From 2fa9a986de88ded5c0768be36b0a7935c2b5777a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 21 Jun 2018 10:48:07 -0500
Subject: [PATCH 001/405] Strip out all but NEIGH_PURE_F and Loca from pair_kim

Progress toward implementation of kim-api-v2 support
---
 src/KIM/pair_kim.cpp | 458 +++++--------------------------------------
 src/KIM/pair_kim.h   |  26 +--
 2 files changed, 56 insertions(+), 428 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index fe638214ba..8947bd6c3b 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -18,8 +18,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the openkim-api-v1.5.0 package and for use with
-   the kim-api-v1.6.0 (and newer) package
+   Designed for use with the kim-api-v1.6.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <cstring>
@@ -42,13 +41,6 @@
 #include "KIM_API.h"
 #include "KIM_API_status.h"
 
-#ifndef KIM_API_VERSION_MAJOR
-// support v1.5.0
-#define KIM_API_VERSION_MAJOR 1
-#define KIM_API_VERSION_MINOR 5
-#define KIM_API_VERSION_PATCH 0
-#endif
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -81,10 +73,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    kim_global_cutoff(0.0),
    lmps_maxalloc(0),
    kim_particleSpecies(0),
-   lmps_force_tmp(0),
-   lmps_stripped_neigh_list(0),
-   kim_iterator_position(0),
-   Rij(0)
+   lmps_stripped_neigh_list(0)
 {
    // Initialize Pair data members to appropriate values
    single_enable = 0;  // We do not provide the Single() function
@@ -115,7 +104,6 @@ PairKIM::~PairKIM()
 
    // clean up local memory used to support KIM interface
    memory->destroy(kim_particleSpecies);
-   memory->destroy(lmps_force_tmp);
    memory->destroy(lmps_stripped_neigh_list);
 
    // clean up allocated memory for standard Pair class usage
@@ -126,9 +114,6 @@ PairKIM::~PairKIM()
       delete [] lmps_map_species_to_unique;
    }
 
-   // clean up Rij array
-   memory->destroy(Rij);
-
    // clean up KIM interface (if necessary)
    kim_free();
 
@@ -150,11 +135,9 @@ void PairKIM::compute(int eflag , int vflag)
    // needs to be atom->nmax in length
    if (atom->nmax > lmps_maxalloc) {
       memory->destroy(kim_particleSpecies);
-      memory->destroy(lmps_force_tmp);
 
       lmps_maxalloc = atom->nmax;
       memory->create(kim_particleSpecies,lmps_maxalloc,"pair:kim_particleSpecies");
-      memory->create(lmps_force_tmp,lmps_maxalloc,3,"pair:lmps_force_tmp");
    }
 
    // kim_particleSpecies = KIM atom species for each LAMMPS atom
@@ -167,11 +150,6 @@ void PairKIM::compute(int eflag , int vflag)
    for (int i = 0; i < nall; i++) {
       ielement = lmps_map_species_to_unique[species[i]];
       ielement = MAX(ielement,0);
-      // @@ this (above line) provides bogus info
-      // @@ (when lmps_map_species_to_unique[species[i]]==-1) to KIM, but
-      // @@ I guess this only happens when lmps_hybrid==true,
-      // @@ and we are sure that iterator mode will
-      // @@ not use these atoms.... (?)
       kim_particleSpecies[i] = kim_particle_codes[ielement];
    }
 
@@ -193,16 +171,6 @@ void PairKIM::compute(int eflag , int vflag)
    // assemble force and particleVirial if needed
    if (!lmps_using_newton) comm->reverse_comm_pair(this);
 
-   // sum lmps_force_tmp to f if running in hybrid mode
-   if (lmps_hybrid) {
-      double **f = atom->f;
-      for (int i = 0; i < nall; i++) {
-         f[i][0] += lmps_force_tmp[i][0];
-         f[i][1] += lmps_force_tmp[i][1];
-         f[i][2] += lmps_force_tmp[i][2];
-      }
-   }
-
    if ((no_virial_fdotr_compute == 1) && (vflag_global))
    {  // flip sign and order of virial if KIM is computing it
       for (int i = 0; i < 3; ++i) virial[i] = -1.0*virial[i];
@@ -313,6 +281,7 @@ void PairKIM::settings(int narg, char **arg)
    strcpy(kim_modelname, arg[1]);
 
    // set print_kim_file
+   // @@@ should be removed for v2; update docs
    if ((2 == narg) || ('0' == *(arg[2])))
    {
      print_kim_file = false;
@@ -341,13 +310,19 @@ void PairKIM::coeff(int narg, char **arg)
    if (narg != 2 + atom->ntypes)
       error->all(FLERR,"Incorrect args for pair coefficients");
 
+   // insure I,J args are * *
+
+   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+     error->all(FLERR,"Incorrect args for pair coefficients");
+
+
    int ilo,ihi,jlo,jhi;
    force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
    force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
    // read args that map atom species to KIM elements
    // lmps_map_species_to_unique[i] =
-   // which element the Ith atom type is, -1 if NULL
+   // which element the Ith atom type is
    // lmps_num_unique_elements = # of unique elements
    // lmps_unique_elements = list of element names
 
@@ -360,23 +335,20 @@ void PairKIM::coeff(int narg, char **arg)
    lmps_unique_elements = new char*[atom->ntypes];
    for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = 0;
 
+
+   // Assume all species arguments are valid
+   // errors will be detected by kim_api_init() matching
    lmps_num_unique_elements = 0;
    for (i = 2; i < narg; i++) {
-      if (strcmp(arg[i],"NULL") == 0) {
-         if (!lmps_hybrid)
-           error->all(FLERR,"Invalid args for non-hybrid pair coefficients");
-         lmps_map_species_to_unique[i-1] = -1;
-         continue;
-      }
-      for (j = 0; j < lmps_num_unique_elements; j++)
-         if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
-      lmps_map_species_to_unique[i-1] = j;
-      if (j == lmps_num_unique_elements) {
-         n = strlen(arg[i]) + 1;
-         lmps_unique_elements[j] = new char[n];
-         strcpy(lmps_unique_elements[j],arg[i]);
-         lmps_num_unique_elements++;
-      }
+     for (j = 0; j < lmps_num_unique_elements; j++)
+       if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
+     lmps_map_species_to_unique[i-1] = j;
+     if (j == lmps_num_unique_elements) {
+       n = strlen(arg[i]) + 1;
+       lmps_unique_elements[j] = new char[n];
+       strcpy(lmps_unique_elements[j],arg[i]);
+       lmps_num_unique_elements++;
+     }
    }
 
    int count = 0;
@@ -419,43 +391,18 @@ void PairKIM::init_style()
       else
       {
          kim_model_init_ok = true;
-
-         // allocate enough memory to ensure we are safe
-         // (by using neighbor->oneatom)
-         if (kim_model_using_Rij)
-           memory->create(Rij,3*(neighbor->oneatom),"pair:Rij");
       }
    }
 
-   // request none, half, or full neighbor list
-   // depending on KIM model requirement
+   // make sure comm_reverse expects (at most) 9 values when newton is off
+   if (!lmps_using_newton) comm_reverse_off = 9;
 
+   // request full neighbor list
    int irequest = neighbor->request(this,instance_me);
-   if (kim_model_using_cluster)
-   {
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->full = 0;
-   }
-   else
-   {
-      // make sure comm_reverse expects (at most) 9 values when newton is off
-      if (!lmps_using_newton) comm_reverse_off = 9;
-
-      if (kim_model_using_half)
-      {
-         neighbor->requests[irequest]->half = 1;
-         neighbor->requests[irequest]->full = 0;
-         // make sure half lists also include local-ghost pairs
-         if (lmps_using_newton) neighbor->requests[irequest]->newton = 2;
-      }
-      else
-      {
-         neighbor->requests[irequest]->half = 0;
-         neighbor->requests[irequest]->full = 1;
-         // make sure full lists also include local-ghost pairs
-         if (lmps_using_newton) neighbor->requests[irequest]->newton = 0;
-      }
-   }
+   neighbor->requests[irequest]->half = 0;
+   neighbor->requests[irequest]->full = 1;
+   // make sure full lists also include local-ghost pairs
+   if (lmps_using_newton) neighbor->requests[irequest]->newton = 0;
 
    return;
 }
@@ -476,27 +423,11 @@ double PairKIM::init_one(int i, int j)
 
 /* ---------------------------------------------------------------------- */
 
-void PairKIM::reinit()
-{
-  // This is called by fix-adapt
-
-  // Call parent class implementation
-  Pair::reinit();
-
-  // Then reinit KIM model
-  int kimerror;
-  kimerror = pkim->model_reinit();
-  kim_error(__LINE__,"model_reinit unsuccessful", kimerror);
-}
-
-/* ---------------------------------------------------------------------- */
-
 int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 {
    int i,m,last;
    double *fp;
-   if (lmps_hybrid) fp = &(lmps_force_tmp[0][0]);
-   else fp = &(atom->f[0][0]);
+   fp = &(atom->f[0][0]);
 
    m = 0;
    last = first + n;
@@ -555,8 +486,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 {
    int i,j,m;
    double *fp;
-   if (lmps_hybrid) fp = &(lmps_force_tmp[0][0]);
-   else fp = &(atom->f[0][0]);
+   fp = &(atom->f[0][0]);
 
    m = 0;
    if ((kim_model_has_forces) && ((vflag_atom == 0) ||
@@ -643,13 +573,6 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
    int kimerror;
    PairKIM *self = (PairKIM *) pkim->get_sim_buffer(&kimerror);
 
-   if (self->kim_model_using_Rij) {
-      *pRij = &(self->Rij[0]);
-   } else {
-      *pRij = 0;
-   }
-
-
    // subvert KIM api by using direct access to self->list
    //
    // get neighObj from KIM API obj
@@ -671,53 +594,7 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
    firstneigh = neiobj->firstneigh; // ptr to 1st J int value of each I atom
 
    if (*mode==0){ //iterator mode
-      if (*request==1) { //increment iterator
-         if (self->kim_iterator_position < inum) {
-            *atom = ilist[self->kim_iterator_position];
-            *numnei = numneigh[*atom];
-
-            // strip off neighbor mask for molecular systems
-            if (!self->lmps_using_molecular)
-               *nei1atom = firstneigh[*atom];
-            else
-            {
-               int n = *numnei;
-               int *ptr = firstneigh[*atom];
-               int *lmps_stripped_neigh_list = self->lmps_stripped_neigh_list;
-               for (int i = 0; i < n; i++)
-                  lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
-               *nei1atom = lmps_stripped_neigh_list;
-            }
-
-            // set Rij if needed
-            if (self->kim_model_using_Rij) {
-               double* x = (double *)
-                 (*pkim).get_data_by_index(self->kim_ind_coordinates,
-                                           &kimerror);
-               for (jj=0; jj < *numnei; jj++) {
-                  int i = *atom;
-                  j = (*nei1atom)[jj];
-                  self->Rij[jj*3 +0] = -x[i*3+0] + x[j*3+0];
-                  self->Rij[jj*3 +1] = -x[i*3+1] + x[j*3+1];
-                  self->Rij[jj*3 +2] = -x[i*3+2] + x[j*3+2];
-               }
-            }
-
-            // increment iterator
-            self->kim_iterator_position++;
-
-            return KIM_STATUS_OK; //successful increment
-         } else if (self->kim_iterator_position == inum) {
-            *numnei = 0;
-            return KIM_STATUS_NEIGH_ITER_PAST_END; //reached end by iterator
-         } else if (self->kim_iterator_position > inum || inum < 0){
-            self->error->one(FLERR, "KIM neighbor iterator exceeded range");
-         }
-      } else if (*request == 0){ //restart iterator
-         self->kim_iterator_position = 0;
-         *numnei = 0;
-         return KIM_STATUS_NEIGH_ITER_INIT_OK; //succsesful restart
-      }
+     return KIM_STATUS_NEIGH_INVALID_MODE; //unsupported mode
    } else if (*mode == 1){//locator mode
       //...
       if (*request < inum) {
@@ -737,18 +614,7 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
             *nei1atom = lmps_stripped_neigh_list;
          }
 
-         // set Rij if needed
-         if (self->kim_model_using_Rij){
-            double* x = (double *)
-              (*pkim).get_data_by_index(self->kim_ind_coordinates, &kimerror);
-            for(int jj=0; jj < *numnei; jj++){
-               int i = *atom;
-               int j = (*nei1atom)[jj];
-               self->Rij[jj*3 +0] = -x[i*3+0] + x[j*3+0];
-               self->Rij[jj*3 +1] = -x[i*3+1] + x[j*3+1];
-               self->Rij[jj*3 +2] = -x[i*3+2] + x[j*3+2];
-            }
-         }
+         *pRij = NULL;
          return KIM_STATUS_OK; //successful end
       }
       else if (*request >= nAtoms || inum < 0)
@@ -800,8 +666,6 @@ void PairKIM::kim_init()
 {
    int kimerror;
 
-   //
-
    // determine KIM Model capabilities (used in this function below)
    set_kim_model_has_flags();
 
@@ -827,40 +691,19 @@ void PairKIM::kim_init()
       test_descriptor_string = 0;
    }
 
-   // determine kim_model_using_* true/false values
-   //
-   // check for half or full list
-   kim_model_using_half = (pkim->is_half_neighbors(&kimerror));
-   //
-   const char* NBC_method;
-   kimerror = pkim->get_NBC_method(&NBC_method);
-   kim_error(__LINE__,"NBC method not set",kimerror);
-   // check for CLUSTER mode
-   kim_model_using_cluster = (strcmp(NBC_method,"CLUSTER")==0);
-   // check if Rij needed for get_neigh
-   kim_model_using_Rij = ((strcmp(NBC_method,"NEIGH_RVEC_H")==0) ||
-                          (strcmp(NBC_method,"NEIGH_RVEC_F")==0));
-
    // get correct index of each variable in kim_api object
-   pkim->getm_index(&kimerror, 3*13,
+   pkim->getm_index(&kimerror, 3*12,
     "coordinates", &kim_ind_coordinates, 1,
     "cutoff", &kim_ind_cutoff, 1,
     "numberOfParticles", &kim_ind_numberOfParticles, 1,
-#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5
-    "numberParticleTypes", &kim_ind_numberOfSpecies, 1,
-    "particleTypes", &kim_ind_particleSpecies, 1,
-#else
     "numberOfSpecies", &kim_ind_numberOfSpecies, 1,
     "particleSpecies", &kim_ind_particleSpecies, 1,
-#endif
-    "numberContributingParticles", &kim_ind_numberContributingParticles,
-                                   kim_model_using_half,
     "particleEnergy", &kim_ind_particleEnergy,
                       (int) kim_model_has_particleEnergy,
     "energy", &kim_ind_energy, (int) kim_model_has_energy,
     "forces", &kim_ind_forces, (int) kim_model_has_forces,
-    "neighObject", &kim_ind_neighObject, (int) !kim_model_using_cluster,
-    "get_neigh", &kim_ind_get_neigh, (int) !kim_model_using_cluster,
+    "neighObject", &kim_ind_neighObject, 1,
+    "get_neigh", &kim_ind_get_neigh, 1,
     "particleVirial", &kim_ind_particleVirial,
                       (int) kim_model_has_particleVirial,
     "virial", &kim_ind_virial, no_virial_fdotr_compute);
@@ -891,21 +734,17 @@ void PairKIM::set_statics()
    lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
 
    int kimerror;
-   pkim->setm_data_by_index(&kimerror, 4*6,
+   pkim->setm_data_by_index(&kimerror, 4*5,
     kim_ind_numberOfSpecies, 1, (void *) &(atom->ntypes), 1,
     kim_ind_cutoff, 1, (void *) &(kim_global_cutoff), 1,
     kim_ind_numberOfParticles, 1, (void *) &lmps_local_tot_num_atoms,  1,
-    kim_ind_numberContributingParticles, 1, (void *) &(atom->nlocal),
-                                         (int) kim_model_using_half,
     kim_ind_energy, 1, (void *) &(eng_vdwl), (int) kim_model_has_energy,
     kim_ind_virial, 1, (void *) &(virial[0]), no_virial_fdotr_compute);
    kim_error(__LINE__, "setm_data_by_index", kimerror);
-   if (!kim_model_using_cluster)
-   {
-      kimerror = pkim->set_method_by_index(kim_ind_get_neigh, 1,
-                                           (func_ptr) &get_neigh);
-      kim_error(__LINE__, "set_method_by_index", kimerror);
-   }
+
+   kimerror = pkim->set_method_by_index(kim_ind_get_neigh, 1,
+                                        (func_ptr) &get_neigh);
+   kim_error(__LINE__, "set_method_by_index", kimerror);
 
    pkim->set_sim_buffer((void *)this, &kimerror);
    kim_error(__LINE__, "set_sim_buffer", kimerror);
@@ -942,13 +781,9 @@ void PairKIM::set_volatiles()
 
    if (kim_model_has_forces)
    {
-      if (lmps_hybrid)
-         kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3,
-                                            (void*) &(lmps_force_tmp[0][0]));
-      else
-         kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3,
-                                            (void*) &(atom->f[0][0]));
-      kim_error(__LINE__, "setm_data_by_index", kimerror);
+     kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3,
+                                        (void*) &(atom->f[0][0]));
+     kim_error(__LINE__, "set_data_by_index", kimerror);
    }
 
    // subvert the KIM api by direct access to this->list in get_neigh
@@ -994,16 +829,10 @@ void PairKIM::set_lmps_flags()
    }
 
    // determine if running with pair hybrid
-   lmps_hybrid = (force->pair_match("hybrid",0));
-
-   // support cluster mode if everything is just right
-   lmps_support_cluster = ((domain->xperiodic == 0 &&
-                            domain->yperiodic == 0 &&
-                            domain->zperiodic == 0
-                           )
-                           &&
-                           (comm->nprocs == 1)
-                          );
+   if (force->pair_match("hybrid",0))
+   {
+     error->all(FLERR,"pair_kim does not support hybrid.");
+   }
 
    // determine unit system and set lmps_units flag
    if ((strcmp(update->unit_style,"real")==0))
@@ -1177,30 +1006,9 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
       "\n"
       "CONVENTIONS:\n"
       "# Name                  Type\n"
-      "ZeroBasedLists          flag\n");
-   // can use iterator or locator neighbor mode, unless in hybrid mode
-   if (lmps_hybrid)
-      strcat(*test_descriptor_string,
-      "Neigh_IterAccess        flag\n");
-   else
-      strcat(*test_descriptor_string,
-      "Neigh_BothAccess        flag\n\n");
-
-   strcat(*test_descriptor_string,
-      "NEIGH_PURE_H            flag\n"
-      "NEIGH_PURE_F            flag\n"
-      "NEIGH_RVEC_H            flag\n"
-      "NEIGH_RVEC_F            flag\n");
-   // @@ add code for MI_OPBC_? support ????
-   if (lmps_support_cluster)
-   {
-      strcat(*test_descriptor_string,
-      "CLUSTER                 flag\n\n");
-   }
-   else
-   {
-      strcat(*test_descriptor_string, "\n");
-   }
+      "ZeroBasedLists          flag\n"
+      "Neigh_LocaAccess        flag\n"
+      "NEIGH_PURE_F            flag\n\n");
 
    // Write input section
    strcat(*test_descriptor_string,
@@ -1208,14 +1016,8 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
       "MODEL_INPUT:\n"
       "# Name                         Type         Unit    Shape\n"
       "numberOfParticles              integer      none    []\n"
-      "numberContributingParticles    integer      none    []\n"
-#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5
-      "numberParticleTypes            integer      none    []\n"
-      "particleTypes                  integer      none    "
-#else
       "numberOfSpecies                integer      none    []\n"
       "particleSpecies                integer      none    "
-#endif
       "[numberOfParticles]\n"
       "coordinates                    double       length  "
       "[numberOfParticles,3]\n"
@@ -1256,161 +1058,3 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
 
    return;
 }
-
-void *PairKIM::extract(const char *str, int &dim)
-{
-  void *paramData;
-  int kimerror=0;
-  int ier;
-  int dummyint;
-  int isIndexed = 0;
-  const int MAXLINE = 1024;
-  int rank;
-  int validParam = 0;
-  int numParams;
-  int *speciesIndex = new int[MAXLINE];
-  char *paramStr = new char[MAXLINE];
-  char *paramName;
-  char *indexStr;
-  char message[MAXLINE];
-  int offset;
-  double* paramPtr;
-
-  // set dim to 0, we will always deal with scalars to circumvent lammps species
-  // indexing
-  dim = 0;
-
-  // copy the input str into paramStr for parsing
-  strcpy(paramStr, str);
-  // get the name of the parameter (whatever is before ":")
-  paramName = strtok(paramStr, ":");
-  if (0 == strcmp(paramName, str))
-    paramName = (char*) str;
-  else
-    isIndexed = 1;
-
-  // parse the rest of the string into tokens deliminated by "," and convert
-  // them to integers, saving them into speciesIndex
-  int count = -1;
-  if (isIndexed == 1)
-  {
-    while((indexStr = strtok(NULL, ",")) != NULL)
-    {
-      count++;
-      ier = sscanf(indexStr, "%d", &speciesIndex[count]);
-      if (ier != 1)
-      {
-        ier = -1;
-        break;
-      }
-    }
-  }
-  if (ier == -1)
-  {
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] paramStr, paramStr = 0;
-    kim_error(__LINE__,"error in PairKIM::extract(), invalid parameter-indicie format", KIM_STATUS_FAIL);
-  }
-
-  // check to make sure that the requested parameter is a valid free parameter
-
-  kimerror = pkim->get_num_params(&numParams, &dummyint);
-  kim_error(__LINE__, "get_num_free_params", kimerror);
-  char **freeParamNames = new char*[numParams];
-  for (int k = 0; k < numParams; k++)
-  {
-    kimerror = pkim->get_free_parameter(k, (const char**) &freeParamNames[k]);
-    kim_error(__LINE__, "get_free_parameter", kimerror);
-    if (0 == strcmp(paramName, freeParamNames[k]))
-    {
-      validParam = 1;
-      break;
-    }
-  }
-  delete [] freeParamNames, freeParamNames = 0;
-  if (validParam == 0)
-  {
-    sprintf(message, "Invalid parameter to adapt: \"%s\" is not a FREE_PARAM", paramName);
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] paramStr, paramStr = 0;
-    kim_error(__LINE__, message, KIM_STATUS_FAIL);
-  }
-
-  // get the parameter arry from pkim object
-  paramData = pkim->get_data(paramName, &kimerror);
-  if (kimerror == KIM_STATUS_FAIL)
-  {
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] paramStr, paramStr = 0;
-  }
-  kim_error(__LINE__,"get_data",kimerror);
-
-  // get rank and shape of parameter
-  rank = (*pkim).get_rank(paramName, &kimerror);
-  if (kimerror == KIM_STATUS_FAIL)
-  {
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] paramStr, paramStr = 0;
-  }
-  kim_error(__LINE__,"get_rank",kimerror);
-
-  int *shape = new int[MAXLINE];
-  dummyint = (*pkim).get_shape(paramName, shape, &kimerror);
-  if (kimerror == KIM_STATUS_FAIL)
-  {
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] paramStr, paramStr = 0;
-    delete [] shape, shape = 0;
-  }
-  kim_error(__LINE__,"get_shape",kimerror);
-
-  delete [] paramStr, paramStr = 0;
-  // check that number of inputs is rank, and that input indicies are less than
-  // their respective dimensions in shape
-  if ((count+1) != rank)
-  {
-    sprintf(message, "Number of input indicies not equal to rank of specified parameter (%d)", rank);
-    kimerror = KIM_STATUS_FAIL;
-    delete [] speciesIndex, speciesIndex = 0;
-    delete [] shape, shape = 0;
-    kim_error(__LINE__,message, kimerror);
-  }
-  if (isIndexed == 1)
-  {
-    for (int i=0; i <= count; i++)
-    {
-      if (shape[i] <= speciesIndex[i] || speciesIndex[i] < 0)
-      {
-        kimerror = KIM_STATUS_FAIL;
-        break;
-      }
-    }
-  }
-  delete [] shape, shape = 0;
-  if (kimerror == KIM_STATUS_FAIL)
-  {
-    sprintf(message, "One or more parameter indicies out of bounds");
-    delete [] speciesIndex, speciesIndex = 0;
-    kim_error(__LINE__, message, kimerror);
-  }
-
-  // Cast it to a double
-  paramPtr = static_cast<double*>(paramData);
-
-  // If it is indexed (not just a scalar for the whole model), then get pointer
-  // corresponding to specified indicies by calculating the adress offset using
-  // specified indicies and the shape
-  if (isIndexed == 1)
-  {
-     offset = 0;
-     for (int i = 0; i < (rank-1); i++)
-     {
-       offset = (offset + speciesIndex[i]) * shape[i+1];
-     }
-     offset = offset + speciesIndex[(rank - 1)];
-     paramPtr = (paramPtr + offset);
-  }
-  delete [] speciesIndex, speciesIndex = 0;
-
-  return ((void*) paramPtr);
-}
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index fb4cda8af9..493aa9066a 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -18,8 +18,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the openkim-api-v1.5.0 package and for use with
-   the kim-api-v1.6.0 (and newer) package
+   Designed for use with the kim-api-v1.6.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
@@ -49,11 +48,9 @@ namespace LAMMPS_NS {
       virtual void coeff(int, char**);
       virtual void init_style();
       virtual double init_one(int, int);
-      virtual void reinit();
       virtual int pack_reverse_comm(int, int, double*);
       virtual void unpack_reverse_comm(int, int*, double*);
       virtual double memory_usage();
-      void *extract(const char *, int &);
 
    private:
       // (nearly) all bool flags are not initialized in constructor, but set
@@ -80,9 +77,6 @@ namespace LAMMPS_NS {
       // values set in set_lmps_flags(), called from init_style()
       bool lmps_using_newton;
       bool lmps_using_molecular;
-      bool lmps_hybrid;             // true if running with pair hybrid
-      bool lmps_support_cluster;    // true if running in mode compat.
-                                    // with CLUSTER
       enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
       unit_sys lmps_units;
 
@@ -95,9 +89,6 @@ namespace LAMMPS_NS {
 
       // values set in kim_init(), after call to string_init(_)
       bool kim_init_ok;
-      bool kim_model_using_half;
-      bool kim_model_using_cluster;
-      bool kim_model_using_Rij;
       int kim_ind_coordinates;
       int kim_ind_numberOfParticles;
       int kim_ind_numberContributingParticles;
@@ -125,16 +116,9 @@ namespace LAMMPS_NS {
       // values set in compute()
       int lmps_maxalloc;              // max allocated memory value
       int* kim_particleSpecies;       // array of KIM particle species
-      double** lmps_force_tmp;        // temp storage for f, when running in
-                                      // hybrid mode needed to avoid resetting
-                                      // f to zero in each object
       int* lmps_stripped_neigh_list;  // neighbors of one atom, used when LAMMPS
                                       // is in molecular mode
 
-      // values used in get_neigh()
-      int kim_iterator_position;      //get_neigh iterator current position
-      double *Rij;
-
       // KIM specific helper functions
       void kim_error(int, const char *, int);
       void kim_init();
@@ -199,19 +183,19 @@ Self-explanatory. Check the input script or data file.
 
 W: KIM Model does not provide `energy'; Potential energy will be zero
 
-UNDOCUMENTED
+Self-explanatory.
 
 W: KIM Model does not provide `forces'; Forces will be zero
 
-UNDOCUMENTED
+Self-explanatory.
 
 W: KIM Model does not provide `particleEnergy'; energy per atom will be zero
 
-UNDOCUMENTED
+Self-explanatory.
 
 W: KIM Model does not provide `particleVirial'; virial per atom will be zero
 
-UNDOCUMENTED
+
 
 E: Test_descriptor_string already allocated
 

From 8bbba22867fd451d451875b72b3c462b79815c9d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 22 Jun 2018 13:33:15 -0500
Subject: [PATCH 002/405] First working version of pair_kim with kim-api-v2

---
 lib/kim/Install.py      |   8 +-
 lib/kim/Makefile.lammps |   6 +-
 src/KIM/pair_kim.cpp    | 677 ++++++++++++++++------------------------
 src/KIM/pair_kim.h      |  40 ++-
 4 files changed, 289 insertions(+), 442 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index d098250906..1bcaffd34a 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version  -a kim-name
 specify one or more options, order does not matter
 
   -v = version of KIM API library to use
-       default = kim-api-v1.9.5 (current as of May 2018)
+       default = kim-api-v2.0.0-beta.0 (current as of June 2018)
   -b = download and build base KIM API library with example Models
        this will delete any previous installation in the current folder
   -n = do NOT download and build base KIM API library.
@@ -109,7 +109,7 @@ nargs = len(args)
 if nargs == 0: error()
 
 thisdir = os.environ['PWD']
-version = "kim-api-v1.9.5"
+version = "kim-api-v2.0.0-beta.0"
 
 buildflag = False
 everythingflag = False
@@ -234,7 +234,7 @@ if buildflag:
   # add all OpenKIM models, if desired
   if everythingflag:
     print("Adding all OpenKIM models, this will take a while ...")
-    cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir)
+    cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir)
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     if verboseflag: print(txt.decode("UTF-8"))
 
@@ -251,6 +251,6 @@ if addflag:
     error()
 
   # download single model
-  cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
+  cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   if verboseflag: print (txt.decode("UTF-8"))
diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps
index d73891d1e2..c7c9d9fd2f 100644
--- a/lib/kim/Makefile.lammps
+++ b/lib/kim/Makefile.lammps
@@ -18,10 +18,10 @@
 
 include ../../lib/kim/Makefile.KIM_DIR
 
-ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),)
-  KIM_CONFIG_HELPER = kim-api-v1-build-config
+ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config),)
+  KIM_CONFIG_HELPER = kim-api-v2-build-config
 else
-  KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config
+  KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config
 endif
 ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),)
   $(error $(KIM_CONFIG_HELPER) utility is not available.  Something is wrong with your KIM API package setup)
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 8947bd6c3b..413c5303e1 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -37,10 +37,6 @@
 #include "domain.h"
 #include "error.h"
 
-// includes from KIM
-#include "KIM_API.h"
-#include "KIM_API_status.h"
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -55,24 +51,15 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_num_unique_elements(0),
    lmps_units(METAL),
    pkim(0),
-   kim_ind_coordinates(-1),
-   kim_ind_numberOfParticles(-1),
-   kim_ind_numberContributingParticles(-1),
-   kim_ind_numberOfSpecies(-1),
-   kim_ind_particleSpecies(-1),
-   kim_ind_get_neigh(-1),
-   kim_ind_neighObject(-1),
-   kim_ind_cutoff(-1),
-   kim_ind_energy(-1),
-   kim_ind_particleEnergy(-1),
-   kim_ind_forces(-1),
-   kim_ind_virial(-1),
-   kim_ind_particleVirial(-1),
+   pargs(0),
    kim_particle_codes(0),
    lmps_local_tot_num_atoms(0),
-   kim_global_cutoff(0.0),
+   kim_global_influence_distance(0.0),
+   kim_number_of_cutoffs(0),
+   kim_cutoff_values(0),
    lmps_maxalloc(0),
    kim_particleSpecies(0),
+   kim_particleContributing(0),
    lmps_stripped_neigh_list(0)
 {
    // Initialize Pair data members to appropriate values
@@ -104,6 +91,7 @@ PairKIM::~PairKIM()
 
    // clean up local memory used to support KIM interface
    memory->destroy(kim_particleSpecies);
+   memory->destroy(kim_particleContributing);
    memory->destroy(lmps_stripped_neigh_list);
 
    // clean up allocated memory for standard Pair class usage
@@ -131,13 +119,27 @@ void PairKIM::compute(int eflag , int vflag)
    else
       ev_unset();
 
-   // grow kim_particleSpecies array if necessary
+   // grow kim_particleSpecies and kim_particleContributing array if necessary
    // needs to be atom->nmax in length
    if (atom->nmax > lmps_maxalloc) {
       memory->destroy(kim_particleSpecies);
+      memory->destroy(kim_particleContributing);
 
       lmps_maxalloc = atom->nmax;
-      memory->create(kim_particleSpecies,lmps_maxalloc,"pair:kim_particleSpecies");
+      memory->create(kim_particleSpecies,lmps_maxalloc,
+                     "pair:kim_particleSpecies");
+      int kimerror = pargs->SetArgumentPointer(
+          KIM::COMPUTE_ARGUMENT_NAME::particleSpeciesCodes,
+          kim_particleSpecies);
+      memory->create(kim_particleContributing,lmps_maxalloc,
+                     "pair:kim_particleContributing");
+      kimerror = kimerror || pargs->SetArgumentPointer(
+          KIM::COMPUTE_ARGUMENT_NAME::particleContributing,
+          kim_particleContributing);
+      if (kimerror)
+        error->all(
+            FLERR,
+            "Unable to set KIM particle species codes and/or contributing");
    }
 
    // kim_particleSpecies = KIM atom species for each LAMMPS atom
@@ -151,23 +153,17 @@ void PairKIM::compute(int eflag , int vflag)
       ielement = lmps_map_species_to_unique[species[i]];
       ielement = MAX(ielement,0);
       kim_particleSpecies[i] = kim_particle_codes[ielement];
+
+      kim_particleContributing[i] = ( (i<atom->nlocal) ? 1 : 0 );
    }
 
    // pass current atom pointers to KIM
    set_volatiles();
 
-   pkim->setm_compute_by_index(&kimerror,3*3,
-                               kim_ind_particleEnergy, eflag_atom,
-                                (int) kim_model_has_particleEnergy,
-                               kim_ind_particleVirial, vflag_atom,
-                                (int) kim_model_has_particleVirial,
-                               kim_ind_virial, vflag_global!=0,
-                                no_virial_fdotr_compute);
-   kim_error(__LINE__,"setm_compute_by_index",kimerror);
-
    // compute via KIM model
-   kimerror = pkim->model_compute();
-   kim_error(__LINE__,"PairKIM::pkim->model_compute() error",kimerror);
+   kimerror = pkim->Compute(pargs);
+   if (kimerror) error->all(FLERR,"KIM Compute returned error");
+
    // assemble force and particleVirial if needed
    if (!lmps_using_newton) comm->reverse_comm_pair(this);
 
@@ -280,17 +276,6 @@ void PairKIM::settings(int narg, char **arg)
    kim_modelname = new char[nmlen+1];
    strcpy(kim_modelname, arg[1]);
 
-   // set print_kim_file
-   // @@@ should be removed for v2; update docs
-   if ((2 == narg) || ('0' == *(arg[2])))
-   {
-     print_kim_file = false;
-   }
-   else
-   {
-     print_kim_file = true;
-   }
-
    return;
 }
 
@@ -385,13 +370,6 @@ void PairKIM::init_style()
    if (!kim_init_ok)
    {
       kim_init();
-      kimerror = pkim->model_init();
-      if (kimerror != KIM_STATUS_OK)
-         kim_error(__LINE__, "KIM API:model_init() failed", kimerror);
-      else
-      {
-         kim_model_init_ok = true;
-      }
    }
 
    // make sure comm_reverse expects (at most) 9 values when newton is off
@@ -418,7 +396,7 @@ double PairKIM::init_one(int i, int j)
 
    if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
-   return kim_global_cutoff;
+   return kim_global_influence_distance;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -554,38 +532,31 @@ double PairKIM::memory_usage()
    KIM-specific interface
 ------------------------------------------------------------------------- */
 
-void PairKIM::kim_error(int ln, const char* msg, int errcode)
+int PairKIM::get_neigh(void const * const dataObject,
+                       int const numberOfCutoffs, double const * const cutoffs,
+                       int const neighborListIndex, int const particleNumber,
+                       int * const numberOfNeighbors,
+                       int const ** const neighborsOfParticle)
 {
-   if (errcode == KIM_STATUS_OK) return;
-   KIM_API_model::report_error(ln,(char *) __FILE__, (char *) msg,errcode);
-   error->all(__FILE__,ln,"Internal KIM error");
+   PairKIM const * const Model
+       = reinterpret_cast<PairKIM const * const>(dataObject);
 
-   return;
-}
+   if ((numberOfCutoffs != 1) || (cutoffs[0] > Model->kim_cutoff_values[0]))
+     return true;
 
-/* ---------------------------------------------------------------------- */
+   if (neighborListIndex != 0) return true;
 
-int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
-                       int *atom, int *numnei, int **nei1atom, double **pRij)
-{
-   KIM_API_model *pkim = (KIM_API_model *) *kimmdl;
+   // initialize numNeigh
+   *numberOfNeighbors = 0;
 
-   int kimerror;
-   PairKIM *self = (PairKIM *) pkim->get_sim_buffer(&kimerror);
+   if ((particleNumber >= Model->lmps_local_tot_num_atoms) ||
+       (particleNumber < 0)) /* invalid id */
+   {
+     return true;
+   }
 
-   // subvert KIM api by using direct access to self->list
-   //
-   // get neighObj from KIM API obj
-   // NeighList * neiobj = (NeighList * )
-   // (*pkim).get_data_by_index(self->kim_ind_neighObject, &kimerror);
-   NeighList * neiobj = self->list;
-
-   // subvert KIM api by using direct acces to self->lmps_local_tot_num_atoms
-   //
-   //int * pnAtoms = (int *)
-   // (*pkim).get_data_by_index(self->kim_ind_numberOfParticles, &kimerror);
-   //int nAtoms = *pnAtoms;
-   int nAtoms = self->lmps_local_tot_num_atoms;
+   NeighList * neiobj = Model->list;
+   int nAtoms = Model->lmps_local_tot_num_atoms;
 
    int j, jj, inum, *ilist, *numneigh, **firstneigh;
    inum = neiobj->inum;             //# of I atoms neighbors are stored for
@@ -593,40 +564,21 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
    numneigh = neiobj->numneigh;     // # of J neighbors for each I atom
    firstneigh = neiobj->firstneigh; // ptr to 1st J int value of each I atom
 
-   if (*mode==0){ //iterator mode
-     return KIM_STATUS_NEIGH_INVALID_MODE; //unsupported mode
-   } else if (*mode == 1){//locator mode
-      //...
-      if (*request < inum) {
-         *atom = *request;
-         *numnei = numneigh[*atom];
+   *numberOfNeighbors = numneigh[particleNumber];
 
-         // strip off neighbor mask for molecular systems
-         if (!self->lmps_using_molecular)
-            *nei1atom = firstneigh[*atom];
-         else
-         {
-            int n = *numnei;
-            int *ptr = firstneigh[*atom];
-            int *lmps_stripped_neigh_list = self->lmps_stripped_neigh_list;
-            for (int i = 0; i < n; i++)
-               lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
-            *nei1atom = lmps_stripped_neigh_list;
-         }
-
-         *pRij = NULL;
-         return KIM_STATUS_OK; //successful end
-      }
-      else if (*request >= nAtoms || inum < 0)
-         return KIM_STATUS_NEIGH_INVALID_REQUEST;
-      else if (*request >= inum) {
-         *atom = *request;
-         *numnei = 0;
-         return KIM_STATUS_OK; //successfull but no neighbors in the list
-      }
-   } else return KIM_STATUS_NEIGH_INVALID_MODE; //invalid mode
-
-   return -16; //should not get here: unspecified error
+   // strip off neighbor mask for molecular systems
+   if (!Model->lmps_using_molecular)
+     *neighborsOfParticle = firstneigh[particleNumber];
+   else
+   {
+     int n = *numberOfNeighbors;
+     int *ptr = firstneigh[particleNumber];
+     int *lmps_stripped_neigh_list = Model->lmps_stripped_neigh_list;
+     for (int i = 0; i < n; i++)
+       lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
+     *neighborsOfParticle = lmps_stripped_neigh_list;
+   }
+   return false;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -637,19 +589,15 @@ void PairKIM::kim_free()
 
    if (kim_model_init_ok)
    {
-      kimerror = pkim->model_destroy();
-      kim_model_init_ok = false;
-   }
-   if (kim_init_ok)
-   {
-      pkim->free(&kimerror);
-      kim_init_ok = false;
-   }
-   if (pkim != 0)
-   {
-      delete pkim;
-      pkim = 0;
+     int kimerror = pkim->ComputeArgumentsDestroy(&pargs);
+     if (kimerror)
+       error->all(FLERR,"Unable to destroy Compute Arguments Object");
+
+     KIM::Model::Destroy(&pkim);
+     kim_model_init_ok = false;
    }
+   kim_init_ok = false;
+
    if (kim_particle_codes_ok)
    {
       delete [] kim_particle_codes;
@@ -666,58 +614,47 @@ void PairKIM::kim_init()
 {
    int kimerror;
 
+   // initialize KIM model
+   int requestedUnitsAccepted;
+   kimerror = KIM::Model::Create(
+       KIM::NUMBERING::zeroBased,
+       lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit,
+       kim_modelname,
+       &requestedUnitsAccepted,
+       &pkim);
+   if (kimerror)
+     error->all(FLERR,"KIM ModelCreate failed");
+   else {
+     if (!requestedUnitsAccepted) {
+       // @@@ error for now.  Fix as needed
+       error->all(FLERR,"KIM Model did not accept the requested unit system");
+     }
+
+     kimerror = pkim->ComputeArgumentsCreate(&pargs);
+     if (kimerror)
+       error->all(FLERR,"KIM ComputeArgumentsCreate failed");
+     else
+       kim_init_ok = true;
+   }
+
    // determine KIM Model capabilities (used in this function below)
    set_kim_model_has_flags();
 
-   // create appropriate KIM descriptor file
-   char* test_descriptor_string = 0;
-   // allocate memory for test_descriptor_string and write descriptor file
-   write_descriptor(&test_descriptor_string);
-   // print descriptor
-   if (print_kim_file)
-   {
-      error->message(FLERR, test_descriptor_string);
-   }
-
-   // initialize KIM model
-   pkim = new KIM_API_model();
-   kimerror = pkim->string_init(test_descriptor_string, kim_modelname);
-   if (kimerror != KIM_STATUS_OK)
-      kim_error(__LINE__,"KIM initialization failed", kimerror);
-   else
-   {
-      kim_init_ok = true;
-      delete [] test_descriptor_string;
-      test_descriptor_string = 0;
-   }
-
-   // get correct index of each variable in kim_api object
-   pkim->getm_index(&kimerror, 3*12,
-    "coordinates", &kim_ind_coordinates, 1,
-    "cutoff", &kim_ind_cutoff, 1,
-    "numberOfParticles", &kim_ind_numberOfParticles, 1,
-    "numberOfSpecies", &kim_ind_numberOfSpecies, 1,
-    "particleSpecies", &kim_ind_particleSpecies, 1,
-    "particleEnergy", &kim_ind_particleEnergy,
-                      (int) kim_model_has_particleEnergy,
-    "energy", &kim_ind_energy, (int) kim_model_has_energy,
-    "forces", &kim_ind_forces, (int) kim_model_has_forces,
-    "neighObject", &kim_ind_neighObject, 1,
-    "get_neigh", &kim_ind_get_neigh, 1,
-    "particleVirial", &kim_ind_particleVirial,
-                      (int) kim_model_has_particleVirial,
-    "virial", &kim_ind_virial, no_virial_fdotr_compute);
-   kim_error(__LINE__,"getm_index",kimerror);
-
    // setup mapping between LAMMPS unique elements and KIM species codes
    kim_particle_codes = new int[lmps_num_unique_elements];
    kim_particle_codes_ok = true;
    for(int i = 0; i < lmps_num_unique_elements; i++){
       int kimerror;
-      kim_particle_codes[i]
-         = pkim->get_species_code(lmps_unique_elements[i], &kimerror);
-      kim_error(__LINE__, "create_kim_particle_codes: symbol not found ",
-                kimerror);
+      int supported;
+      int code;
+      kimerror = pkim->GetSpeciesSupportAndCode(
+          KIM::SpeciesName(lmps_unique_elements[i]),
+          &supported,
+          &code);
+      if (supported)
+        kim_particle_codes[i] = code;
+      else
+        error->all(FLERR,"create_kim_particle_codes: symbol not found ");
    }
 
    // set pointer values in KIM API object that will not change during run
@@ -733,21 +670,26 @@ void PairKIM::set_statics()
    // set total number of atoms
    lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
 
-   int kimerror;
-   pkim->setm_data_by_index(&kimerror, 4*5,
-    kim_ind_numberOfSpecies, 1, (void *) &(atom->ntypes), 1,
-    kim_ind_cutoff, 1, (void *) &(kim_global_cutoff), 1,
-    kim_ind_numberOfParticles, 1, (void *) &lmps_local_tot_num_atoms,  1,
-    kim_ind_energy, 1, (void *) &(eng_vdwl), (int) kim_model_has_energy,
-    kim_ind_virial, 1, (void *) &(virial[0]), no_virial_fdotr_compute);
-   kim_error(__LINE__, "setm_data_by_index", kimerror);
+   pkim->GetInfluenceDistance(&kim_global_influence_distance);
+   pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
+                                       &kim_cutoff_values);
 
-   kimerror = pkim->set_method_by_index(kim_ind_get_neigh, 1,
-                                        (func_ptr) &get_neigh);
-   kim_error(__LINE__, "set_method_by_index", kimerror);
+   int kimerror = pargs->SetArgumentPointer(
+       KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
+       &lmps_local_tot_num_atoms);
+   if (kim_model_has_energy)
+     kimerror = kimerror || pargs->SetArgumentPointer(
+         KIM::COMPUTE_ARGUMENT_NAME::partialEnergy,
+         &(eng_vdwl));
 
-   pkim->set_sim_buffer((void *)this, &kimerror);
-   kim_error(__LINE__, "set_sim_buffer", kimerror);
+   kimerror = pargs->SetCallbackPointer(
+       KIM::COMPUTE_CALLBACK_NAME::GetNeighborList,
+       KIM::LANGUAGE_NAME::cpp,
+       reinterpret_cast<KIM::func *>(get_neigh),
+       reinterpret_cast<void *>(this));
+
+   if (kimerror)
+     error->all(FLERR,"Unable to register KIM static pointers");
 
    return;
 }
@@ -758,56 +700,56 @@ void PairKIM::set_volatiles()
 {
    int kimerror;
    lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
-   intptr_t nall = (intptr_t) lmps_local_tot_num_atoms;
 
-   pkim->setm_data_by_index(&kimerror, 4*2,
-    kim_ind_coordinates, 3*nall, (void*) &(atom->x[0][0]), 1,
-    kim_ind_particleSpecies, nall, (void*) kim_particleSpecies, 1);
-   kim_error(__LINE__, "setm_data_by_index", kimerror);
+   kimerror = pargs->SetArgumentPointer(
+       KIM::COMPUTE_ARGUMENT_NAME::coordinates,
+       &(atom->x[0][0]));
 
    if (kim_model_has_particleEnergy && (eflag_atom == 1))
    {
-      kimerror = pkim->set_data_by_index(kim_ind_particleEnergy, nall,
-                                         (void*) eatom);
-      kim_error(__LINE__, "set_data_by_index", kimerror);
-   }
-
-   if (kim_model_has_particleVirial && (vflag_atom == 1))
-   {
-      kimerror = pkim->set_data_by_index(kim_ind_particleVirial, 6*nall,
-                                         (void*) &(vatom[0][0]));
-      kim_error(__LINE__, "set_data_by_index", kimerror);
+     kimerror = kimerror || pargs->SetArgumentPointer(
+         KIM::COMPUTE_ARGUMENT_NAME::partialParticleEnergy,
+         eatom);
    }
 
    if (kim_model_has_forces)
    {
-     kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3,
-                                        (void*) &(atom->f[0][0]));
-     kim_error(__LINE__, "set_data_by_index", kimerror);
+     kimerror = kimerror || pargs->SetArgumentPointer(
+         KIM::COMPUTE_ARGUMENT_NAME::partialForces,
+         &(atom->f[0][0]));
    }
 
-   // subvert the KIM api by direct access to this->list in get_neigh
-   //
-   //if (!kim_model_using_cluster)
-   //   kimerror = pkim->set_data_by_index(kim_ind_neighObject, 1,
-   //                                      (void*) this->list);
-
    if (kim_model_has_particleVirial)
    {
-      if(vflag_atom != 1) {
-         pkim->set_compute_by_index(kim_ind_particleVirial, KIM_COMPUTE_FALSE,
-                                    &kimerror);
-      } else {
-         pkim->set_compute_by_index(kim_ind_particleVirial, KIM_COMPUTE_TRUE,
-                                    &kimerror);
-      }
+     if(vflag_atom != 1) {
+       kimerror = kimerror || pargs->SetArgumentPointer(
+           KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
+           &(vatom[0][0]));
+     } else {
+       kimerror = kimerror || pargs->SetArgumentPointer(
+           KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
+           reinterpret_cast<double const * const>(NULL));
+     }
    }
 
    if (no_virial_fdotr_compute == 1)
    {
-      pkim->set_compute_by_index(kim_ind_virial,
-       ((vflag_global != 1) ? KIM_COMPUTE_FALSE : KIM_COMPUTE_TRUE),
-       &kimerror);
+     if (kim_model_has_virial)
+     {
+       if (vflag_global == 1)
+         kimerror = kimerror || pargs->SetArgumentPointer(
+             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
+             &(virial[0]));
+       else
+         kimerror = kimerror || pargs->SetArgumentPointer(
+             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
+             reinterpret_cast<double const * const>(NULL));
+     }
+   }
+
+   if (kimerror)
+   {
+     error->all(FLERR,"Unable to set KIM volatile pointers");
    }
 
    return;
@@ -835,20 +777,46 @@ void PairKIM::set_lmps_flags()
    }
 
    // determine unit system and set lmps_units flag
-   if ((strcmp(update->unit_style,"real")==0))
-      lmps_units = REAL;
-   else if ((strcmp(update->unit_style,"metal")==0))
-      lmps_units = METAL;
-   else if ((strcmp(update->unit_style,"si")==0))
-      lmps_units = SI;
-   else if ((strcmp(update->unit_style,"cgs")==0))
-      lmps_units = CGS;
-   else if ((strcmp(update->unit_style,"electron")==0))
-      lmps_units = ELECTRON;
-   else if ((strcmp(update->unit_style,"lj")==0))
-      error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
-   else
-      error->all(FLERR,"Unknown unit_style");
+   if ((strcmp(update->unit_style,"real")==0)) {
+     lmps_units = REAL;
+     lengthUnit = KIM::LENGTH_UNIT::A;
+     energyUnit = KIM::ENERGY_UNIT::kcal_mol;
+     chargeUnit = KIM::CHARGE_UNIT::e;
+     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
+     timeUnit = KIM::TIME_UNIT::fs;
+   } else if ((strcmp(update->unit_style,"metal")==0)) {
+     lmps_units = METAL;
+     lengthUnit = KIM::LENGTH_UNIT::A;
+     energyUnit = KIM::ENERGY_UNIT::eV;
+     chargeUnit = KIM::CHARGE_UNIT::e;
+     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
+     timeUnit = KIM::TIME_UNIT::ps;
+   } else if ((strcmp(update->unit_style,"si")==0)) {
+     lmps_units = SI;
+     lengthUnit = KIM::LENGTH_UNIT::m;
+     energyUnit = KIM::ENERGY_UNIT::J;
+     chargeUnit = KIM::CHARGE_UNIT::C;
+     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
+     timeUnit = KIM::TIME_UNIT::s;
+   } else if ((strcmp(update->unit_style,"cgs")==0)) {
+     lmps_units = CGS;
+     lengthUnit = KIM::LENGTH_UNIT::cm;
+     energyUnit = KIM::ENERGY_UNIT::erg;
+     chargeUnit = KIM::CHARGE_UNIT::statC;
+     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
+     timeUnit = KIM::TIME_UNIT::s;
+   } else if ((strcmp(update->unit_style,"electron")==0)) {
+     lmps_units = ELECTRON;
+     lengthUnit = KIM::LENGTH_UNIT::Bohr;
+     energyUnit = KIM::ENERGY_UNIT::Hartree;
+     chargeUnit = KIM::CHARGE_UNIT::e;
+     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
+     timeUnit = KIM::TIME_UNIT::fs;
+   } else if ((strcmp(update->unit_style,"lj")==0)) {
+     error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
+   } else {
+     error->all(FLERR,"Unknown unit_style");
+   }
 
    return;
 }
@@ -857,204 +825,85 @@ void PairKIM::set_lmps_flags()
 
 void PairKIM::set_kim_model_has_flags()
 {
-   KIM_API_model mdl;
-
+  // @@ the procedure below should be improved to be more comprehensive
+  // @@ and ensure that there are no additions/changes to the kim-api
+  // @@ that could cause a problem.  This should be done using the
+  // @@ "discoverability" features of the kim-api
    int kimerror;
+   KIM::SupportStatus supportStatus;
 
-   // get KIM API object representing the KIM Model only
-   kimerror = mdl.model_info(kim_modelname);
-   kim_error(__LINE__,"KIM initialization failed", kimerror);
+   // determine if the KIM Model can compute the total partialEnergy
 
-   // determine if the KIM Model can compute the total energy
-   mdl.get_index((char*) "energy", &kimerror);
-   kim_model_has_energy = (kimerror == KIM_STATUS_OK);
-   if (!kim_model_has_energy)
-     error->warning(FLERR,"KIM Model does not provide `energy'; "
+   // determine if the KIM Model can compute the energy
+   kimerror = pargs->GetArgumentSupportStatus(
+       KIM::COMPUTE_ARGUMENT_NAME::partialEnergy,
+       &supportStatus);
+   if (kimerror)
+     error->all(FLERR,"Unable to get KIM Support Status");
+   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
+     kim_model_has_energy = false;
+     error->warning(FLERR,"KIM Model does not provide `partialEnergy'; "
                     "Potential energy will be zero");
+   } else {
+     kim_model_has_energy = true;
+   }
 
-   // determine if the KIM Model can compute the forces
-   mdl.get_index((char*) "forces", &kimerror);
-   kim_model_has_forces = (kimerror == KIM_STATUS_OK);
-   if (!kim_model_has_forces)
-     error->warning(FLERR,"KIM Model does not provide `forces'; "
+   // determine if the KIM Model can compute the partialForces
+   kimerror = pargs->GetArgumentSupportStatus(
+       KIM::COMPUTE_ARGUMENT_NAME::partialForces,
+       &supportStatus);
+   if (kimerror)
+     error->all(FLERR,"Unable to get KIM Support Status");
+   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
+     kim_model_has_forces = false;
+     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
                     "Forces will be zero");
+   } else {
+     kim_model_has_forces = true;
+   }
 
-   // determine if the KIM Model can compute the particleEnergy
-   mdl.get_index((char*) "particleEnergy", &kimerror);
-   kim_model_has_particleEnergy = (kimerror == KIM_STATUS_OK);
-   if (!kim_model_has_particleEnergy)
-     error->warning(FLERR,"KIM Model does not provide `particleEnergy'; "
+   // determine if the KIM Model can compute the partialVirial
+   kimerror = pargs->GetArgumentSupportStatus(
+       KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
+       &supportStatus);
+   if (kimerror)
+     error->all(FLERR,"Unable to get KIM Support Status");
+   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
+     kim_model_has_virial = false;
+     error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
+                    "pair_kim now using `LAMMPSvirial' option.");
+     no_virial_fdotr_compute = 0;
+   } else {
+     kim_model_has_virial = true;
+   }
+
+   // determine if the KIM Model can compute the partialParticleEnergy
+   kimerror = pargs->GetArgumentSupportStatus(
+       KIM::COMPUTE_ARGUMENT_NAME::partialParticleEnergy,
+       &supportStatus);
+   if (kimerror)
+     error->all(FLERR,"Unable to get KIM Support Status");
+   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
+     kim_model_has_particleEnergy = false;
+     error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
                     "energy per atom will be zero");
+   } else {
+     kim_model_has_particleEnergy = true;
+   }
 
-   // determine if the KIM Model can compute the particleVerial
-   mdl.get_index((char*) "particleVirial", &kimerror);
-   kim_model_has_particleVirial = (kimerror == KIM_STATUS_OK);
-   mdl.get_index((char*) "process_dEdr", &kimerror);
-   kim_model_has_particleVirial = kim_model_has_particleVirial ||
-     (kimerror == KIM_STATUS_OK);
-   if (!kim_model_has_particleVirial)
-     error->warning(FLERR,"KIM Model does not provide `particleVirial'; "
+   // determine if the KIM Model can compute the partialParticleVirial
+   kimerror = pargs->GetArgumentSupportStatus(
+       KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
+       &supportStatus);
+   if (kimerror)
+     error->all(FLERR,"Unable to get KIM Support Status");
+   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
+     kim_model_has_particleVirial = false;
+     error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; "
                     "virial per atom will be zero");
-
-   // tear down KIM API object
-   mdl.free(&kimerror);
-   // now destructor will do the remaining tear down for mdl
-
-   return;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairKIM::write_descriptor(char** test_descriptor_string)
-{
-   // allocate memory
-   if (*test_descriptor_string != 0)
-     error->all(FLERR, "Test_descriptor_string already allocated");
-   // assuming 75 lines at 100 characters each (should be plenty)
-   *test_descriptor_string = new char[100*75];
-   // initialize
-   strcpy(*test_descriptor_string, "");
-
-   // Write Test name and units
-   strcat(*test_descriptor_string,
-      "#\n"
-      "# BEGINNING OF KIM DESCRIPTOR FILE\n"
-      "#\n"
-      "# This file is automatically generated from LAMMPS pair_style "
-          "kim command\n");
-   strcat(*test_descriptor_string,
-      "\n"
-      "# The call number is (pair_style).(init_style): ");
-   char tmp_num[100];
-   sprintf(tmp_num, "%i.%i\n", settings_call_count, init_style_call_count);
-   strcat(*test_descriptor_string, tmp_num);
-   strcat(*test_descriptor_string,
-      "#\n"
-      "\n"
-#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSION_MINOR == 5
-#else
-      "KIM_API_Version := 1.6.0\n\n"
-#endif
-      "# Base units\n");
-   switch (lmps_units)
-   {
-      case REAL:
-         strcat(*test_descriptor_string,
-      "Unit_length      := A\n"
-      "Unit_energy      := kcal/mol\n"
-      "Unit_charge      := e\n"
-      "Unit_temperature := K\n"
-      "Unit_time        := fs\n\n");
-      break;
-      case METAL:
-         strcat(*test_descriptor_string,
-      "Unit_length      := A\n"
-      "Unit_energy      := eV\n"
-      "Unit_charge      := e\n"
-      "Unit_temperature := K\n"
-      "Unit_time        := ps\n\n");
-      break;
-      case SI:
-         strcat(*test_descriptor_string,
-      "Unit_length      := m\n"
-      "Unit_energy      := J\n"
-      "Unit_charge      := C\n"
-      "Unit_temperature := K\n"
-      "Unit_time        := s\n\n");
-      break;
-      case CGS:
-         strcat(*test_descriptor_string,
-      "Unit_length      := cm\n"
-      "Unit_energy      := erg\n"
-      "Unit_charge      := statC\n"
-      "Unit_temperature := K\n"
-      "Unit_time        := s\n\n");
-      break;
-      case ELECTRON:
-         strcat(*test_descriptor_string,
-      "Unit_length      := Bohr\n"
-      "Unit_energy      := Hartree\n"
-      "Unit_charge      := e\n"
-      "Unit_temperature := K\n"
-      "Unit_time        := fs\n\n");
-      break;
-   }
-
-   // Write Supported species section
-   strcat(*test_descriptor_string,
-      "\n"
-#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5
-      "SUPPORTED_ATOM/PARTICLES_TYPES:\n"
-#else
-      "PARTICLE_SPECIES:\n"
-#endif
-      "# Symbol/name           Type            code\n");
-   int code=1;
-   char* tmp_line = 0;
-   tmp_line = new char[100];
-   for (int i=0; i < lmps_num_unique_elements; i++){
-      sprintf(tmp_line, "%-24s%-16s%-3i\n", lmps_unique_elements[i],
-              "spec", code++);
-      strcat(*test_descriptor_string, tmp_line);
-   }
-   delete [] tmp_line;
-   tmp_line = 0;
-   strcat(*test_descriptor_string, "\n");
-
-   // Write conventions section
-   strcat(*test_descriptor_string,
-      "\n"
-      "CONVENTIONS:\n"
-      "# Name                  Type\n"
-      "ZeroBasedLists          flag\n"
-      "Neigh_LocaAccess        flag\n"
-      "NEIGH_PURE_F            flag\n\n");
-
-   // Write input section
-   strcat(*test_descriptor_string,
-      "\n"
-      "MODEL_INPUT:\n"
-      "# Name                         Type         Unit    Shape\n"
-      "numberOfParticles              integer      none    []\n"
-      "numberOfSpecies                integer      none    []\n"
-      "particleSpecies                integer      none    "
-      "[numberOfParticles]\n"
-      "coordinates                    double       length  "
-      "[numberOfParticles,3]\n"
-      "neighObject                    pointer      none    []\n"
-      "get_neigh                      method       none    []\n");
-
-   // Write output section
-   strcat(*test_descriptor_string,
-      "\n"
-      "MODEL_OUPUT:\n"
-      "# Name                         Type         Unit    Shape\n"
-      "compute                        method       none    []\n"
-      "destroy                        method       none    []\n"
-      "cutoff                         double       length  []\n");
-   if (!kim_model_has_energy) strcat(*test_descriptor_string,"# ");
-   strcat(*test_descriptor_string,
-      "energy                         double       energy  []\n");
-   if (!kim_model_has_forces) strcat(*test_descriptor_string, "# ");
-   strcat(*test_descriptor_string,
-      "forces                         double       force   "
-      "[numberOfParticles,3]\n");
-   if (!kim_model_has_particleEnergy) strcat(*test_descriptor_string, "# ");
-   strcat(*test_descriptor_string,
-      "particleEnergy                 double       energy  "
-      "[numberOfParticles]\n");
-   if (no_virial_fdotr_compute != 1) strcat(*test_descriptor_string, "# ");
-   strcat(*test_descriptor_string,
-      "virial                         double       energy  [6]\n");
-   if (!kim_model_has_particleVirial) strcat(*test_descriptor_string, "# ");
-   strcat(*test_descriptor_string,
-      "particleVirial                 double       energy  "
-      "[numberOfParticles,6]\n"
-      "\n");
-   strcat(*test_descriptor_string,
-      "#\n"
-      "# END OF KIM DESCRIPTOR FILE\n"
-      "#\n");
+   } else {
+     kim_model_has_particleVirial = true;
+   }
 
    return;
 }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 493aa9066a..07790fb44b 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -33,6 +33,7 @@ PairStyle(kim,PairKIM)
 // includes from KIM & LAMMPS
 class KIM_API_model;
 #include "pair.h"
+#include "KIM_SimulatorHeaders.hpp"
 
 
 namespace LAMMPS_NS {
@@ -61,7 +62,6 @@ namespace LAMMPS_NS {
 
       // values set in settings()
       char* kim_modelname;
-      bool print_kim_file;
 
       // values set in coeff()
 
@@ -79,29 +79,23 @@ namespace LAMMPS_NS {
       bool lmps_using_molecular;
       enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
       unit_sys lmps_units;
+      KIM::LengthUnit lengthUnit;
+      KIM::EnergyUnit energyUnit;
+      KIM::ChargeUnit chargeUnit;
+      KIM::TemperatureUnit temperatureUnit;
+      KIM::TimeUnit timeUnit;
 
       // values set in set_kim_model_has_flags(), called by kim_init()
-      KIM_API_model* pkim;
+      KIM::Model * pkim;
+      KIM::ComputeArguments * pargs;
       bool kim_model_has_energy;
       bool kim_model_has_forces;
+      bool kim_model_has_virial;
       bool kim_model_has_particleEnergy;
       bool kim_model_has_particleVirial;
 
       // values set in kim_init(), after call to string_init(_)
       bool kim_init_ok;
-      int kim_ind_coordinates;
-      int kim_ind_numberOfParticles;
-      int kim_ind_numberContributingParticles;
-      int kim_ind_numberOfSpecies;
-      int kim_ind_particleSpecies;
-      int kim_ind_get_neigh;
-      int kim_ind_neighObject;
-      int kim_ind_cutoff;
-      int kim_ind_energy;
-      int kim_ind_particleEnergy;
-      int kim_ind_forces;
-      int kim_ind_virial;
-      int kim_ind_particleVirial;
 
       // values set in init_style(), after calling pkim->model_init()
       bool kim_model_init_ok;
@@ -111,27 +105,31 @@ namespace LAMMPS_NS {
       // values set in set_statics(), called at end of kim_init(),
       //   then again in set_volatiles(), called in compute()
       int lmps_local_tot_num_atoms;
-      double kim_global_cutoff;       // KIM Model cutoff value
+      double kim_global_influence_distance;  // KIM Model cutoff value
+      int kim_number_of_cutoffs;
+      double const * kim_cutoff_values;
 
       // values set in compute()
       int lmps_maxalloc;              // max allocated memory value
       int* kim_particleSpecies;       // array of KIM particle species
+      int* kim_particleContributing;  // array of KIM particle contributing
       int* lmps_stripped_neigh_list;  // neighbors of one atom, used when LAMMPS
                                       // is in molecular mode
 
       // KIM specific helper functions
-      void kim_error(int, const char *, int);
       void kim_init();
       void kim_free();
       void set_statics();
       void set_volatiles();
       void set_lmps_flags();
       void set_kim_model_has_flags();
-      void write_descriptor(char** test_descriptor_string);
       // static methods used as callbacks from KIM
-      static int get_neigh(void** kimmdl, int* mode, int* request,
-                           int* atom, int* numnei, int** nei1atom,
-                           double** pRij);
+     static int get_neigh(
+         void const * const dataObject,
+         int const numberOfCutoffs, double const * const cutoffs,
+         int const neighborListIndex, int const particleNumber,
+         int * const numberOfNeighbors,
+         int const ** const neighborsOfParticle);
    };
 }
 

From 906a12353c97a4a7ba47bd97e708109e957fd908 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 24 Jun 2018 08:28:34 -0500
Subject: [PATCH 003/405] Fixup neighbor list settings for pair_kim

---
 src/KIM/pair_kim.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 413c5303e1..34deca3862 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -379,8 +379,7 @@ void PairKIM::init_style()
    int irequest = neighbor->request(this,instance_me);
    neighbor->requests[irequest]->half = 0;
    neighbor->requests[irequest]->full = 1;
-   // make sure full lists also include local-ghost pairs
-   if (lmps_using_newton) neighbor->requests[irequest]->newton = 0;
+   neighbor->requests[irequest]->ghost = 1;
 
    return;
 }

From da9441471a373ca3c7bf1c6d5525a1ce20d01540 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 24 Jun 2018 08:44:28 -0500
Subject: [PATCH 004/405] Fixup partialVirial bug in pair_kim

---
 src/KIM/pair_kim.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 34deca3862..040c90b42b 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -723,11 +723,11 @@ void PairKIM::set_volatiles()
      if(vflag_atom != 1) {
        kimerror = kimerror || pargs->SetArgumentPointer(
            KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
-           &(vatom[0][0]));
+           reinterpret_cast<double const * const>(NULL));
      } else {
        kimerror = kimerror || pargs->SetArgumentPointer(
            KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
-           reinterpret_cast<double const * const>(NULL));
+           &(vatom[0][0]));
      }
    }
 

From 8a8b968d55c715f87d7ff57df75796de3ad28251 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 24 Jun 2018 15:23:25 -0500
Subject: [PATCH 005/405] Fixup the pressure/virial computation in pair_kim

---
 src/KIM/pair_kim.cpp | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 040c90b42b..d1f5887341 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -735,14 +735,18 @@ void PairKIM::set_volatiles()
    {
      if (kim_model_has_virial)
      {
-       if (vflag_global == 1)
-         kimerror = kimerror || pargs->SetArgumentPointer(
-             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
-             &(virial[0]));
-       else
+       if (vflag_global == 0)
+       {
          kimerror = kimerror || pargs->SetArgumentPointer(
              KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
              reinterpret_cast<double const * const>(NULL));
+       }
+       else
+       {
+         kimerror = kimerror || pargs->SetArgumentPointer(
+             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
+             &(virial[0]));
+       }
      }
    }
 

From 5958b24edc01d60b20c26b0e6a3b62a294505f0e Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 27 Jun 2018 11:06:18 -0500
Subject: [PATCH 006/405] Adjust some internal pair_kim things

---
 src/KIM/pair_kim.cpp | 24 ++++++++----------------
 src/KIM/pair_kim.h   | 23 +++++++++++------------
 2 files changed, 19 insertions(+), 28 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index d1f5887341..3fc94944fc 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -52,11 +52,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_units(METAL),
    pkim(0),
    pargs(0),
-   kim_particle_codes(0),
    lmps_local_tot_num_atoms(0),
    kim_global_influence_distance(0.0),
    kim_number_of_cutoffs(0),
    kim_cutoff_values(0),
+   kim_particle_codes(0),
    lmps_maxalloc(0),
    kim_particleSpecies(0),
    kim_particleContributing(0),
@@ -119,6 +119,8 @@ void PairKIM::compute(int eflag , int vflag)
    else
       ev_unset();
 
+   // @@@@ can we strip the neighbor list here (like pair_meamc does)?
+
    // grow kim_particleSpecies and kim_particleContributing array if necessary
    // needs to be atom->nmax in length
    if (atom->nmax > lmps_maxalloc) {
@@ -158,7 +160,7 @@ void PairKIM::compute(int eflag , int vflag)
    }
 
    // pass current atom pointers to KIM
-   set_volatiles();
+   set_argument_pointers();
 
    // compute via KIM model
    kimerror = pkim->Compute(pargs);
@@ -656,16 +658,6 @@ void PairKIM::kim_init()
         error->all(FLERR,"create_kim_particle_codes: symbol not found ");
    }
 
-   // set pointer values in KIM API object that will not change during run
-   set_statics();
-
-   return;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairKIM::set_statics()
-{
    // set total number of atoms
    lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
 
@@ -673,7 +665,7 @@ void PairKIM::set_statics()
    pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
                                        &kim_cutoff_values);
 
-   int kimerror = pargs->SetArgumentPointer(
+   kimerror = pargs->SetArgumentPointer(
        KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
        &lmps_local_tot_num_atoms);
    if (kim_model_has_energy)
@@ -688,14 +680,14 @@ void PairKIM::set_statics()
        reinterpret_cast<void *>(this));
 
    if (kimerror)
-     error->all(FLERR,"Unable to register KIM static pointers");
+     error->all(FLERR,"Unable to register KIM pointers");
 
    return;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairKIM::set_volatiles()
+void PairKIM::set_argument_pointers()
 {
    int kimerror;
    lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
@@ -752,7 +744,7 @@ void PairKIM::set_volatiles()
 
    if (kimerror)
    {
-     error->all(FLERR,"Unable to set KIM volatile pointers");
+     error->all(FLERR,"Unable to set KIM argument pointers");
    }
 
    return;
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 07790fb44b..37807ebfbc 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -48,6 +48,7 @@ namespace LAMMPS_NS {
       virtual void settings(int, char**);
       virtual void coeff(int, char**);
       virtual void init_style();
+     //virtual void init_list(int id, NeighList *ptr);
       virtual double init_one(int, int);
       virtual int pack_reverse_comm(int, int, double*);
       virtual void unpack_reverse_comm(int, int*, double*);
@@ -85,30 +86,29 @@ namespace LAMMPS_NS {
       KIM::TemperatureUnit temperatureUnit;
       KIM::TimeUnit timeUnit;
 
-      // values set in set_kim_model_has_flags(), called by kim_init()
+
       KIM::Model * pkim;
       KIM::ComputeArguments * pargs;
+
+      // values set in set_kim_model_has_flags(), called by kim_init()
       bool kim_model_has_energy;
       bool kim_model_has_forces;
       bool kim_model_has_virial;
       bool kim_model_has_particleEnergy;
       bool kim_model_has_particleVirial;
 
-      // values set in kim_init(), after call to string_init(_)
+      // values set in kim_init()
       bool kim_init_ok;
-
-      // values set in init_style(), after calling pkim->model_init()
-      bool kim_model_init_ok;
-      bool kim_particle_codes_ok;
-      int *kim_particle_codes;
-
-      // values set in set_statics(), called at end of kim_init(),
-      //   then again in set_volatiles(), called in compute()
       int lmps_local_tot_num_atoms;
       double kim_global_influence_distance;  // KIM Model cutoff value
       int kim_number_of_cutoffs;
       double const * kim_cutoff_values;
 
+      // values set in init_style()
+      bool kim_model_init_ok;
+      bool kim_particle_codes_ok;
+      int *kim_particle_codes;
+
       // values set in compute()
       int lmps_maxalloc;              // max allocated memory value
       int* kim_particleSpecies;       // array of KIM particle species
@@ -119,8 +119,7 @@ namespace LAMMPS_NS {
       // KIM specific helper functions
       void kim_init();
       void kim_free();
-      void set_statics();
-      void set_volatiles();
+      void set_argument_pointers();
       void set_lmps_flags();
       void set_kim_model_has_flags();
       // static methods used as callbacks from KIM

From cb077829356450d8a64161c67428adc3110b4d6a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 27 Jun 2018 12:46:13 -0500
Subject: [PATCH 007/405] Multiple neig lists working in pair_kim

---
 src/KIM/pair_kim.cpp | 57 ++++++++++++++++++++++++++++++++------------
 src/KIM/pair_kim.h   |  3 ++-
 2 files changed, 44 insertions(+), 16 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 3fc94944fc..afc4a89675 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -56,6 +56,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    kim_global_influence_distance(0.0),
    kim_number_of_cutoffs(0),
    kim_cutoff_values(0),
+   neighborLists(0),
    kim_particle_codes(0),
    lmps_maxalloc(0),
    kim_particleSpecies(0),
@@ -102,6 +103,13 @@ PairKIM::~PairKIM()
       delete [] lmps_map_species_to_unique;
    }
 
+   // clean up neighborlist pointers
+   if (neighborLists)
+   {
+     delete [] neighborLists;
+     neighborLists = 0;
+   }
+
    // clean up KIM interface (if necessary)
    kim_free();
 
@@ -378,14 +386,30 @@ void PairKIM::init_style()
    if (!lmps_using_newton) comm_reverse_off = 9;
 
    // request full neighbor list
-   int irequest = neighbor->request(this,instance_me);
-   neighbor->requests[irequest]->half = 0;
-   neighbor->requests[irequest]->full = 1;
-   neighbor->requests[irequest]->ghost = 1;
+   for (int i = 0; i < kim_number_of_cutoffs; ++i)
+   {
+     int irequest = neighbor->request(this,instance_me);
+     neighbor->requests[irequest]->id = i;
+     neighbor->requests[irequest]->half = 0;
+     neighbor->requests[irequest]->full = 1;
+     neighbor->requests[irequest]->ghost = 1;
+     neighbor->requests[irequest]->cut = 1;
+     neighbor->requests[irequest]->cutoff = kim_cutoff_values[i];
+   }
 
    return;
 }
 
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   half or full
+------------------------------------------------------------------------- */
+
+void PairKIM::init_list(int id, NeighList *ptr)
+{
+  neighborLists[id] = ptr;
+}
+
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
@@ -525,7 +549,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 
 double PairKIM::memory_usage()
 {
-   double bytes = lmps_maxalloc * sizeof(int);
+   double bytes = 2 * lmps_maxalloc * sizeof(int);
    return bytes;
 }
 
@@ -542,21 +566,18 @@ int PairKIM::get_neigh(void const * const dataObject,
    PairKIM const * const Model
        = reinterpret_cast<PairKIM const * const>(dataObject);
 
-   if ((numberOfCutoffs != 1) || (cutoffs[0] > Model->kim_cutoff_values[0]))
-     return true;
+   if (numberOfCutoffs != Model->kim_number_of_cutoffs) return true;
+   for (int i = 0; i < numberOfCutoffs; ++i)
+   {
+     if (Model->kim_cutoff_values[i] < cutoffs[i]) return true;
+   }
 
-   if (neighborListIndex != 0) return true;
+   // neighborListIndex and particleNumber are validated by KIM API
 
    // initialize numNeigh
    *numberOfNeighbors = 0;
 
-   if ((particleNumber >= Model->lmps_local_tot_num_atoms) ||
-       (particleNumber < 0)) /* invalid id */
-   {
-     return true;
-   }
-
-   NeighList * neiobj = Model->list;
+   NeighList * neiobj = Model->neighborLists[neighborListIndex];
    int nAtoms = Model->lmps_local_tot_num_atoms;
 
    int j, jj, inum, *ilist, *numneigh, **firstneigh;
@@ -664,6 +685,12 @@ void PairKIM::kim_init()
    pkim->GetInfluenceDistance(&kim_global_influence_distance);
    pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
                                        &kim_cutoff_values);
+   if (neighborLists)
+   {
+     delete [] neighborLists;
+     neighborLists = 0;
+   }
+   neighborLists = new NeighList*[kim_number_of_cutoffs];
 
    kimerror = pargs->SetArgumentPointer(
        KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 37807ebfbc..4542b656b7 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -48,7 +48,7 @@ namespace LAMMPS_NS {
       virtual void settings(int, char**);
       virtual void coeff(int, char**);
       virtual void init_style();
-     //virtual void init_list(int id, NeighList *ptr);
+      virtual void init_list(int id, NeighList *ptr);
       virtual double init_one(int, int);
       virtual int pack_reverse_comm(int, int, double*);
       virtual void unpack_reverse_comm(int, int*, double*);
@@ -103,6 +103,7 @@ namespace LAMMPS_NS {
       double kim_global_influence_distance;  // KIM Model cutoff value
       int kim_number_of_cutoffs;
       double const * kim_cutoff_values;
+      class NeighList ** neighborLists;
 
       // values set in init_style()
       bool kim_model_init_ok;

From f1f140dd5f9bfe9bed2dcb42fb5dce990ea445b9 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 27 Jun 2018 15:13:48 -0500
Subject: [PATCH 008/405] remove unnecessary code in pair_kim.cpp

---
 src/KIM/pair_kim.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index afc4a89675..658e8cb483 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -679,9 +679,6 @@ void PairKIM::kim_init()
         error->all(FLERR,"create_kim_particle_codes: symbol not found ");
    }
 
-   // set total number of atoms
-   lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
-
    pkim->GetInfluenceDistance(&kim_global_influence_distance);
    pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
                                        &kim_cutoff_values);

From a7e3ccd8c4e039baf9060ebecf512a29bb35e0b8 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 27 Jun 2018 15:50:50 -0500
Subject: [PATCH 009/405] Finish off multi-neighbor list support for pair_kim

---
 src/KIM/pair_kim.cpp | 39 ++++++++++++++++++++++++++++-----------
 src/KIM/pair_kim.h   |  1 +
 2 files changed, 29 insertions(+), 11 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 658e8cb483..e41cc94ea0 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -61,6 +61,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_maxalloc(0),
    kim_particleSpecies(0),
    kim_particleContributing(0),
+   lmps_stripped_neigh_ptr(0),
    lmps_stripped_neigh_list(0)
 {
    // Initialize Pair data members to appropriate values
@@ -94,6 +95,12 @@ PairKIM::~PairKIM()
    memory->destroy(kim_particleSpecies);
    memory->destroy(kim_particleContributing);
    memory->destroy(lmps_stripped_neigh_list);
+   // clean up lmps_stripped_neigh_ptr
+   if (lmps_stripped_neigh_ptr)
+   {
+     delete [] lmps_stripped_neigh_ptr;
+     lmps_stripped_neigh_ptr = 0;
+   }
 
    // clean up allocated memory for standard Pair class usage
    // also, we allocate lmps_map_species_to_uniuqe in the allocate() function
@@ -241,10 +248,11 @@ void PairKIM::settings(int narg, char **arg)
    ++settings_call_count;
    init_style_call_count = 0;
 
-   if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+   if (narg != 2) error->all(FLERR,"Illegal pair_style command");
    // arg[0] is the virial handling option: "LAMMPSvirial" or "KIMvirial"
    // arg[1] is the KIM Model name
-   // arg[2] is the print-kim-file flag: 0/1 do-not/do print (default 0)
+
+   lmps_using_molecular = (atom->molecular > 0);
 
    // ensure we are in a clean state for KIM (needed on repeated call)
    // first time called will do nothing...
@@ -382,6 +390,22 @@ void PairKIM::init_style()
       kim_init();
    }
 
+   // setup lmps_stripped_neigh_list for neighbors of one atom, if needed
+   if (lmps_using_molecular) {
+      memory->destroy(lmps_stripped_neigh_list);
+      memory->create(lmps_stripped_neigh_list,
+                     kim_number_of_cutoffs*neighbor->oneatom,
+                     "pair:lmps_stripped_neigh_list");
+      delete [] lmps_stripped_neigh_ptr;
+      lmps_stripped_neigh_ptr = new int*[kim_number_of_cutoffs];
+      for (int i = 0; i < kim_number_of_cutoffs; ++i)
+      {
+        lmps_stripped_neigh_ptr[0]
+            = &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]);
+      }
+
+   }
+
    // make sure comm_reverse expects (at most) 9 values when newton is off
    if (!lmps_using_newton) comm_reverse_off = 9;
 
@@ -595,7 +619,8 @@ int PairKIM::get_neigh(void const * const dataObject,
    {
      int n = *numberOfNeighbors;
      int *ptr = firstneigh[particleNumber];
-     int *lmps_stripped_neigh_list = Model->lmps_stripped_neigh_list;
+     int *lmps_stripped_neigh_list
+         = Model->lmps_stripped_neigh_ptr[neighborListIndex];
      for (int i = 0; i < n; i++)
        lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
      *neighborsOfParticle = lmps_stripped_neigh_list;
@@ -781,14 +806,6 @@ void PairKIM::set_lmps_flags()
    // determint if newton is on or off
    lmps_using_newton = (force->newton_pair == 1);
 
-   // setup lmps_stripped_neigh_list for neighbors of one atom, if needed
-   lmps_using_molecular = (atom->molecular > 0);
-   if (lmps_using_molecular) {
-      memory->destroy(lmps_stripped_neigh_list);
-      memory->create(lmps_stripped_neigh_list,neighbor->oneatom,
-                     "pair:lmps_stripped_neigh_list");
-   }
-
    // determine if running with pair hybrid
    if (force->pair_match("hybrid",0))
    {
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 4542b656b7..a22bf1492f 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -116,6 +116,7 @@ namespace LAMMPS_NS {
       int* kim_particleContributing;  // array of KIM particle contributing
       int* lmps_stripped_neigh_list;  // neighbors of one atom, used when LAMMPS
                                       // is in molecular mode
+      int** lmps_stripped_neigh_ptr;  // pointer into lists
 
       // KIM specific helper functions
       void kim_init();

From 199a01714864964e317208b90dcfb9c433182351 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 28 Jun 2018 09:32:28 -0500
Subject: [PATCH 010/405] Some cleanup in pair_kim

---
 src/KIM/pair_kim.cpp | 20 +++++++++++---------
 src/KIM/pair_kim.h   |  1 -
 2 files changed, 11 insertions(+), 10 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index e41cc94ea0..2785d5793a 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -50,6 +50,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_unique_elements(0),
    lmps_num_unique_elements(0),
    lmps_units(METAL),
+   lengthUnit(KIM::LENGTH_UNIT::unused),
+   energyUnit(KIM::ENERGY_UNIT::unused),
+   chargeUnit(KIM::CHARGE_UNIT::unused),
+   temperatureUnit(KIM::TEMPERATURE_UNIT::unused),
+   timeUnit(KIM::TIME_UNIT::unused),
    pkim(0),
    pargs(0),
    lmps_local_tot_num_atoms(0),
@@ -61,8 +66,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_maxalloc(0),
    kim_particleSpecies(0),
    kim_particleContributing(0),
-   lmps_stripped_neigh_ptr(0),
-   lmps_stripped_neigh_list(0)
+   lmps_stripped_neigh_list(0),
+   lmps_stripped_neigh_ptr(0)
 {
    // Initialize Pair data members to appropriate values
    single_enable = 0;  // We do not provide the Single() function
@@ -134,8 +139,6 @@ void PairKIM::compute(int eflag , int vflag)
    else
       ev_unset();
 
-   // @@@@ can we strip the neighbor list here (like pair_meamc does)?
-
    // grow kim_particleSpecies and kim_particleContributing array if necessary
    // needs to be atom->nmax in length
    if (atom->nmax > lmps_maxalloc) {
@@ -160,7 +163,6 @@ void PairKIM::compute(int eflag , int vflag)
    }
 
    // kim_particleSpecies = KIM atom species for each LAMMPS atom
-   // set ielement to valid 0 if lmps_map_species_to_unique[] stores an un-used -1
 
    int *species = atom->type;
    int nall = atom->nlocal + atom->nghost;
@@ -168,7 +170,6 @@ void PairKIM::compute(int eflag , int vflag)
 
    for (int i = 0; i < nall; i++) {
       ielement = lmps_map_species_to_unique[species[i]];
-      ielement = MAX(ielement,0);
       kim_particleSpecies[i] = kim_particle_codes[ielement];
 
       kim_particleContributing[i] = ( (i<atom->nlocal) ? 1 : 0 );
@@ -177,6 +178,9 @@ void PairKIM::compute(int eflag , int vflag)
    // pass current atom pointers to KIM
    set_argument_pointers();
 
+   // set number of particles
+   lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
+
    // compute via KIM model
    kimerror = pkim->Compute(pargs);
    if (kimerror) error->all(FLERR,"KIM Compute returned error");
@@ -409,7 +413,7 @@ void PairKIM::init_style()
    // make sure comm_reverse expects (at most) 9 values when newton is off
    if (!lmps_using_newton) comm_reverse_off = 9;
 
-   // request full neighbor list
+   // request full neighbor lists
    for (int i = 0; i < kim_number_of_cutoffs; ++i)
    {
      int irequest = neighbor->request(this,instance_me);
@@ -739,8 +743,6 @@ void PairKIM::kim_init()
 void PairKIM::set_argument_pointers()
 {
    int kimerror;
-   lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
-
    kimerror = pargs->SetArgumentPointer(
        KIM::COMPUTE_ARGUMENT_NAME::coordinates,
        &(atom->x[0][0]));
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index a22bf1492f..0c017e75ed 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -86,7 +86,6 @@ namespace LAMMPS_NS {
       KIM::TemperatureUnit temperatureUnit;
       KIM::TimeUnit timeUnit;
 
-
       KIM::Model * pkim;
       KIM::ComputeArguments * pargs;
 

From cb21051eb82f8f1e7337827bfbff1df2a9e0055a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 28 Jun 2018 19:59:39 -0500
Subject: [PATCH 011/405] Update KIM Model matching code in pair_kim.cpp

---
 src/KIM/pair_kim.cpp | 331 +++++++++++++++++++++++++------------------
 src/KIM/pair_kim.h   |  11 +-
 2 files changed, 195 insertions(+), 147 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 2785d5793a..5f123de45d 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -57,6 +57,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    timeUnit(KIM::TIME_UNIT::unused),
    pkim(0),
    pargs(0),
+   kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
+   kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
+   kim_model_support_for_virial(KIM::SUPPORT_STATUS::notSupported),
+   kim_model_support_for_particleEnergy(KIM::SUPPORT_STATUS::notSupported),
+   kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
    lmps_local_tot_num_atoms(0),
    kim_global_influence_distance(0.0),
    kim_number_of_cutoffs(0),
@@ -76,8 +81,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
 
    // BEGIN: initial values that determine the KIM state
    // (used by kim_free(), etc.)
-   kim_model_init_ok = false;
    kim_init_ok = false;
+   kim_particle_codes_ok = false;
    // END
 
    return;
@@ -201,7 +206,9 @@ void PairKIM::compute(int eflag , int vflag)
       if (vflag_fdotr) virial_fdotr_compute();
    }
 
-   if ((kim_model_has_particleVirial) && (vflag_atom))
+   if ((kim_model_support_for_particleVirial !=
+        KIM::SUPPORT_STATUS::notSupported) &&
+       (vflag_atom))
    {  // flip sign and order of virial if KIM is computing it
       double tmp;
       for (int i = 0; i < nall; ++i)
@@ -456,14 +463,17 @@ double PairKIM::init_one(int i, int j)
 
 int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 {
+  using namespace KIM::SUPPORT_STATUS;
+
    int i,m,last;
    double *fp;
    fp = &(atom->f[0][0]);
 
    m = 0;
    last = first + n;
-   if ((kim_model_has_forces) && ((vflag_atom == 0) ||
-                                  (!kim_model_has_particleVirial)))
+   if ((kim_model_support_for_forces != notSupported) &&
+       ((vflag_atom == 0) ||
+        (kim_model_support_for_particleVirial == notSupported)))
    {
       for (i = first; i < last; i++)
       {
@@ -473,8 +483,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
-   else if ((kim_model_has_forces) && (vflag_atom == 1) &&
-            (kim_model_has_particleVirial))
+   else if ((kim_model_support_for_forces != notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = first; i < last; i++)
@@ -492,8 +503,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
-   else if ((!kim_model_has_forces) && (vflag_atom == 1) &&
-            (kim_model_has_particleVirial))
+   else if ((kim_model_support_for_forces == notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = first; i < last; i++)
@@ -515,13 +527,16 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 
 void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 {
+  using namespace KIM::SUPPORT_STATUS;
+
    int i,j,m;
    double *fp;
    fp = &(atom->f[0][0]);
 
    m = 0;
-   if ((kim_model_has_forces) && ((vflag_atom == 0) ||
-                                  (!kim_model_has_particleVirial)))
+   if ((kim_model_support_for_forces != notSupported) &&
+       ((vflag_atom == 0) ||
+        (kim_model_support_for_particleVirial == notSupported)))
    {
       for (i = 0; i < n; i++)
       {
@@ -531,8 +546,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          fp[3*j+2]+= buf[m++];
       }
    }
-   else if ((kim_model_has_forces) && (vflag_atom == 1) &&
-            (kim_model_has_particleVirial))
+   else if ((kim_model_support_for_forces != notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = 0; i < n; i++)
@@ -550,8 +566,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          va[j*6+5]+=buf[m++];
       }
    }
-   else if ((!kim_model_has_forces) && (vflag_atom == 1) &&
-            (kim_model_has_particleVirial))
+   else if ((kim_model_support_for_forces == notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = 0; i < n; i++)
@@ -638,14 +655,13 @@ void PairKIM::kim_free()
 {
    int kimerror;
 
-   if (kim_model_init_ok)
+   if (kim_init_ok)
    {
      int kimerror = pkim->ComputeArgumentsDestroy(&pargs);
      if (kimerror)
        error->all(FLERR,"Unable to destroy Compute Arguments Object");
 
      KIM::Model::Destroy(&pkim);
-     kim_model_init_ok = false;
    }
    kim_init_ok = false;
 
@@ -683,9 +699,14 @@ void PairKIM::kim_init()
 
      kimerror = pkim->ComputeArgumentsCreate(&pargs);
      if (kimerror)
+     {
+       KIM::Model::Destroy(&pkim);
        error->all(FLERR,"KIM ComputeArgumentsCreate failed");
+     }
      else
+     {
        kim_init_ok = true;
+     }
    }
 
    // determine KIM Model capabilities (used in this function below)
@@ -721,7 +742,7 @@ void PairKIM::kim_init()
    kimerror = pargs->SetArgumentPointer(
        KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
        &lmps_local_tot_num_atoms);
-   if (kim_model_has_energy)
+   if (kim_model_support_for_energy != KIM::SUPPORT_STATUS::notSupported)
      kimerror = kimerror || pargs->SetArgumentPointer(
          KIM::COMPUTE_ARGUMENT_NAME::partialEnergy,
          &(eng_vdwl));
@@ -742,63 +763,98 @@ void PairKIM::kim_init()
 
 void PairKIM::set_argument_pointers()
 {
-   int kimerror;
-   kimerror = pargs->SetArgumentPointer(
-       KIM::COMPUTE_ARGUMENT_NAME::coordinates,
-       &(atom->x[0][0]));
+  using namespace KIM::COMPUTE_ARGUMENT_NAME;
+  using namespace KIM::SUPPORT_STATUS;
 
-   if (kim_model_has_particleEnergy && (eflag_atom == 1))
-   {
-     kimerror = kimerror || pargs->SetArgumentPointer(
-         KIM::COMPUTE_ARGUMENT_NAME::partialParticleEnergy,
-         eatom);
-   }
+  int kimerror;
+  kimerror = pargs->SetArgumentPointer(coordinates, &(atom->x[0][0]));
 
-   if (kim_model_has_forces)
-   {
-     kimerror = kimerror || pargs->SetArgumentPointer(
-         KIM::COMPUTE_ARGUMENT_NAME::partialForces,
-         &(atom->f[0][0]));
-   }
+  // Set KIM pointer appropriately for particalEnergy
+  if ((kim_model_support_for_particleEnergy == required) && (eflag_atom != 1))
+  {
+    // reallocate per-atom energy array if necessary
+    if (atom->nmax > maxeatom)
+    {
+      maxeatom = atom->nmax;
+      memory->destroy(eatom);
+      memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom");
+    }
+  }
+  if ((kim_model_support_for_particleEnergy == optional) && (eflag_atom != 1))
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(
+        partialParticleEnergy,
+        reinterpret_cast<double * const>(NULL));
+  }
+  else if (kim_model_support_for_particleEnergy != notSupported)
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
+                                                     eatom);
+  }
 
-   if (kim_model_has_particleVirial)
-   {
-     if(vflag_atom != 1) {
-       kimerror = kimerror || pargs->SetArgumentPointer(
-           KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
-           reinterpret_cast<double const * const>(NULL));
-     } else {
-       kimerror = kimerror || pargs->SetArgumentPointer(
-           KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
-           &(vatom[0][0]));
-     }
-   }
+  // Set KIM pointer appropriately for forces
+  if (kim_model_support_for_forces == notSupported)
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(
+        partialForces,
+        reinterpret_cast<double * const>(NULL));
+  }
+  else
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(partialForces,
+                                                     &(atom->f[0][0]));
+  }
 
-   if (no_virial_fdotr_compute == 1)
-   {
-     if (kim_model_has_virial)
-     {
-       if (vflag_global == 0)
-       {
-         kimerror = kimerror || pargs->SetArgumentPointer(
-             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
-             reinterpret_cast<double const * const>(NULL));
-       }
-       else
-       {
-         kimerror = kimerror || pargs->SetArgumentPointer(
-             KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
-             &(virial[0]));
-       }
-     }
-   }
+  // Set KIM pointer appropriately for particleVirial
+  if ((kim_model_support_for_particleVirial == required) && (vflag_atom != 1))
+  {
+    // reallocate per-atom virial array if necessary
+    if (atom->nmax > maxeatom)
+    {
+      maxvatom = atom->nmax;
+      memory->destroy(vatom);
+      memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom");
+    }
+  }
+  if ((kim_model_support_for_particleVirial == optional) && (vflag_atom != 1))
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(
+        partialParticleVirial,
+        reinterpret_cast<double * const>(NULL));
+  }
+  else if (kim_model_support_for_particleVirial != notSupported)
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
+                                                     &(vatom[0][0]));
+  }
 
-   if (kimerror)
-   {
-     error->all(FLERR,"Unable to set KIM argument pointers");
-   }
+  // Set KIM pointer appropriately for virial
 
-   return;
+  if (kim_model_support_for_virial == required)
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
+                                                     &(virial[0]));
+  }
+  else if ((kim_model_support_for_virial == optional) &&
+           (no_virial_fdotr_compute == 1) &&
+           (vflag_global))
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
+                                                     &(virial[0]));
+  }
+  else if (kim_model_support_for_virial == optional)
+  {
+    kimerror = kimerror || pargs->SetArgumentPointer(
+        partialVirial,
+        reinterpret_cast<double * const>(NULL));
+  }
+
+  if (kimerror)
+  {
+    error->all(FLERR,"Unable to set KIM argument pointers");
+  }
+
+  return;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -863,85 +919,78 @@ void PairKIM::set_lmps_flags()
 
 void PairKIM::set_kim_model_has_flags()
 {
-  // @@ the procedure below should be improved to be more comprehensive
-  // @@ and ensure that there are no additions/changes to the kim-api
-  // @@ that could cause a problem.  This should be done using the
-  // @@ "discoverability" features of the kim-api
-   int kimerror;
-   KIM::SupportStatus supportStatus;
+  {  // BEGIN enclosing scope for using directives
+  using namespace KIM::COMPUTE_ARGUMENT_NAME;
+  using namespace KIM::SUPPORT_STATUS;
 
-   // determine if the KIM Model can compute the total partialEnergy
+  int numberOfComputeArgumentNames;
+  GetNumberOfComputeArgumentNames(&numberOfComputeArgumentNames);
+  for (int i = 0; i < numberOfComputeArgumentNames; ++i)
+  {
+    KIM::ComputeArgumentName computeArgumentName;
+    int kimerror = GetComputeArgumentName(i, &computeArgumentName);
+    KIM::SupportStatus supportStatus;
+    kimerror = pargs->GetArgumentSupportStatus(computeArgumentName,
+                                            &supportStatus);
 
-   // determine if the KIM Model can compute the energy
-   kimerror = pargs->GetArgumentSupportStatus(
-       KIM::COMPUTE_ARGUMENT_NAME::partialEnergy,
-       &supportStatus);
-   if (kimerror)
-     error->all(FLERR,"Unable to get KIM Support Status");
-   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
-     kim_model_has_energy = false;
-     error->warning(FLERR,"KIM Model does not provide `partialEnergy'; "
-                    "Potential energy will be zero");
-   } else {
-     kim_model_has_energy = true;
-   }
+    if (computeArgumentName == partialEnergy)
+      kim_model_support_for_energy = supportStatus;
+    else if (computeArgumentName == partialForces)
+      kim_model_support_for_forces = supportStatus;
+    else if (computeArgumentName == partialVirial)
+      kim_model_support_for_virial = supportStatus;
+    else if (computeArgumentName == partialParticleEnergy)
+      kim_model_support_for_particleEnergy = supportStatus;
+    else if (computeArgumentName == partialParticleVirial)
+      kim_model_support_for_particleVirial = supportStatus;
+    else if (supportStatus == required)
+    {
+      error->all(FLERR,"KIM Model requires unsupported compute argument");
+    }
+  }
 
-   // determine if the KIM Model can compute the partialForces
-   kimerror = pargs->GetArgumentSupportStatus(
-       KIM::COMPUTE_ARGUMENT_NAME::partialForces,
-       &supportStatus);
-   if (kimerror)
-     error->all(FLERR,"Unable to get KIM Support Status");
-   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
-     kim_model_has_forces = false;
-     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
-                    "Forces will be zero");
-   } else {
-     kim_model_has_forces = true;
-   }
+  if (kim_model_support_for_energy == notSupported)
+    error->warning(FLERR,"KIM Model does not provide `partialEnergy'; "
+                   "Potential energy will be zero");
 
-   // determine if the KIM Model can compute the partialVirial
-   kimerror = pargs->GetArgumentSupportStatus(
-       KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
-       &supportStatus);
-   if (kimerror)
-     error->all(FLERR,"Unable to get KIM Support Status");
-   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
-     kim_model_has_virial = false;
-     error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
-                    "pair_kim now using `LAMMPSvirial' option.");
-     no_virial_fdotr_compute = 0;
-   } else {
-     kim_model_has_virial = true;
-   }
+  if (kim_model_support_for_forces == notSupported)
+    error->warning(FLERR,"KIM Model does not provide `partialForce'; "
+                   "Forces will be zero");
 
-   // determine if the KIM Model can compute the partialParticleEnergy
-   kimerror = pargs->GetArgumentSupportStatus(
-       KIM::COMPUTE_ARGUMENT_NAME::partialParticleEnergy,
-       &supportStatus);
-   if (kimerror)
-     error->all(FLERR,"Unable to get KIM Support Status");
-   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
-     kim_model_has_particleEnergy = false;
-     error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
-                    "energy per atom will be zero");
-   } else {
-     kim_model_has_particleEnergy = true;
-   }
+  if (kim_model_support_for_virial == notSupported)
+    error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
+                   "pair_kim now using `LAMMPSvirial' option.");
 
-   // determine if the KIM Model can compute the partialParticleVirial
-   kimerror = pargs->GetArgumentSupportStatus(
-       KIM::COMPUTE_ARGUMENT_NAME::partialParticleVirial,
-       &supportStatus);
-   if (kimerror)
-     error->all(FLERR,"Unable to get KIM Support Status");
-   if (KIM::SUPPORT_STATUS::notSupported == supportStatus) {
-     kim_model_has_particleVirial = false;
-     error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; "
-                    "virial per atom will be zero");
-   } else {
-     kim_model_has_particleVirial = true;
-   }
+  if (kim_model_support_for_particleEnergy == notSupported)
+    error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
+                   "energy per atom will be zero");
+
+  if (kim_model_support_for_particleVirial == notSupported)
+    error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; "
+                   "virial per atom will be zero");
+  }  // END enclosing scope for using directives
+
+
+  {  // BEGIN enclosing scope for using directives
+    using namespace KIM::COMPUTE_CALLBACK_NAME;
+    using namespace KIM::SUPPORT_STATUS;
+
+    int numberOfComputeCallbackNames;
+    GetNumberOfComputeCallbackNames(&numberOfComputeCallbackNames);
+    for (int i = 0; i < numberOfComputeCallbackNames; ++i)
+    {
+      KIM::ComputeCallbackName computeCallbackName;
+      int kimerror = GetComputeCallbackName(i, &computeCallbackName);
+      KIM::SupportStatus supportStatus;
+      kimerror = pargs->GetCallbackSupportStatus(computeCallbackName,
+                                                 &supportStatus);
+
+      if (supportStatus == required)
+      {
+        error->all(FLERR,"KIM Model requires unsupported compute callback");
+      }
+    }
+  }  // END enclosing scope for using directives
 
    return;
 }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 0c017e75ed..a236a3f87a 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -90,11 +90,11 @@ namespace LAMMPS_NS {
       KIM::ComputeArguments * pargs;
 
       // values set in set_kim_model_has_flags(), called by kim_init()
-      bool kim_model_has_energy;
-      bool kim_model_has_forces;
-      bool kim_model_has_virial;
-      bool kim_model_has_particleEnergy;
-      bool kim_model_has_particleVirial;
+      KIM::SupportStatus kim_model_support_for_energy;
+      KIM::SupportStatus kim_model_support_for_forces;
+      KIM::SupportStatus kim_model_support_for_virial;
+      KIM::SupportStatus kim_model_support_for_particleEnergy;
+      KIM::SupportStatus kim_model_support_for_particleVirial;
 
       // values set in kim_init()
       bool kim_init_ok;
@@ -105,7 +105,6 @@ namespace LAMMPS_NS {
       class NeighList ** neighborLists;
 
       // values set in init_style()
-      bool kim_model_init_ok;
       bool kim_particle_codes_ok;
       int *kim_particle_codes;
 

From 955fe583d8e24ae4e054b74410e60db256ac0f60 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 29 Jun 2018 10:53:19 -0500
Subject: [PATCH 012/405] Updated docs for new pair_kim

---
 cmake/CMakeLists.txt         | 20 +++++++++----------
 cmake/Modules/FindKIM.cmake  |  4 ++--
 doc/src/Section_packages.txt | 37 ++++++++++++++++++------------------
 doc/src/fix_adapt.txt        |  9 +--------
 doc/src/pair_kim.txt         | 22 +++++----------------
 examples/kim/in.kim.lj       | 10 +++++-----
 examples/kim/in.kim.lj.lmp   | 10 +++++-----
 lib/kim/Install.py           |  8 ++++----
 lib/kim/README               |  4 ++--
 src/KIM/README               |  3 +--
 10 files changed, 53 insertions(+), 74 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index bf57398c71..4672b4a3db 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -309,7 +309,7 @@ if(PKG_VORONOI)
     ExternalProject_Add(voro_build
       URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
       URL_MD5 2338b824c3b7b25590e18e8df5d68af9
-      CONFIGURE_COMMAND "" BUILD_IN_SOURCE 1 INSTALL_COMMAND "" 
+      CONFIGURE_COMMAND "" BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
       )
     ExternalProject_get_property(voro_build SOURCE_DIR)
     set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
@@ -367,7 +367,7 @@ if(PKG_USER-SMD)
   if(DOWNLOAD_Eigen3)
     include(ExternalProject)
     ExternalProject_Add(Eigen3_build
-      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz 
+      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
       URL_MD5 1a47e78efe365a97de0c022d127607c3
       CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     )
@@ -407,14 +407,14 @@ if(PKG_KIM)
   if(DOWNLOAD_KIM)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://github.com/openkim/kim-api/archive/v1.9.5.tar.gz
-      URL_MD5 9f66efc128da33039e30659f36fc6d00
+      URL https://github.com/openkim/kim-api/archive/v2.0.0-beta.0.tar.gz
+      URL_MD5 2c099fe2603fda9a6904fc50d626f71b
       BUILD_IN_SOURCE 1
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
-    set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1)
-    set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so)
+    set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
+    set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v2.so)
     list(APPEND LAMMPS_DEPS kim_build)
   else()
     find_package(KIM)
@@ -706,7 +706,7 @@ if(PKG_USER-INTEL)
 endif()
 
 if(PKG_GPU)
-    if (CMAKE_VERSION VERSION_LESS "3.1") 
+    if (CMAKE_VERSION VERSION_LESS "3.1")
       message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
     endif()
     set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
@@ -892,7 +892,7 @@ if(BUILD_EXE)
       add_dependencies(lmp ${LAMMPS_DEPS})
     endif()
   endif()
-  
+
   set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
   install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   if(ENABLE_TESTING)
@@ -954,14 +954,14 @@ message(STATUS "<<< Build configuration >>>
 get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
 list (FIND LANGUAGES "Fortran" _index)
 if (${_index} GREATER -1)
-  message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER} 
+  message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
            Type     ${CMAKE_Fortran_COMPILER_ID}
            Version  ${CMAKE_Fortran_COMPILER_VERSION}
    Fortran Flags    ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
 endif()
 list (FIND LANGUAGES "C" _index)
 if (${_index} GREATER -1)
-  message(STATUS "C Compiler ${CMAKE_C_COMPILER} 
+  message(STATUS "C Compiler ${CMAKE_C_COMPILER}
      Type     ${CMAKE_C_COMPILER_ID}
      Version  ${CMAKE_C_COMPILER_VERSION}
      C Flags  ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake
index a01f817cf6..e29f26e01d 100644
--- a/cmake/Modules/FindKIM.cmake
+++ b/cmake/Modules/FindKIM.cmake
@@ -6,9 +6,9 @@
 #  KIM_FOUND        - True if kim found.
 #
 
-find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1)
+find_path(KIM_INCLUDE_DIR KIM_SimulatorHeaders.hpp PATH_SUFFIXES kim-api-v2)
 
-find_library(KIM_LIBRARY NAMES kim-api-v1)
+find_library(KIM_LIBRARY NAMES kim-api-v2)
 
 set(KIM_LIBRARIES ${KIM_LIBRARY})
 set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR})
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 218866e271..839a02b4b6 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -516,8 +516,7 @@ Elliott (U Minnesota) and James Sethna (Cornell U).
 
 [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM
 API which the "pair_style kim"_pair_kim.html command uses.  He
-developed the pair style in collaboration with Valeriu Smirichinski (U
-Minnesota).
+developed the pair style.
 
 [Install or un-install:]
 
@@ -530,11 +529,11 @@ lib/kim/Install.py script with the specified args.
 
 make lib-kim              # print help message
 make lib-kim args="-b "   # (re-)install KIM API lib with only example models
-make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # ditto plus one model
+make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_002"  # ditto plus one model
 make lib-kim args="-b -a everything"     # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"       # add one model or model driver
-make lib-kim args="-p /usr/local/kim-api" # use an existing KIM API installation at the provided location
-make lib-kim args="-p /usr/local/kim-api -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre
+make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_003"       # add one model or model driver
+make lib-kim args="-p /usr/local/lib/kim-api-v2" # use an existing KIM API installation at the provided location
+make lib-kim args="-p /usr/local/lib/kim-api-v2 -a EAM_Dynamo_Ackland_W__MO_141627196590_003" # ditto but add one model or driver :pre
 
 Note that in LAMMPS lingo, a KIM model driver is a pair style
 (e.g. EAM or Tersoff).  A KIM model is a pair style for a particular
@@ -730,13 +729,13 @@ args:
 make lib-latte                          # print help message
 make lib-latte args="-b"                # download and build in lib/latte/LATTE-master
 make lib-latte args="-p $HOME/latte"    # use existing LATTE installation in $HOME/latte
-make lib-latte args="-b -m gfortran"    # download and build in lib/latte and 
+make lib-latte args="-b -m gfortran"    # download and build in lib/latte and
                                         #   copy Makefile.lammps.gfortran to Makefile.lammps
 :pre
 
 Note that 3 symbolic (soft) links, "includelink" and "liblink" and
 "filelink.o", are created in lib/latte to point into the LATTE home dir.
-When LAMMPS builds in src it will use these links.  You should 
+When LAMMPS builds in src it will use these links.  You should
 also check that the Makefile.lammps file you create is appropriate
 for the compiler you use on your system to build LATTE.
 
@@ -1667,7 +1666,7 @@ This package provides "fix bocs"_fix_bocs.html, a modified version
 of "fix npt"_fix_nh.html which includes the pressure correction to
 the barostat as outlined in:
 
-N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that 
+N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
 accurately describe the structure, pressure, and compressibility of
 molecular liquids," J. Chem. Phys. 143, 243148 (2015).
 
@@ -2279,13 +2278,13 @@ based on the Fortran version of Greg Wagner (Northwestern U) while at
 Sandia.
 
 [Install or un-install:]
-  
+
 make yes-user-meamc
 make machine :pre
- 
+
 make no-user-meamc
 make machine :pre
- 
+
 [Supporting info:]
 
 src/USER-MEAMC: filenames -> commands
@@ -2310,13 +2309,13 @@ algorithm.
 [Author:] Zhen Li (Division of Applied Mathematics, Brown University)
 
 [Install or un-install:]
-  
+
 make yes-user-meso
 make machine :pre
- 
+
 make no-user-meso
 make machine :pre
- 
+
 [Supporting info:]
 
 src/USER-MESO: filenames -> commands
@@ -2336,17 +2335,17 @@ USER-MOFFF package :link(USER-MOFFF),h4
 [Contents:]
 
 Pair, angle and improper styles needed to employ the MOF-FF
-force field by Schmid and coworkers with LAMMPS. 
+force field by Schmid and coworkers with LAMMPS.
 MOF-FF is a first principles derived force field with the primary aim
-to simulate MOFs and related porous framework materials, using spherical 
+to simulate MOFs and related porous framework materials, using spherical
 Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
 2013, 250, 1128-1141.
-For the usage of MOF-FF see the example in the example directory as 
+For the usage of MOF-FF see the example in the example directory as
 well as the "MOF+"_MOFplus website.
 
 :link(MOFplus,https://www.mofplus.org/content/show/MOF-FF)
 
-[Author:] Hendrik Heenen (Technical U of Munich), 
+[Author:] Hendrik Heenen (Technical U of Munich),
 Rochus Schmid (Ruhr-University Bochum).
 
 [Install or un-install:]
diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index 7a34f2ff44..939a664501 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -123,8 +123,7 @@ meaning of these parameters:
 "lubricate"_pair_lubricate.html: mu: global:
 "gauss"_pair_gauss.html: a: type pairs:
 "morse"_pair_morse.html: d0,r0,alpha: type pairs:
-"soft"_pair_soft.html: a: type pairs:
-"kim"_pair_kim.html: PARAM_FREE_*&#58i,j,...: global :tb(c=3,s=:)
+"soft"_pair_soft.html: a: type pairs: :tb(c=3,s=:)
 
 NOTE: It is easy to add new pairwise potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
@@ -132,12 +131,6 @@ the pair_*.cpp file associated with the potential.
 
 Some parameters are global settings for the pair style, e.g. the
 viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html.
-For "pair_kim"_pair_kim.html, all free parameters supported by the
-KIM Model are available (e.g., PARAM_FREE_sigmas provided by the
-LennardJones612_Universal__MO_826355984548_001 Model).  If the free
-parameter corresponds to an array, then the particular array element
-to be adapted must be specified (e.g., "PARAM_FREE_sigmas:10", to
-adapt the tenth entry of the sigmas array).
 Other parameters apply to atom type pairs within the pair style,
 e.g. the prefactor "a" for "pair_style soft"_pair_soft.html.
 
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index c5d910e27c..3d105e2226 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -10,18 +10,14 @@ pair_style kim command :h3
 
 [Syntax:]
 
-pair_style kim virialmode model printflag :pre
+pair_style kim virialmode model :pre
 
 virialmode = KIMvirial or LAMMPSvirial
 model = name of KIM model (potential)
-printflag = 1/0 do or do not print KIM descriptor file, optional :ul
 
 [Examples:]
 
-pair_style kim KIMvirial model_Ar_P_Morse
-pair_coeff * * Ar Ar :pre
-
-pair_style kim KIMvirial model_Ar_P_Morse 1
+pair_style kim KIMvirial ex_model_Ar_P_LJ
 pair_coeff * * Ar Ar :pre
 
 [Description:]
@@ -66,10 +62,6 @@ potential as KIM defines it.  In principle, LAMMPS can invoke any KIM
 model.  You should get an error or warning message from either LAMMPS
 or KIM if there is an incompatibility.
 
-The argument {printflag} is optional.  If it is set to a non-zero
-value then a KIM descriptor file is printed when KIM is invoked.  This
-can be useful for debugging.  The default is to not print this file.
-
 Only a single pair_coeff command is used with the {kim} style which
 specifies the mapping of LAMMPS atom types to KIM elements.  This is
 done by specifying N additional arguments after the * * in the
@@ -86,18 +78,14 @@ pair_coeff * * Si Si Si C :pre
 The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to Si as
 defined within KIM.  The final C argument maps LAMMPS atom type 4 to C
-as defined within KIM.  If a mapping value is specified as NULL, the
-mapping is not performed.  This can only be used when a {kim}
-potential is used as part of the {hybrid} pair style.  The NULL values
-are placeholders for atom types that will be used with other
-potentials.
+as defined within KIM.
 
 :line
 
 In addition to the usual LAMMPS error messages, the KIM library itself
 may generate errors, which should be printed to the screen.  In this
 case it is also useful to check the kim.log file for additional error
-information.  This file kim.log should be generated in the same
+information.  The file kim.log should be generated in the same
 directory where LAMMPS is running.
 
 To download, build, and install the KIM library on your system, see
@@ -130,7 +118,7 @@ LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info.
 
 This current version of pair_style kim is compatible with the
-kim-api package version 1.6.0 and higher.
+kim-api package version 2.0.0-beta.0 and higher.
 
 [Related commands:]
 
diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj
index f33b258be8..a8e2b9616b 100644
--- a/examples/kim/in.kim.lj
+++ b/examples/kim/in.kim.lj
@@ -16,14 +16,14 @@ region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0031 2.7400
+#pair_style	lj/cut 7.5548200
+#pair_coeff	1 1 0.0123529 1.8887100
 #pair_modify     shift yes
 
-pair_style      kim KIMvirial ex_model_Ne_P_fastLJ
-pair_coeff      * * Ne
+pair_style      kim KIMvirial LennardJones612_Ar
+pair_coeff      * * Ar
 
-mass		1 20.18
+mass		1 39.95
 velocity	all create 200.0 232345 loop geom
 
 neighbor	0.3 bin
diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp
index 8879024590..ddb7624945 100644
--- a/examples/kim/in.kim.lj.lmp
+++ b/examples/kim/in.kim.lj.lmp
@@ -16,14 +16,14 @@ region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0031 2.7400
+pair_style	lj/cut 7.5548200
+pair_coeff	1 1 0.0123529 1.8887100
 pair_modify     shift yes
 
-#pair_style      kim KIMvirial ex_model_Ne_P_fastLJ
-#pair_coeff      * * Ne
+#pair_style      kim KIMvirial LennardJones612_Ar
+#pair_coeff      * * Ar
 
-mass		1 20.18
+mass		1 39.95
 velocity	all create 200.0 232345 loop geom
 
 neighbor	0.3 bin
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 1bcaffd34a..f9eb1c5eed 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -12,11 +12,11 @@ help = """
 Syntax from src dir: make lib-kim args="-b -v version  -a kim-name"
                  or: make lib-kim args="-b -a everything"
                  or: make lib-kim args="-n -a kim-name"
-                 or: make lib-kim args="-p /usr/local/open-kim -a kim-name"
+                 or: make lib-kim args="-p /usr/local/lib/kim-api-v2 -a kim-name"
 Syntax from lib dir: python Install.py -b -v version  -a kim-name
                  or: python Install.py -b -a everything
                  or: python Install.py -n -a kim-name
-                 or: python Install.py -p /usr/local/open-kim -a kim-name
+                 or: python Install.py -p /usr/local/lib/kim-api-v2 -a kim-name
 
 specify one or more options, order does not matter
 
@@ -36,9 +36,9 @@ specify one or more options, order does not matter
 Examples:
 
 make lib-kim args="-b" # install KIM API lib with only example models
-make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # Ditto plus one model
+make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_002"  # Ditto plus one model
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"   # only add one model or model driver
+make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_003"   # only add one model or model driver
 
 See the list of KIM model drivers here:
 https://openkim.org/kim-items/model-drivers/alphabetical
diff --git a/lib/kim/README b/lib/kim/README
index ce4ea1bdff..80d77d3332 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -46,8 +46,8 @@ $ rm -rf kim-api-vX.Y.Z.txz
 5. To add items do the following (replace the kim item name with your
    desired value)
 
-$ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-v1-activate
-$ kim-api-v1-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
+$ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate
+$ kim-api-vX-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
 
 
 -----------------
diff --git a/src/KIM/README b/src/KIM/README
index 496db92cf2..a69206596f 100644
--- a/src/KIM/README
+++ b/src/KIM/README
@@ -26,5 +26,4 @@ library you can test it using an input file from the examples dir:
 
 ./lmp_serial < lammps/examples/kim/in.kim.lj
 
-This pair_style was written by Valeriu Smirichinski and Ryan
-S. Elliott (U Minn).
+This pair_style was written by Ryan S. Elliott (U Minn).

From 68ec8822ee4b09476d4496eb56522f5d2478a3ec Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 29 Jun 2018 16:24:15 -0500
Subject: [PATCH 013/405] Update example/kim/log.*

---
 examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 | 33 ----------
 examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 | 33 ----------
 examples/kim/log.28Jun15.kim.lj.ubuntu.1     | 33 ----------
 examples/kim/log.28Jun15.kim.lj.ubuntu.4     | 33 ----------
 examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 | 66 +++++++++++++++++++
 examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 | 66 +++++++++++++++++++
 examples/kim/log.29Jun18.kim.lj.ubuntu.1     | 68 ++++++++++++++++++++
 examples/kim/log.29Jun18.kim.lj.ubuntu.4     | 68 ++++++++++++++++++++
 8 files changed, 268 insertions(+), 132 deletions(-)
 delete mode 100644 examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
 delete mode 100644 examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
 delete mode 100644 examples/kim/log.28Jun15.kim.lj.ubuntu.1
 delete mode 100644 examples/kim/log.28Jun15.kim.lj.ubuntu.4
 create mode 100644 examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1
 create mode 100644 examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4
 create mode 100644 examples/kim/log.29Jun18.kim.lj.ubuntu.1
 create mode 100644 examples/kim/log.29Jun18.kim.lj.ubuntu.4

diff --git a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
deleted file mode 100644
index efae0587a1..0000000000
--- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
+++ /dev/null
@@ -1,33 +0,0 @@
-LAMMPS (15 May 2015)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  master list distance cutoff = 8.45
-Setting up run ...
-Memory usage per processor = 9.18789 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -741.55469            0    85.684388   -34.939092 
-     100    108.37517   -362.56658            0    85.694308    3963.7892 
-Loop time of 2.95205 on 1 procs for 100 steps with 32000 atoms
-
-Pair  time (%) = 2.52074 (85.3894)
-Neigh time (%) = 0.347949 (11.7867)
-Comm  time (%) = 0.0228171 (0.772925)
-Outpt time (%) = 0.000188828 (0.00639649)
-Other time (%) = 0.0603588 (2.04464)
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    20131 ave 20131 max 20131 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1889091
-Ave neighs/atom = 59.0341
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
deleted file mode 100644
index 12c1c76695..0000000000
--- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
+++ /dev/null
@@ -1,33 +0,0 @@
-LAMMPS (15 May 2015)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  master list distance cutoff = 8.45
-Setting up run ...
-Memory usage per processor = 4.58461 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -741.55469            0    85.684388   -34.939092 
-     100    108.37517   -362.56658            0    85.694308    3963.7892 
-Loop time of 6.15911 on 4 procs for 100 steps with 32000 atoms
-
-Pair  time (%) = 1.76201 (28.6083)
-Neigh time (%) = 0.265002 (4.30261)
-Comm  time (%) = 3.64452 (59.1729)
-Outpt time (%) = 0.0169877 (0.275815)
-Other time (%) = 0.470582 (7.64042)
-
-Nlocal:    8000 ave 8010 max 7989 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    9240.25 ave 9249 max 9228 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs:    472273 ave 473390 max 471652 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 1889091
-Ave neighs/atom = 59.0341
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/kim/log.28Jun15.kim.lj.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.ubuntu.1
deleted file mode 100644
index 95284453b1..0000000000
--- a/examples/kim/log.28Jun15.kim.lj.ubuntu.1
+++ /dev/null
@@ -1,33 +0,0 @@
-LAMMPS (15 May 2015)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  master list distance cutoff = 8.45
-Setting up run ...
-Memory usage per processor = 9.43789 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -741.55469            0    85.684388   -34.939092 
-     100    108.37517   -362.56658            0    85.694308    3963.7892 
-Loop time of 3.79746 on 1 procs for 100 steps with 32000 atoms
-
-Pair  time (%) = 3.18686 (83.9207)
-Neigh time (%) = 0.524724 (13.8178)
-Comm  time (%) = 0.0244031 (0.642616)
-Outpt time (%) = 0.000174046 (0.00458321)
-Other time (%) = 0.061305 (1.61437)
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    20131 ave 20131 max 20131 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2092355
-Ave neighs/atom = 65.3861
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/kim/log.28Jun15.kim.lj.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.ubuntu.4
deleted file mode 100644
index 7eaf58aad4..0000000000
--- a/examples/kim/log.28Jun15.kim.lj.ubuntu.4
+++ /dev/null
@@ -1,33 +0,0 @@
-LAMMPS (15 May 2015)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  master list distance cutoff = 8.45
-Setting up run ...
-Memory usage per processor = 4.70961 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -741.55469            0    85.684388   -34.939092 
-     100    108.37517   -362.56658            0    85.694308    3963.7892 
-Loop time of 7.25305 on 4 procs for 100 steps with 32000 atoms
-
-Pair  time (%) = 2.52571 (34.8227)
-Neigh time (%) = 0.500287 (6.8976)
-Comm  time (%) = 3.70236 (51.0456)
-Outpt time (%) = 0.00146681 (0.0202234)
-Other time (%) = 0.523229 (7.21391)
-
-Nlocal:    8000 ave 8010 max 7989 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    9240.25 ave 9249 max 9228 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs:    555266 ave 555920 max 554805 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-
-Total # of neighbors = 2221065
-Ave neighs/atom = 69.4083
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1
new file mode 100644
index 0000000000..76106e009f
--- /dev/null
+++ b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1
@@ -0,0 +1,66 @@
+--------------------------------------------------------------------------
+[[30970,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.0031676 secs
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.85482
+  ghost atom cutoff = 7.85482
+  binsize = 3.92741, bins = 23 23 23
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -495.29247            0    331.94661   -978.84224 
+     100    212.66365   -547.67175            0    331.94665   -1054.2086 
+Loop time of 1.40245 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 6.161 ns/day, 3.896 hours/ns, 71.304 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2556     | 1.2556     | 1.2556     |   0.0 | 89.53
+Neigh   | 0.098976   | 0.098976   | 0.098976   |   0.0 |  7.06
+Comm    | 0.011525   | 0.011525   | 0.011525   |   0.0 |  0.82
+Output  | 0.00021903 | 0.00021903 | 0.00021903 |   0.0 |  0.02
+Modify  | 0.023739   | 0.023739   | 0.023739   |   0.0 |  1.69
+Other   |            | 0.01244    |            |       |  0.89
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.36493e+06 ave 1.36493e+06 max 1.36493e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1364931
+Ave neighs/atom = 42.6541
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4
new file mode 100644
index 0000000000..634c038efd
--- /dev/null
+++ b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4
@@ -0,0 +1,66 @@
+--------------------------------------------------------------------------
+[[30962,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00143054 secs
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.85482
+  ghost atom cutoff = 7.85482
+  binsize = 3.92741, bins = 23 23 23
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -495.29247            0    331.94661   -978.84224 
+     100    212.66365   -547.67175            0    331.94665   -1054.2086 
+Loop time of 1.55473 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 5.557 ns/day, 4.319 hours/ns, 64.320 timesteps/s
+23.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.47168    | 0.51922    | 0.58923    |   6.2 | 33.40
+Neigh   | 0.061309   | 0.077009   | 0.10276    |   5.7 |  4.95
+Comm    | 0.87185    | 0.92596    | 0.95327    |   3.4 | 59.56
+Output  | 0.00035269 | 0.00047555 | 0.00055331 |   0.0 |  0.03
+Modify  | 0.0060711  | 0.00616    | 0.0062612  |   0.1 |  0.40
+Other   |            | 0.0259     |            |       |  1.67
+
+Nlocal:    8000 ave 8014 max 7988 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    9131 ave 9143 max 9117 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    341233 ave 341715 max 340679 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+
+Total # of neighbors = 1364931
+Ave neighs/atom = 42.6541
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.1 b/examples/kim/log.29Jun18.kim.lj.ubuntu.1
new file mode 100644
index 0000000000..c1875916db
--- /dev/null
+++ b/examples/kim/log.29Jun18.kim.lj.ubuntu.1
@@ -0,0 +1,68 @@
+--------------------------------------------------------------------------
+[[30495,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00259765 secs
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.85482
+  ghost atom cutoff = 7.85482
+  binsize = 3.92741, bins = 23 23 23
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton on, ghost, cut 7.55482
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 27.14 | 27.14 | 27.14 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -495.29247            0    331.94661   -978.84224 
+     100    212.65961   -547.66877            0    331.93294   -1053.7732 
+Loop time of 2.12331 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.7197     | 1.7197     | 1.7197     |   0.0 | 80.99
+Neigh   | 0.35501    | 0.35501    | 0.35501    |   0.0 | 16.72
+Comm    | 0.012289   | 0.012289   | 0.012289   |   0.0 |  0.58
+Output  | 0.00021102 | 0.00021102 | 0.00021102 |   0.0 |  0.01
+Modify  | 0.023484   | 0.023484   | 0.023484   |   0.0 |  1.11
+Other   |            | 0.01266    |            |       |  0.60
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  2.569e+06 ave 2.569e+06 max 2.569e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2568996
+Ave neighs/atom = 80.2811
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.4 b/examples/kim/log.29Jun18.kim.lj.ubuntu.4
new file mode 100644
index 0000000000..5ef352a667
--- /dev/null
+++ b/examples/kim/log.29Jun18.kim.lj.ubuntu.4
@@ -0,0 +1,68 @@
+--------------------------------------------------------------------------
+[[30487,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00128874 secs
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.85482
+  ghost atom cutoff = 7.85482
+  binsize = 3.92741, bins = 23 23 23
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton on, ghost, cut 7.55482
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -495.29247            0    331.94661   -978.84224 
+     100    212.65961   -547.66877            0    331.93294   -1053.7732 
+Loop time of 2.58934 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 3.337 ns/day, 7.193 hours/ns, 38.620 timesteps/s
+24.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.85344    | 0.94031    | 1.0212     |   7.2 | 36.31
+Neigh   | 0.40159    | 0.42603    | 0.43728    |   2.2 | 16.45
+Comm    | 1.1013     | 1.1823     | 1.2796     |   6.9 | 45.66
+Output  | 0.00041301 | 0.00056702 | 0.00081648 |   0.0 |  0.02
+Modify  | 0.0062882  | 0.0063459  | 0.0064657  |   0.1 |  0.25
+Other   |            | 0.03375    |            |       |  1.30
+
+Nlocal:    8000 ave 8014 max 7988 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    9131 ave 9143 max 9117 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  642249 ave 643365 max 641215 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+
+Total # of neighbors = 2568996
+Ave neighs/atom = 80.2811
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03

From 5bdc29533123fa6f1d0ef487215ad2496c3bc6cd Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 1 Jul 2018 16:23:17 -0500
Subject: [PATCH 014/405] Add skin to pair_kim neigh-list cutoffs & update docs

---
 doc/src/pair_kim.txt   |  7 +++++--
 examples/kim/in.kim.lj |  6 ++++++
 lib/kim/README         | 12 +++++++++---
 src/KIM/pair_kim.cpp   |  3 ++-
 4 files changed, 22 insertions(+), 6 deletions(-)

diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 3d105e2226..4599779ca8 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -47,8 +47,11 @@ section of Section packages"_Section_packages.html#KIM has
 instructions on how to do this with a simple make command, when
 building LAMMPS.
 
-See the examples/kim dir for an input script that uses a KIM model
-(potential) for Lennard-Jones.
+See the examples/kim dir for an input script that uses a KIM model (potential)
+for Lennard-Jones.  Note, for this example input script, the example models
+shipped with with kim-api package must be installed.  See the "Making
+LAMMPS"_Section_start.html#start_3 section and the ./lib/kim/README for details
+on how to build LAMMSPS with the kim-api and how to install the example models.
 
 :line
 
diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj
index a8e2b9616b..4ce7af97c4 100644
--- a/examples/kim/in.kim.lj
+++ b/examples/kim/in.kim.lj
@@ -1,4 +1,10 @@
 # 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
 
 variable	x index 1
 variable	y index 1
diff --git a/lib/kim/README b/lib/kim/README
index 80d77d3332..6bcad18ce0 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -36,14 +36,20 @@ $ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z
 
 $ make
 $ make install
-$ cd ..
 
-4. Remove source and build files
+4. To install the example models shipped with the kim-api
+
+$ cd examples
+$ make model-drivers-all-system
+$ make models-all-system
+$ cd ../..
+
+5. Remove source and build files
 
 $ rm -rf kim-api-vX.Y.Z
 $ rm -rf kim-api-vX.Y.Z.txz
 
-5. To add items do the following (replace the kim item name with your
+6. To add items do the following (replace the kim item name with your
    desired value)
 
 $ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 5f123de45d..79ced5b9e9 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -429,7 +429,8 @@ void PairKIM::init_style()
      neighbor->requests[irequest]->full = 1;
      neighbor->requests[irequest]->ghost = 1;
      neighbor->requests[irequest]->cut = 1;
-     neighbor->requests[irequest]->cutoff = kim_cutoff_values[i];
+     neighbor->requests[irequest]->cutoff
+         = kim_cutoff_values[i] + neighbor->skin;
    }
 
    return;

From 0fbc6bebf545c2d53a2acefc14f5289bfd08b365 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 2 Jul 2018 21:48:47 -0500
Subject: [PATCH 015/405] Fix no-virial support -> LAMMPSvirial in pair_kim

---
 src/KIM/pair_kim.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 79ced5b9e9..ee9bac000d 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -958,9 +958,13 @@ void PairKIM::set_kim_model_has_flags()
     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
                    "Forces will be zero");
 
-  if (kim_model_support_for_virial == notSupported)
+  if ((no_virial_fdotr_compute == 1) &&
+      (kim_model_support_for_virial == notSupported))
+  {
     error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
                    "pair_kim now using `LAMMPSvirial' option.");
+    no_virial_fdotr_compute = 0;
+  }
 
   if (kim_model_support_for_particleEnergy == notSupported)
     error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "

From 0264e044e2d7db5635fae76f74c09bd71b6b392d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 2 Jul 2018 21:51:05 -0500
Subject: [PATCH 016/405] Update example/kim input files

---
 examples/kim/in.kim.lj     | 8 ++++----
 examples/kim/in.kim.lj.lmp | 8 ++++----
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj
index 4ce7af97c4..851243bed8 100644
--- a/examples/kim/in.kim.lj
+++ b/examples/kim/in.kim.lj
@@ -22,11 +22,11 @@ region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-#pair_style	lj/cut 7.5548200
-#pair_coeff	1 1 0.0123529 1.8887100
-#pair_modify     shift yes
+#pair_style	lj/cut 8.1500
+#pair_coeff	1 1 0.0104 3.4000
+#pair_modify     shift no
 
-pair_style      kim KIMvirial LennardJones612_Ar
+pair_style      kim LAMMPSvirial LennardJones_Ar
 pair_coeff      * * Ar
 
 mass		1 39.95
diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp
index ddb7624945..aa6dbcad6f 100644
--- a/examples/kim/in.kim.lj.lmp
+++ b/examples/kim/in.kim.lj.lmp
@@ -16,11 +16,11 @@ region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-pair_style	lj/cut 7.5548200
-pair_coeff	1 1 0.0123529 1.8887100
-pair_modify     shift yes
+pair_style	lj/cut 8.1500
+pair_coeff	1 1 0.0104 3.4000
+pair_modify     shift no
 
-#pair_style      kim KIMvirial LennardJones612_Ar
+#pair_style      kim KIMvirial LennardJones_Ar
 #pair_coeff      * * Ar
 
 mass		1 39.95

From 7eeb96f1afdc3aa1a37cd5429727e3549b8ebcc0 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 3 Jul 2018 23:37:54 -0500
Subject: [PATCH 017/405] Update pair_kim to work with new neig. list Hints

---
 examples/kim/in.kim.lj                        |   4 +-
 examples/kim/in.kim.lj.lmp                    |   2 +-
 examples/kim/in.kim.lj.lmp.newton-on          |  35 ++++
 ...g.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1} |  42 ++--
 ...g.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4} |  52 ++---
 ...tu.1 => log.04Jul2018.kim.lj.lmp.ubuntu.1} |  48 +++--
 .../kim/log.04Jul2018.kim.lj.lmp.ubuntu.4     |  66 ++++++
 examples/kim/log.04Jul2018.kim.lj.ubuntu.1    |  69 +++++++
 examples/kim/log.04Jul2018.kim.lj.ubuntu.4    |  78 ++++++++
 examples/kim/log.29Jun18.kim.lj.ubuntu.4      |  68 -------
 src/KIM/pair_kim.cpp                          | 188 ++++++++++--------
 src/KIM/pair_kim.h                            |  10 +-
 12 files changed, 433 insertions(+), 229 deletions(-)
 create mode 100644 examples/kim/in.kim.lj.lmp.newton-on
 rename examples/kim/{log.29Jun18.kim.lj.lmp.ubuntu.1 => log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1} (56%)
 rename examples/kim/{log.29Jun18.kim.lj.lmp.ubuntu.4 => log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4} (50%)
 rename examples/kim/{log.29Jun18.kim.lj.ubuntu.1 => log.04Jul2018.kim.lj.lmp.ubuntu.1} (52%)
 create mode 100644 examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4
 create mode 100644 examples/kim/log.04Jul2018.kim.lj.ubuntu.1
 create mode 100644 examples/kim/log.04Jul2018.kim.lj.ubuntu.4
 delete mode 100644 examples/kim/log.29Jun18.kim.lj.ubuntu.4

diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj
index 851243bed8..a17ec982da 100644
--- a/examples/kim/in.kim.lj
+++ b/examples/kim/in.kim.lj
@@ -16,6 +16,7 @@ variable	zz equal 20*$z
 
 units		metal
 atom_style	atomic
+newton          off
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
@@ -24,9 +25,8 @@ create_atoms	1 box
 
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
-#pair_modify     shift no
 
-pair_style      kim LAMMPSvirial LennardJones_Ar
+pair_style      kim KIMvirial LennardJones_Ar
 pair_coeff      * * Ar
 
 mass		1 39.95
diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp
index aa6dbcad6f..a10e3e2e90 100644
--- a/examples/kim/in.kim.lj.lmp
+++ b/examples/kim/in.kim.lj.lmp
@@ -10,6 +10,7 @@ variable	zz equal 20*$z
 
 units		metal
 atom_style	atomic
+newton          off
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
@@ -18,7 +19,6 @@ create_atoms	1 box
 
 pair_style	lj/cut 8.1500
 pair_coeff	1 1 0.0104 3.4000
-pair_modify     shift no
 
 #pair_style      kim KIMvirial LennardJones_Ar
 #pair_coeff      * * Ar
diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.kim.lj.lmp.newton-on
new file mode 100644
index 0000000000..d17bc14984
--- /dev/null
+++ b/examples/kim/in.kim.lj.lmp.newton-on
@@ -0,0 +1,35 @@
+# 3d Lennard-Jones melt
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+
+units		metal
+atom_style	atomic
+newton          on
+
+lattice		fcc 4.4300
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+
+pair_style	lj/cut 8.1500
+pair_coeff	1 1 0.0104 3.4000
+
+#pair_style      kim KIMvirial LennardJones_Ar
+#pair_coeff      * * Ar
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
diff --git a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 b/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1
similarity index 56%
rename from examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1
rename to examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1
index 76106e009f..70eae36a48 100644
--- a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1
+++ b/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[30970,1],0]: A high-performance Open MPI point-to-point messaging module
+[[19053,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,13 +16,13 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.0031676 secs
+  Time spent = 0.00270113 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.85482
-  ghost atom cutoff = 7.85482
-  binsize = 3.92741, bins = 23 23 23
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair lj/cut, perpetual
       attributes: half, newton on
@@ -33,34 +33,34 @@ Setting up Verlet run ...
   Unit style    : metal
   Current step  : 0
   Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          200   -495.29247            0    331.94661   -978.84224 
-     100    212.66365   -547.67175            0    331.94665   -1054.2086 
-Loop time of 1.40245 on 1 procs for 100 steps with 32000 atoms
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.18554 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 6.161 ns/day, 3.896 hours/ns, 71.304 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.2556     | 1.2556     | 1.2556     |   0.0 | 89.53
-Neigh   | 0.098976   | 0.098976   | 0.098976   |   0.0 |  7.06
-Comm    | 0.011525   | 0.011525   | 0.011525   |   0.0 |  0.82
-Output  | 0.00021903 | 0.00021903 | 0.00021903 |   0.0 |  0.02
-Modify  | 0.023739   | 0.023739   | 0.023739   |   0.0 |  1.69
-Other   |            | 0.01244    |            |       |  0.89
+Pair    | 2.0006     | 2.0006     | 2.0006     |   0.0 | 91.54
+Neigh   | 0.13933    | 0.13933    | 0.13933    |   0.0 |  6.38
+Comm    | 0.011122   | 0.011122   | 0.011122   |   0.0 |  0.51
+Output  | 0.00020978 | 0.00020978 | 0.00020978 |   0.0 |  0.01
+Modify  | 0.022358   | 0.022358   | 0.022358   |   0.0 |  1.02
+Other   |            | 0.01188    |            |       |  0.54
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:    19911 ave 19911 max 19911 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.36493e+06 ave 1.36493e+06 max 1.36493e+06 min
+Neighs:    2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 1364931
-Ave neighs/atom = 42.6541
+Total # of neighbors = 2126875
+Ave neighs/atom = 66.4648
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:02
diff --git a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 b/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4
similarity index 50%
rename from examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4
rename to examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4
index 634c038efd..e7157c11b8 100644
--- a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4
+++ b/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[30962,1],0]: A high-performance Open MPI point-to-point messaging module
+[[19045,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,13 +16,13 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00143054 secs
+  Time spent = 0.00117056 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.85482
-  ghost atom cutoff = 7.85482
-  binsize = 3.92741, bins = 23 23 23
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair lj/cut, perpetual
       attributes: half, newton on
@@ -33,34 +33,34 @@ Setting up Verlet run ...
   Unit style    : metal
   Current step  : 0
   Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          200   -495.29247            0    331.94661   -978.84224 
-     100    212.66365   -547.67175            0    331.94665   -1054.2086 
-Loop time of 1.55473 on 4 procs for 100 steps with 32000 atoms
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.34104 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 5.557 ns/day, 4.319 hours/ns, 64.320 timesteps/s
-23.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s
+24.0% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.47168    | 0.51922    | 0.58923    |   6.2 | 33.40
-Neigh   | 0.061309   | 0.077009   | 0.10276    |   5.7 |  4.95
-Comm    | 0.87185    | 0.92596    | 0.95327    |   3.4 | 59.56
-Output  | 0.00035269 | 0.00047555 | 0.00055331 |   0.0 |  0.03
-Modify  | 0.0060711  | 0.00616    | 0.0062612  |   0.1 |  0.40
-Other   |            | 0.0259     |            |       |  1.67
+Pair    | 0.91499    | 0.96396    | 1.0567     |   5.6 | 41.18
+Neigh   | 0.092245   | 0.11781    | 0.14572    |   6.0 |  5.03
+Comm    | 1.1264     | 1.2287     | 1.2906     |   5.6 | 52.49
+Output  | 0.00045199 | 0.00051154 | 0.00060273 |   0.0 |  0.02
+Modify  | 0.0058738  | 0.0059629  | 0.0061675  |   0.2 |  0.25
+Other   |            | 0.02406    |            |       |  1.03
 
-Nlocal:    8000 ave 8014 max 7988 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Nghost:    9131 ave 9143 max 9117 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:    341233 ave 341715 max 340679 min
-Histogram: 1 0 0 0 1 0 0 1 0 1
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    531719 ave 533273 max 529395 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
 
-Total # of neighbors = 1364931
-Ave neighs/atom = 42.6541
+Total # of neighbors = 2126875
+Ave neighs/atom = 66.4648
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:02
diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.1 b/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1
similarity index 52%
rename from examples/kim/log.29Jun18.kim.lj.ubuntu.1
rename to examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1
index c1875916db..217568072c 100644
--- a/examples/kim/log.29Jun18.kim.lj.ubuntu.1
+++ b/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[30495,1],0]: A high-performance Open MPI point-to-point messaging module
+[[19074,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,53 +16,51 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00259765 secs
+  Time spent = 0.00251478 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.85482
-  ghost atom cutoff = 7.85482
-  binsize = 3.92741, bins = 23 23 23
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton on, ghost, cut 7.55482
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
+  (1) pair lj/cut, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
       bin: standard
 Setting up Verlet run ...
   Unit style    : metal
   Current step  : 0
   Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 27.14 | 27.14 | 27.14 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          200   -495.29247            0    331.94661   -978.84224 
-     100    212.65961   -547.66877            0    331.93294   -1053.7732 
-Loop time of 2.12331 on 1 procs for 100 steps with 32000 atoms
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.6218 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s
+Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s
 99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.7197     | 1.7197     | 1.7197     |   0.0 | 80.99
-Neigh   | 0.35501    | 0.35501    | 0.35501    |   0.0 | 16.72
-Comm    | 0.012289   | 0.012289   | 0.012289   |   0.0 |  0.58
-Output  | 0.00021102 | 0.00021102 | 0.00021102 |   0.0 |  0.01
-Modify  | 0.023484   | 0.023484   | 0.023484   |   0.0 |  1.11
-Other   |            | 0.01266    |            |       |  0.60
+Pair    | 2.2623     | 2.2623     | 2.2623     |   0.0 | 86.29
+Neigh   | 0.31859    | 0.31859    | 0.31859    |   0.0 | 12.15
+Comm    | 0.005914   | 0.005914   | 0.005914   |   0.0 |  0.23
+Output  | 0.00033105 | 0.00033105 | 0.00033105 |   0.0 |  0.01
+Modify  | 0.023461   | 0.023461   | 0.023461   |   0.0 |  0.89
+Other   |            | 0.01123    |            |       |  0.43
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:    19911 ave 19911 max 19911 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  2.569e+06 ave 2.569e+06 max 2.569e+06 min
+Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 2568996
-Ave neighs/atom = 80.2811
+Total # of neighbors = 2370499
+Ave neighs/atom = 74.0781
 Neighbor list builds = 3
 Dangerous builds = 0
 Total wall time: 0:00:02
diff --git a/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4 b/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4
new file mode 100644
index 0000000000..806c674efb
--- /dev/null
+++ b/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4
@@ -0,0 +1,66 @@
+--------------------------------------------------------------------------
+[[19098,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00123697 secs
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.88232 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s
+24.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3577     | 1.415      | 1.467      |   3.7 | 49.09
+Neigh   | 0.25761    | 0.28189    | 0.29894    |   3.2 |  9.78
+Comm    | 0.58287    | 0.73218    | 0.85561    |  11.5 | 25.40
+Output  | 0.00082721 | 0.0029034  | 0.0051877  |   3.1 |  0.10
+Modify  | 0.0058569  | 0.015767   | 0.033242   |   8.6 |  0.55
+Other   |            | 0.4346     |            |       | 15.08
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    630904 ave 632094 max 628209 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 2523614
+Ave neighs/atom = 78.8629
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.04Jul2018.kim.lj.ubuntu.1 b/examples/kim/log.04Jul2018.kim.lj.ubuntu.1
new file mode 100644
index 0000000000..3832bd060a
--- /dev/null
+++ b/examples/kim/log.04Jul2018.kim.lj.ubuntu.1
@@ -0,0 +1,69 @@
+--------------------------------------------------------------------------
+[[19111,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00257231 secs
+WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: half, newton off, cut 8.45
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    1270.4248 
+     100    95.179725     6718.814            0     7112.496    604.59343 
+Loop time of 3.22934 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.821      | 2.821      | 2.821      |   0.0 | 87.36
+Neigh   | 0.35198    | 0.35198    | 0.35198    |   0.0 | 10.90
+Comm    | 0.0081757  | 0.0081757  | 0.0081757  |   0.0 |  0.25
+Output  | 0.00030922 | 0.00030922 | 0.00030922 |   0.0 |  0.01
+Modify  | 0.032856   | 0.032856   | 0.032856   |   0.0 |  1.02
+Other   |            | 0.01501    |            |       |  0.46
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2370499
+Ave neighs/atom = 74.0781
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.04Jul2018.kim.lj.ubuntu.4 b/examples/kim/log.04Jul2018.kim.lj.ubuntu.4
new file mode 100644
index 0000000000..70b2f82812
--- /dev/null
+++ b/examples/kim/log.04Jul2018.kim.lj.ubuntu.4
@@ -0,0 +1,78 @@
+--------------------------------------------------------------------------
+[[19135,1],1]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00154417 secs
+WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: half, newton off, cut 8.45
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    1270.4248 
+     100    95.179725     6718.814            0     7112.496    604.59343 
+Loop time of 3.17877 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s
+24.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.0514     | 2.1009     | 2.1859     |   3.6 | 66.09
+Neigh   | 0.29304    | 0.31706    | 0.33568    |   2.7 |  9.97
+Comm    | 0.61926    | 0.72709    | 0.77083    |   7.3 | 22.87
+Output  | 0.00035457 | 0.00043741 | 0.000547   |   0.0 |  0.01
+Modify  | 0.0066107  | 0.0067653  | 0.0069097  |   0.1 |  0.21
+Other   |            | 0.02653    |            |       |  0.83
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    630904 ave 632094 max 628209 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 2523614
+Ave neighs/atom = 78.8629
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.4 b/examples/kim/log.29Jun18.kim.lj.ubuntu.4
deleted file mode 100644
index 5ef352a667..0000000000
--- a/examples/kim/log.29Jun18.kim.lj.ubuntu.4
+++ /dev/null
@@ -1,68 +0,0 @@
---------------------------------------------------------------------------
-[[30487,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.00128874 secs
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.85482
-  ghost atom cutoff = 7.85482
-  binsize = 3.92741, bins = 23 23 23
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton on, ghost, cut 7.55482
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -495.29247            0    331.94661   -978.84224 
-     100    212.65961   -547.66877            0    331.93294   -1053.7732 
-Loop time of 2.58934 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 3.337 ns/day, 7.193 hours/ns, 38.620 timesteps/s
-24.3% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.85344    | 0.94031    | 1.0212     |   7.2 | 36.31
-Neigh   | 0.40159    | 0.42603    | 0.43728    |   2.2 | 16.45
-Comm    | 1.1013     | 1.1823     | 1.2796     |   6.9 | 45.66
-Output  | 0.00041301 | 0.00056702 | 0.00081648 |   0.0 |  0.02
-Modify  | 0.0062882  | 0.0063459  | 0.0064657  |   0.1 |  0.25
-Other   |            | 0.03375    |            |       |  1.30
-
-Nlocal:    8000 ave 8014 max 7988 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Nghost:    9131 ave 9143 max 9117 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  642249 ave 643365 max 641215 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-
-Total # of neighbors = 2568996
-Ave neighs/atom = 80.2811
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index ee9bac000d..ca39b5601e 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -12,13 +12,11 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ryan S. Elliott,
-                         Valeriu Smirichinski,
-                         Ellad Tadmor
+   Contributing authors: Ryan S. Elliott (UMinn)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v1.6.0 (and newer) package
+   Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <cstring>
@@ -45,9 +43,9 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    Pair(lmp),
    settings_call_count(0),
    init_style_call_count(0),
-   kim_modelname(0),
-   lmps_map_species_to_unique(0),
-   lmps_unique_elements(0),
+   kim_modelname(NULL),
+   lmps_map_species_to_unique(NULL),
+   lmps_unique_elements(NULL),
    lmps_num_unique_elements(0),
    lmps_units(METAL),
    lengthUnit(KIM::LENGTH_UNIT::unused),
@@ -55,8 +53,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    chargeUnit(KIM::CHARGE_UNIT::unused),
    temperatureUnit(KIM::TEMPERATURE_UNIT::unused),
    timeUnit(KIM::TIME_UNIT::unused),
-   pkim(0),
-   pargs(0),
+   pkim(NULL),
+   pargs(NULL),
    kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
    kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
    kim_model_support_for_virial(KIM::SUPPORT_STATUS::notSupported),
@@ -64,15 +62,17 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
    lmps_local_tot_num_atoms(0),
    kim_global_influence_distance(0.0),
-   kim_number_of_cutoffs(0),
-   kim_cutoff_values(0),
-   neighborLists(0),
-   kim_particle_codes(0),
+   kim_number_of_neighbor_lists(0),
+   kim_cutoff_values(NULL),
+   padding_neighbor_hints(NULL),
+   half_list_hints(NULL),
+   neighborLists(NULL),
+   kim_particle_codes(NULL),
    lmps_maxalloc(0),
-   kim_particleSpecies(0),
-   kim_particleContributing(0),
-   lmps_stripped_neigh_list(0),
-   lmps_stripped_neigh_ptr(0)
+   kim_particleSpecies(NULL),
+   kim_particleContributing(NULL),
+   lmps_stripped_neigh_list(NULL),
+   lmps_stripped_neigh_ptr(NULL)
 {
    // Initialize Pair data members to appropriate values
    single_enable = 0;  // We do not provide the Single() function
@@ -101,6 +101,13 @@ PairKIM::~PairKIM()
         delete [] lmps_unique_elements[i];
    delete [] lmps_unique_elements;
 
+   if (kim_particle_codes_ok)
+   {
+      delete [] kim_particle_codes;
+      kim_particle_codes = NULL;
+      kim_particle_codes_ok = false;
+   }
+
    // clean up local memory used to support KIM interface
    memory->destroy(kim_particleSpecies);
    memory->destroy(kim_particleContributing);
@@ -281,20 +288,6 @@ void PairKIM::settings(int narg, char **arg)
     // set lmps_* bool flags
    set_lmps_flags();
 
-   // set virial handling
-   if (strcmp(arg[0],"LAMMPSvirial") == 0)
-   {
-      no_virial_fdotr_compute = 0;
-   }
-   else if (strcmp(arg[0],"KIMvirial") == 0)
-   {
-      no_virial_fdotr_compute = 1;
-   }
-   else
-   {
-      error->all(FLERR,"Unrecognized virial argument in pair_style command");
-   }
-
    // set KIM Model name
    int nmlen = strlen(arg[1]);
    if (kim_modelname != 0)
@@ -305,6 +298,26 @@ void PairKIM::settings(int narg, char **arg)
    kim_modelname = new char[nmlen+1];
    strcpy(kim_modelname, arg[1]);
 
+   // initialize KIM Model
+   kim_init();
+
+   // set virial handling
+   if (strcmp(arg[0],"KIMvirial") == 0)
+   {
+     if (kim_model_support_for_virial == KIM::SUPPORT_STATUS::notSupported)
+       no_virial_fdotr_compute = 0;
+     else
+       no_virial_fdotr_compute = 1;
+   }
+   else if (strcmp(arg[0],"LAMMPSvirial") == 0)
+   {
+      no_virial_fdotr_compute = 0;
+   }
+   else
+   {
+      error->all(FLERR,"Unrecognized virial argument in pair_style command");
+   }
+
    return;
 }
 
@@ -351,7 +364,7 @@ void PairKIM::coeff(int narg, char **arg)
 
 
    // Assume all species arguments are valid
-   // errors will be detected by kim_api_init() matching
+   // errors will be detected by below
    lmps_num_unique_elements = 0;
    for (i = 2; i < narg; i++) {
      for (j = 0; j < lmps_num_unique_elements; j++)
@@ -378,6 +391,29 @@ void PairKIM::coeff(int narg, char **arg)
 
    if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
+   // setup mapping between LAMMPS unique elements and KIM species codes
+   if (kim_particle_codes_ok)
+   {
+     delete [] kim_particle_codes;
+     kim_particle_codes = NULL;
+     kim_particle_codes_ok = false;
+   }
+   kim_particle_codes = new int[lmps_num_unique_elements];
+   kim_particle_codes_ok = true;
+   for(int i = 0; i < lmps_num_unique_elements; i++){
+      int kimerror;
+      int supported;
+      int code;
+      kimerror = pkim->GetSpeciesSupportAndCode(
+          KIM::SpeciesName(lmps_unique_elements[i]),
+          &supported,
+          &code);
+      if (supported)
+        kim_particle_codes[i] = code;
+      else
+        error->all(FLERR,"create_kim_particle_codes: symbol not found ");
+   }
+
    return;
 }
 
@@ -394,22 +430,16 @@ void PairKIM::init_style()
       error->all(FLERR,"PairKIM only works with 3D problems");
 
    int kimerror;
-   // KIM and Model initialization (only once)
-   // also sets kim_ind_* and kim_* bool flags
-   if (!kim_init_ok)
-   {
-      kim_init();
-   }
 
    // setup lmps_stripped_neigh_list for neighbors of one atom, if needed
    if (lmps_using_molecular) {
       memory->destroy(lmps_stripped_neigh_list);
       memory->create(lmps_stripped_neigh_list,
-                     kim_number_of_cutoffs*neighbor->oneatom,
+                     kim_number_of_neighbor_lists*neighbor->oneatom,
                      "pair:lmps_stripped_neigh_list");
       delete [] lmps_stripped_neigh_ptr;
-      lmps_stripped_neigh_ptr = new int*[kim_number_of_cutoffs];
-      for (int i = 0; i < kim_number_of_cutoffs; ++i)
+      lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
+      for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
       {
         lmps_stripped_neigh_ptr[0]
             = &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]);
@@ -420,14 +450,32 @@ void PairKIM::init_style()
    // make sure comm_reverse expects (at most) 9 values when newton is off
    if (!lmps_using_newton) comm_reverse_off = 9;
 
-   // request full neighbor lists
-   for (int i = 0; i < kim_number_of_cutoffs; ++i)
+   // request full neighbor lists (unless hints allow for better alternatives)
+   for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
    {
      int irequest = neighbor->request(this,instance_me);
      neighbor->requests[irequest]->id = i;
-     neighbor->requests[irequest]->half = 0;
-     neighbor->requests[irequest]->full = 1;
-     neighbor->requests[irequest]->ghost = 1;
+     if (half_list_hints[i])
+     {
+       neighbor->requests[irequest]->half = 1;
+       if (! lmps_using_newton) neighbor->requests[irequest]->newton = 2;
+       neighbor->requests[irequest]->full = 0;
+     }
+     else
+     {
+       neighbor->requests[irequest]->half = 0;
+       if (! lmps_using_newton) neighbor->requests[irequest]->newton = 0;
+       neighbor->requests[irequest]->full = 1;
+     }
+     if (padding_neighbor_hints[i])
+     {
+       neighbor->requests[irequest]->ghost = 0;
+     }
+     else
+     {
+       neighbor->requests[irequest]->ghost = 1;
+
+     }
      neighbor->requests[irequest]->cut = 1;
      neighbor->requests[irequest]->cutoff
          = kim_cutoff_values[i] + neighbor->skin;
@@ -604,7 +652,8 @@ double PairKIM::memory_usage()
 ------------------------------------------------------------------------- */
 
 int PairKIM::get_neigh(void const * const dataObject,
-                       int const numberOfCutoffs, double const * const cutoffs,
+                       int const numberOfNeighborLists,
+                       double const * const cutoffs,
                        int const neighborListIndex, int const particleNumber,
                        int * const numberOfNeighbors,
                        int const ** const neighborsOfParticle)
@@ -612,8 +661,9 @@ int PairKIM::get_neigh(void const * const dataObject,
    PairKIM const * const Model
        = reinterpret_cast<PairKIM const * const>(dataObject);
 
-   if (numberOfCutoffs != Model->kim_number_of_cutoffs) return true;
-   for (int i = 0; i < numberOfCutoffs; ++i)
+   if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists)
+     return true;
+   for (int i = 0; i < numberOfNeighborLists; ++i)
    {
      if (Model->kim_cutoff_values[i] < cutoffs[i]) return true;
    }
@@ -666,13 +716,6 @@ void PairKIM::kim_free()
    }
    kim_init_ok = false;
 
-   if (kim_particle_codes_ok)
-   {
-      delete [] kim_particle_codes;
-      kim_particle_codes = 0;
-      kim_particle_codes_ok = false;
-   }
-
    return;
 }
 
@@ -713,32 +756,17 @@ void PairKIM::kim_init()
    // determine KIM Model capabilities (used in this function below)
    set_kim_model_has_flags();
 
-   // setup mapping between LAMMPS unique elements and KIM species codes
-   kim_particle_codes = new int[lmps_num_unique_elements];
-   kim_particle_codes_ok = true;
-   for(int i = 0; i < lmps_num_unique_elements; i++){
-      int kimerror;
-      int supported;
-      int code;
-      kimerror = pkim->GetSpeciesSupportAndCode(
-          KIM::SpeciesName(lmps_unique_elements[i]),
-          &supported,
-          &code);
-      if (supported)
-        kim_particle_codes[i] = code;
-      else
-        error->all(FLERR,"create_kim_particle_codes: symbol not found ");
-   }
-
    pkim->GetInfluenceDistance(&kim_global_influence_distance);
-   pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
-                                       &kim_cutoff_values);
+   pkim->GetNeighborListPointers(&kim_number_of_neighbor_lists,
+                                 &kim_cutoff_values,
+                                 &padding_neighbor_hints,
+                                 &half_list_hints);
    if (neighborLists)
    {
      delete [] neighborLists;
      neighborLists = 0;
    }
-   neighborLists = new NeighList*[kim_number_of_cutoffs];
+   neighborLists = new NeighList*[kim_number_of_neighbor_lists];
 
    kimerror = pargs->SetArgumentPointer(
        KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
@@ -932,7 +960,7 @@ void PairKIM::set_kim_model_has_flags()
     int kimerror = GetComputeArgumentName(i, &computeArgumentName);
     KIM::SupportStatus supportStatus;
     kimerror = pargs->GetArgumentSupportStatus(computeArgumentName,
-                                            &supportStatus);
+                                               &supportStatus);
 
     if (computeArgumentName == partialEnergy)
       kim_model_support_for_energy = supportStatus;
@@ -958,12 +986,10 @@ void PairKIM::set_kim_model_has_flags()
     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
                    "Forces will be zero");
 
-  if ((no_virial_fdotr_compute == 1) &&
-      (kim_model_support_for_virial == notSupported))
+  if (kim_model_support_for_virial == notSupported)
   {
     error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
-                   "pair_kim now using `LAMMPSvirial' option.");
-    no_virial_fdotr_compute = 0;
+                   "pair_kim will always use `LAMMPSvirial' option.");
   }
 
   if (kim_model_support_for_particleEnergy == notSupported)
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index a236a3f87a..8929fd2b75 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -12,13 +12,11 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ryan S. Elliott,
-                         Valeriu Smirichinski,
-                         Ellad Tadmor (U Minn)
+   Contributing authors: Ryan S. Elliott (UMinn)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v1.6.0 (and newer) package
+   Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
@@ -100,8 +98,10 @@ namespace LAMMPS_NS {
       bool kim_init_ok;
       int lmps_local_tot_num_atoms;
       double kim_global_influence_distance;  // KIM Model cutoff value
-      int kim_number_of_cutoffs;
+      int kim_number_of_neighbor_lists;
       double const * kim_cutoff_values;
+      int const * padding_neighbor_hints;
+      int const * half_list_hints;
       class NeighList ** neighborLists;
 
       // values set in init_style()

From 90a9b7ccd12c1a54daa29f1383cc23a32c8c910b Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 10:29:45 -0700
Subject: [PATCH 018/405] Remove pair_kim support for partialVirial - do it
 w/fdotr

---
 src/KIM/pair_kim.cpp | 100 ++++++++++++-------------------------------
 src/KIM/pair_kim.h   |   2 +-
 2 files changed, 28 insertions(+), 74 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index ca39b5601e..404e4f9cf0 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -57,7 +57,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    pargs(NULL),
    kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
    kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
-   kim_model_support_for_virial(KIM::SUPPORT_STATUS::notSupported),
    kim_model_support_for_particleEnergy(KIM::SUPPORT_STATUS::notSupported),
    kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
    lmps_local_tot_num_atoms(0),
@@ -78,6 +77,9 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    single_enable = 0;  // We do not provide the Single() function
    restartinfo = 0;    // We do not write any restart info
    one_coeff = 1;      // We only allow one coeff * * call
+   // set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with
+   // vflag_global
+   no_virial_fdotr_compute = 1;
 
    // BEGIN: initial values that determine the KIM state
    // (used by kim_free(), etc.)
@@ -197,25 +199,21 @@ void PairKIM::compute(int eflag , int vflag)
    kimerror = pkim->Compute(pargs);
    if (kimerror) error->all(FLERR,"KIM Compute returned error");
 
-   // assemble force and particleVirial if needed
-   if (!lmps_using_newton) comm->reverse_comm_pair(this);
-
-   if ((no_virial_fdotr_compute == 1) && (vflag_global))
-   {  // flip sign and order of virial if KIM is computing it
-      for (int i = 0; i < 3; ++i) virial[i] = -1.0*virial[i];
-      double tmp = virial[3];
-      virial[3] = -virial[5];
-      virial[4] = -virial[4];
-      virial[5] = -tmp;
-   }
-   else
-   {  // compute virial via LAMMPS fdotr mechanism
-      if (vflag_fdotr) virial_fdotr_compute();
+   // compute virial before reverse comm!
+   if (vflag_global)
+   {
+     virial_fdotr_compute();
    }
 
-   if ((kim_model_support_for_particleVirial !=
-        KIM::SUPPORT_STATUS::notSupported) &&
-       (vflag_atom))
+   // if newton is off, perform reverse comm
+   if (!lmps_using_newton)
+   {
+     comm->reverse_comm_pair(this);
+   }
+
+   if ((vflag_atom) &&
+       (kim_model_support_for_particleVirial !=
+        KIM::SUPPORT_STATUS::notSupported))
    {  // flip sign and order of virial if KIM is computing it
       double tmp;
       for (int i = 0; i < nall; ++i)
@@ -266,9 +264,8 @@ void PairKIM::settings(int narg, char **arg)
    ++settings_call_count;
    init_style_call_count = 0;
 
-   if (narg != 2) error->all(FLERR,"Illegal pair_style command");
-   // arg[0] is the virial handling option: "LAMMPSvirial" or "KIMvirial"
-   // arg[1] is the KIM Model name
+   if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+   // arg[0] is the KIM Model name
 
    lmps_using_molecular = (atom->molecular > 0);
 
@@ -289,35 +286,18 @@ void PairKIM::settings(int narg, char **arg)
    set_lmps_flags();
 
    // set KIM Model name
-   int nmlen = strlen(arg[1]);
+   int nmlen = strlen(arg[0]);
    if (kim_modelname != 0)
    {
       delete [] kim_modelname;
       kim_modelname = 0;
    }
    kim_modelname = new char[nmlen+1];
-   strcpy(kim_modelname, arg[1]);
+   strcpy(kim_modelname, arg[0]);
 
    // initialize KIM Model
    kim_init();
 
-   // set virial handling
-   if (strcmp(arg[0],"KIMvirial") == 0)
-   {
-     if (kim_model_support_for_virial == KIM::SUPPORT_STATUS::notSupported)
-       no_virial_fdotr_compute = 0;
-     else
-       no_virial_fdotr_compute = 1;
-   }
-   else if (strcmp(arg[0],"LAMMPSvirial") == 0)
-   {
-      no_virial_fdotr_compute = 0;
-   }
-   else
-   {
-      error->all(FLERR,"Unrecognized virial argument in pair_style command");
-   }
-
    return;
 }
 
@@ -458,13 +438,11 @@ void PairKIM::init_style()
      if (half_list_hints[i])
      {
        neighbor->requests[irequest]->half = 1;
-       if (! lmps_using_newton) neighbor->requests[irequest]->newton = 2;
        neighbor->requests[irequest]->full = 0;
      }
      else
      {
        neighbor->requests[irequest]->half = 0;
-       if (! lmps_using_newton) neighbor->requests[irequest]->newton = 0;
        neighbor->requests[irequest]->full = 1;
      }
      if (padding_neighbor_hints[i])
@@ -476,6 +454,9 @@ void PairKIM::init_style()
        neighbor->requests[irequest]->ghost = 1;
 
      }
+     // always want all owned/ghost pairs
+     neighbor->requests[irequest]->newton = 2;
+     // set cutoff
      neighbor->requests[irequest]->cut = 1;
      neighbor->requests[irequest]->cutoff
          = kim_cutoff_values[i] + neighbor->skin;
@@ -737,7 +718,6 @@ void PairKIM::kim_init()
      error->all(FLERR,"KIM ModelCreate failed");
    else {
      if (!requestedUnitsAccepted) {
-       // @@@ error for now.  Fix as needed
        error->all(FLERR,"KIM Model did not accept the requested unit system");
      }
 
@@ -857,27 +837,6 @@ void PairKIM::set_argument_pointers()
                                                      &(vatom[0][0]));
   }
 
-  // Set KIM pointer appropriately for virial
-
-  if (kim_model_support_for_virial == required)
-  {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
-                                                     &(virial[0]));
-  }
-  else if ((kim_model_support_for_virial == optional) &&
-           (no_virial_fdotr_compute == 1) &&
-           (vflag_global))
-  {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
-                                                     &(virial[0]));
-  }
-  else if (kim_model_support_for_virial == optional)
-  {
-    kimerror = kimerror || pargs->SetArgumentPointer(
-        partialVirial,
-        reinterpret_cast<double * const>(NULL));
-  }
-
   if (kimerror)
   {
     error->all(FLERR,"Unable to set KIM argument pointers");
@@ -966,15 +925,16 @@ void PairKIM::set_kim_model_has_flags()
       kim_model_support_for_energy = supportStatus;
     else if (computeArgumentName == partialForces)
       kim_model_support_for_forces = supportStatus;
-    else if (computeArgumentName == partialVirial)
-      kim_model_support_for_virial = supportStatus;
     else if (computeArgumentName == partialParticleEnergy)
       kim_model_support_for_particleEnergy = supportStatus;
     else if (computeArgumentName == partialParticleVirial)
       kim_model_support_for_particleVirial = supportStatus;
     else if (supportStatus == required)
     {
-      error->all(FLERR,"KIM Model requires unsupported compute argument");
+      std::stringstream msg;
+      msg << "KIM Model requires unsupported compute argument: "
+          << computeArgumentName.String();
+      error->all(FLERR, msg.str().c_str());
     }
   }
 
@@ -986,12 +946,6 @@ void PairKIM::set_kim_model_has_flags()
     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
                    "Forces will be zero");
 
-  if (kim_model_support_for_virial == notSupported)
-  {
-    error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
-                   "pair_kim will always use `LAMMPSvirial' option.");
-  }
-
   if (kim_model_support_for_particleEnergy == notSupported)
     error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
                    "energy per atom will be zero");
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 8929fd2b75..afba20651d 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -32,6 +32,7 @@ PairStyle(kim,PairKIM)
 class KIM_API_model;
 #include "pair.h"
 #include "KIM_SimulatorHeaders.hpp"
+#include <sstream>
 
 
 namespace LAMMPS_NS {
@@ -90,7 +91,6 @@ namespace LAMMPS_NS {
       // values set in set_kim_model_has_flags(), called by kim_init()
       KIM::SupportStatus kim_model_support_for_energy;
       KIM::SupportStatus kim_model_support_for_forces;
-      KIM::SupportStatus kim_model_support_for_virial;
       KIM::SupportStatus kim_model_support_for_particleEnergy;
       KIM::SupportStatus kim_model_support_for_particleVirial;
 

From fcec1498e31bb98313ae10d4afa8802ad72d82fd Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 10:34:07 -0700
Subject: [PATCH 019/405] update input example scripts for pair_kim

---
 ...in.kim.lj.lmp => in.kim.lj.lmp.newton-off} |  2 +-
 examples/kim/in.kim.lj.lmp.newton-on          |  2 +-
 .../kim/{in.kim.lj => in.kim.lj.newton-off}   |  2 +-
 examples/kim/in.kim.lj.newton-on              | 41 +++++++++++++++++++
 4 files changed, 44 insertions(+), 3 deletions(-)
 rename examples/kim/{in.kim.lj.lmp => in.kim.lj.lmp.newton-off} (92%)
 rename examples/kim/{in.kim.lj => in.kim.lj.newton-off} (94%)
 create mode 100644 examples/kim/in.kim.lj.newton-on

diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp.newton-off
similarity index 92%
rename from examples/kim/in.kim.lj.lmp
rename to examples/kim/in.kim.lj.lmp.newton-off
index a10e3e2e90..197755294a 100644
--- a/examples/kim/in.kim.lj.lmp
+++ b/examples/kim/in.kim.lj.lmp.newton-off
@@ -20,7 +20,7 @@ create_atoms	1 box
 pair_style	lj/cut 8.1500
 pair_coeff	1 1 0.0104 3.4000
 
-#pair_style      kim KIMvirial LennardJones_Ar
+#pair_style      kim LennardJones_Ar
 #pair_coeff      * * Ar
 
 mass		1 39.95
diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.kim.lj.lmp.newton-on
index d17bc14984..f9f79e2bb2 100644
--- a/examples/kim/in.kim.lj.lmp.newton-on
+++ b/examples/kim/in.kim.lj.lmp.newton-on
@@ -20,7 +20,7 @@ create_atoms	1 box
 pair_style	lj/cut 8.1500
 pair_coeff	1 1 0.0104 3.4000
 
-#pair_style      kim KIMvirial LennardJones_Ar
+#pair_style      kim LennardJones_Ar
 #pair_coeff      * * Ar
 
 mass		1 39.95
diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj.newton-off
similarity index 94%
rename from examples/kim/in.kim.lj
rename to examples/kim/in.kim.lj.newton-off
index a17ec982da..82cf5ba602 100644
--- a/examples/kim/in.kim.lj
+++ b/examples/kim/in.kim.lj.newton-off
@@ -26,7 +26,7 @@ create_atoms	1 box
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
-pair_style      kim KIMvirial LennardJones_Ar
+pair_style      kim LennardJones_Ar
 pair_coeff      * * Ar
 
 mass		1 39.95
diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim.lj.newton-on
new file mode 100644
index 0000000000..3a95f1dbb0
--- /dev/null
+++ b/examples/kim/in.kim.lj.newton-on
@@ -0,0 +1,41 @@
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+
+units		metal
+atom_style	atomic
+newton          on
+
+lattice		fcc 4.4300
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+
+#pair_style	lj/cut 8.1500
+#pair_coeff	1 1 0.0104 3.4000
+
+pair_style      kim LennardJones_Ar
+pair_coeff      * * Ar
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100

From af42251142914046b1b2d2f5bb4983704d3ee648 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 13:42:26 -0700
Subject: [PATCH 020/405] Update doc/src/pair_kim.txt

---
 doc/src/pair_kim.txt | 12 +++---------
 1 file changed, 3 insertions(+), 9 deletions(-)

diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 4599779ca8..a53de79abf 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -10,14 +10,13 @@ pair_style kim command :h3
 
 [Syntax:]
 
-pair_style kim virialmode model :pre
+pair_style kim model :pre
 
-virialmode = KIMvirial or LAMMPSvirial
 model = name of KIM model (potential)
 
 [Examples:]
 
-pair_style kim KIMvirial ex_model_Ar_P_LJ
+pair_style kim ex_model_Ar_P_LJ
 pair_coeff * * Ar Ar :pre
 
 [Description:]
@@ -55,11 +54,6 @@ on how to build LAMMSPS with the kim-api and how to install the example models.
 
 :line
 
-The argument {virialmode} determines how the global virial is
-calculated.  If {KIMvirial} is specified, the KIM model performs the
-global virial calculation (if it knows how).  If {LAMMPSvirial} is
-specified, LAMMPS computes the global virial using its fdotr mechanism.
-
 The argument {model} is the name of the KIM model for a specific
 potential as KIM defines it.  In principle, LAMMPS can invoke any KIM
 model.  You should get an error or warning message from either LAMMPS
@@ -121,7 +115,7 @@ LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info.
 
 This current version of pair_style kim is compatible with the
-kim-api package version 2.0.0-beta.0 and higher.
+kim-api package version 2.0.0-beta.1 and higher.
 
 [Related commands:]
 

From 81e33f5f7893bd0ab799fb92a8f12a81f38bc8aa Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 14:25:35 -0700
Subject: [PATCH 021/405] Minor fixes & Error message updates in pair_kim.h

---
 src/KIM/pair_kim.cpp | 13 +++++---
 src/KIM/pair_kim.h   | 79 ++++++++++++++++++++++++--------------------
 2 files changed, 52 insertions(+), 40 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 404e4f9cf0..88f576bad2 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -193,7 +193,7 @@ void PairKIM::compute(int eflag , int vflag)
    set_argument_pointers();
 
    // set number of particles
-   lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
+   lmps_local_tot_num_atoms = (int) nall;
 
    // compute via KIM model
    kimerror = pkim->Compute(pargs);
@@ -391,7 +391,12 @@ void PairKIM::coeff(int narg, char **arg)
       if (supported)
         kim_particle_codes[i] = code;
       else
-        error->all(FLERR,"create_kim_particle_codes: symbol not found ");
+      {
+        std::stringstream msg;
+        msg << "create_kim_particle_codes: symbol not found: "
+            << lmps_unique_elements[i];
+        error->all(FLERR, msg.str().c_str());
+      }
    }
 
    return;
@@ -421,7 +426,7 @@ void PairKIM::init_style()
       lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
       for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
       {
-        lmps_stripped_neigh_ptr[0]
+        lmps_stripped_neigh_ptr[i]
             = &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]);
       }
 
@@ -855,7 +860,7 @@ void PairKIM::set_lmps_flags()
    // determine if running with pair hybrid
    if (force->pair_match("hybrid",0))
    {
-     error->all(FLERR,"pair_kim does not support hybrid.");
+     error->all(FLERR,"pair_kim does not support hybrid");
    }
 
    // determine unit system and set lmps_units flag
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index afba20651d..bdebfbcad0 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -137,81 +137,88 @@ namespace LAMMPS_NS {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
+E: Unable to set KIM particle species codes and/or contributing
 
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
+A low-level kim-api error has occurred.
 
-E: Unrecognized virial argument in pair_style command
+E: KIM Compute returned error
 
-Only two options are supported: LAMMPSvirial and KIMvirial
+The KIM model was unable, for some reason, to complete the computation.
+
+E: Illegal pair_style command
+
+Self-explanatory.
 
 E: Incorrect args for pair coefficients
 
-Self-explanatory.  Check the input script or data file.
+Self-explanatory.
 
-E: Invalid args for non-hybrid pair coefficients
+E: create_kim_particle_codes: symbol not found: XX
 
-"NULL" is only supported in pair_coeff calls when using pair hybrid
+The KIM model specified does not support the atomic species symbol
 
 E: PairKIM only works with 3D problems
 
-This is a current limitation.
+Self-explanatory.
 
 E: All pair coeffs are not set
 
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
+Self-explanatory.
 
-E: KIM neighbor iterator exceeded range
+E: Unable to destroy Compute Arguments Object
 
-This should not happen.  It likely indicates a bug
-in the KIM implementation of the interatomic potential
-where it is requesting neighbors incorrectly.
+A low-level kim-api error has occurred.
 
-E: LAMMPS unit_style lj not supported by KIM models
+E: KIM ModelCreate failed
 
-Self-explanatory. Check the input script or data file.
+The kim-api was not able to create a model object for the specified model.
 
-E: Unknown unit_style
+E: KIM Model did not accept the requested unit system
 
-Self-explanatory. Check the input script or data file.
+The KIM Model does not support the specified LAMMPS unit system
 
-W: KIM Model does not provide `energy'; Potential energy will be zero
+E: KIM ComputeArgumentsCreate failed
+
+A low-level kim-api error has occurred.
+
+E: Unable to register KIM pointers
+
+A low-level kim-api error has occurred.
+
+E: Unable to set KIM argument pointers
+
+A low-level kim-api error has occurred.
+
+E: pair_kim does not support hybrid
 
 Self-explanatory.
 
-W: KIM Model does not provide `forces'; Forces will be zero
+E: LAMMPS unit_style lj not suppored by KIM models
 
 Self-explanatory.
 
-W: KIM Model does not provide `particleEnergy'; energy per atom will be zero
+E: KIM Model requires unsupported compute argument: XXX
+
+A low-level kim-api error has occurred.
+
+W: KIM Model does not provide `partialEnergy'; Potential energy will be zero
 
 Self-explanatory.
 
-W: KIM Model does not provide `particleVirial'; virial per atom will be zero
-
-
-
-E: Test_descriptor_string already allocated
-
-This is an internal error.  Contact the developers.
-
-U: KIM Model does not provide 'energy'; Potential energy will be zero
+W: KIM Model does not provide `partialForce'; Forces will be zero
 
 Self-explanatory.
 
-U: KIM Model does not provide 'forces'; Forces will be zero
+W: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero
 
 Self-explanatory.
 
-U: KIM Model does not provide 'particleEnergy'; energy per atom will be zero
+W: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero
 
 Self-explanatory.
 
-U: KIM Model does not provide 'particleVirial'; virial per atom will be zero
+E: KIM Model requires unsupported compute callback
 
-Self-explanatory.
+A low-level kim-api error has occurred.
 
 */

From 3e734186016e9ecc8f1ec1a2235fe0ffda904bd1 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 14:57:02 -0700
Subject: [PATCH 022/405] Updated example/kim log files

---
 ....11Jul2018.kim.lj.lmp.newton-off.ubuntu.1} | 22 +++---
 ....11Jul2018.kim.lj.lmp.newton-off.ubuntu.4} | 22 +++---
 ...g.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1} | 22 +++---
 ...g.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4} | 22 +++---
 ... log.11Jul2018.kim.lj.newton-off.ubuntu.1} | 33 ++++-----
 ... log.11Jul2018.kim.lj.newton-off.ubuntu.4} | 46 ++++++------
 .../log.11Jul2018.kim.lj.newton-on.ubuntu.1   | 68 +++++++++++++++++
 .../log.11Jul2018.kim.lj.newton-on.ubuntu.4   | 74 +++++++++++++++++++
 8 files changed, 223 insertions(+), 86 deletions(-)
 rename examples/kim/{log.04Jul2018.kim.lj.lmp.ubuntu.1 => log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1} (74%)
 rename examples/kim/{log.04Jul2018.kim.lj.lmp.ubuntu.4 => log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4} (74%)
 rename examples/kim/{log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1 => log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1} (74%)
 rename examples/kim/{log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4 => log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4} (74%)
 rename examples/kim/{log.04Jul2018.kim.lj.ubuntu.1 => log.11Jul2018.kim.lj.newton-off.ubuntu.1} (68%)
 rename examples/kim/{log.04Jul2018.kim.lj.ubuntu.4 => log.11Jul2018.kim.lj.newton-off.ubuntu.4} (60%)
 create mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
 create mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4

diff --git a/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
similarity index 74%
rename from examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1
rename to examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
index 217568072c..bf5864cb08 100644
--- a/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1
+++ b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19074,1],0]: A high-performance Open MPI point-to-point messaging module
+[[6124,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00251478 secs
+  Time spent = 0.00263722 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.6218 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.2623     | 2.2623     | 2.2623     |   0.0 | 86.29
-Neigh   | 0.31859    | 0.31859    | 0.31859    |   0.0 | 12.15
-Comm    | 0.005914   | 0.005914   | 0.005914   |   0.0 |  0.23
-Output  | 0.00033105 | 0.00033105 | 0.00033105 |   0.0 |  0.01
-Modify  | 0.023461   | 0.023461   | 0.023461   |   0.0 |  0.89
-Other   |            | 0.01123    |            |       |  0.43
+Pair    | 2.2753     | 2.2753     | 2.2753     |   0.0 | 87.54
+Neigh   | 0.28456    | 0.28456    | 0.28456    |   0.0 | 10.95
+Comm    | 0.0055908  | 0.0055908  | 0.0055908  |   0.0 |  0.22
+Output  | 0.00034594 | 0.00034594 | 0.00034594 |   0.0 |  0.01
+Modify  | 0.023011   | 0.023011   | 0.023011   |   0.0 |  0.89
+Other   |            | 0.01037    |            |       |  0.40
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
similarity index 74%
rename from examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4
rename to examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
index 806c674efb..7f51d447fd 100644
--- a/examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4
+++ b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19098,1],0]: A high-performance Open MPI point-to-point messaging module
+[[6116,1],1]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00123697 secs
+  Time spent = 0.00125703 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.88232 on 4 procs for 100 steps with 32000 atoms
+Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s
-24.6% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s
+24.4% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.3577     | 1.415      | 1.467      |   3.7 | 49.09
-Neigh   | 0.25761    | 0.28189    | 0.29894    |   3.2 |  9.78
-Comm    | 0.58287    | 0.73218    | 0.85561    |  11.5 | 25.40
-Output  | 0.00082721 | 0.0029034  | 0.0051877  |   3.1 |  0.10
-Modify  | 0.0058569  | 0.015767   | 0.033242   |   8.6 |  0.55
-Other   |            | 0.4346     |            |       | 15.08
+Pair    | 1.3704     | 1.4012     | 1.439      |   2.3 | 46.72
+Neigh   | 0.252      | 0.27028    | 0.28236    |   2.2 |  9.01
+Comm    | 0.66355    | 0.73942    | 0.82223    |   6.5 | 24.66
+Output  | 0.0037821  | 0.0090774  | 0.016142   |   5.1 |  0.30
+Modify  | 0.0058855  | 0.019317   | 0.044855   |  11.4 |  0.64
+Other   |            | 0.5597     |            |       | 18.66
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
similarity index 74%
rename from examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1
rename to examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
index 70eae36a48..7be22a7f60 100644
--- a/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1
+++ b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19053,1],0]: A high-performance Open MPI point-to-point messaging module
+[[5635,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00270113 secs
+  Time spent = 0.00226572 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.18554 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.0006     | 2.0006     | 2.0006     |   0.0 | 91.54
-Neigh   | 0.13933    | 0.13933    | 0.13933    |   0.0 |  6.38
-Comm    | 0.011122   | 0.011122   | 0.011122   |   0.0 |  0.51
-Output  | 0.00020978 | 0.00020978 | 0.00020978 |   0.0 |  0.01
-Modify  | 0.022358   | 0.022358   | 0.022358   |   0.0 |  1.02
-Other   |            | 0.01188    |            |       |  0.54
+Pair    | 2.0589     | 2.0589     | 2.0589     |   0.0 | 90.99
+Neigh   | 0.15362    | 0.15362    | 0.15362    |   0.0 |  6.79
+Comm    | 0.012277   | 0.012277   | 0.012277   |   0.0 |  0.54
+Output  | 0.0003387  | 0.0003387  | 0.0003387  |   0.0 |  0.01
+Modify  | 0.02416    | 0.02416    | 0.02416    |   0.0 |  1.07
+Other   |            | 0.01346    |            |       |  0.59
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
similarity index 74%
rename from examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4
rename to examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
index e7157c11b8..d910afbbc2 100644
--- a/examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4
+++ b/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19045,1],0]: A high-performance Open MPI point-to-point messaging module
+[[5659,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00117056 secs
+  Time spent = 0.00213171 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.34104 on 4 procs for 100 steps with 32000 atoms
+Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s
-24.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s
+24.2% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.91499    | 0.96396    | 1.0567     |   5.6 | 41.18
-Neigh   | 0.092245   | 0.11781    | 0.14572    |   6.0 |  5.03
-Comm    | 1.1264     | 1.2287     | 1.2906     |   5.6 | 52.49
-Output  | 0.00045199 | 0.00051154 | 0.00060273 |   0.0 |  0.02
-Modify  | 0.0058738  | 0.0059629  | 0.0061675  |   0.2 |  0.25
-Other   |            | 0.02406    |            |       |  1.03
+Pair    | 0.98717    | 1.0434     | 1.1582     |   6.6 | 42.65
+Neigh   | 0.10195    | 0.12588    | 0.15258    |   5.2 |  5.15
+Comm    | 1.1525     | 1.2449     | 1.3061     |   5.1 | 50.89
+Output  | 0.0005828  | 0.00075188 | 0.00087256 |   0.0 |  0.03
+Modify  | 0.0057955  | 0.0059132  | 0.006044   |   0.1 |  0.24
+Other   |            | 0.02542    |            |       |  1.04
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.04Jul2018.kim.lj.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
similarity index 68%
rename from examples/kim/log.04Jul2018.kim.lj.ubuntu.1
rename to examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
index 3832bd060a..c8c1919de5 100644
--- a/examples/kim/log.04Jul2018.kim.lj.ubuntu.1
+++ b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19111,1],0]: A high-performance Open MPI point-to-point messaging module
+[[5713,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,10 +16,9 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00257231 secs
-WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+  Time spent = 0.00256546 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -38,22 +37,22 @@ Setting up Verlet run ...
   Time step     : 0.001
 Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    1270.4248 
-     100    95.179725     6718.814            0     7112.496    604.59343 
-Loop time of 3.22934 on 1 procs for 100 steps with 32000 atoms
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.821      | 2.821      | 2.821      |   0.0 | 87.36
-Neigh   | 0.35198    | 0.35198    | 0.35198    |   0.0 | 10.90
-Comm    | 0.0081757  | 0.0081757  | 0.0081757  |   0.0 |  0.25
-Output  | 0.00030922 | 0.00030922 | 0.00030922 |   0.0 |  0.01
-Modify  | 0.032856   | 0.032856   | 0.032856   |   0.0 |  1.02
-Other   |            | 0.01501    |            |       |  0.46
+Pair    | 2.3655     | 2.3655     | 2.3655     |   0.0 | 87.77
+Neigh   | 0.28659    | 0.28659    | 0.28659    |   0.0 | 10.63
+Comm    | 0.0061924  | 0.0061924  | 0.0061924  |   0.0 |  0.23
+Output  | 0.00034901 | 0.00034901 | 0.00034901 |   0.0 |  0.01
+Modify  | 0.025061   | 0.025061   | 0.025061   |   0.0 |  0.93
+Other   |            | 0.01157    |            |       |  0.43
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -66,4 +65,4 @@ Total # of neighbors = 2370499
 Ave neighs/atom = 74.0781
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff --git a/examples/kim/log.04Jul2018.kim.lj.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
similarity index 60%
rename from examples/kim/log.04Jul2018.kim.lj.ubuntu.4
rename to examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
index 70b2f82812..c8d5faeb20 100644
--- a/examples/kim/log.04Jul2018.kim.lj.ubuntu.4
+++ b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-[[19135,1],1]: A high-performance Open MPI point-to-point messaging module
+[[5673,1],0]: A high-performance Open MPI point-to-point messaging module
 was unable to find any relevant network interfaces:
 
 Module: OpenFabrics (openib)
@@ -16,19 +16,15 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00154417 secs
-WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
-WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
-WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
-WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
+  Time spent = 0.00215514 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -47,22 +43,22 @@ Setting up Verlet run ...
   Time step     : 0.001
 Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    1270.4248 
-     100    95.179725     6718.814            0     7112.496    604.59343 
-Loop time of 3.17877 on 4 procs for 100 steps with 32000 atoms
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 3.06157 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s
-24.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.822 ns/day, 8.504 hours/ns, 32.663 timesteps/s
+24.4% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.0514     | 2.1009     | 2.1859     |   3.6 | 66.09
-Neigh   | 0.29304    | 0.31706    | 0.33568    |   2.7 |  9.97
-Comm    | 0.61926    | 0.72709    | 0.77083    |   7.3 | 22.87
-Output  | 0.00035457 | 0.00043741 | 0.000547   |   0.0 |  0.01
-Modify  | 0.0066107  | 0.0067653  | 0.0069097  |   0.1 |  0.21
-Other   |            | 0.02653    |            |       |  0.83
+Pair    | 1.9964     | 2.0369     | 2.084      |   2.5 | 66.53
+Neigh   | 0.25048    | 0.27467    | 0.29605    |   3.1 |  8.97
+Comm    | 0.66611    | 0.71603    | 0.74496    |   3.6 | 23.39
+Output  | 0.00048383 | 0.00070085 | 0.00098836 |   0.0 |  0.02
+Modify  | 0.0064885  | 0.0065907  | 0.006806   |   0.2 |  0.22
+Other   |            | 0.02664    |            |       |  0.87
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
new file mode 100644
index 0000000000..21af1a6299
--- /dev/null
+++ b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
@@ -0,0 +1,68 @@
+--------------------------------------------------------------------------
+[[5690,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00258302 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: half, newton off, cut 8.45
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 20.87 | 20.87 | 20.87 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.7052 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3715     | 2.3715     | 2.3715     |   0.0 | 87.67
+Neigh   | 0.28386    | 0.28386    | 0.28386    |   0.0 | 10.49
+Comm    | 0.012808   | 0.012808   | 0.012808   |   0.0 |  0.47
+Output  | 0.00033716 | 0.00033716 | 0.00033716 |   0.0 |  0.01
+Modify  | 0.02349    | 0.02349    | 0.02349    |   0.0 |  0.87
+Other   |            | 0.01317    |            |       |  0.49
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2370499
+Ave neighs/atom = 74.0781
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4
new file mode 100644
index 0000000000..1214436d4d
--- /dev/null
+++ b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4
@@ -0,0 +1,74 @@
+--------------------------------------------------------------------------
+[[5682,1],0]: A high-performance Open MPI point-to-point messaging module
+was unable to find any relevant network interfaces:
+
+Module: OpenFabrics (openib)
+  Host: ubuntu-artful
+
+Another transport will be used instead, although this may result in
+lower performance.
+
+NOTE: You can disable this warning by setting the MCA parameter
+btl_base_warn_component_unused to 0.
+--------------------------------------------------------------------------
+LAMMPS (22 Jun 2018)
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00322684 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: half, newton off, cut 8.45
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 8.263 | 8.263 | 8.263 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 3.1366 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s
+23.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3641     | 1.4213     | 1.4783     |   3.5 | 45.31
+Neigh   | 0.25408    | 0.27714    | 0.29697    |   3.2 |  8.84
+Comm    | 1.3588     | 1.4045     | 1.4806     |   4.0 | 44.78
+Output  | 0.00055232 | 0.00072915 | 0.00087484 |   0.0 |  0.02
+Modify  | 0.0061178  | 0.0062019  | 0.0062811  |   0.1 |  0.20
+Other   |            | 0.02673    |            |       |  0.85
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    630904 ave 632094 max 628209 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 2523614
+Ave neighs/atom = 78.8629
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03

From 67e6afaab2b75f5a39c34edb7221d4a4672c69e4 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 11 Jul 2018 15:04:34 -0700
Subject: [PATCH 023/405] Update to KIM kim-api-v2.0.0-beta.1

---
 cmake/CMakeLists.txt | 4 ++--
 lib/kim/Install.py   | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 4672b4a3db..be5bc74f1c 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -407,8 +407,8 @@ if(PKG_KIM)
   if(DOWNLOAD_KIM)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://github.com/openkim/kim-api/archive/v2.0.0-beta.0.tar.gz
-      URL_MD5 2c099fe2603fda9a6904fc50d626f71b
+      URL https://github.com/openkim/kim-api/archive/v2.0.0-beta.1.tar.gz
+      URL_MD5 633e331cc7942c1f0462da71f41f94be
       BUILD_IN_SOURCE 1
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
       )
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index f9eb1c5eed..da0dcd2789 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version  -a kim-name
 specify one or more options, order does not matter
 
   -v = version of KIM API library to use
-       default = kim-api-v2.0.0-beta.0 (current as of June 2018)
+       default = kim-api-v2.0.0-beta.1 (current as of July 2018)
   -b = download and build base KIM API library with example Models
        this will delete any previous installation in the current folder
   -n = do NOT download and build base KIM API library.
@@ -109,7 +109,7 @@ nargs = len(args)
 if nargs == 0: error()
 
 thisdir = os.environ['PWD']
-version = "kim-api-v2.0.0-beta.0"
+version = "kim-api-v2.0.0-beta.1"
 
 buildflag = False
 everythingflag = False

From e37e9cfa2f0b1dff19e5114cb2a2f2b992be83a0 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 16 Jul 2018 19:46:00 -0500
Subject: [PATCH 024/405] Add virtual set_contributing() to pair_kim

---
 src/KIM/pair_kim.cpp | 15 +++++++++++++--
 src/KIM/pair_kim.h   |  1 +
 2 files changed, 14 insertions(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 88f576bad2..6d30cff01d 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -142,6 +142,16 @@ PairKIM::~PairKIM()
    return;
 }
 
+/* ---------------------------------------------------------------------- */
+void PairKIM::set_contributing()
+{
+  int const nall = atom->nlocal + atom->nghost;
+  for (int i = 0; i < nall; ++i)
+  {
+    kim_particleContributing[i] = ( (i < atom->nlocal) ? 1 : 0 );
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void PairKIM::compute(int eflag , int vflag)
@@ -185,10 +195,11 @@ void PairKIM::compute(int eflag , int vflag)
    for (int i = 0; i < nall; i++) {
       ielement = lmps_map_species_to_unique[species[i]];
       kim_particleSpecies[i] = kim_particle_codes[ielement];
-
-      kim_particleContributing[i] = ( (i<atom->nlocal) ? 1 : 0 );
    }
 
+   // Set kim contributing flags
+   set_contributing();
+
    // pass current atom pointers to KIM
    set_argument_pointers();
 
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index bdebfbcad0..59f477b1e4 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -117,6 +117,7 @@ namespace LAMMPS_NS {
       int** lmps_stripped_neigh_ptr;  // pointer into lists
 
       // KIM specific helper functions
+      virtual void set_contributing();
       void kim_init();
       void kim_free();
       void set_argument_pointers();

From 62c8ba78249790e629cd78b0ad3553432ed4887b Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 16 Jul 2018 21:21:28 -0500
Subject: [PATCH 025/405] pair_kim : private to protected and add virtual to
 all routines

---
 src/KIM/pair_kim.h | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 59f477b1e4..79b8c5d792 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -53,7 +53,7 @@ namespace LAMMPS_NS {
       virtual void unpack_reverse_comm(int, int*, double*);
       virtual double memory_usage();
 
-   private:
+   protected:
       // (nearly) all bool flags are not initialized in constructor, but set
       // explicitly in the indicated function.  All other data members are
       // initialized in constructor
@@ -66,7 +66,7 @@ namespace LAMMPS_NS {
       // values set in coeff()
 
       // values set in allocate(), called by coeff()
-      void allocate();
+      virtual void allocate();
       int* lmps_map_species_to_unique;
 
       // values set in coeff(), after calling allocate()
@@ -118,13 +118,13 @@ namespace LAMMPS_NS {
 
       // KIM specific helper functions
       virtual void set_contributing();
-      void kim_init();
-      void kim_free();
-      void set_argument_pointers();
-      void set_lmps_flags();
-      void set_kim_model_has_flags();
+      virtual void kim_init();
+      virtual void kim_free();
+      virtual void set_argument_pointers();
+      virtual void set_lmps_flags();
+      virtual void set_kim_model_has_flags();
       // static methods used as callbacks from KIM
-     static int get_neigh(
+      static int get_neigh(
          void const * const dataObject,
          int const numberOfCutoffs, double const * const cutoffs,
          int const neighborListIndex, int const particleNumber,

From c0a7cabcba95f9a16b95ac6e8bf659b9db34eab1 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 18 Jul 2018 22:15:23 -0500
Subject: [PATCH 026/405] Added GPLv2 exception to link to kim-api in
 pair_kim.*

---
 src/KIM/pair_kim.cpp | 34 ++++++++++++++++++++++++++++++++++
 src/KIM/pair_kim.h   | 34 ++++++++++++++++++++++++++++++++++
 2 files changed, 68 insertions(+)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 6d30cff01d..39f3c4a240 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -15,6 +15,40 @@
    Contributing authors: Ryan S. Elliott (UMinn)
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
 /* ----------------------------------------------------------------------
    Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
 ------------------------------------------------------------------------- */
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 79b8c5d792..b6d3489c71 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -15,6 +15,40 @@
    Contributing authors: Ryan S. Elliott (UMinn)
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
 /* ----------------------------------------------------------------------
    Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
 ------------------------------------------------------------------------- */

From dde0974a1aac9c48ce164c5f57813c381f4119a2 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 13 Aug 2018 22:34:42 -0500
Subject: [PATCH 027/405] Update for corrected neighbor list hint

---
 src/KIM/pair_kim.cpp | 28 ++++++++++------------------
 src/KIM/pair_kim.h   |  5 ++---
 2 files changed, 12 insertions(+), 21 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 39f3c4a240..a298187c12 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -97,8 +97,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    kim_global_influence_distance(0.0),
    kim_number_of_neighbor_lists(0),
    kim_cutoff_values(NULL),
-   padding_neighbor_hints(NULL),
-   half_list_hints(NULL),
+   modelWillNotRequestNeighborsOfNoncontributingParticles(NULL),
    neighborLists(NULL),
    kim_particle_codes(NULL),
    lmps_maxalloc(0),
@@ -480,22 +479,15 @@ void PairKIM::init_style()
    // make sure comm_reverse expects (at most) 9 values when newton is off
    if (!lmps_using_newton) comm_reverse_off = 9;
 
-   // request full neighbor lists (unless hints allow for better alternatives)
+   // request full neighbor
    for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
    {
      int irequest = neighbor->request(this,instance_me);
      neighbor->requests[irequest]->id = i;
-     if (half_list_hints[i])
-     {
-       neighbor->requests[irequest]->half = 1;
-       neighbor->requests[irequest]->full = 0;
-     }
-     else
-     {
-       neighbor->requests[irequest]->half = 0;
-       neighbor->requests[irequest]->full = 1;
-     }
-     if (padding_neighbor_hints[i])
+     neighbor->requests[irequest]->half = 0;
+     neighbor->requests[irequest]->full = 1;
+
+     if (modelWillNotRequestNeighborsOfNoncontributingParticles[i])
      {
        neighbor->requests[irequest]->ghost = 0;
      }
@@ -787,10 +779,10 @@ void PairKIM::kim_init()
    set_kim_model_has_flags();
 
    pkim->GetInfluenceDistance(&kim_global_influence_distance);
-   pkim->GetNeighborListPointers(&kim_number_of_neighbor_lists,
-                                 &kim_cutoff_values,
-                                 &padding_neighbor_hints,
-                                 &half_list_hints);
+   pkim->GetNeighborListPointers(
+       &kim_number_of_neighbor_lists,
+       &kim_cutoff_values,
+       &modelWillNotRequestNeighborsOfNoncontributingParticles);
    if (neighborLists)
    {
      delete [] neighborLists;
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index b6d3489c71..e2be0855db 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -134,9 +134,8 @@ namespace LAMMPS_NS {
       double kim_global_influence_distance;  // KIM Model cutoff value
       int kim_number_of_neighbor_lists;
       double const * kim_cutoff_values;
-      int const * padding_neighbor_hints;
-      int const * half_list_hints;
-      class NeighList ** neighborLists;
+      int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
+       class NeighList ** neighborLists;
 
       // values set in init_style()
       bool kim_particle_codes_ok;

From 9962f941e674e3dd18e76dec4ba5017e98832513 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 18 Aug 2018 11:53:03 -0500
Subject: [PATCH 028/405] pair_kim - no need to comm vatom() values

---
 src/KIM/pair_kim.cpp | 86 +++-----------------------------------------
 1 file changed, 5 insertions(+), 81 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index a298187c12..d6dfa9112c 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -476,8 +476,8 @@ void PairKIM::init_style()
 
    }
 
-   // make sure comm_reverse expects (at most) 9 values when newton is off
-   if (!lmps_using_newton) comm_reverse_off = 9;
+   // make sure comm_reverse expects (at most) 3 values when newton is off
+   if (!lmps_using_newton) comm_reverse_off = 3;
 
    // request full neighbor
    for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
@@ -543,9 +543,7 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 
    m = 0;
    last = first + n;
-   if ((kim_model_support_for_forces != notSupported) &&
-       ((vflag_atom == 0) ||
-        (kim_model_support_for_particleVirial == notSupported)))
+   if (kim_model_support_for_forces != notSupported)
    {
       for (i = first; i < last; i++)
       {
@@ -555,42 +553,6 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
-   else if ((kim_model_support_for_forces != notSupported) &&
-            (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = first; i < last; i++)
-      {
-         buf[m++] = fp[3*i+0];
-         buf[m++] = fp[3*i+1];
-         buf[m++] = fp[3*i+2];
-
-         buf[m++] = va[6*i+0];
-         buf[m++] = va[6*i+1];
-         buf[m++] = va[6*i+2];
-         buf[m++] = va[6*i+3];
-         buf[m++] = va[6*i+4];
-         buf[m++] = va[6*i+5];
-      }
-      return m;
-   }
-   else if ((kim_model_support_for_forces == notSupported) &&
-            (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = first; i < last; i++)
-      {
-         buf[m++] = va[6*i+0];
-         buf[m++] = va[6*i+1];
-         buf[m++] = va[6*i+2];
-         buf[m++] = va[6*i+3];
-         buf[m++] = va[6*i+4];
-         buf[m++] = va[6*i+5];
-      }
-      return m;
-   }
    else
       return 0;
 }
@@ -606,9 +568,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
    fp = &(atom->f[0][0]);
 
    m = 0;
-   if ((kim_model_support_for_forces != notSupported) &&
-       ((vflag_atom == 0) ||
-        (kim_model_support_for_particleVirial == notSupported)))
+   if (kim_model_support_for_forces != notSupported)
    {
       for (i = 0; i < n; i++)
       {
@@ -618,42 +578,6 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          fp[3*j+2]+= buf[m++];
       }
    }
-   else if ((kim_model_support_for_forces != notSupported) &&
-            (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = 0; i < n; i++)
-      {
-         j = list[i];
-         fp[3*j+0]+= buf[m++];
-         fp[3*j+1]+= buf[m++];
-         fp[3*j+2]+= buf[m++];
-
-         va[j*6+0]+=buf[m++];
-         va[j*6+1]+=buf[m++];
-         va[j*6+2]+=buf[m++];
-         va[j*6+3]+=buf[m++];
-         va[j*6+4]+=buf[m++];
-         va[j*6+5]+=buf[m++];
-      }
-   }
-   else if ((kim_model_support_for_forces == notSupported) &&
-            (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = 0; i < n; i++)
-      {
-         j = list[i];
-         va[j*6+0]+=buf[m++];
-         va[j*6+1]+=buf[m++];
-         va[j*6+2]+=buf[m++];
-         va[j*6+3]+=buf[m++];
-         va[j*6+4]+=buf[m++];
-         va[j*6+5]+=buf[m++];
-      }
-   }
    else
       ;// do nothing
 
@@ -875,7 +799,7 @@ void PairKIM::set_argument_pointers()
   }
   else if (kim_model_support_for_particleVirial != notSupported)
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
+    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleVirial,
                                                      &(vatom[0][0]));
   }
 

From 7aa7002347f709af29016071538182c8157f8d87 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 18 Aug 2018 12:02:22 -0500
Subject: [PATCH 029/405] Added check & error for KIM/LAMMPSvirial argument

---
 src/KIM/pair_kim.cpp | 12 +++++++++++-
 src/KIM/pair_kim.h   |  4 ++++
 2 files changed, 15 insertions(+), 1 deletion(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index d6dfa9112c..f82617ee0e 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -308,7 +308,17 @@ void PairKIM::settings(int narg, char **arg)
    ++settings_call_count;
    init_style_call_count = 0;
 
-   if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+   if (narg != 1)
+   {
+     if ((narg > 0) && ((0 == strcmp("KIMvirial", argv[0])) ||
+                        (0 == strcmp("LAMMPSvirial", argv[0]))))
+     {
+       error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
+                  "kim-api-v2.");
+     }
+     else
+       error->all(FLERR,"Illegal pair_style command");
+   }
    // arg[0] is the KIM Model name
 
    lmps_using_molecular = (atom->molecular > 0);
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index e2be0855db..eef6e0345b 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -179,6 +179,10 @@ E: KIM Compute returned error
 
 The KIM model was unable, for some reason, to complete the computation.
 
+E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api-v2.
+
+"KIMvirial or "LAMMPSvirial" found on the pair_style line.  These keys are not supported kim-api-v2. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api-v2, and rerun.
+
 E: Illegal pair_style command
 
 Self-explanatory.

From dd2a1e4787a927ccf00f34bd0dc6e7e5c4c7023f Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 18 Aug 2018 12:38:29 -0500
Subject: [PATCH 030/405] Fix typos in pair_kim.cpp

---
 src/KIM/pair_kim.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index f82617ee0e..e209cb1202 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -310,8 +310,8 @@ void PairKIM::settings(int narg, char **arg)
 
    if (narg != 1)
    {
-     if ((narg > 0) && ((0 == strcmp("KIMvirial", argv[0])) ||
-                        (0 == strcmp("LAMMPSvirial", argv[0]))))
+     if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) ||
+                        (0 == strcmp("LAMMPSvirial", arg[0]))))
      {
        error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
                   "kim-api-v2.");

From 634ed487a5048b72147acdb09443218a5386fd60 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 4 Sep 2018 22:43:55 -0500
Subject: [PATCH 031/405] Use pkg-config to find kim-api-v2 library settings

---
 lib/kim/Makefile.lammps | 19 ++-----------------
 1 file changed, 2 insertions(+), 17 deletions(-)

diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps
index c7c9d9fd2f..1c2ab417d5 100644
--- a/lib/kim/Makefile.lammps
+++ b/lib/kim/Makefile.lammps
@@ -5,8 +5,6 @@
 # The KIM API package can be downloaded from https://openkim.org/kim-api
 # Follow the instructions in the INSTALL file to build and install the
 # KIM API.  Add the openkim.org Models you are interested in using.
-# Make sure the directory where the "kim-api-build-conifg" utility is
-# located is on the PATH.
 #
 # As long as you have followed the KIM API build and install instructions,
 # there should not be any reason to change this file.
@@ -15,18 +13,5 @@
 
 # Settings that the LAMMPS build will import when this package is installed
 
-
-include ../../lib/kim/Makefile.KIM_DIR
-
-ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config),)
-  KIM_CONFIG_HELPER = kim-api-v2-build-config
-else
-  KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config
-endif
-ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),)
-  $(error $(KIM_CONFIG_HELPER) utility is not available.  Something is wrong with your KIM API package setup)
-endif
-
-kim_SYSINC  = $(shell $(KIM_CONFIG_HELPER) --includes)
-kim_SYSLIB  = $(shell $(KIM_CONFIG_HELPER) --ldlibs)
-kim_SYSPATH = $(shell $(KIM_CONFIG_HELPER) --ldflags)
+kim_SYSINC  = $(shell pkg-config --cflags libkim-api-v2)
+kim_SYSLIB  = $(shell pkg-config --libs   libkim-api-v2)

From b9d12f0aa0148fa1777527e307facac7893b2de9 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 1 Oct 2018 22:01:12 -0500
Subject: [PATCH 032/405] Update function pointer name

---
 src/KIM/pair_kim.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index e209cb1202..eca3f6f1d7 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -735,7 +735,7 @@ void PairKIM::kim_init()
    kimerror = pargs->SetCallbackPointer(
        KIM::COMPUTE_CALLBACK_NAME::GetNeighborList,
        KIM::LANGUAGE_NAME::cpp,
-       reinterpret_cast<KIM::func *>(get_neigh),
+       reinterpret_cast<KIM::Function *>(get_neigh),
        reinterpret_cast<void *>(this));
 
    if (kimerror)

From 85c8877aeb11c67cd0e5071d23a72e8042a6e431 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 26 Oct 2018 17:31:42 -0600
Subject: [PATCH 033/405] make 2 copy of old read_dump and rerun for comparison
 to new

---
 src/read_dump2.cpp | 1011 ++++++++++++++++++++++++++++++++++++++++++++
 src/read_dump2.h   |  172 ++++++++
 src/read_restart.h |    8 +-
 src/reader.cpp     |    2 +
 src/rerun2.cpp     |  193 +++++++++
 src/rerun2.h       |   59 +++
 6 files changed, 1442 insertions(+), 3 deletions(-)
 create mode 100644 src/read_dump2.cpp
 create mode 100644 src/read_dump2.h
 create mode 100644 src/rerun2.cpp
 create mode 100644 src/rerun2.h

diff --git a/src/read_dump2.cpp b/src/read_dump2.cpp
new file mode 100644
index 0000000000..37bc3e3589
--- /dev/null
+++ b/src/read_dump2.cpp
@@ -0,0 +1,1011 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Timothy Sirk (ARL)
+------------------------------------------------------------------------- */
+
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h"
+#include <mpi.h>
+#include <cstring>
+#include <cstdlib>
+#include "read_dump2.h"
+#include "reader.h"
+#include "style_reader.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "update.h"
+#include "modify.h"
+#include "fix.h"
+#include "compute.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "irregular.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+#define CHUNK 16384
+
+// also in reader_native.cpp
+
+enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ,FX,FY,FZ};
+enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
+enum{NOADD,YESADD,KEEPADD};
+
+/* ---------------------------------------------------------------------- */
+
+ReadDump2::ReadDump2(LAMMPS *lmp) : Pointers(lmp)
+{
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  dimension = domain->dimension;
+  triclinic = domain->triclinic;
+
+  nfile = 0;
+  files = NULL;
+
+  nfield = 0;
+  fieldtype = NULL;
+  fieldlabel = NULL;
+  fields = NULL;
+
+  int n = strlen("native") + 1;
+  readerstyle = new char[n];
+  strcpy(readerstyle,"native");
+
+  reader = NULL;
+  fp = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ReadDump2::~ReadDump2()
+{
+  for (int i = 0; i < nfile; i++) delete [] files[i];
+  delete [] files;
+  for (int i = 0; i < nfield; i++) delete [] fieldlabel[i];
+  delete [] fieldlabel;
+  delete [] fieldtype;
+  delete [] readerstyle;
+
+  memory->destroy(fields);
+  delete reader;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ReadDump2::command(int narg, char **arg)
+{
+  if (domain->box_exist == 0)
+    error->all(FLERR,"Read_dump command before simulation box is defined");
+
+  if (narg < 2) error->all(FLERR,"Illegal read_dump command");
+
+  store_files(1,&arg[0]);
+  bigint nstep = force->bnumeric(FLERR,arg[1]);
+
+  int nremain = narg - 2;
+  if (nremain) nremain = fields_and_keywords(nremain,&arg[narg-nremain]);
+  else nremain = fields_and_keywords(0,NULL);
+  if (nremain) setup_reader(nremain,&arg[narg-nremain]);
+  else setup_reader(0,NULL);
+
+  // find the snapshot and read/bcast/process header info
+
+  if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
+
+  bigint ntimestep = seek(nstep,1);
+  if (ntimestep < 0)
+    error->all(FLERR,"Dump file does not contain requested snapshot");
+  header(1);
+
+  // reset timestep to nstep
+
+  update->reset_timestep(nstep);
+
+  // counters
+
+  // read in the snapshot and reset system
+
+  if (me == 0 && screen)
+    fprintf(screen,"Reading snapshot from dump file ...\n");
+
+  bigint natoms_prev = atom->natoms;
+  atoms();
+
+  if (me == 0) reader->close_file();
+
+  // print out stats
+
+  bigint npurge_all,nreplace_all,ntrim_all,nadd_all;
+
+  bigint tmp;
+  tmp = npurge;
+  MPI_Allreduce(&tmp,&npurge_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  tmp = nreplace;
+  MPI_Allreduce(&tmp,&nreplace_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  tmp = ntrim;
+  MPI_Allreduce(&tmp,&ntrim_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  tmp = nadd;
+  MPI_Allreduce(&tmp,&nadd_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+  domain->print_box("  ");
+
+  if (me == 0) {
+    if (screen) {
+      fprintf(screen,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms added\n",nadd_all);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);
+    }
+    if (logfile) {
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms added\n",nadd_all);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ReadDump2::store_files(int nstr, char **str)
+{
+  nfile = nstr;
+  files = new char*[nfile];
+
+  for (int i = 0; i < nfile; i++) {
+    int n = strlen(str[i]) + 1;
+    files[i] = new char[n];
+    strcpy(files[i],str[i]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ReadDump2::setup_reader(int narg, char **arg)
+{
+  // allocate snapshot field buffer
+
+  memory->create(fields,CHUNK,nfield,"read_dump:fields");
+
+  // create reader class
+  // match readerstyle to options in style_reader.h
+
+  if (0) return;        // dummy line to enable else-if macro expansion
+
+#define READER_CLASS
+#define ReaderStyle(key,Class) \
+  else if (strcmp(readerstyle,#key) == 0) reader = new Class(lmp);
+#include "style_reader.h"
+#undef READER_CLASS
+
+  // unrecognized style
+
+  else error->all(FLERR,"Unknown dump reader style");
+
+  // pass any arguments to reader
+
+  if (narg > 0) reader->settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   seek Nrequest timestep in one or more dump files
+   if exact = 1, must find exactly Nrequest
+   if exact = 0, find first step >= Nrequest
+   return matching ntimestep or -1 if did not find a match
+------------------------------------------------------------------------- */
+
+bigint ReadDump2::seek(bigint nrequest, int exact)
+{
+  int ifile,eofflag;
+  bigint ntimestep;
+
+  if (me == 0) {
+
+    // exit file loop when dump timestep >= nrequest
+    // or files exhausted
+
+    for (ifile = 0; ifile < nfile; ifile++) {
+      ntimestep = -1;
+      reader->open_file(files[ifile]);
+      while (1) {
+        eofflag = reader->read_time(ntimestep);
+        if (eofflag) break;
+        if (ntimestep >= nrequest) break;
+        reader->skip();
+      }
+      if (ntimestep >= nrequest) break;
+      reader->close_file();
+    }
+
+    currentfile = ifile;
+    if (ntimestep < nrequest) ntimestep = -1;
+    if (exact && ntimestep != nrequest) ntimestep = -1;
+    if (ntimestep < 0) reader->close_file();
+  }
+
+  MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
+  return ntimestep;
+}
+
+/* ----------------------------------------------------------------------
+   find next matching snapshot in one or more dump files
+   Ncurrent = current timestep from last snapshot
+   Nlast = match no timestep bigger than Nlast
+   Nevery = only match timesteps that are a multiple of Nevery
+   Nskip = skip every this many timesteps
+   return matching ntimestep or -1 if did not find a match
+------------------------------------------------------------------------- */
+
+bigint ReadDump2::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
+{
+  int ifile,eofflag;
+  bigint ntimestep;
+
+  if (me == 0) {
+
+    // exit file loop when dump timestep matches all criteria
+    // or files exhausted
+
+    int iskip = 0;
+
+    for (ifile = currentfile; ifile < nfile; ifile++) {
+      ntimestep = -1;
+      if (ifile != currentfile) reader->open_file(files[ifile]);
+      while (1) {
+        eofflag = reader->read_time(ntimestep);
+
+        // new code logic to match new parallel read_dump
+        if (eofflag) break;
+        if (ntimestep > nlast) break;
+        if (ntimestep <= ncurrent) {
+          reader->skip();
+          continue;
+        }
+        if (iskip == nskip) iskip = 0;
+        iskip++;
+        if (nevery && ntimestep % nevery) reader->skip();
+        else if (iskip < nskip) reader->skip();
+        else break;
+
+        // old code logic
+        //if (iskip == nskip) iskip = 0;
+        //iskip++;
+        //if (eofflag) break;
+        //if (ntimestep <= ncurrent) break;
+        //if (ntimestep > nlast) break;
+        //if (nevery && ntimestep % nevery) reader->skip();
+        //else if (iskip < nskip) reader->skip();
+        //else break;
+      }
+      if (eofflag) reader->close_file();
+      else break;
+    }
+
+    currentfile = ifile;
+    if (eofflag) ntimestep = -1;
+    if (ntimestep <= ncurrent) ntimestep = -1;
+    if (ntimestep > nlast) ntimestep = -1;
+    if (ntimestep < 0) reader->close_file();
+  }
+
+  MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
+  return ntimestep;
+}
+
+/* ----------------------------------------------------------------------
+   read and broadcast and store snapshot header info
+   set nsnapatoms = # of atoms in snapshot
+------------------------------------------------------------------------- */
+
+void ReadDump2::header(int fieldinfo)
+{
+  int triclinic_snap;
+  int fieldflag,xflag,yflag,zflag;
+
+  if (me == 0)
+    nsnapatoms = reader->read_header(box,triclinic_snap,
+                                     fieldinfo,nfield,fieldtype,fieldlabel,
+                                     scaleflag,wrapflag,fieldflag,
+                                     xflag,yflag,zflag);
+
+  MPI_Bcast(&nsnapatoms,1,MPI_LMP_BIGINT,0,world);
+  MPI_Bcast(&triclinic_snap,1,MPI_INT,0,world);
+  MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,world);
+
+  // local copy of snapshot box parameters
+  // used in xfield,yfield,zfield when converting dump atom to absolute coords
+
+  xlo = box[0][0];
+  xhi = box[0][1];
+  ylo = box[1][0];
+  yhi = box[1][1];
+  zlo = box[2][0];
+  zhi = box[2][1];
+  if (triclinic_snap) {
+    xy = box[0][2];
+    xz = box[1][2];
+    yz = box[2][2];
+    double xdelta = MIN(0.0,xy);
+    xdelta = MIN(xdelta,xz);
+    xdelta = MIN(xdelta,xy+xz);
+    xlo = xlo - xdelta;
+    xdelta = MAX(0.0,xy);
+    xdelta = MAX(xdelta,xz);
+    xdelta = MAX(xdelta,xy+xz);
+    xhi = xhi - xdelta;
+    ylo = ylo - MIN(0.0,yz);
+    yhi = yhi - MAX(0.0,yz);
+  }
+  xprd = xhi - xlo;
+  yprd = yhi - ylo;
+  zprd = zhi - zlo;
+
+  // done if not checking fields
+
+  if (!fieldinfo) return;
+
+  MPI_Bcast(&fieldflag,1,MPI_INT,0,world);
+  MPI_Bcast(&xflag,1,MPI_INT,0,world);
+  MPI_Bcast(&yflag,1,MPI_INT,0,world);
+  MPI_Bcast(&zflag,1,MPI_INT,0,world);
+
+  // error check on current vs new box and fields
+  // triclinic_snap < 0 means no box info in file
+
+  if (triclinic_snap < 0 && boxflag > 0)
+    error->all(FLERR,"No box information in dump, must use 'box no'");
+  if (triclinic_snap >= 0) {
+    if ((triclinic_snap && !triclinic) ||
+        (!triclinic_snap && triclinic))
+      error->one(FLERR,"Read_dump triclinic status does not match simulation");
+  }
+
+  // error check on requested fields exisiting in dump file
+
+  if (fieldflag < 0)
+    error->one(FLERR,"Read_dump field not found in dump file");
+
+  // all explicitly requested x,y,z must have consistent scaling & wrapping
+
+  int value = MAX(xflag,yflag);
+  value = MAX(zflag,value);
+  if ((xflag != UNSET && xflag != value) ||
+      (yflag != UNSET && yflag != value) ||
+      (zflag != UNSET && zflag != value))
+    error->one(FLERR,
+               "Read_dump xyz fields do not have consistent scaling/wrapping");
+
+  // set scaled/wrapped based on xyz flags
+
+  value = UNSET;
+  if (xflag != UNSET) value = xflag;
+  if (yflag != UNSET) value = yflag;
+  if (zflag != UNSET) value = zflag;
+
+  if (value == UNSET) {
+    scaled = wrapped = 0;
+  } else if (value == NOSCALE_NOWRAP) {
+    scaled = wrapped = 0;
+  } else if (value == NOSCALE_WRAP) {
+    scaled = 0;
+    wrapped = 1;
+  } else if (value == SCALE_NOWRAP) {
+    scaled = 1;
+    wrapped = 0;
+  } else if (value == SCALE_WRAP) {
+    scaled = wrapped = 1;
+  }
+
+  // scaled, triclinic coords require all 3 x,y,z fields, to perform unscaling
+  // set yindex,zindex = column index of Y and Z fields in fields array
+  // needed for unscaling to absolute coords in xfield(), yfield(), zfield()
+
+  if (scaled && triclinic == 1) {
+    int flag = 0;
+    if (xflag == UNSET) flag = 1;
+    if (yflag == UNSET) flag = 1;
+    if (dimension == 3 && zflag == UNSET) flag = 1;
+    if (flag)
+      error->one(FLERR,"All read_dump x,y,z fields must be specified for "
+                 "scaled, triclinic coords");
+
+    for (int i = 0; i < nfield; i++) {
+      if (fieldtype[i] == Y) yindex = i;
+      if (fieldtype[i] == Z) zindex = i;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ReadDump2::atoms()
+{
+  // initialize counters
+
+  npurge = nreplace = ntrim = nadd = 0;
+
+  // if purgeflag set, delete all current atoms
+
+  if (purgeflag) {
+    if (atom->map_style) atom->map_clear();
+    npurge = atom->nlocal;
+    atom->nlocal = atom->nghost = 0;
+    atom->natoms = 0;
+  }
+
+  // to match existing atoms to dump atoms:
+  // must build map if not a molecular system
+
+  int mapflag = 0;
+  if (atom->map_style == 0) {
+    mapflag = 1;
+    atom->map_init();
+    atom->map_set();
+  }
+
+  // uflag[i] = 1 for each owned atom appearing in dump
+  // ucflag = similar flag for each chunk atom, used in process_atoms()
+
+  int nlocal = atom->nlocal;
+  memory->create(uflag,nlocal,"read_dump:uflag");
+  for (int i = 0; i < nlocal; i++) uflag[i] = 0;
+  memory->create(ucflag,CHUNK,"read_dump:ucflag");
+  memory->create(ucflag_all,CHUNK,"read_dump:ucflag");
+
+  // read, broadcast, and process atoms from snapshot in chunks
+
+  addproc = -1;
+
+  int nchunk;
+  bigint nread = 0;
+  while (nread < nsnapatoms) {
+    nchunk = MIN(nsnapatoms-nread,CHUNK);
+    if (me == 0) reader->read_atoms(nchunk,nfield,fields);
+    MPI_Bcast(&fields[0][0],nchunk*nfield,MPI_DOUBLE,0,world);
+    process_atoms(nchunk);
+    nread += nchunk;
+  }
+
+  // if addflag = YESADD, assign IDs to new snapshot atoms
+
+  if (addflag == YESADD) {
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    if (atom->natoms < 0 || atom->natoms >= MAXBIGINT)
+      error->all(FLERR,"Too many total atoms");
+    if (atom->tag_enable) atom->tag_extend();
+  }
+
+  // if trimflag set, delete atoms not replaced by snapshot atoms
+
+  if (trimflag) {
+    delete_atoms();
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
+  // can now delete uflag arrays
+
+  memory->destroy(uflag);
+  memory->destroy(ucflag);
+  memory->destroy(ucflag_all);
+
+  // delete atom map if created it above
+  // else reinitialize map for current atoms
+  // do this before migrating atoms to new procs via Irregular
+
+  if (mapflag) {
+    atom->map_delete();
+    atom->map_style = 0;
+  } else {
+    atom->nghost = 0;
+    atom->map_init();
+    atom->map_set();
+  }
+
+  // overwrite simulation box with dump snapshot box if requested
+  // reallocate processors to box
+
+  if (boxflag) {
+    domain->boxlo[0] = xlo;
+    domain->boxhi[0] = xhi;
+    domain->boxlo[1] = ylo;
+    domain->boxhi[1] = yhi;
+    if (dimension == 3) {
+      domain->boxlo[2] = zlo;
+      domain->boxhi[2] = zhi;
+    }
+    if (triclinic) {
+      domain->xy = xy;
+      if (dimension == 3) {
+        domain->xz = xz;
+        domain->yz = yz;
+      }
+    }
+
+    domain->set_initial_box();
+    domain->set_global_box();
+    comm->set_proc_grid(0);
+    domain->set_local_box();
+  }
+
+  // move atoms back inside simulation box and to new processors
+  // use remap() instead of pbc() in case atoms moved a long distance
+  // adjust image flags of all atoms (old and new) based on current box
+  // use irregular() in case atoms moved a long distance
+
+  double **x = atom->x;
+  imageint *image = atom->image;
+  nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
+
+  if (triclinic) domain->x2lamda(atom->nlocal);
+  domain->reset_box();
+  Irregular *irregular = new Irregular(lmp);
+  irregular->migrate_atoms(1);
+  delete irregular;
+  if (triclinic) domain->lamda2x(atom->nlocal);
+
+  // check that atom IDs are valid
+
+  atom->tag_check();
+}
+
+/* ----------------------------------------------------------------------
+   process arg list for dump file fields and optional keywords
+------------------------------------------------------------------------- */
+
+int ReadDump2::fields_and_keywords(int narg, char **arg)
+{
+  // per-field vectors, leave space for ID and TYPE
+
+  fieldtype = new int[narg+2];
+  fieldlabel = new char*[narg+2];
+
+  // add id and type fields as needed
+  // scan ahead to see if "add yes/keep" keyword/value is used
+  // requires extra "type" field from from dump file
+
+  int iarg;
+  for (iarg = 0; iarg < narg; iarg++)
+    if (strcmp(arg[iarg],"add") == 0)
+      if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 ||
+                            strcmp(arg[iarg+1],"keep") == 0)) break;
+
+  nfield = 0;
+  fieldtype[nfield++] = ID;
+  if (iarg < narg) fieldtype[nfield++] = TYPE;
+
+  // parse fields
+
+  iarg = 0;
+  while (iarg < narg) {
+    int type = whichtype(arg[iarg]);
+    if (type < 0) break;
+    if (type == Q && !atom->q_flag)
+      error->all(FLERR,"Read dump of atom property that isn't allocated");
+    fieldtype[nfield++] = type;
+    iarg++;
+  }
+
+  // check for no fields
+
+  if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE)
+    error->all(FLERR,"Illegal read_dump command");
+
+  if (dimension == 2) {
+    for (int i = 0; i < nfield; i++)
+      if (fieldtype[i] == Z || fieldtype[i] == VZ ||
+          fieldtype[i] == IZ || fieldtype[i] == FZ)
+        error->all(FLERR,"Illegal read_dump command");
+  }
+
+  for (int i = 0; i < nfield; i++)
+    for (int j = i+1; j < nfield; j++)
+      if (fieldtype[i] == fieldtype[j])
+        error->all(FLERR,"Duplicate fields in read_dump command");
+
+  // parse optional args
+
+  boxflag = 1;
+  replaceflag = 1;
+  purgeflag = 0;
+  trimflag = 0;
+  addflag = NOADD;
+  for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL;
+  scaleflag = 0;
+  wrapflag = 1;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"box") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"replace") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"purge") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"trim") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"add") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD;
+      else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD;
+      else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"label") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command");
+      int type = whichtype(arg[iarg+1]);
+      int i;
+      for (i = 0; i < nfield; i++)
+        if (type == fieldtype[i]) break;
+      if (i == nfield) error->all(FLERR,"Illegal read_dump command");
+      int n = strlen(arg[iarg+2]) + 1;
+      fieldlabel[i] = new char[n];
+      strcpy(fieldlabel[i],arg[iarg+2]);
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"scaled") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wrapped") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"format") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      delete [] readerstyle;
+      int n = strlen(arg[iarg+1]) + 1;
+      readerstyle = new char[n];
+      strcpy(readerstyle,arg[iarg+1]);
+      iarg += 2;
+      break;
+    } else error->all(FLERR,"Illegal read_dump command");
+  }
+
+  if (purgeflag && (replaceflag || trimflag))
+    error->all(FLERR,"If read_dump purges it cannot replace or trim");
+  if (addflag == KEEPADD && atom->tag_enable == 0)
+    error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs");
+
+  return narg-iarg;
+}
+
+/* ----------------------------------------------------------------------
+   check if str is a field argument
+   if yes, return index of which
+   if not, return -1
+------------------------------------------------------------------------- */
+
+int ReadDump2::whichtype(char *str)
+{
+  int type = -1;
+  if (strcmp(str,"id") == 0) type = ID;
+  else if (strcmp(str,"type") == 0) type = TYPE;
+  else if (strcmp(str,"x") == 0) type = X;
+  else if (strcmp(str,"y") == 0) type = Y;
+  else if (strcmp(str,"z") == 0) type = Z;
+  else if (strcmp(str,"vx") == 0) type = VX;
+  else if (strcmp(str,"vy") == 0) type = VY;
+  else if (strcmp(str,"vz") == 0) type = VZ;
+  else if (strcmp(str,"q") == 0) type = Q;
+  else if (strcmp(str,"ix") == 0) type = IX;
+  else if (strcmp(str,"iy") == 0) type = IY;
+  else if (strcmp(str,"iz") == 0) type = IZ;
+  else if (strcmp(str,"fx") == 0) type = FX;
+  else if (strcmp(str,"fy") == 0) type = FY;
+  else if (strcmp(str,"fz") == 0) type = FZ;
+  return type;
+}
+
+/* ----------------------------------------------------------------------
+   process each of N atoms in chunk read from dump file
+   if in replace mode and atom ID matches current atom,
+     overwrite atom info with fields from dump file
+   if in add mode and atom ID does not match any current atom,
+     create new atom with dump file field values,
+     and assign to a proc in round-robin manner
+   use round-robin method, b/c atom coords may not be inside simulation box
+------------------------------------------------------------------------- */
+
+void ReadDump2::process_atoms(int n)
+{
+  int i,m,ifield,itype;
+  int xbox,ybox,zbox;
+  tagint mtag;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double *q = atom->q;
+  double **f = atom->f;
+  tagint *tag = atom->tag;
+  imageint *image = atom->image;
+  int nlocal = atom->nlocal;
+  tagint map_tag_max = atom->map_tag_max;
+
+  for (i = 0; i < n; i++) {
+    ucflag[i] = 0;
+
+    // check if new atom matches one I own
+    // setting m = -1 forces new atom not to match
+    // NOTE: atom ID in fields is stored as double, not as ubuf
+    //       so can only cast it to tagint, thus cannot be full 64-bit ID
+
+    mtag = static_cast<tagint> (fields[i][0]);
+    if (mtag <= map_tag_max) m = atom->map(mtag);
+    else m = -1;
+    if (m < 0 || m >= nlocal) continue;
+
+    ucflag[i] = 1;
+    uflag[m] = 1;
+
+    if (replaceflag) {
+      nreplace++;
+
+      // current image flags
+
+      xbox = (image[m] & IMGMASK) - IMGMAX;
+      ybox = (image[m] >> IMGBITS & IMGMASK) - IMGMAX;
+      zbox = (image[m] >> IMG2BITS) - IMGMAX;
+
+      // overwrite atom attributes with field info
+      // start from field 1 since 0 = id, 1 will be skipped if type
+
+      for (ifield = 1; ifield < nfield; ifield++) {
+        switch (fieldtype[ifield]) {
+        case X:
+          x[m][0] = xfield(i,ifield);
+          break;
+        case Y:
+          x[m][1] = yfield(i,ifield);
+          break;
+        case Z:
+          x[m][2] = zfield(i,ifield);
+          break;
+        case VX:
+          v[m][0] = fields[i][ifield];
+          break;
+        case Q:
+          q[m] = fields[i][ifield];
+          break;
+        case VY:
+          v[m][1] = fields[i][ifield];
+          break;
+        case VZ:
+          v[m][2] = fields[i][ifield];
+          break;
+        case IX:
+          xbox = static_cast<int> (fields[i][ifield]);
+          break;
+        case IY:
+          ybox = static_cast<int> (fields[i][ifield]);
+          break;
+        case IZ:
+          zbox = static_cast<int> (fields[i][ifield]);
+          break;
+        case FX:
+          f[m][0] = fields[i][ifield];
+          break;
+        case FY:
+          f[m][1] = fields[i][ifield];
+          break;
+        case FZ:
+          f[m][2] = fields[i][ifield];
+          break;
+        }
+      }
+
+      // replace image flag in case changed by ix,iy,iz fields or unwrapping
+
+      if (!wrapped) xbox = ybox = zbox = 0;
+
+      image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
+        (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
+        (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
+    }
+  }
+
+  // create any atoms in chunk that no processor owned
+  // add atoms in round-robin sequence on processors
+  // cannot do it geometrically b/c dump coords may not be in simulation box
+  // check that dump file snapshot has atom type field
+
+  if (addflag == NOADD) return;
+
+  int tflag = 0;
+  for (ifield = 0; ifield < nfield; ifield++)
+    if (fieldtype[ifield] == TYPE) tflag = 1;
+  if (!tflag)
+    error->all(FLERR,"Cannot add atoms if dump file does not store atom type");
+
+  MPI_Allreduce(ucflag,ucflag_all,n,MPI_INT,MPI_SUM,world);
+
+  int nlocal_previous = atom->nlocal;
+  double one[3];
+
+  for (i = 0; i < n; i++) {
+    if (ucflag_all[i]) continue;
+
+    // each processor adds every Pth atom
+
+    addproc++;
+    if (addproc == nprocs) addproc = 0;
+    if (addproc != me) continue;
+
+    // create type and coord fields from dump file
+    // coord = 0.0 unless corresponding dump file field was specified
+
+    itype = 0;
+    one[0] = one[1] = one[2] = 0.0;
+    for (ifield = 1; ifield < nfield; ifield++) {
+      switch (fieldtype[ifield]) {
+      case TYPE:
+        itype = static_cast<int> (fields[i][ifield]);
+        break;
+      case X:
+        one[0] = xfield(i,ifield);
+        break;
+      case Y:
+        one[1] = yfield(i,ifield);
+        break;
+      case Z:
+        one[2] = zfield(i,ifield);
+        break;
+      }
+    }
+
+    // create the atom on proc that owns it
+    // reset v,image ptrs in case they are reallocated
+
+    m = atom->nlocal;
+    atom->avec->create_atom(itype,one);
+    nadd++;
+
+    tag = atom->tag;
+    v = atom->v;
+    q = atom->q;
+    image = atom->image;
+
+    // set atom attributes from other dump file fields
+
+    xbox = ybox = zbox = 0;
+
+    for (ifield = 0; ifield < nfield; ifield++) {
+      switch (fieldtype[ifield]) {
+      case ID:
+        if (addflag == KEEPADD)
+          tag[m] = static_cast<tagint> (fields[i][ifield]);
+        break;
+      case VX:
+        v[m][0] = fields[i][ifield];
+        break;
+      case VY:
+        v[m][1] = fields[i][ifield];
+        break;
+      case VZ:
+        v[m][2] = fields[i][ifield];
+        break;
+      case Q:
+        q[m] = fields[i][ifield];
+        break;
+      case IX:
+        xbox = static_cast<int> (fields[i][ifield]);
+        break;
+      case IY:
+        ybox = static_cast<int> (fields[i][ifield]);
+        break;
+      case IZ:
+        zbox = static_cast<int> (fields[i][ifield]);
+        break;
+      }
+
+      // replace image flag in case changed by ix,iy,iz fields
+
+      image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
+        (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
+        (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
+    }
+  }
+
+  // init per-atom fix/compute/variable values for created atoms
+
+  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   delete atoms not flagged as replaced by dump atoms
+------------------------------------------------------------------------- */
+
+void ReadDump2::delete_atoms()
+{
+  AtomVec *avec = atom->avec;
+  int nlocal = atom->nlocal;
+
+  int i = 0;
+  while (i < nlocal) {
+    if (uflag[i] == 0) {
+      avec->copy(nlocal-1,i,1);
+      uflag[i] = uflag[nlocal-1];
+      nlocal--;
+      ntrim++;
+    } else i++;
+  }
+
+  atom->nlocal = nlocal;
+}
+
+/* ----------------------------------------------------------------------
+   convert XYZ fields in dump file into absolute, unscaled coordinates
+   depends on scaled vs unscaled and triclinic vs orthogonal
+   does not depend on wrapped vs unwrapped
+------------------------------------------------------------------------- */
+
+double ReadDump2::xfield(int i, int j)
+{
+  if (!scaled) return fields[i][j];
+  else if (!triclinic) return fields[i][j]*xprd + xlo;
+  else if (dimension == 2)
+    return xprd*fields[i][j] + xy*fields[i][yindex] + xlo;
+  return xprd*fields[i][j] + xy*fields[i][yindex] + xz*fields[i][zindex] + xlo;
+}
+
+double ReadDump2::yfield(int i, int j)
+{
+  if (!scaled) return fields[i][j];
+  else if (!triclinic) return fields[i][j]*yprd + ylo;
+  else if (dimension == 2) return yprd*fields[i][j] + ylo;
+  return yprd*fields[i][j] + yz*fields[i][zindex] + ylo;
+}
+
+double ReadDump2::zfield(int i, int j)
+{
+  if (!scaled) return fields[i][j];
+  return fields[i][j]*zprd + zlo;
+}
diff --git a/src/read_dump2.h b/src/read_dump2.h
new file mode 100644
index 0000000000..27105860f5
--- /dev/null
+++ b/src/read_dump2.h
@@ -0,0 +1,172 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributed by Timothy Sirk
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(read_dump2,ReadDump2)
+
+#else
+
+#ifndef LMP_READ_DUMP2_H
+#define LMP_READ_DUMP2_H
+
+#include <cstdio>
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class ReadDump2 : protected Pointers {
+ public:
+  ReadDump2(class LAMMPS *);
+  ~ReadDump2();
+  void command(int, char **);
+
+  void store_files(int, char **);
+  void setup_reader(int, char **);
+  bigint seek(bigint, int);
+  void header(int);
+  bigint next(bigint, bigint, int, int);
+  void atoms();
+  int fields_and_keywords(int, char **);
+
+private:
+  int me,nprocs;
+  FILE *fp;
+
+  int dimension;
+  int triclinic;
+
+  int nfile;               // # of dump files to process
+  char **files;            // list of file names
+  int currentfile;         // currently open file
+
+  int boxflag;             // overwrite simulation with dump file box params
+  int replaceflag,addflag; // flags for processing dump snapshot atoms
+  int trimflag,purgeflag;
+  int scaleflag;           // user 0/1 if dump file coords are unscaled/scaled
+  int wrapflag;            // user 0/1 if dump file coords are unwrapped/wrapped
+  char *readerstyle;       // style of dump files to read
+
+  int nfield;              // # of fields to extract from dump file
+  int *fieldtype;          // type of each field = X,VY,IZ,etc
+  char **fieldlabel;       // user specified label for field
+  double **fields;         // per-atom field values
+
+  int scaled;              // 0/1 if dump file coords are unscaled/scaled
+  int wrapped;             // 0/1 if dump file coords are unwrapped/wrapped
+
+  double box[3][3];         // dump file box parameters
+  double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;  // dump snapshot box params
+  double xprd,yprd,zprd;
+
+  bigint nsnapatoms;        // # of atoms in dump file shapshot
+
+  int npurge,nreplace,ntrim,nadd;     // stats on processed atoms
+  int addproc;                        // proc that should add next atom
+  int yindex,zindex;                  // field index for Y,Z coords
+
+  int *uflag;               // set to 1 if snapshot atom matches owned atom
+  int *ucflag,*ucflag_all;  // set to 1 if snapshot chunk atom was processed
+
+  class Reader *reader;           // class that reads dump file
+
+  int whichtype(char *);
+  void process_atoms(int);
+  void delete_atoms();
+
+  double xfield(int, int);
+  double yfield(int, int);
+  double zfield(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Read_dump command before simulation box is defined
+
+The read_dump command cannot be used before a read_data, read_restart,
+or create_box command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Dump file does not contain requested snapshot
+
+Self-explanatory.
+
+E: Unknown dump reader style
+
+The choice of dump reader style via the format keyword is unknown.
+
+E: No box information in dump, must use 'box no'
+
+UNDOCUMENTED
+
+E: Read_dump triclinic status does not match simulation
+
+Both the dump snapshot and the current LAMMPS simulation must
+be using either an orthogonal or triclinic box.
+
+E: Read_dump field not found in dump file
+
+Self-explanatory.
+
+E: Read_dump xyz fields do not have consistent scaling/wrapping
+
+Self-explanatory.
+
+E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
+
+For triclinic boxes and scaled coordinates you must specify all 3 of
+the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
+coordinates.
+
+E: Too many total atoms
+
+See the setting for bigint in the src/lmptype.h file.
+
+E: Read dump of atom property that isn't allocated
+
+Self-explanatory.
+
+E: Duplicate fields in read_dump command
+
+Self-explanatory.
+
+E: If read_dump purges it cannot replace or trim
+
+These operations are not compatible.  See the read_dump doc
+page for details.
+
+E: Read_dump cannot use 'add keep' without atom IDs
+
+UNDOCUMENTED
+
+E: Cannot add atoms if dump file does not store atom type
+
+UNDOCUMENTED
+
+U: No box information in dump. You have to use 'box no'
+
+Self-explanatory.
+
+*/
diff --git a/src/read_restart.h b/src/read_restart.h
index 8d2547fb10..350d2787f7 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -31,11 +31,13 @@ class ReadRestart : protected Pointers {
   void command(int, char **);
 
  private:
-  int me,nprocs,nprocs_file,multiproc_file;
+  int me,nprocs;
   FILE *fp;
 
-  int multiproc;             // 0 = proc 0 writes for all
-                             // else # of procs writing files
+  int multiproc;             // 0 = restart file is a single file
+                             // 1 = restart file is parallel (multiple files)
+  int multiproc_file;        // # of parallel files in restart
+  int nprocs_file;           // total # of procs that wrote restart file
 
   // MPI-IO values
 
diff --git a/src/reader.cpp b/src/reader.cpp
index 22a21812e6..cf344b37b3 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -18,6 +18,8 @@
 
 using namespace LAMMPS_NS;
 
+// only proc 0 calls methods of this class, except for constructor/destructor
+
 /* ---------------------------------------------------------------------- */
 
 Reader::Reader(LAMMPS *lmp) : Pointers(lmp)
diff --git a/src/rerun2.cpp b/src/rerun2.cpp
new file mode 100644
index 0000000000..1747f63b97
--- /dev/null
+++ b/src/rerun2.cpp
@@ -0,0 +1,193 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstdlib>
+#include <cstring>
+#include "rerun2.h"
+#include "read_dump2.h"
+#include "domain.h"
+#include "update.h"
+#include "integrate.h"
+#include "modify.h"
+#include "output.h"
+#include "finish.h"
+#include "timer.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+Rerun2::Rerun2(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void Rerun2::command(int narg, char **arg)
+{
+  if (domain->box_exist == 0)
+    error->all(FLERR,"Rerun command before simulation box is defined");
+
+  if (narg < 2) error->all(FLERR,"Illegal rerun command");
+
+  // list of dump files = args until a keyword
+
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"first") == 0) break;
+    if (strcmp(arg[iarg],"last") == 0) break;
+    if (strcmp(arg[iarg],"every") == 0) break;
+    if (strcmp(arg[iarg],"skip") == 0) break;
+    if (strcmp(arg[iarg],"start") == 0) break;
+    if (strcmp(arg[iarg],"stop") == 0) break;
+    if (strcmp(arg[iarg],"dump") == 0) break;
+    iarg++;
+  }
+  int nfile = iarg;
+  if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command");
+
+  // parse optional args up until "dump"
+  // use MAXBIGINT -1 so Output can add 1 to it and still be a big int
+
+  bigint first = 0;
+  bigint last = MAXBIGINT - 1;
+  int nevery = 0;
+  int nskip = 1;
+  int startflag = 0;
+  int stopflag = 0;
+  bigint start = -1;
+  bigint stop = -1;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"first") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      first = force->bnumeric(FLERR,arg[iarg+1]);
+      if (first < 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"last") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      last = force->bnumeric(FLERR,arg[iarg+1]);
+      if (last < 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"every") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      nevery = force->inumeric(FLERR,arg[iarg+1]);
+      if (nevery < 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"skip") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      nskip = force->inumeric(FLERR,arg[iarg+1]);
+      if (nskip <= 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"start") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      startflag = 1;
+      start = force->bnumeric(FLERR,arg[iarg+1]);
+      if (start < 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"stop") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      stopflag = 1;
+      stop = force->bnumeric(FLERR,arg[iarg+1]);
+      if (stop < 0) error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"dump") == 0) {
+      break;
+    } else error->all(FLERR,"Illegal rerun command");
+  }
+
+  int nremain = narg - iarg - 1;
+  if (nremain <= 0) error->all(FLERR,"Illegal rerun command");
+  if (first > last) error->all(FLERR,"Illegal rerun command");
+  if (startflag && stopflag && start > stop)
+    error->all(FLERR,"Illegal rerun command");
+
+  // pass list of filenames to ReadDump
+  // along with post-"dump" args and post-"format" args
+
+  ReadDump2 *rd = new ReadDump2(lmp);
+
+  rd->store_files(nfile,arg);
+  if (nremain)
+    nremain = rd->fields_and_keywords(nremain,&arg[narg-nremain]);
+  else nremain = rd->fields_and_keywords(0,NULL);
+  if (nremain) rd->setup_reader(nremain,&arg[narg-nremain]);
+  else rd->setup_reader(0,NULL);
+
+  // perform the pseudo run
+  // invoke lmp->init() only once
+  // read all relevant snapshots
+  // use setup_minimal() since atoms are already owned by correct procs
+  // addstep_compute_all() insures energy/virial computed on every snapshot
+
+  update->whichflag = 1;
+
+  if (startflag) update->beginstep = update->firststep = start;
+  else update->beginstep = update->firststep = first;
+  if (stopflag) update->endstep = update->laststep = stop;
+  else update->endstep = update->laststep = last;
+
+  int firstflag = 1;
+  int ndump = 0;
+
+  lmp->init();
+
+  timer->init();
+  timer->barrier_start();
+
+  bigint ntimestep = rd->seek(first,0);
+  if (ntimestep < 0)
+    error->all(FLERR,"Rerun dump file does not contain requested snapshot");
+  
+  while (1) {
+    ndump++;
+    rd->header(firstflag);
+    update->reset_timestep(ntimestep);
+    rd->atoms();
+    modify->init();
+    update->integrate->setup_minimal(1);
+    modify->end_of_step();
+    if (firstflag) output->setup();
+    else if (output->next) output->write(ntimestep);
+
+    firstflag = 0;
+    ntimestep = rd->next(ntimestep,last,nevery,nskip);
+    if (stopflag && ntimestep > stop)
+      error->all(FLERR,"Read rerun dump file timestep > specified stop");
+    if (ntimestep < 0) break;
+  }
+
+  // insure thermo output on last dump timestep
+
+  output->next_thermo = update->ntimestep;
+  output->write(update->ntimestep);
+
+  timer->barrier_stop();
+
+  update->integrate->cleanup();
+
+  // set update->nsteps to ndump for Finish stats to print
+
+  update->nsteps = ndump;
+
+  Finish finish(lmp);
+  finish.end(1);
+
+  update->whichflag = 0;
+  update->firststep = update->laststep = 0;
+  update->beginstep = update->endstep = 0;
+
+  // clean-up
+
+  delete rd;
+}
diff --git a/src/rerun2.h b/src/rerun2.h
new file mode 100644
index 0000000000..fa4e2c49a6
--- /dev/null
+++ b/src/rerun2.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(rerun2,Rerun2)
+
+#else
+
+#ifndef LMP_RERUN2_H
+#define LMP_RERUN2_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class Rerun2 : protected Pointers {
+ public:
+  Rerun2(class LAMMPS *);
+  void command(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Rerun command before simulation box is defined
+
+The rerun command cannot be used before a read_data, read_restart, or
+create_box command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Rerun dump file does not contain requested snapshot
+
+Self-explanatory.
+
+E: Read rerun dump file timestep > specified stop
+
+Self-explanatory.
+
+*/

From 0a4007c55b556d6fd3525bd0666e7e3df401a70b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 26 Oct 2018 17:37:50 -0600
Subject: [PATCH 034/405] add parallel file read capability to ReadDump

---
 src/read_dump.cpp | 946 ++++++++++++++++++++++++++++++++--------------
 src/read_dump.h   |  47 ++-
 src/rerun.cpp     |   2 +-
 3 files changed, 689 insertions(+), 306 deletions(-)

diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 30934f123b..620e84e910 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -43,8 +43,7 @@
 
 using namespace LAMMPS_NS;
 
-#define CHUNK 1024
-#define EPSILON 1.0e-6
+#define CHUNK 16384
 
 // also in reader_native.cpp
 
@@ -65,17 +64,21 @@ ReadDump::ReadDump(LAMMPS *lmp) : Pointers(lmp)
   nfile = 0;
   files = NULL;
 
+  nnew = maxnew = 0;
   nfield = 0;
   fieldtype = NULL;
   fieldlabel = NULL;
   fields = NULL;
+  buf = NULL;
 
   int n = strlen("native") + 1;
   readerstyle = new char[n];
   strcpy(readerstyle,"native");
 
-  reader = NULL;
-  fp = NULL;
+  nreader = 0;
+  readers = NULL;
+  nsnapatoms = NULL;
+  clustercomm = MPI_COMM_NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -90,7 +93,13 @@ ReadDump::~ReadDump()
   delete [] readerstyle;
 
   memory->destroy(fields);
-  delete reader;
+  memory->destroy(buf);
+  
+  for (int i = 0; i < nreader; i++) delete readers[i];
+  delete [] readers;
+  delete [] nsnapatoms;
+
+  MPI_Comm_free(&clustercomm);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -134,13 +143,20 @@ void ReadDump::command(int narg, char **arg)
   bigint natoms_prev = atom->natoms;
   atoms();
 
-  if (me == 0) reader->close_file();
+  if (filereader)
+    for (int i = 0; i < nreader; i++)
+      readers[i]->close_file();
 
   // print out stats
 
-  bigint npurge_all,nreplace_all,ntrim_all,nadd_all;
+  bigint nsnap_all,npurge_all,nreplace_all,ntrim_all,nadd_all;
+
+  bigint tmp = 0;
+  if (filereader)
+    for (int i = 0; i < nreader; i++)
+      tmp += nsnapatoms[i];
+  MPI_Allreduce(&tmp,&nsnap_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
 
-  bigint tmp;
   tmp = npurge;
   MPI_Allreduce(&tmp,&npurge_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
   tmp = nreplace;
@@ -155,7 +171,7 @@ void ReadDump::command(int narg, char **arg)
   if (me == 0) {
     if (screen) {
       fprintf(screen,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
+      fprintf(screen,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);
       fprintf(screen,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
       fprintf(screen,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
       fprintf(screen,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
@@ -164,7 +180,7 @@ void ReadDump::command(int narg, char **arg)
     }
     if (logfile) {
       fprintf(logfile,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
+      fprintf(logfile,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);
       fprintf(logfile,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
       fprintf(logfile,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
       fprintf(logfile,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
@@ -181,10 +197,22 @@ void ReadDump::store_files(int nstr, char **str)
   nfile = nstr;
   files = new char*[nfile];
 
+  // either all or none of files must have '%' wild-card
+
   for (int i = 0; i < nfile; i++) {
     int n = strlen(str[i]) + 1;
     files[i] = new char[n];
     strcpy(files[i],str[i]);
+
+    if (i == 0) {
+      if (strchr(files[i],'%')) multiproc = 1;
+      else multiproc = 0;
+    } else {
+      if (multiproc && !strchr(files[i],'%'))
+        error->all(FLERR,"All read_dump files must be serial or parallel");
+      if (!multiproc && strchr(files[i],'%'))
+        error->all(FLERR,"All read_dump files must be serial or parallel");
+    }
   }
 }
 
@@ -192,18 +220,47 @@ void ReadDump::store_files(int nstr, char **str)
 
 void ReadDump::setup_reader(int narg, char **arg)
 {
-  // allocate snapshot field buffer
+  // setup serial or parallel file reading
+  // multiproc = 0: only one file to read from, only proc 0 is a reader
+  // multiproc_nfile >= nprocs: every proc reads one or more files
+  // multiproc_nfile < nprocs: multiproc_nfile readers, create clusters
+  // see read_dump.h for explanation of these variables
 
-  memory->create(fields,CHUNK,nfield,"read_dump:fields");
+  if (multiproc == 0) {
+    nreader = 1;
+    firstfile = -1;
+    MPI_Comm_dup(world,&clustercomm);
+  } else if (multiproc_nfile >= nprocs) {
+    firstfile = static_cast<int> ((bigint) me * multiproc_nfile/nprocs);
+    int lastfile = static_cast<int> ((bigint) (me+1) * multiproc_nfile/nprocs);
+    nreader = lastfile - firstfile;
+    MPI_Comm_split(world,me,0,&clustercomm);
+  } else if (multiproc_nfile < nprocs) {
+    nreader = 1;
+    int icluster = static_cast<int> ((bigint) me * multiproc_nfile/nprocs);
+    firstfile = icluster;
+    MPI_Comm_split(world,icluster,0,&clustercomm);
+  }
 
-  // create reader class
+  MPI_Comm_rank(clustercomm,&me_cluster);
+  MPI_Comm_size(clustercomm,&nprocs_cluster);
+  if (me_cluster == 0) filereader = 1;
+  else filereader = 0;
+
+  readers = new Reader*[nreader];
+  nsnapatoms = new bigint[nreader];
+
+  // create Nreader reader classes per reader
   // match readerstyle to options in style_reader.h
 
   if (0) return;        // dummy line to enable else-if macro expansion
 
 #define READER_CLASS
 #define ReaderStyle(key,Class) \
-  else if (strcmp(readerstyle,#key) == 0) reader = new Class(lmp);
+  else if (strcmp(readerstyle,#key) == 0) { \
+    for (int i = 0; i < nreader; i++) \
+      readers[i] = new Class(lmp); \
+  }
 #include "style_reader.h"
 #undef READER_CLASS
 
@@ -211,9 +268,11 @@ void ReadDump::setup_reader(int narg, char **arg)
 
   else error->all(FLERR,"Unknown dump reader style");
 
-  // pass any arguments to reader
+  // pass any arguments to readers
 
-  if (narg > 0) reader->settings(narg,arg);
+  if (narg > 0 && filereader)
+    for (int i = 0; i < nreader; i++)
+      readers[i]->settings(narg,arg);
 }
 
 /* ----------------------------------------------------------------------
@@ -228,6 +287,8 @@ bigint ReadDump::seek(bigint nrequest, int exact)
   int ifile,eofflag;
   bigint ntimestep;
 
+  // proc 0 finds the timestep in its first reader
+
   if (me == 0) {
 
     // exit file loop when dump timestep >= nrequest
@@ -235,24 +296,75 @@ bigint ReadDump::seek(bigint nrequest, int exact)
 
     for (ifile = 0; ifile < nfile; ifile++) {
       ntimestep = -1;
-      reader->open_file(files[ifile]);
+      if (multiproc) {
+        char *ptr = strchr(files[ifile],'%');
+        char *multiname = new char[strlen(files[ifile]) + 16];
+        *ptr = '\0';
+        sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
+        *ptr = '%';
+        readers[0]->open_file(multiname);
+        delete [] multiname;
+      } else readers[0]->open_file(files[ifile]);
+
       while (1) {
-        eofflag = reader->read_time(ntimestep);
+        eofflag = readers[0]->read_time(ntimestep);
         if (eofflag) break;
         if (ntimestep >= nrequest) break;
-        reader->skip();
+        readers[0]->skip();
       }
+
       if (ntimestep >= nrequest) break;
-      reader->close_file();
+      readers[0]->close_file();
     }
 
     currentfile = ifile;
     if (ntimestep < nrequest) ntimestep = -1;
     if (exact && ntimestep != nrequest) ntimestep = -1;
-    if (ntimestep < 0) reader->close_file();
   }
 
+  // proc 0 broadcasts timestep and currentfile to all procs
+
   MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
+  MPI_Bcast(&currentfile,1,MPI_INT,0,world);
+
+  // if ntimestep < 0:
+  // all filereader procs close all their files and return
+
+  if (ntimestep < 0) {
+    if (filereader)
+      for (int i = 0; i < nreader; i++)
+        readers[i]->close_file();
+    return ntimestep;
+  }
+
+  // for multiproc mode:
+  // all filereader procs search for same ntimestep in currentfile
+
+  if (multiproc && filereader) {
+    for (int i = 0; i < nreader; i++) {
+      if (me == 0 && i == 0) continue;    // proc 0, reader 0 already found it
+      char *ptr = strchr(files[currentfile],'%');
+      char *multiname = new char[strlen(files[currentfile]) + 16];
+      *ptr = '\0';
+      sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
+      *ptr = '%';
+      readers[i]->open_file(multiname);
+      delete [] multiname;
+
+      bigint step;
+      while (1) {
+        eofflag = readers[i]->read_time(step);
+        if (eofflag) break;
+        if (step == ntimestep) break;
+        readers[i]->skip();
+      }
+
+      if (eofflag) 
+        error->one(FLERR,"Read dump parallel files "
+                   "do not all have same timestep");
+    }
+  }
+
   return ntimestep;
 }
 
@@ -270,6 +382,8 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
   int ifile,eofflag;
   bigint ntimestep;
 
+  // proc 0 finds the timestep in its first reader
+
   if (me == 0) {
 
     // exit file loop when dump timestep matches all criteria
@@ -279,19 +393,34 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
 
     for (ifile = currentfile; ifile < nfile; ifile++) {
       ntimestep = -1;
-      if (ifile != currentfile) reader->open_file(files[ifile]);
+      if (ifile != currentfile) {
+        if (multiproc) {
+          char *ptr = strchr(files[ifile],'%');
+          char *multiname = new char[strlen(files[ifile]) + 16];
+          *ptr = '\0';
+          sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
+          *ptr = '%';
+          readers[0]->open_file(multiname);
+          delete [] multiname;
+        } else readers[0]->open_file(files[ifile]);
+      }
+
       while (1) {
-        eofflag = reader->read_time(ntimestep);
+        eofflag = readers[0]->read_time(ntimestep);
+        if (eofflag) break;
+        if (ntimestep > nlast) break;
+        if (ntimestep <= ncurrent) {
+          readers[0]->skip();
+          continue;
+        }
         if (iskip == nskip) iskip = 0;
         iskip++;
-        if (eofflag) break;
-        if (ntimestep <= ncurrent) break;
-        if (ntimestep > nlast) break;
-        if (nevery && ntimestep % nevery) reader->skip();
-        else if (iskip < nskip) reader->skip();
+        if (nevery && ntimestep % nevery) readers[0]->skip();
+        else if (iskip < nskip) readers[0]->skip();
         else break;
       }
-      if (eofflag) reader->close_file();
+
+      if (eofflag) readers[0]->close_file();
       else break;
     }
 
@@ -299,10 +428,50 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
     if (eofflag) ntimestep = -1;
     if (ntimestep <= ncurrent) ntimestep = -1;
     if (ntimestep > nlast) ntimestep = -1;
-    if (ntimestep < 0) reader->close_file();
   }
 
+  // proc 0 broadcasts timestep and currentfile to all procs
+
   MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
+  MPI_Bcast(&currentfile,1,MPI_INT,0,world);
+
+  // if ntimestep < 0:
+  // all filereader procs close all their files and return
+
+  if (ntimestep < 0) {
+    for (int i = 0; i < nreader; i++)
+      readers[i]->close_file();
+    return ntimestep;
+  }
+
+  // for multiproc mode:
+  // all filereader procs search for same ntimestep in currentfile
+
+  if (multiproc && filereader) {
+    for (int i = 0; i < nreader; i++) {
+      if (me == 0 && i == 0) continue;
+      char *ptr = strchr(files[currentfile],'%');
+      char *multiname = new char[strlen(files[currentfile]) + 16];
+      *ptr = '\0';
+      sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
+      *ptr = '%';
+      readers[i]->open_file(multiname);
+      delete [] multiname;
+
+      bigint step;
+      while (1) {
+        eofflag = readers[i]->read_time(step);
+        if (eofflag) break;
+        if (step == ntimestep) break;
+        readers[i]->skip();
+      }
+
+      if (eofflag) 
+        error->one(FLERR,"Read dump parallel files "
+                   "do not all have same timestep");
+    }
+  }
+
   return ntimestep;
 }
 
@@ -316,15 +485,17 @@ void ReadDump::header(int fieldinfo)
   int triclinic_snap;
   int fieldflag,xflag,yflag,zflag;
 
-  if (me == 0)
-    nsnapatoms = reader->read_header(box,triclinic_snap,
-                                     fieldinfo,nfield,fieldtype,fieldlabel,
-                                     scaleflag,wrapflag,fieldflag,
-                                     xflag,yflag,zflag);
+  if (filereader) {
+    for (int i = 0; i < nreader; i++)
+      nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo,
+                                              nfield,fieldtype,fieldlabel,
+                                              scaleflag,wrapflag,fieldflag,
+                                              xflag,yflag,zflag);
+  }
 
-  MPI_Bcast(&nsnapatoms,1,MPI_LMP_BIGINT,0,world);
-  MPI_Bcast(&triclinic_snap,1,MPI_INT,0,world);
-  MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,world);
+  MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm);
+  MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm);
+  MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm);
 
   // local copy of snapshot box parameters
   // used in xfield,yfield,zfield when converting dump atom to absolute coords
@@ -358,10 +529,10 @@ void ReadDump::header(int fieldinfo)
 
   if (!fieldinfo) return;
 
-  MPI_Bcast(&fieldflag,1,MPI_INT,0,world);
-  MPI_Bcast(&xflag,1,MPI_INT,0,world);
-  MPI_Bcast(&yflag,1,MPI_INT,0,world);
-  MPI_Bcast(&zflag,1,MPI_INT,0,world);
+  MPI_Bcast(&fieldflag,1,MPI_INT,0,clustercomm);
+  MPI_Bcast(&xflag,1,MPI_INT,0,clustercomm);
+  MPI_Bcast(&yflag,1,MPI_INT,0,clustercomm);
+  MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm);
 
   // error check on current vs new box and fields
   // triclinic_snap < 0 means no box info in file
@@ -430,7 +601,9 @@ void ReadDump::header(int fieldinfo)
   }
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   read and process one snapshot of atoms
+------------------------------------------------------------------------- */
 
 void ReadDump::atoms()
 {
@@ -447,8 +620,23 @@ void ReadDump::atoms()
     atom->natoms = 0;
   }
 
-  // to match existing atoms to dump atoms:
+  // read all the snapshot atoms into fields
+  // each proc will own an arbitrary subset of atoms
+
+  read_atoms();
+
+  // migrate old owned atoms to new procs based on atom IDs
+  // not necessary if purged all old atoms or if only 1 proc
+
+  if (!purgeflag && nprocs > 1) migrate_old_atoms();
+
+  // migrate new snapshot atoms to same new procs based on atom IDs
+  // not necessary if purged all old atoms or if only 1 proc
+
+  if (!purgeflag && nprocs > 1) migrate_new_atoms();
+
   // must build map if not a molecular system
+  // this will be needed to match new atoms to old atoms
 
   int mapflag = 0;
   if (atom->map_style == 0) {
@@ -457,52 +645,14 @@ void ReadDump::atoms()
     atom->map_set();
   }
 
-  // uflag[i] = 1 for each owned atom appearing in dump
-  // ucflag = similar flag for each chunk atom, used in process_atoms()
+  // each proc now owns both old and new info for same subset of atoms
+  // update each local atom with new info
 
-  int nlocal = atom->nlocal;
-  memory->create(uflag,nlocal,"read_dump:uflag");
-  for (int i = 0; i < nlocal; i++) uflag[i] = 0;
-  memory->create(ucflag,CHUNK,"read_dump:ucflag");
-  memory->create(ucflag_all,CHUNK,"read_dump:ucflag");
+  process_atoms();
 
-  // read, broadcast, and process atoms from snapshot in chunks
+  // check that atom IDs are valid
 
-  addproc = -1;
-
-  int nchunk;
-  bigint nread = 0;
-  while (nread < nsnapatoms) {
-    nchunk = MIN(nsnapatoms-nread,CHUNK);
-    if (me == 0) reader->read_atoms(nchunk,nfield,fields);
-    MPI_Bcast(&fields[0][0],nchunk*nfield,MPI_DOUBLE,0,world);
-    process_atoms(nchunk);
-    nread += nchunk;
-  }
-
-  // if addflag = YESADD, assign IDs to new snapshot atoms
-
-  if (addflag == YESADD) {
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    if (atom->natoms < 0 || atom->natoms >= MAXBIGINT)
-      error->all(FLERR,"Too many total atoms");
-    if (atom->tag_enable) atom->tag_extend();
-  }
-
-  // if trimflag set, delete atoms not replaced by snapshot atoms
-
-  if (trimflag) {
-    delete_atoms();
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  }
-
-  // can now delete uflag arrays
-
-  memory->destroy(uflag);
-  memory->destroy(ucflag);
-  memory->destroy(ucflag_all);
+  atom->tag_check();
 
   // delete atom map if created it above
   // else reinitialize map for current atoms
@@ -543,209 +693,152 @@ void ReadDump::atoms()
     domain->set_local_box();
   }
 
-  // move atoms back inside simulation box and to new processors
-  // use remap() instead of pbc() in case atoms moved a long distance
-  // adjust image flags of all atoms (old and new) based on current box
-  // use irregular() in case atoms moved a long distance
+  // migrate atoms to their new owing proc, based on atom coords
 
-  double **x = atom->x;
-  imageint *image = atom->image;
-  nlocal = atom->nlocal;
-  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
-
-  if (triclinic) domain->x2lamda(atom->nlocal);
-  domain->reset_box();
-  Irregular *irregular = new Irregular(lmp);
-  irregular->migrate_atoms(1);
-  delete irregular;
-  if (triclinic) domain->lamda2x(atom->nlocal);
-
-  // check that atom IDs are valid
-
-  atom->tag_check();
+  migrate_atoms_by_coords();
 }
 
 /* ----------------------------------------------------------------------
-   process arg list for dump file fields and optional keywords
+   read all the snapshot atoms into fields
+   done in different ways for multiproc no/yes and # of procs < or >= nprocs
+   nnew = # of snapshot atoms this proc stores
 ------------------------------------------------------------------------- */
 
-int ReadDump::fields_and_keywords(int narg, char **arg)
+void ReadDump::read_atoms()
 {
-  // per-field vectors, leave space for ID and TYPE
+  int count,nread,nsend,nrecv,otherproc;
+  bigint nsnap,ntotal,ofirst,olast,rfirst,rlast,lo,hi;
+  MPI_Request request;
+  MPI_Status status;
 
-  fieldtype = new int[narg+2];
-  fieldlabel = new char*[narg+2];
+  // one reader per cluster of procs
+  // each reading proc reads one file and splits data across cluster
+  // cluster can be all procs or a subset
 
-  // add id and type fields as needed
-  // scan ahead to see if "add yes/keep" keyword/value is used
-  // requires extra "type" field from from dump file
+  if (!multiproc || multiproc_nfile < nprocs) {
+    nsnap = nsnapatoms[0];
 
-  int iarg;
-  for (iarg = 0; iarg < narg; iarg++)
-    if (strcmp(arg[iarg],"add") == 0)
-      if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 ||
-                            strcmp(arg[iarg+1],"keep") == 0)) break;
+    if (filereader) {
+      if (!buf) memory->create(buf,CHUNK,nfield,"read_dump:buf");
 
-  nfield = 0;
-  fieldtype[nfield++] = ID;
-  if (iarg < narg) fieldtype[nfield++] = TYPE;
+      otherproc = 0;
+      ofirst = (bigint) otherproc * nsnap/nprocs_cluster;
+      olast = (bigint) (otherproc+1) * nsnap/nprocs_cluster;
+      if (olast-ofirst > MAXSMALLINT) 
+        error->one(FLERR,"Read dump snapshot is too large for a proc");
+      nnew = static_cast<int> (olast - ofirst);
 
-  // parse fields
+      if (nnew > maxnew || maxnew == 0) {
+        memory->destroy(fields);
+        maxnew = MAX(nnew,1);    // avoid NULL ptr
+        memory->create(fields,maxnew,nfield,"read_dump:fields");
+      }
 
-  iarg = 0;
-  while (iarg < narg) {
-    int type = whichtype(arg[iarg]);
-    if (type < 0) break;
-    if (type == Q && !atom->q_flag)
-      error->all(FLERR,"Read dump of atom property that isn't allocated");
-    fieldtype[nfield++] = type;
-    iarg++;
-  }
+      ntotal = 0;
+      while (ntotal < nsnap) {
+        nread = MIN(CHUNK,nsnap-ntotal);
+        readers[0]->read_atoms(nread,nfield,buf);
+        rfirst = ntotal;
+        rlast = ntotal + nread;
 
-  // check for no fields
+        nsend = 0;
+        while (nsend < nread) {
+          lo = MAX(ofirst,rfirst);
+          hi = MIN(olast,rlast);
+          if (otherproc)    // send to otherproc or copy to self
+            MPI_Send(&buf[nsend][0],(hi-lo)*nfield,MPI_DOUBLE,
+                     otherproc,0,clustercomm);
+          else
+            memcpy(&fields[rfirst][0],&buf[nsend][0],
+                   (hi-lo)*nfield*sizeof(double));
+          nsend += hi-lo;
+          if (hi == olast) {
+            otherproc++;
+            ofirst = (bigint) otherproc * nsnap/nprocs_cluster;
+            olast = (bigint) (otherproc+1) * nsnap/nprocs_cluster;
+          }
+        }
 
-  if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE)
-    error->all(FLERR,"Illegal read_dump command");
+        ntotal += nread;
+      }
 
-  if (dimension == 2) {
-    for (int i = 0; i < nfield; i++)
-      if (fieldtype[i] == Z || fieldtype[i] == VZ ||
-          fieldtype[i] == IZ || fieldtype[i] == FZ)
-        error->all(FLERR,"Illegal read_dump command");
-  }
+    } else {
+      ofirst = (bigint) me_cluster * nsnap/nprocs_cluster;
+      olast = (bigint) (me_cluster+1) * nsnap/nprocs_cluster;
+      if (olast-ofirst > MAXSMALLINT) 
+        error->one(FLERR,"Read dump snapshot is too large for a proc");
+      nnew = static_cast<int> (olast - ofirst);
+      if (nnew > maxnew || maxnew == 0) {
+        memory->destroy(fields);
+        maxnew = MAX(nnew,1);     // avoid NULL ptr
+        memory->create(fields,maxnew,nfield,"read_dump:fields");
+      }
 
-  for (int i = 0; i < nfield; i++)
-    for (int j = i+1; j < nfield; j++)
-      if (fieldtype[i] == fieldtype[j])
-        error->all(FLERR,"Duplicate fields in read_dump command");
+      nrecv = 0;
+      while (nrecv < nnew) {
+        MPI_Irecv(&fields[nrecv][0],(nnew-nrecv)*nfield,MPI_DOUBLE,0,0,
+                  clustercomm,&request);
+        MPI_Wait(&request,&status);
+        MPI_Get_count(&status,MPI_DOUBLE,&count);
+        nrecv += count/nfield;
+      }
+    }
 
-  // parse optional args
+  // every proc is a filereader, reads one or more files
+  // each proc keeps all data it reads, no communication required
 
-  boxflag = 1;
-  replaceflag = 1;
-  purgeflag = 0;
-  trimflag = 0;
-  addflag = NOADD;
-  for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL;
-  scaleflag = 0;
-  wrapflag = 1;
+  } else if (multiproc_nfile >= nprocs) {
+    bigint sum = 0;
+    for (int i = 0; i < nreader; i++)
+      sum += nsnapatoms[i];
+    if (sum > MAXSMALLINT) 
+      error->one(FLERR,"Read dump snapshot is too large for a proc");
+    nnew = static_cast<int> (sum);
+    if (nnew > maxnew || maxnew == 0) {
+      memory->destroy(fields);
+      maxnew = MAX(nnew,1);     // avoid NULL ptr
+      memory->create(fields,maxnew,nfield,"read_dump:fields");
+    }
 
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"box") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"replace") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"purge") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"trim") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD;
-      else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD;
-      else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"label") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command");
-      int type = whichtype(arg[iarg+1]);
-      int i;
-      for (i = 0; i < nfield; i++)
-        if (type == fieldtype[i]) break;
-      if (i == nfield) error->all(FLERR,"Illegal read_dump command");
-      int n = strlen(arg[iarg+2]) + 1;
-      fieldlabel[i] = new char[n];
-      strcpy(fieldlabel[i],arg[iarg+2]);
-      iarg += 3;
-    } else if (strcmp(arg[iarg],"scaled") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"wrapped") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"format") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      delete [] readerstyle;
-      int n = strlen(arg[iarg+1]) + 1;
-      readerstyle = new char[n];
-      strcpy(readerstyle,arg[iarg+1]);
-      iarg += 2;
-      break;
-    } else error->all(FLERR,"Illegal read_dump command");
-  }
-
-  if (purgeflag && (replaceflag || trimflag))
-    error->all(FLERR,"If read_dump purges it cannot replace or trim");
-  if (addflag == KEEPADD && atom->tag_enable == 0)
-    error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs");
-
-  return narg-iarg;
+    nnew = 0;
+    for (int i = 0; i < nreader; i++) {
+      nsnap = nsnapatoms[i];
+      ntotal = 0;
+      while (ntotal < nsnap) {
+        nread = MIN(CHUNK,nsnap-ntotal);
+        readers[i]->read_atoms(nread,nfield,&fields[nnew+ntotal]);
+        ntotal += nread;
+      }
+      nnew += nsnap;
+    }
+  }  
 }
 
 /* ----------------------------------------------------------------------
-   check if str is a field argument
-   if yes, return index of which
-   if not, return -1
-------------------------------------------------------------------------- */
-
-int ReadDump::whichtype(char *str)
-{
-  int type = -1;
-  if (strcmp(str,"id") == 0) type = ID;
-  else if (strcmp(str,"type") == 0) type = TYPE;
-  else if (strcmp(str,"x") == 0) type = X;
-  else if (strcmp(str,"y") == 0) type = Y;
-  else if (strcmp(str,"z") == 0) type = Z;
-  else if (strcmp(str,"vx") == 0) type = VX;
-  else if (strcmp(str,"vy") == 0) type = VY;
-  else if (strcmp(str,"vz") == 0) type = VZ;
-  else if (strcmp(str,"q") == 0) type = Q;
-  else if (strcmp(str,"ix") == 0) type = IX;
-  else if (strcmp(str,"iy") == 0) type = IY;
-  else if (strcmp(str,"iz") == 0) type = IZ;
-  else if (strcmp(str,"fx") == 0) type = FX;
-  else if (strcmp(str,"fy") == 0) type = FY;
-  else if (strcmp(str,"fz") == 0) type = FZ;
-  return type;
-}
-
-/* ----------------------------------------------------------------------
-   process each of N atoms in chunk read from dump file
+   update info for each old atom I own based on snapshot info
    if in replace mode and atom ID matches current atom,
      overwrite atom info with fields from dump file
-   if in add mode and atom ID does not match any current atom,
-     create new atom with dump file field values,
-     and assign to a proc in round-robin manner
-   use round-robin method, b/c atom coords may not be inside simulation box
+   if in add mode and atom ID does not match any old atom,
+     create new atom with dump file field values
 ------------------------------------------------------------------------- */
 
-void ReadDump::process_atoms(int n)
+void ReadDump::process_atoms()
 {
   int i,m,ifield,itype;
   int xbox,ybox,zbox;
   tagint mtag;
+  int *updateflag,*newflag;
+
+  // updateflag[i] = flag for old atoms, 1 if updated, else 0
+  // newflag[i] = flag for new atoms, 0 if used to update old atom, else 1
+
+  int nlocal = atom->nlocal;
+  memory->create(updateflag,nlocal,"read_dump:updateflag");
+  for (int i = 0; i < nlocal; i++) updateflag[i] = 0;
+  memory->create(newflag,nnew,"read_dump:newflag");
+  for (int i = 0; i < nnew; i++) newflag[i] = 1;
+
+  // loop over new atoms
 
   double **x = atom->x;
   double **v = atom->v;
@@ -753,11 +846,9 @@ void ReadDump::process_atoms(int n)
   double **f = atom->f;
   tagint *tag = atom->tag;
   imageint *image = atom->image;
-  int nlocal = atom->nlocal;
   tagint map_tag_max = atom->map_tag_max;
 
-  for (i = 0; i < n; i++) {
-    ucflag[i] = 0;
+  for (i = 0; i < nnew; i++) {
 
     // check if new atom matches one I own
     // setting m = -1 forces new atom not to match
@@ -769,8 +860,8 @@ void ReadDump::process_atoms(int n)
     else m = -1;
     if (m < 0 || m >= nlocal) continue;
 
-    ucflag[i] = 1;
-    uflag[m] = 1;
+    updateflag[m] = 1;
+    newflag[i] = 0;
 
     if (replaceflag) {
       nreplace++;
@@ -838,12 +929,39 @@ void ReadDump::process_atoms(int n)
     }
   }
 
-  // create any atoms in chunk that no processor owned
-  // add atoms in round-robin sequence on processors
-  // cannot do it geometrically b/c dump coords may not be in simulation box
-  // check that dump file snapshot has atom type field
+  // if trimflag set, delete atoms not updated by snapshot atoms
 
-  if (addflag == NOADD) return;
+  if (trimflag) {
+    AtomVec *avec = atom->avec;
+
+    int i = 0;
+    while (i < nlocal) {
+      if (!updateflag[i]) {
+        avec->copy(nlocal-1,i,1);
+        updateflag[i] = updateflag[nlocal-1];
+        nlocal--;
+        ntrim++;
+      } else i++;
+    }
+    
+    atom->nlocal = nlocal;
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
+  // done if cannot add new atoms
+
+  if (addflag == NOADD) {
+    memory->destroy(updateflag);
+    memory->destroy(newflag);
+    return;
+  }
+
+  // ----------------------------------------------------
+  // create new atoms for dump file atoms with ID that matches no old atom
+  // ----------------------------------------------------
+
+  // first check that dump file snapshot has atom type field
 
   int tflag = 0;
   for (ifield = 0; ifield < nfield; ifield++)
@@ -851,19 +969,11 @@ void ReadDump::process_atoms(int n)
   if (!tflag)
     error->all(FLERR,"Cannot add atoms if dump file does not store atom type");
 
-  MPI_Allreduce(ucflag,ucflag_all,n,MPI_INT,MPI_SUM,world);
-
   int nlocal_previous = atom->nlocal;
   double one[3];
 
-  for (i = 0; i < n; i++) {
-    if (ucflag_all[i]) continue;
-
-    // each processor adds every Pth atom
-
-    addproc++;
-    if (addproc == nprocs) addproc = 0;
-    if (addproc != me) continue;
+  for (i = 0; i < nnew; i++) {
+    if (!newflag[i]) continue;
 
     // create type and coord fields from dump file
     // coord = 0.0 unless corresponding dump file field was specified
@@ -932,7 +1042,7 @@ void ReadDump::process_atoms(int n)
         break;
       }
 
-      // replace image flag in case changed by ix,iy,iz fields
+      // reset image flag in case changed by ix,iy,iz fields
 
       image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
         (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
@@ -940,31 +1050,283 @@ void ReadDump::process_atoms(int n)
     }
   }
 
+  // if addflag = YESADD
+  // assign consistent IDs to new snapshot atoms across all procs
+
+  if (addflag == YESADD) {
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    if (atom->natoms < 0 || atom->natoms >= MAXBIGINT)
+      error->all(FLERR,"Too many total atoms");
+    if (atom->tag_enable) atom->tag_extend();
+  }
+
   // init per-atom fix/compute/variable values for created atoms
 
   atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+
+  // free allocated vectors
+
+  memory->destroy(updateflag);
+  memory->destroy(newflag);
+
 }
 
 /* ----------------------------------------------------------------------
-   delete atoms not flagged as replaced by dump atoms
+   migrate old atoms to new procs based on atom IDs
+   use migrate_atoms() with explicit processor assignments
 ------------------------------------------------------------------------- */
 
-void ReadDump::delete_atoms()
+void ReadDump::migrate_old_atoms()
 {
-  AtomVec *avec = atom->avec;
+  tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
-  int i = 0;
-  while (i < nlocal) {
-    if (uflag[i] == 0) {
-      avec->copy(nlocal-1,i,1);
-      uflag[i] = uflag[nlocal-1];
-      nlocal--;
-      ntrim++;
-    } else i++;
+  int *procassign;
+  memory->create(procassign,nlocal,"read_dump:procassign");
+  for (int i = 0; i < nlocal; i++)
+    procassign[i] = tag[i] % nprocs;
+
+  Irregular *irregular = new Irregular(lmp);
+  irregular->migrate_atoms(1,1,procassign);
+  delete irregular;
+
+  memory->destroy(procassign);
+}
+
+/* ----------------------------------------------------------------------
+   migrate new atoms to same new procs based on atom IDs
+------------------------------------------------------------------------- */
+
+void ReadDump::migrate_new_atoms()
+{
+  tagint mtag;
+  int *procassign;
+  double **newfields;
+
+  memory->create(procassign,nnew,"read_dump:procassign");
+  for (int i = 0; i < nnew; i++) {
+    mtag = static_cast<tagint> (fields[i][0]);
+    procassign[i] = mtag % nprocs;
   }
 
-  atom->nlocal = nlocal;
+  Irregular *irregular = new Irregular(lmp);
+  int nrecv = irregular->create_data(nnew,procassign,1);
+  int newmaxnew = MAX(nrecv,maxnew);
+  newmaxnew = MAX(newmaxnew,1);    // avoid NULL ptr
+  memory->create(newfields,newmaxnew,nfield,"read_dump:newfields");
+  irregular->exchange_data((char *) &fields[0][0],nfield*sizeof(double),
+                           (char *) &newfields[0][0]);
+  irregular->destroy_data();
+  delete irregular;
+
+  memory->destroy(fields);
+  memory->destroy(procassign);
+
+  // point fields at newfields
+
+  fields = newfields;
+  maxnew = newmaxnew;
+  nnew = nrecv;
+}
+
+/* ----------------------------------------------------------------------
+   migrate final atoms to new procs based on atom coords
+   use migrate_atoms() with implicit processor assignments based on atom coords
+   move atoms back inside simulation box and to new processors
+   use remap() instead of pbc() in case atoms moved a long distance
+   adjust image flags of all atoms (old and new) based on current box
+------------------------------------------------------------------------- */
+
+void ReadDump::migrate_atoms_by_coords()
+{
+  double **x = atom->x;
+  imageint *image = atom->image;
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
+
+  if (triclinic) domain->x2lamda(atom->nlocal);
+  domain->reset_box();
+  Irregular *irregular = new Irregular(lmp);
+  irregular->migrate_atoms(1);
+  delete irregular;
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   process arg list for dump file fields and optional keywords
+------------------------------------------------------------------------- */
+
+int ReadDump::fields_and_keywords(int narg, char **arg)
+{
+  // per-field vectors, leave space for ID and TYPE
+
+  fieldtype = new int[narg+2];
+  fieldlabel = new char*[narg+2];
+
+  // add id and type fields as needed
+  // scan ahead to see if "add yes/keep" keyword/value is used
+  // requires extra "type" field from from dump file
+
+  int iarg;
+  for (iarg = 0; iarg < narg; iarg++)
+    if (strcmp(arg[iarg],"add") == 0)
+      if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 ||
+                            strcmp(arg[iarg+1],"keep") == 0)) break;
+
+  nfield = 0;
+  fieldtype[nfield++] = ID;
+  if (iarg < narg) fieldtype[nfield++] = TYPE;
+
+  // parse fields
+
+  iarg = 0;
+  while (iarg < narg) {
+    int type = whichtype(arg[iarg]);
+    if (type < 0) break;
+    if (type == Q && !atom->q_flag)
+      error->all(FLERR,"Read dump of atom property that isn't allocated");
+    fieldtype[nfield++] = type;
+    iarg++;
+  }
+
+  // check for no fields
+
+  if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE)
+    error->all(FLERR,"Illegal read_dump command");
+
+  if (dimension == 2) {
+    for (int i = 0; i < nfield; i++)
+      if (fieldtype[i] == Z || fieldtype[i] == VZ ||
+          fieldtype[i] == IZ || fieldtype[i] == FZ)
+        error->all(FLERR,"Illegal read_dump command");
+  }
+
+  for (int i = 0; i < nfield; i++)
+    for (int j = i+1; j < nfield; j++)
+      if (fieldtype[i] == fieldtype[j])
+        error->all(FLERR,"Duplicate fields in read_dump command");
+
+  // parse optional args
+
+  multiproc_nfile = 0;
+  boxflag = 1;
+  replaceflag = 1;
+  purgeflag = 0;
+  trimflag = 0;
+  addflag = NOADD;
+  for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL;
+  scaleflag = 0;
+  wrapflag = 1;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"nfile") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      multiproc_nfile = force->inumeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"box") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"replace") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"purge") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"trim") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"add") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD;
+      else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD;
+      else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"label") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command");
+      int type = whichtype(arg[iarg+1]);
+      int i;
+      for (i = 0; i < nfield; i++)
+        if (type == fieldtype[i]) break;
+      if (i == nfield) error->all(FLERR,"Illegal read_dump command");
+      int n = strlen(arg[iarg+2]) + 1;
+      fieldlabel[i] = new char[n];
+      strcpy(fieldlabel[i],arg[iarg+2]);
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"scaled") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"wrapped") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0;
+      else error->all(FLERR,"Illegal read_dump command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"format") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      delete [] readerstyle;
+      int n = strlen(arg[iarg+1]) + 1;
+      readerstyle = new char[n];
+      strcpy(readerstyle,arg[iarg+1]);
+      iarg += 2;
+      break;
+    } else error->all(FLERR,"Illegal read_dump command");
+  }
+
+  if (multiproc == 0 && multiproc_nfile)
+    error->all(FLERR,"Dump file is not a multi-proc file");
+  if (multiproc && multiproc_nfile == 0)
+    error->all(FLERR,"Dump file is a multi-proc file");
+
+  if (purgeflag && (replaceflag || trimflag))
+    error->all(FLERR,"If read_dump purges it cannot replace or trim");
+  if (addflag == KEEPADD && atom->tag_enable == 0)
+    error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs");
+
+  return narg-iarg;
+}
+
+/* ----------------------------------------------------------------------
+   check if str is a field argument
+   if yes, return index of which
+   if not, return -1
+------------------------------------------------------------------------- */
+
+int ReadDump::whichtype(char *str)
+{
+  int type = -1;
+  if (strcmp(str,"id") == 0) type = ID;
+  else if (strcmp(str,"type") == 0) type = TYPE;
+  else if (strcmp(str,"x") == 0) type = X;
+  else if (strcmp(str,"y") == 0) type = Y;
+  else if (strcmp(str,"z") == 0) type = Z;
+  else if (strcmp(str,"vx") == 0) type = VX;
+  else if (strcmp(str,"vy") == 0) type = VY;
+  else if (strcmp(str,"vz") == 0) type = VZ;
+  else if (strcmp(str,"q") == 0) type = Q;
+  else if (strcmp(str,"ix") == 0) type = IX;
+  else if (strcmp(str,"iy") == 0) type = IY;
+  else if (strcmp(str,"iz") == 0) type = IZ;
+  else if (strcmp(str,"fx") == 0) type = FX;
+  else if (strcmp(str,"fy") == 0) type = FY;
+  else if (strcmp(str,"fz") == 0) type = FZ;
+  return type;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/read_dump.h b/src/read_dump.h
index eb70b99808..73cb0a8995 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -22,6 +22,7 @@ CommandStyle(read_dump,ReadDump)
 #ifndef LMP_READ_DUMP_H
 #define LMP_READ_DUMP_H
 
+#include <mpi.h>
 #include <cstdio>
 #include "pointers.h"
 
@@ -43,15 +44,26 @@ class ReadDump : protected Pointers {
 
 private:
   int me,nprocs;
-  FILE *fp;
 
-  int dimension;
+  char **files;            // list of input dump files to process
+  int nfile;               // # of dump files to process (each may be parallel)
+  int currentfile;         // current open file (0 to nfile-1)
+
+  MPI_Comm clustercomm;    // comm for proc cluster that reads/shares a file
+  int me_cluster,nprocs_cluster;  // proc ID and count for my read cluster
+
+  int multiproc;           // 0 = each dump file is a single file
+                           // 1 = each dump file is parallel (multiple files)
+  int multiproc_nfile;     // number of parallel files in one dump file
+
+  int nreader;             // # of parallel dump files read by my cluster
+  int firstfile;           // index of 1st dump file my cluster reads
+                           //   (0 to multiproc_nfile-1)
+  int filereader;          // 1 if this proc reads from a dump file(s)
+
+  int dimension;           // same as in Domain
   int triclinic;
 
-  int nfile;               // # of dump files to process
-  char **files;            // list of file names
-  int currentfile;         // currently open file
-
   int boxflag;             // overwrite simulation with dump file box params
   int replaceflag,addflag; // flags for processing dump snapshot atoms
   int trimflag,purgeflag;
@@ -59,10 +71,13 @@ private:
   int wrapflag;            // user 0/1 if dump file coords are unwrapped/wrapped
   char *readerstyle;       // style of dump files to read
 
+  int nnew;                // # of dump file atoms this proc owns
   int nfield;              // # of fields to extract from dump file
   int *fieldtype;          // type of each field = X,VY,IZ,etc
   char **fieldlabel;       // user specified label for field
   double **fields;         // per-atom field values
+  int maxnew;              // allocation size of fields array
+  double **buf;            // read buffer
 
   int scaled;              // 0/1 if dump file coords are unscaled/scaled
   int wrapped;             // 0/1 if dump file coords are unwrapped/wrapped
@@ -71,20 +86,26 @@ private:
   double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;  // dump snapshot box params
   double xprd,yprd,zprd;
 
-  bigint nsnapatoms;        // # of atoms in dump file shapshot
+  bigint *nsnapatoms;       // # of atoms in one snapshot from 
+                            //   one (parallel) dump file
+                            // nreader-length vector b/c a reader proc
+                            //   may read from multiple parallel dump files
 
   int npurge,nreplace,ntrim,nadd;     // stats on processed atoms
-  int addproc;                        // proc that should add next atom
   int yindex,zindex;                  // field index for Y,Z coords
 
-  int *uflag;               // set to 1 if snapshot atom matches owned atom
-  int *ucflag,*ucflag_all;  // set to 1 if snapshot chunk atom was processed
+  class Reader **readers;   // class that reads a dump file
+                            // nreader-length list of readers if proc reads
+                            //   from multiple parallel dump files
 
-  class Reader *reader;           // class that reads dump file
+  void read_atoms();
+  void process_atoms();
+  void migrate_old_atoms();
+  void migrate_new_atoms();
+  void migrate_atoms_by_coords();
 
+  void setup_multiproc();
   int whichtype(char *);
-  void process_atoms(int);
-  void delete_atoms();
 
   double xfield(int, int);
   double yfield(int, int);
diff --git a/src/rerun.cpp b/src/rerun.cpp
index f8a37b5946..063ea882c2 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -57,7 +57,7 @@ void Rerun::command(int narg, char **arg)
   if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command");
 
   // parse optional args up until "dump"
-  // user MAXBIGINT -1 so Output can add 1 to it and still be a big int
+  // use MAXBIGINT -1 so Output can add 1 to it and still be a big int
 
   bigint first = 0;
   bigint last = MAXBIGINT - 1;

From a2671f8943cf15f96555cf4e840ef45f5a5f5d37 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 26 Oct 2018 18:06:34 -0600
Subject: [PATCH 035/405] doc files for new parallel dump file read capability

---
 doc/src/read_dump.txt | 18 ++++++++++++++----
 doc/src/rerun.txt     | 25 ++++++++++++++++++-------
 2 files changed, 32 insertions(+), 11 deletions(-)

diff --git a/doc/src/read_dump.txt b/doc/src/read_dump.txt
index db9cfca825..9d2f0a39dc 100644
--- a/doc/src/read_dump.txt
+++ b/doc/src/read_dump.txt
@@ -22,7 +22,8 @@ field = {x} or {y} or {z} or {vx} or {vy} or {vz} or {q} or {ix} or {iy} or {iz}
   {ix},{iy},{iz} = image flags in each dimension
   {fx},{fy},{fz} = force components :pre
 zero or more keyword/value pairs may be appended :l
-keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
+keyword = {nfile} or {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
+  {nfile} value = Nfiles = how many parallel dump files exist
   {box} value = {yes} or {no} = replace simulation box with dump box
   {replace} value = {yes} or {no} = overwrite atoms with dump atoms
   {purge} value = {yes} or {no} = delete all atoms before adding dump atoms
@@ -85,9 +86,18 @@ command, after the dump snapshot is read.
 
 If the dump filename specified as {file} ends with ".gz", the dump
 file is read in gzipped format.  You cannot (yet) read a dump file
-that was written in binary format with a ".bin" suffix, or to multiple
-files via the "%" option in the dump file name.  See the
-"dump"_dump.html command for details.
+that was written in binary format with a ".bin" suffix.
+
+You can read dump files that were written (in parallel) to multiple
+files via the "%" wild-card character in the dump file name.  If any
+specified dump file name contains a "%", they must all contain it.
+See the "dump"_dump.html command for details.
+The "%" wild-card character is only supported by the {native} format
+for dump files, described next.
+
+If reading parallel dump files, you must also use the {nfile} keyword
+to tell LAMMPS how many parallel files exist, via its specified
+{Nfiles} value.
 
 The format of the dump file is selected through the {format} keyword.
 If specified, it must be the last keyword used, since all remaining
diff --git a/doc/src/rerun.txt b/doc/src/rerun.txt
index 71ad464bb0..fa9626dbb2 100644
--- a/doc/src/rerun.txt
+++ b/doc/src/rerun.txt
@@ -89,12 +89,23 @@ this auxiliary information should be defined in the usual way, e.g. in
 a data file read in by a "read_data"_read_data.html command, before
 using the rerun command.
 
+Also note that the frequency of thermodynamic or dump output from the
+rerun simulation will depend on settings made in the rerun script, the
+same as for output from any LAMMPS simulation.  See further info below
+as to what that means if the timesteps for snapshots read from dump
+files do not match the specified output frequency.
+
 :line
 
 If more than one dump file is specified, the dump files are read one
 after the other.  It is assumed that snapshot timesteps will be in
 ascending order.  If a snapshot is encountered that is not in
-ascending order, it will cause the rerun command to complete.
+ascending order, it will skip the snapshot until it reads one that is.
+This allows skipping of a duplicate snapshot (same timestep),
+e.g. that appeared at the end of one file and beginning of the next.
+However if you specify a series of dump files in an incorrect order
+(with respect to the timesteps they contain), you may skip large
+numbers of snapshots
 
 The {first}, {last}, {every}, {skip} keywords determine which
 snapshots are read from the dump file(s).  Snapshots are skipped until
@@ -177,12 +188,12 @@ a timestep it expects to be, LAMMPS will flag an error.
 
 The various forms of LAMMPS output, as defined by the
 "thermo_style"_thermo_style.html, "thermo"_thermo.html,
-"dump"_dump.html, and "restart"_restart.html commands occur on
-specific timesteps.  If successive dump snapshots skip those
-timesteps, then no output will be produced.  E.g. if you request
-thermodynamic output every 100 steps, but the dump file snapshots are
-every 1000 steps, then you will only see thermodynamic output every
-1000 steps.
+"dump"_dump.html, and "restart"_restart.html commands occur with
+specified frequency, e.g. every N steps.  If the timestep for a dump
+snapshot is not a multiple of N, then it will be read and processed,
+but no output will be produced.  If you want output for every dump
+snapshot, you can simply use N=1 for an output frequency, e.g. for
+thermodyanmic output or new dump file output.
 
 :line
 

From 762a4b97acce6917fd8335b2593ed66396c7a68f Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 30 Oct 2018 21:54:59 -0500
Subject: [PATCH 036/405] Revert "pair_kim - no need to comm vatom() values"

This reverts commit 9962f941e674e3dd18e76dec4ba5017e98832513.
---
 src/KIM/pair_kim.cpp | 86 +++++++++++++++++++++++++++++++++++++++++---
 1 file changed, 81 insertions(+), 5 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index eca3f6f1d7..1bd21884eb 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -486,8 +486,8 @@ void PairKIM::init_style()
 
    }
 
-   // make sure comm_reverse expects (at most) 3 values when newton is off
-   if (!lmps_using_newton) comm_reverse_off = 3;
+   // make sure comm_reverse expects (at most) 9 values when newton is off
+   if (!lmps_using_newton) comm_reverse_off = 9;
 
    // request full neighbor
    for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
@@ -553,7 +553,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 
    m = 0;
    last = first + n;
-   if (kim_model_support_for_forces != notSupported)
+   if ((kim_model_support_for_forces != notSupported) &&
+       ((vflag_atom == 0) ||
+        (kim_model_support_for_particleVirial == notSupported)))
    {
       for (i = first; i < last; i++)
       {
@@ -563,6 +565,42 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
+   else if ((kim_model_support_for_forces != notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
+   {
+      double *va=&(vatom[0][0]);
+      for (i = first; i < last; i++)
+      {
+         buf[m++] = fp[3*i+0];
+         buf[m++] = fp[3*i+1];
+         buf[m++] = fp[3*i+2];
+
+         buf[m++] = va[6*i+0];
+         buf[m++] = va[6*i+1];
+         buf[m++] = va[6*i+2];
+         buf[m++] = va[6*i+3];
+         buf[m++] = va[6*i+4];
+         buf[m++] = va[6*i+5];
+      }
+      return m;
+   }
+   else if ((kim_model_support_for_forces == notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
+   {
+      double *va=&(vatom[0][0]);
+      for (i = first; i < last; i++)
+      {
+         buf[m++] = va[6*i+0];
+         buf[m++] = va[6*i+1];
+         buf[m++] = va[6*i+2];
+         buf[m++] = va[6*i+3];
+         buf[m++] = va[6*i+4];
+         buf[m++] = va[6*i+5];
+      }
+      return m;
+   }
    else
       return 0;
 }
@@ -578,7 +616,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
    fp = &(atom->f[0][0]);
 
    m = 0;
-   if (kim_model_support_for_forces != notSupported)
+   if ((kim_model_support_for_forces != notSupported) &&
+       ((vflag_atom == 0) ||
+        (kim_model_support_for_particleVirial == notSupported)))
    {
       for (i = 0; i < n; i++)
       {
@@ -588,6 +628,42 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          fp[3*j+2]+= buf[m++];
       }
    }
+   else if ((kim_model_support_for_forces != notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
+   {
+      double *va=&(vatom[0][0]);
+      for (i = 0; i < n; i++)
+      {
+         j = list[i];
+         fp[3*j+0]+= buf[m++];
+         fp[3*j+1]+= buf[m++];
+         fp[3*j+2]+= buf[m++];
+
+         va[j*6+0]+=buf[m++];
+         va[j*6+1]+=buf[m++];
+         va[j*6+2]+=buf[m++];
+         va[j*6+3]+=buf[m++];
+         va[j*6+4]+=buf[m++];
+         va[j*6+5]+=buf[m++];
+      }
+   }
+   else if ((kim_model_support_for_forces == notSupported) &&
+            (vflag_atom == 1) &&
+            (kim_model_support_for_particleVirial != notSupported))
+   {
+      double *va=&(vatom[0][0]);
+      for (i = 0; i < n; i++)
+      {
+         j = list[i];
+         va[j*6+0]+=buf[m++];
+         va[j*6+1]+=buf[m++];
+         va[j*6+2]+=buf[m++];
+         va[j*6+3]+=buf[m++];
+         va[j*6+4]+=buf[m++];
+         va[j*6+5]+=buf[m++];
+      }
+   }
    else
       ;// do nothing
 
@@ -809,7 +885,7 @@ void PairKIM::set_argument_pointers()
   }
   else if (kim_model_support_for_particleVirial != notSupported)
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleVirial,
+    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
                                                      &(vatom[0][0]));
   }
 

From 8dd3bce7c5ae65d56a9c1281d55fa94a683a2e47 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 1 Nov 2018 19:33:52 -0500
Subject: [PATCH 037/405] Update to C KIM_API bindings

---
 src/KIM/pair_kim.cpp | 320 ++++++++++++++++++++++++-------------------
 src/KIM/pair_kim.h   |  28 ++--
 2 files changed, 195 insertions(+), 153 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 1bd21884eb..072c3a6296 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -50,7 +50,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
+   Designed for use with the kim-api-v2.0.0-beta.2 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <cstring>
@@ -82,17 +82,17 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    lmps_unique_elements(NULL),
    lmps_num_unique_elements(0),
    lmps_units(METAL),
-   lengthUnit(KIM::LENGTH_UNIT::unused),
-   energyUnit(KIM::ENERGY_UNIT::unused),
-   chargeUnit(KIM::CHARGE_UNIT::unused),
-   temperatureUnit(KIM::TEMPERATURE_UNIT::unused),
-   timeUnit(KIM::TIME_UNIT::unused),
+   lengthUnit(KIM_LENGTH_UNIT_unused),
+   energyUnit(KIM_ENERGY_UNIT_unused),
+   chargeUnit(KIM_CHARGE_UNIT_unused),
+   temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
+   timeUnit(KIM_TIME_UNIT_unused),
    pkim(NULL),
    pargs(NULL),
-   kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
-   kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
-   kim_model_support_for_particleEnergy(KIM::SUPPORT_STATUS::notSupported),
-   kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
+   kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
+   kim_model_support_for_forces(KIM_SUPPORT_STATUS_notSupported),
+   kim_model_support_for_particleEnergy(KIM_SUPPORT_STATUS_notSupported),
+   kim_model_support_for_particleVirial(KIM_SUPPORT_STATUS_notSupported),
    lmps_local_tot_num_atoms(0),
    kim_global_influence_distance(0.0),
    kim_number_of_neighbor_lists(0),
@@ -205,13 +205,14 @@ void PairKIM::compute(int eflag , int vflag)
       lmps_maxalloc = atom->nmax;
       memory->create(kim_particleSpecies,lmps_maxalloc,
                      "pair:kim_particleSpecies");
-      int kimerror = pargs->SetArgumentPointer(
-          KIM::COMPUTE_ARGUMENT_NAME::particleSpeciesCodes,
+      int kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
+          KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes,
           kim_particleSpecies);
       memory->create(kim_particleContributing,lmps_maxalloc,
                      "pair:kim_particleContributing");
-      kimerror = kimerror || pargs->SetArgumentPointer(
-          KIM::COMPUTE_ARGUMENT_NAME::particleContributing,
+      kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger(
+          pargs,
+          KIM_COMPUTE_ARGUMENT_NAME_particleContributing,
           kim_particleContributing);
       if (kimerror)
         error->all(
@@ -240,7 +241,7 @@ void PairKIM::compute(int eflag , int vflag)
    lmps_local_tot_num_atoms = (int) nall;
 
    // compute via KIM model
-   kimerror = pkim->Compute(pargs);
+   kimerror = KIM_Model_Compute(pkim, pargs);
    if (kimerror) error->all(FLERR,"KIM Compute returned error");
 
    // compute virial before reverse comm!
@@ -256,8 +257,9 @@ void PairKIM::compute(int eflag , int vflag)
    }
 
    if ((vflag_atom) &&
-       (kim_model_support_for_particleVirial !=
-        KIM::SUPPORT_STATUS::notSupported))
+       KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                  KIM_SUPPORT_STATUS_notSupported)
+      )
    {  // flip sign and order of virial if KIM is computing it
       double tmp;
       for (int i = 0; i < nall; ++i)
@@ -438,8 +440,9 @@ void PairKIM::coeff(int narg, char **arg)
       int kimerror;
       int supported;
       int code;
-      kimerror = pkim->GetSpeciesSupportAndCode(
-          KIM::SpeciesName(lmps_unique_elements[i]),
+      kimerror = KIM_Model_GetSpeciesSupportAndCode(
+          pkim,
+          KIM_SpeciesName_FromString(lmps_unique_elements[i]),
           &supported,
           &code);
       if (supported)
@@ -545,17 +548,18 @@ double PairKIM::init_one(int i, int j)
 
 int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 {
-  using namespace KIM::SUPPORT_STATUS;
-
    int i,m,last;
    double *fp;
    fp = &(atom->f[0][0]);
 
    m = 0;
    last = first + n;
-   if ((kim_model_support_for_forces != notSupported) &&
+   if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                  KIM_SUPPORT_STATUS_notSupported)
+       &&
        ((vflag_atom == 0) ||
-        (kim_model_support_for_particleVirial == notSupported)))
+        KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                                KIM_SUPPORT_STATUS_notSupported)))
    {
       for (i = first; i < last; i++)
       {
@@ -565,9 +569,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
-   else if ((kim_model_support_for_forces != notSupported) &&
+   else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                       KIM_SUPPORT_STATUS_notSupported) &&
             (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
+            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                       KIM_SUPPORT_STATUS_notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = first; i < last; i++)
@@ -585,9 +591,12 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
       }
       return m;
    }
-   else if ((kim_model_support_for_forces == notSupported) &&
+   else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                                    KIM_SUPPORT_STATUS_notSupported)
+            &&
             (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
+            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                       KIM_SUPPORT_STATUS_notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = first; i < last; i++)
@@ -609,16 +618,17 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 
 void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  using namespace KIM::SUPPORT_STATUS;
-
    int i,j,m;
    double *fp;
    fp = &(atom->f[0][0]);
 
    m = 0;
-   if ((kim_model_support_for_forces != notSupported) &&
+   if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                  KIM_SUPPORT_STATUS_notSupported)
+       &&
        ((vflag_atom == 0) ||
-        (kim_model_support_for_particleVirial == notSupported)))
+        KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                                KIM_SUPPORT_STATUS_notSupported)))
    {
       for (i = 0; i < n; i++)
       {
@@ -628,9 +638,12 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          fp[3*j+2]+= buf[m++];
       }
    }
-   else if ((kim_model_support_for_forces != notSupported) &&
+   else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                       KIM_SUPPORT_STATUS_notSupported)
+            &&
             (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
+            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                       KIM_SUPPORT_STATUS_notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = 0; i < n; i++)
@@ -648,9 +661,12 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
          va[j*6+5]+=buf[m++];
       }
    }
-   else if ((kim_model_support_for_forces == notSupported) &&
+   else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                                    KIM_SUPPORT_STATUS_notSupported)
+            &&
             (vflag_atom == 1) &&
-            (kim_model_support_for_particleVirial != notSupported))
+            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                       KIM_SUPPORT_STATUS_notSupported))
    {
       double *va=&(vatom[0][0]);
       for (i = 0; i < n; i++)
@@ -741,11 +757,11 @@ void PairKIM::kim_free()
 
    if (kim_init_ok)
    {
-     int kimerror = pkim->ComputeArgumentsDestroy(&pargs);
+     int kimerror = KIM_Model_ComputeArgumentsDestroy(pkim, &pargs);
      if (kimerror)
        error->all(FLERR,"Unable to destroy Compute Arguments Object");
 
-     KIM::Model::Destroy(&pkim);
+     KIM_Model_Destroy(&pkim);
    }
    kim_init_ok = false;
 
@@ -760,8 +776,8 @@ void PairKIM::kim_init()
 
    // initialize KIM model
    int requestedUnitsAccepted;
-   kimerror = KIM::Model::Create(
-       KIM::NUMBERING::zeroBased,
+   kimerror = KIM_Model_Create(
+       KIM_NUMBERING_zeroBased,
        lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit,
        kim_modelname,
        &requestedUnitsAccepted,
@@ -773,10 +789,10 @@ void PairKIM::kim_init()
        error->all(FLERR,"KIM Model did not accept the requested unit system");
      }
 
-     kimerror = pkim->ComputeArgumentsCreate(&pargs);
+     kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
      if (kimerror)
      {
-       KIM::Model::Destroy(&pkim);
+       KIM_Model_Destroy(&pkim);
        error->all(FLERR,"KIM ComputeArgumentsCreate failed");
      }
      else
@@ -788,8 +804,9 @@ void PairKIM::kim_init()
    // determine KIM Model capabilities (used in this function below)
    set_kim_model_has_flags();
 
-   pkim->GetInfluenceDistance(&kim_global_influence_distance);
-   pkim->GetNeighborListPointers(
+   KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance);
+   KIM_Model_GetNeighborListPointers(
+       pkim,
        &kim_number_of_neighbor_lists,
        &kim_cutoff_values,
        &modelWillNotRequestNeighborsOfNoncontributingParticles);
@@ -800,18 +817,19 @@ void PairKIM::kim_init()
    }
    neighborLists = new NeighList*[kim_number_of_neighbor_lists];
 
-   kimerror = pargs->SetArgumentPointer(
-       KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
+   kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
+       KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
        &lmps_local_tot_num_atoms);
-   if (kim_model_support_for_energy != KIM::SUPPORT_STATUS::notSupported)
-     kimerror = kimerror || pargs->SetArgumentPointer(
-         KIM::COMPUTE_ARGUMENT_NAME::partialEnergy,
+   if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
+                                  KIM_SUPPORT_STATUS_notSupported))
+     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
+         KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
          &(eng_vdwl));
 
-   kimerror = pargs->SetCallbackPointer(
-       KIM::COMPUTE_CALLBACK_NAME::GetNeighborList,
-       KIM::LANGUAGE_NAME::cpp,
-       reinterpret_cast<KIM::Function *>(get_neigh),
+   kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
+       KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
+       KIM_LANGUAGE_NAME_cpp,
+       reinterpret_cast<KIM_Function *>(get_neigh),
        reinterpret_cast<void *>(this));
 
    if (kimerror)
@@ -824,14 +842,14 @@ void PairKIM::kim_init()
 
 void PairKIM::set_argument_pointers()
 {
-  using namespace KIM::COMPUTE_ARGUMENT_NAME;
-  using namespace KIM::SUPPORT_STATUS;
-
   int kimerror;
-  kimerror = pargs->SetArgumentPointer(coordinates, &(atom->x[0][0]));
+  kimerror = KIM_ComputeArguments_SetArgumentPointerDouble(
+      pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));
 
   // Set KIM pointer appropriately for particalEnergy
-  if ((kim_model_support_for_particleEnergy == required) && (eflag_atom != 1))
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
+                              KIM_SUPPORT_STATUS_required)
+      && (eflag_atom != 1))
   {
     // reallocate per-atom energy array if necessary
     if (atom->nmax > maxeatom)
@@ -841,33 +859,41 @@ void PairKIM::set_argument_pointers()
       memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom");
     }
   }
-  if ((kim_model_support_for_particleEnergy == optional) && (eflag_atom != 1))
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
+                              KIM_SUPPORT_STATUS_optional)
+      && (eflag_atom != 1))
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(
-        partialParticleEnergy,
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs,
+        KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
         reinterpret_cast<double * const>(NULL));
   }
-  else if (kim_model_support_for_particleEnergy != notSupported)
+  else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
+                                      KIM_SUPPORT_STATUS_notSupported))
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
-                                                     eatom);
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, eatom);
   }
 
   // Set KIM pointer appropriately for forces
-  if (kim_model_support_for_forces == notSupported)
+  if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                              KIM_SUPPORT_STATUS_notSupported))
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(
-        partialForces,
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs,
+        KIM_COMPUTE_ARGUMENT_NAME_partialForces,
         reinterpret_cast<double * const>(NULL));
   }
   else
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialForces,
-                                                     &(atom->f[0][0]));
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0]));
   }
 
   // Set KIM pointer appropriately for particleVirial
-  if ((kim_model_support_for_particleVirial == required) && (vflag_atom != 1))
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                              KIM_SUPPORT_STATUS_required)
+      && (vflag_atom != 1))
   {
     // reallocate per-atom virial array if necessary
     if (atom->nmax > maxeatom)
@@ -877,16 +903,20 @@ void PairKIM::set_argument_pointers()
       memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom");
     }
   }
-  if ((kim_model_support_for_particleVirial == optional) && (vflag_atom != 1))
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                              KIM_SUPPORT_STATUS_optional)
+      && (vflag_atom != 1))
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(
-        partialParticleVirial,
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs,
+        KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,
         reinterpret_cast<double * const>(NULL));
   }
-  else if (kim_model_support_for_particleVirial != notSupported)
+  else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                      KIM_SUPPORT_STATUS_notSupported))
   {
-    kimerror = kimerror || pargs->SetArgumentPointer(partialParticleEnergy,
-                                                     &(vatom[0][0]));
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
+        pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
   }
 
   if (kimerror)
@@ -913,39 +943,39 @@ void PairKIM::set_lmps_flags()
    // determine unit system and set lmps_units flag
    if ((strcmp(update->unit_style,"real")==0)) {
      lmps_units = REAL;
-     lengthUnit = KIM::LENGTH_UNIT::A;
-     energyUnit = KIM::ENERGY_UNIT::kcal_mol;
-     chargeUnit = KIM::CHARGE_UNIT::e;
-     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
-     timeUnit = KIM::TIME_UNIT::fs;
+     lengthUnit = KIM_LENGTH_UNIT_A;
+     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
+     chargeUnit = KIM_CHARGE_UNIT_e;
+     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+     timeUnit = KIM_TIME_UNIT_fs;
    } else if ((strcmp(update->unit_style,"metal")==0)) {
      lmps_units = METAL;
-     lengthUnit = KIM::LENGTH_UNIT::A;
-     energyUnit = KIM::ENERGY_UNIT::eV;
-     chargeUnit = KIM::CHARGE_UNIT::e;
-     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
-     timeUnit = KIM::TIME_UNIT::ps;
+     lengthUnit = KIM_LENGTH_UNIT_A;
+     energyUnit = KIM_ENERGY_UNIT_eV;
+     chargeUnit = KIM_CHARGE_UNIT_e;
+     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+     timeUnit = KIM_TIME_UNIT_ps;
    } else if ((strcmp(update->unit_style,"si")==0)) {
      lmps_units = SI;
-     lengthUnit = KIM::LENGTH_UNIT::m;
-     energyUnit = KIM::ENERGY_UNIT::J;
-     chargeUnit = KIM::CHARGE_UNIT::C;
-     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
-     timeUnit = KIM::TIME_UNIT::s;
+     lengthUnit = KIM_LENGTH_UNIT_m;
+     energyUnit = KIM_ENERGY_UNIT_J;
+     chargeUnit = KIM_CHARGE_UNIT_C;
+     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+     timeUnit = KIM_TIME_UNIT_s;
    } else if ((strcmp(update->unit_style,"cgs")==0)) {
      lmps_units = CGS;
-     lengthUnit = KIM::LENGTH_UNIT::cm;
-     energyUnit = KIM::ENERGY_UNIT::erg;
-     chargeUnit = KIM::CHARGE_UNIT::statC;
-     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
-     timeUnit = KIM::TIME_UNIT::s;
+     lengthUnit = KIM_LENGTH_UNIT_cm;
+     energyUnit = KIM_ENERGY_UNIT_erg;
+     chargeUnit = KIM_CHARGE_UNIT_statC;
+     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+     timeUnit = KIM_TIME_UNIT_s;
    } else if ((strcmp(update->unit_style,"electron")==0)) {
      lmps_units = ELECTRON;
-     lengthUnit = KIM::LENGTH_UNIT::Bohr;
-     energyUnit = KIM::ENERGY_UNIT::Hartree;
-     chargeUnit = KIM::CHARGE_UNIT::e;
-     temperatureUnit = KIM::TEMPERATURE_UNIT::K;
-     timeUnit = KIM::TIME_UNIT::fs;
+     lengthUnit = KIM_LENGTH_UNIT_Bohr;
+     energyUnit = KIM_ENERGY_UNIT_Hartree;
+     chargeUnit = KIM_CHARGE_UNIT_e;
+     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+     timeUnit = KIM_TIME_UNIT_fs;
    } else if ((strcmp(update->unit_style,"lj")==0)) {
      error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
    } else {
@@ -959,75 +989,85 @@ void PairKIM::set_lmps_flags()
 
 void PairKIM::set_kim_model_has_flags()
 {
-  {  // BEGIN enclosing scope for using directives
-  using namespace KIM::COMPUTE_ARGUMENT_NAME;
-  using namespace KIM::SUPPORT_STATUS;
-
   int numberOfComputeArgumentNames;
-  GetNumberOfComputeArgumentNames(&numberOfComputeArgumentNames);
+  KIM_COMPUTE_ARGUMENT_NAME_GetNumberOfComputeArgumentNames(
+      &numberOfComputeArgumentNames);
   for (int i = 0; i < numberOfComputeArgumentNames; ++i)
   {
-    KIM::ComputeArgumentName computeArgumentName;
-    int kimerror = GetComputeArgumentName(i, &computeArgumentName);
-    KIM::SupportStatus supportStatus;
-    kimerror = pargs->GetArgumentSupportStatus(computeArgumentName,
-                                               &supportStatus);
+    KIM_ComputeArgumentName computeArgumentName;
+    int kimerror = KIM_COMPUTE_ARGUMENT_NAME_GetComputeArgumentName(
+        i, &computeArgumentName);
+    KIM_SupportStatus supportStatus;
+    kimerror = KIM_ComputeArguments_GetArgumentSupportStatus(
+        pargs, computeArgumentName, &supportStatus);
 
-    if (computeArgumentName == partialEnergy)
+    if (KIM_ComputeArgumentName_Equal(computeArgumentName,
+                                      KIM_COMPUTE_ARGUMENT_NAME_partialEnergy)
+       )
       kim_model_support_for_energy = supportStatus;
-    else if (computeArgumentName == partialForces)
+    else if (KIM_ComputeArgumentName_Equal(
+                 computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces)
+            )
       kim_model_support_for_forces = supportStatus;
-    else if (computeArgumentName == partialParticleEnergy)
+    else if
+        (KIM_ComputeArgumentName_Equal(
+            computeArgumentName,
+            KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy)\
+        )
       kim_model_support_for_particleEnergy = supportStatus;
-    else if (computeArgumentName == partialParticleVirial)
+    else if
+        (KIM_ComputeArgumentName_Equal(
+            computeArgumentName,
+            KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial)
+        )
       kim_model_support_for_particleVirial = supportStatus;
-    else if (supportStatus == required)
+    else if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required)
+            )
     {
       std::stringstream msg;
       msg << "KIM Model requires unsupported compute argument: "
-          << computeArgumentName.String();
+          << KIM_ComputeArgumentName_ToString(computeArgumentName);
       error->all(FLERR, msg.str().c_str());
     }
   }
 
-  if (kim_model_support_for_energy == notSupported)
+  if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
+                              KIM_SUPPORT_STATUS_notSupported))
     error->warning(FLERR,"KIM Model does not provide `partialEnergy'; "
                    "Potential energy will be zero");
 
-  if (kim_model_support_for_forces == notSupported)
+  if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                              KIM_SUPPORT_STATUS_notSupported))
     error->warning(FLERR,"KIM Model does not provide `partialForce'; "
                    "Forces will be zero");
 
-  if (kim_model_support_for_particleEnergy == notSupported)
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
+                              KIM_SUPPORT_STATUS_notSupported))
     error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
                    "energy per atom will be zero");
 
-  if (kim_model_support_for_particleVirial == notSupported)
+  if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                              KIM_SUPPORT_STATUS_notSupported))
     error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; "
                    "virial per atom will be zero");
-  }  // END enclosing scope for using directives
 
+  int numberOfComputeCallbackNames;
+  KIM_COMPUTE_CALLBACK_NAME_GetNumberOfComputeCallbackNames(
+      &numberOfComputeCallbackNames);
+  for (int i = 0; i < numberOfComputeCallbackNames; ++i)
+  {
+    KIM_ComputeCallbackName computeCallbackName;
+    int kimerror = KIM_COMPUTE_CALLBACK_NAME_GetComputeCallbackName(
+        i, &computeCallbackName);
+    KIM_SupportStatus supportStatus;
+    kimerror = KIM_ComputeArguments_GetCallbackSupportStatus(
+        pargs, computeCallbackName, &supportStatus);
 
-  {  // BEGIN enclosing scope for using directives
-    using namespace KIM::COMPUTE_CALLBACK_NAME;
-    using namespace KIM::SUPPORT_STATUS;
-
-    int numberOfComputeCallbackNames;
-    GetNumberOfComputeCallbackNames(&numberOfComputeCallbackNames);
-    for (int i = 0; i < numberOfComputeCallbackNames; ++i)
+    if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required))
     {
-      KIM::ComputeCallbackName computeCallbackName;
-      int kimerror = GetComputeCallbackName(i, &computeCallbackName);
-      KIM::SupportStatus supportStatus;
-      kimerror = pargs->GetCallbackSupportStatus(computeCallbackName,
-                                                 &supportStatus);
-
-      if (supportStatus == required)
-      {
-        error->all(FLERR,"KIM Model requires unsupported compute callback");
-      }
+      error->all(FLERR,"KIM Model requires unsupported compute callback");
     }
-  }  // END enclosing scope for using directives
+  }
 
-   return;
+  return;
 }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index eef6e0345b..1b8051ea1e 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -50,7 +50,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
+   Designed for use with the kim-api-v2.0.0-beta.2 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS
@@ -65,7 +65,9 @@ PairStyle(kim,PairKIM)
 // includes from KIM & LAMMPS
 class KIM_API_model;
 #include "pair.h"
-#include "KIM_SimulatorHeaders.hpp"
+extern "C" {
+#include "KIM_SimulatorHeaders.h"
+}
 #include <sstream>
 
 
@@ -113,20 +115,20 @@ namespace LAMMPS_NS {
       bool lmps_using_molecular;
       enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
       unit_sys lmps_units;
-      KIM::LengthUnit lengthUnit;
-      KIM::EnergyUnit energyUnit;
-      KIM::ChargeUnit chargeUnit;
-      KIM::TemperatureUnit temperatureUnit;
-      KIM::TimeUnit timeUnit;
+      KIM_LengthUnit lengthUnit;
+      KIM_EnergyUnit energyUnit;
+      KIM_ChargeUnit chargeUnit;
+      KIM_TemperatureUnit temperatureUnit;
+      KIM_TimeUnit timeUnit;
 
-      KIM::Model * pkim;
-      KIM::ComputeArguments * pargs;
+      KIM_Model * pkim;
+      KIM_ComputeArguments * pargs;
 
       // values set in set_kim_model_has_flags(), called by kim_init()
-      KIM::SupportStatus kim_model_support_for_energy;
-      KIM::SupportStatus kim_model_support_for_forces;
-      KIM::SupportStatus kim_model_support_for_particleEnergy;
-      KIM::SupportStatus kim_model_support_for_particleVirial;
+      KIM_SupportStatus kim_model_support_for_energy;
+      KIM_SupportStatus kim_model_support_for_forces;
+      KIM_SupportStatus kim_model_support_for_particleEnergy;
+      KIM_SupportStatus kim_model_support_for_particleVirial;
 
       // values set in kim_init()
       bool kim_init_ok;

From 9ed6f2fc4395ec962e6c9c849f71f3f329664e56 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 4 Nov 2018 20:10:04 -0600
Subject: [PATCH 038/405] Adjust lib/kim install script and settings

---
 lib/kim/Install.py      | 55 ++++++++++++++++-------------------------
 lib/kim/Makefile.lammps | 17 +++++++++++--
 lib/kim/README          | 30 +++++++++-------------
 3 files changed, 48 insertions(+), 54 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index da0dcd2789..815827b645 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -9,24 +9,24 @@ import sys,os,re,subprocess
 # help message
 
 help = """
-Syntax from src dir: make lib-kim args="-b -v version  -a kim-name"
+Syntax from src dir: make lib-kim args="-b -v version -a kim-name"
                  or: make lib-kim args="-b -a everything"
                  or: make lib-kim args="-n -a kim-name"
-                 or: make lib-kim args="-p /usr/local/lib/kim-api-v2 -a kim-name"
-Syntax from lib dir: python Install.py -b -v version  -a kim-name
+                 or: make lib-kim args="-p /home/bob/kim -a kim-name"
+Syntax from lib dir: python Install.py -b -v version -a kim-name
                  or: python Install.py -b -a everything
                  or: python Install.py -n -a kim-name
-                 or: python Install.py -p /usr/local/lib/kim-api-v2 -a kim-name
+                 or: python Install.py -p /home/bob/kim -a kim-name
 
 specify one or more options, order does not matter
 
   -v = version of KIM API library to use
-       default = kim-api-v2.0.0-beta.1 (current as of July 2018)
+       default = kim-api-v2.0.0-beta.2 (current as of November 2018)
   -b = download and build base KIM API library with example Models
        this will delete any previous installation in the current folder
   -n = do NOT download and build base KIM API library.
        Use an existing installation
-  -p = specify location of KIM API installation (implies -n)
+  -p = specify install prefix of KIM API installation (implies -n)
   -a = add single KIM model or model driver with kim-name
        to existing KIM API lib (see example below).
        If kim-name = everything, then rebuild KIM API library with
@@ -109,7 +109,7 @@ nargs = len(args)
 if nargs == 0: error()
 
 thisdir = os.environ['PWD']
-version = "kim-api-v2.0.0-beta.1"
+version = "kim-api-v2.0.0-beta.2"
 
 buildflag = False
 everythingflag = False
@@ -160,13 +160,10 @@ if pathflag:
     error()
 
   # configure LAMMPS to use existing kim-api installation
-  with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile:
-    mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir)
-    mkfile.write(".DUMMY: print_dir\n\n")
-    mkfile.write("print_dir:\n")
-    mkfile.write("	@printf $(KIM_INSTALL_DIR)\n")
+  with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
+    pffile.write("%s" % kimdir)
 
-  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir,kimdir))
+  print("Created %s/kim-prefix.txt\n  using %s" % (thisdir,kimdir))
 else:
   kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
 
@@ -182,13 +179,10 @@ if buildflag:
 
   # configure LAMMPS to use kim-api to be installed
 
-  with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile:
-    mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir)
-    mkfile.write(".DUMMY: print_dir\n\n")
-    mkfile.write("print_dir:\n")
-    mkfile.write("	@printf $(KIM_INSTALL_DIR)\n")
+  with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
+    pffile.write("%s" % kimdir)
 
-  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir,kimdir))
+  print("Created %s/kim-prefix.txt\n  using %s" % (thisdir,kimdir))
 
   # download entire kim-api tarball
 
@@ -201,32 +195,25 @@ if buildflag:
   # configure kim-api
 
   print("Configuring kim-api ...")
-  cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  if verboseflag: print(txt.decode("UTF-8"))
 
   # build kim-api
   print("Building kim-api ...")
-  cmd = 'cd "%s/%s"; make' % (thisdir,version)
+  cmd = 'cd "%s/%s/build" && make' % (thisdir,version)
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   if verboseflag: print(txt.decode("UTF-8"))
 
   # install kim-api
 
   print("Installing kim-api ...")
-  cmd = 'cd "%s/%s"; make install' % (thisdir,version)
+  cmd = 'cd "%s/%s/build" && make install' % (thisdir,version)
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   if verboseflag: print(txt.decode("UTF-8"))
 
   # remove source files
 
-  print("Building and installing example Models")
-  cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
-  cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
-
   print("Removing kim-api source and build files ...")
   cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
@@ -241,9 +228,9 @@ if buildflag:
 # add single OpenKIM model
 if addflag:
 
-  makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR")
-  if os.path.isfile(makefile_path):
-    cmd = 'make --no-print-directory -f %s print_dir' % makefile_path
+  pf_path = os.path.join(thisdir, "kim-prefix.txt")
+  if os.path.isfile(pf_path):
+    cmd = 'cat %s' % pf_path
     kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
 
   if not os.path.isdir(kimdir):
diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps
index 1c2ab417d5..7c9fc7c5f7 100644
--- a/lib/kim/Makefile.lammps
+++ b/lib/kim/Makefile.lammps
@@ -13,5 +13,18 @@
 
 # Settings that the LAMMPS build will import when this package is installed
 
-kim_SYSINC  = $(shell pkg-config --cflags libkim-api-v2)
-kim_SYSLIB  = $(shell pkg-config --libs   libkim-api-v2)
+
+ifeq ($(strip $(shell pkg-config --version)),)
+  $(error 'pkg-config' not found, but is required to configure the KIM API)
+endif
+
+kim_PREFIX  := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null)
+kim_PREFIX  := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,)
+kim_PREFIX  := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX))
+
+kim_SYSINC  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null)
+kim_SYSLIB  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs   libkim-api-v2 2> /dev/null)
+
+ifeq ($(strip $(kim_SYSINC)),)
+  $(error 'pkg-config' could not find an installed KIM API library.)
+endif
diff --git a/lib/kim/README b/lib/kim/README
index 6bcad18ce0..7cf8f9bb7d 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -3,10 +3,9 @@ is required to use the KIM package and its pair_style kim command in a
 LAMMPS input script.
 
 Information about the KIM project can be found at https://openkim.org.
-The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn) and
-James Sethna (Cornell U).  Ryan Elliott is the main developer for the
-KIM API and he also maintains the code that implements the pair_style
-kim command.
+The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn).
+Ryan Elliott is the main developer for the KIM API and he also
+maintains the code that implements the pair_style kim command.
 
 You can type "make lib-kim" from the src directory to see help on
 how to download and build this library via make commands, or you can
@@ -21,7 +20,7 @@ Instructions:
 1. Configure lammps for use with the kim-api library installed in this directory
 
 # replace X.Y.Z as appropriate here and below
-$ printf "KIM_INSTALL_DIR=${PWD}/installed-kim-api-vX.Y.Z\n" > ./Makefile.KIM_DIR
+$ printf "${PWD}/installed-kim-api-vX.Y.Z" > ./kim-prefix.txt
 
 2. Download and unpack the kim-api
 
@@ -30,26 +29,21 @@ $ tar zxvf kim-api-vX.Y.Z.txz
 
 # configure the kim-api
 $ cd kim-api-vX.Y.Z
-$ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z
+$ mkdir build && cd build
+$ cmake ..  -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX.Y.Z
 
 3. Build and install the kim-api and model
 
 $ make
 $ make install
 
-4. To install the example models shipped with the kim-api
-
-$ cd examples
-$ make model-drivers-all-system
-$ make models-all-system
-$ cd ../..
-
-5. Remove source and build files
+4. Remove source and build files
 
+$ cd ../../
 $ rm -rf kim-api-vX.Y.Z
 $ rm -rf kim-api-vX.Y.Z.txz
 
-6. To add items do the following (replace the kim item name with your
+5. To add items do the following (replace the kim item name with your
    desired value)
 
 $ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate
@@ -65,6 +59,6 @@ $ cd lammpos/src
 $ make yes-kim
 $ make g++ (or whatever target you wish)
 
-Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory
-are required to allow the LAMMPS build to find the necessary KIM files.
-You should not normally need to edit these files.
+Note that the Makefile.lammps file in this directory is required to
+allow the LAMMPS build to find the necessary KIM files.  You should
+not normally need to edit these files.

From dd61ded311abda89440ee62de0b740684c5acc12 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 5 Nov 2018 09:24:02 -0600
Subject: [PATCH 039/405] Update cmake build to work with cmake-based KIM

---
 cmake/CMakeLists.txt               | 46 ++++++++++++-------------
 cmake/Modules/FindKIM-API-V2.cmake | 55 ++++++++++++++++++++++++++++++
 cmake/Modules/FindKIM.cmake        | 22 ------------
 3 files changed, 78 insertions(+), 45 deletions(-)
 create mode 100644 cmake/Modules/FindKIM-API-V2.cmake
 delete mode 100644 cmake/Modules/FindKIM.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 418bdd0dba..5402ac1987 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -454,7 +454,7 @@ endif()
 if(PKG_LATTE)
   option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
   if(DOWNLOAD_LATTE)
-    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR 
+    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
       message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
     endif()
     message(STATUS "LATTE not found - we will build our own")
@@ -485,15 +485,15 @@ if(PKG_USER-SCAFACOS)
     ExternalProject_Add(scafacos_build
       URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
       URL_MD5 bd46d74e3296bd8a444d731bb10c1738
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> 
-                                               --disable-doc 
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
+                                               --disable-doc
                                                --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
                                                --with-internal-fftw
                                                --with-internal-pfft
                                                --with-internal-pnfft
-                                               $<$<BOOL:${BUILD_SHARED_LIBS}>:--with-pic>                                               
-                                               FC=${CMAKE_MPI_Fortran_COMPILER} 
-                                               CXX=${CMAKE_MPI_CXX_COMPILER} 
+                                               $<$<BOOL:${BUILD_SHARED_LIBS}>:--with-pic>
+                                               FC=${CMAKE_MPI_Fortran_COMPILER}
+                                               CXX=${CMAKE_MPI_CXX_COMPILER}
                                                CC=${CMAKE_MPI_C_COMPILER}
                                                F77=
       )
@@ -547,7 +547,7 @@ if(PKG_USER-SMD)
   if(DOWNLOAD_EIGEN3)
     include(ExternalProject)
     ExternalProject_Add(Eigen3_build
-      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz 
+      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
       URL_MD5 1a47e78efe365a97de0c022d127607c3
       CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     )
@@ -588,23 +588,23 @@ if(PKG_KIM)
   if(DOWNLOAD_KIM)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://github.com/openkim/kim-api/archive/v1.9.5.tar.gz
-      URL_MD5 9f66efc128da33039e30659f36fc6d00
-      BUILD_IN_SOURCE 1
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
+      URL https://s3.openkim.org/kim-api/kim-api-v2.0.0-beta.2.txz
+      URL_MD5 1fbdbb734059cf0dc9d807e6dd6cc8ea
+      BINARY_DIR build
+      CMAKE_ARGS -DCMAKE_CXX_COMPILER=g++-8 -DCMAKE_C_COMPILER=gcc-8 -DCMAKE_Fortran_COMPILER=gfortran-8 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_BUILD_TYPE=Release
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
-    set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1)
-    set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so)
+    set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
+    set(KIM-API-V2_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX})
     list(APPEND LAMMPS_DEPS kim_build)
   else()
-    find_package(KIM)
-    if(NOT KIM_FOUND)
-      message(FATAL_ERROR "KIM not found, help CMake to find it by setting KIM_LIBRARY and KIM_INCLUDE_DIR, or set DOWNLOAD_KIM=ON to download it")
+    find_package(KIM-API-V2)
+    if(NOT KIM-API-V2_FOUND)
+      message(FATAL_ERROR "KIM not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
     endif()
   endif()
-  list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})
-  include_directories(${KIM_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS ${KIM-API-V3_LIBRARIES})
+  include_directories(${KIM-API-V2_INCLUDE_DIRS})
 endif()
 
 if(PKG_MESSAGE)
@@ -645,7 +645,7 @@ if(PKG_MSCG)
   find_package(GSL REQUIRED)
   option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
   if(DOWNLOAD_MSCG)
-    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR 
+    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
       message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
     endif()
     include(ExternalProject)
@@ -1020,7 +1020,7 @@ if(PKG_USER-INTEL)
 endif()
 
 if(PKG_GPU)
-    if (CMAKE_VERSION VERSION_LESS "3.1") 
+    if (CMAKE_VERSION VERSION_LESS "3.1")
       message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
     endif()
     set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
@@ -1224,7 +1224,7 @@ if(BUILD_EXE)
       add_dependencies(lmp ${LAMMPS_DEPS})
     endif()
   endif()
-  
+
   set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
   install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
@@ -1361,14 +1361,14 @@ message(STATUS "<<< Build configuration >>>
 get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
 list (FIND LANGUAGES "Fortran" _index)
 if (${_index} GREATER -1)
-  message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER} 
+  message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
            Type     ${CMAKE_Fortran_COMPILER_ID}
            Version  ${CMAKE_Fortran_COMPILER_VERSION}
    Fortran Flags    ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
 endif()
 list (FIND LANGUAGES "C" _index)
 if (${_index} GREATER -1)
-  message(STATUS "C Compiler ${CMAKE_C_COMPILER} 
+  message(STATUS "C Compiler ${CMAKE_C_COMPILER}
      Type     ${CMAKE_C_COMPILER_ID}
      Version  ${CMAKE_C_COMPILER_VERSION}
      C Flags  ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
diff --git a/cmake/Modules/FindKIM-API-V2.cmake b/cmake/Modules/FindKIM-API-V2.cmake
new file mode 100644
index 0000000000..0cc947e139
--- /dev/null
+++ b/cmake/Modules/FindKIM-API-V2.cmake
@@ -0,0 +1,55 @@
+#
+# CDDL HEADER START
+#
+# The contents of this file are subject to the terms of the Common Development
+# and Distribution License Version 1.0 (the "License").
+#
+# You can obtain a copy of the license at
+# http://www.opensource.org/licenses/CDDL-1.0.  See the License for the
+# specific language governing permissions and limitations under the License.
+#
+# When distributing Covered Code, include this CDDL HEADER in each file and
+# include the License file in a prominent location with the name LICENSE.CDDL.
+# If applicable, add the following below this CDDL HEADER, with the fields
+# enclosed by brackets "[]" replaced with your own identifying information:
+#
+# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved.
+#
+# CDDL HEADER END
+#
+
+#
+# Copyright (c) 2013--2018, Regents of the University of Minnesota.
+# All rights reserved.
+#
+# Contributors:
+#    Richard Berger
+#    Christoph Junghans
+#    Ryan S. Elliott
+#
+
+#
+# Release: This file is part of the kim-api.git repository.
+#
+
+
+# - Find KIM-API-V2
+#
+# sets standard pkg_check_modules variables plus:
+#
+# KIM-API-V2-CMAKE_C_COMPILER
+# KIM-API-V2-CMAKE_CXX_COMPILER
+# KIM-API-V2-CMAKE_Fortran_COMPILER
+#
+find_package(PkgConfig REQUIRED)
+include(FindPackageHandleStandardArgs)
+
+pkg_check_modules(KIM-API-V2 REQUIRED libkim-api-v2>=2.0)
+
+pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api-v2 CMAKE_C_COMPILER)
+pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api-v2 CMAKE_CXX_COMPILER)
+pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api-v2 CMAKE_Fortran_COMPILER)
+
+# handle the QUIETLY and REQUIRED arguments and set KIM-API-V2_FOUND to TRUE
+# if all listed variables are TRUE
+find_package_handle_standard_args(KIM-API-V2 REQUIRED_VARS KIM-API-V2_LIBRARIES)
diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake
deleted file mode 100644
index e29f26e01d..0000000000
--- a/cmake/Modules/FindKIM.cmake
+++ /dev/null
@@ -1,22 +0,0 @@
-# - Find kim
-# Find the native KIM headers and libraries.
-#
-#  KIM_INCLUDE_DIRS - where to find kim.h, etc.
-#  KIM_LIBRARIES    - List of libraries when using kim.
-#  KIM_FOUND        - True if kim found.
-#
-
-find_path(KIM_INCLUDE_DIR KIM_SimulatorHeaders.hpp PATH_SUFFIXES kim-api-v2)
-
-find_library(KIM_LIBRARY NAMES kim-api-v2)
-
-set(KIM_LIBRARIES ${KIM_LIBRARY})
-set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR})
-
-include(FindPackageHandleStandardArgs)
-# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE
-# if all listed variables are TRUE
-
-find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR)
-
-mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY )

From 29ae88e309fd02a3b4fbb3f882f498258096a794 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 5 Nov 2018 09:37:35 -0600
Subject: [PATCH 040/405] Update docs for KIM

---
 doc/src/Build_extras.txt     | 44 ++++++++++++-------------
 doc/src/Errors_messages.txt  |  8 -----
 doc/src/Packages_details.txt | 63 +++++++++++++++++-------------------
 doc/src/pair_kim.txt         |  2 +-
 4 files changed, 51 insertions(+), 66 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index d256a1afc8..5f4ad6ee69 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -63,7 +63,7 @@ available on your system.
 
 If CMake cannot find the library, you can set these variables:
 
--D ZLIB_INCLUDE_DIR=path    # path to zlib.h header file 
+-D ZLIB_INCLUDE_DIR=path    # path to zlib.h header file
 -D ZLIB_LIBRARIES=path      # path to libz.a (.so) file :pre
 
 [Traditional make]:
@@ -150,7 +150,7 @@ package uses the library settings from the lib/gpu/Makefile.machine
 used to build the GPU library.
 
 :line
- 
+
 KIM package :h4,link(kim)
 
 To build with this package, the KIM library must be downloaded and
@@ -176,16 +176,12 @@ package?" page.
 
 [CMake build]:
 
--D DOWNLOAD_KIM=value    # download OpenKIM API v1 for build, value = no (default) or yes
--D KIM_LIBRARY=path      # KIM library file (only needed if a custom location) 
--D KIM_INCLUDE_DIR=path  # KIM include directory (only needed if a custom location) :pre
+-D DOWNLOAD_KIM=value           # download OpenKIM API v1 for build, value = no (default) or yes :pre
 
 If DOWNLOAD_KIM is set, the KIM library will be downloaded and built
 inside the CMake build directory.  If the KIM library is already on
-your system (in a location CMake cannot find it), KIM_LIBRARY is the
-filename (plus path) of the KIM library file, not the directory the
-library file is in.  KIM_INCLUDE_DIR is the directory the KIM include
-file is in.
+your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH
+environment variable so that libkim-api-v2 can be found.
 
 [Traditional make]:
 
@@ -199,8 +195,8 @@ make lib-kim args="-b "   # (re-)install KIM API lib with only example models
 make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # ditto plus one model
 make lib-kim args="-b -a everything"     # install KIM API lib with all models
 make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"       # add one model or model driver
-make lib-kim args="-p /usr/local/kim-api" # use an existing KIM API installation at the provided location
-make lib-kim args="-p /usr/local/kim-api -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre
+make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location
+make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre
 
 :line
 
@@ -254,7 +250,7 @@ For NVIDIA GPUs using CUDA, set these 4 variables:
 -D KOKKOS_ARCH="archCPU;archGPU"   # archCPU = CPU from list above that is hosting the GPU
                                    # archGPU = GPU from list above
 -D KOKKOS_ENABLE_CUDA=yes
--D KOKKOS_ENABLE_OPENMP=yes 
+-D KOKKOS_ENABLE_OPENMP=yes
 -D CMAKE_CXX_COMPILER=wrapper      # wrapper = full path to Cuda nvcc wrapper :pre
 
 The wrapper value is the Cuda nvcc compiler wrapper provided in the
@@ -296,7 +292,7 @@ export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
 CC =		mpicxx :pre
 
 :line
- 
+
 LATTE package :h4,link(latte)
 
 To build with this package, you must download and build the LATTE
@@ -324,7 +320,7 @@ args:
 make lib-latte                          # print help message
 make lib-latte args="-b"                # download and build in lib/latte/LATTE-master
 make lib-latte args="-p $HOME/latte"    # use existing LATTE installation in $HOME/latte
-make lib-latte args="-b -m gfortran"    # download and build in lib/latte and 
+make lib-latte args="-b -m gfortran"    # download and build in lib/latte and
                                         #   copy Makefile.lammps.gfortran to Makefile.lammps
 :pre
 
@@ -335,7 +331,7 @@ also check that the Makefile.lammps file you create is appropriate for
 the compiler you use on your system to build LATTE.
 
 :line
- 
+
 MEAM package :h4,link(meam)
 
 NOTE: the use of the MEAM package is discouraged, as it has been
@@ -378,7 +374,7 @@ EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine
 file.
 
 :line
- 
+
 MESSAGE package :h4,link(message)
 
 This package can optionally include support for messaging via sockets,
@@ -407,7 +403,7 @@ existing Makefile.lammps.* and has settings to link with the ZeroMQ
 library if requested in the build.
 
 :line
- 
+
 MSCG package :h4,link(mscg)
 
 To build with this package, you must download and build the MS-CG
@@ -419,7 +415,7 @@ lib/mscg/README and MSCG/Install files for more details.
 [CMake build]:
 
 -D DOWNLOAD_MSCG=value    # download MSCG for build, value = no (default) or yes
--D MSCG_LIBRARY=path      # MSCG library file (only needed if a custom location) 
+-D MSCG_LIBRARY=path      # MSCG library file (only needed if a custom location)
 -D MSCG_INCLUDE_DIR=path  # MSCG include directory (only needed if a custom location) :pre
 
 If DOWNLOAD_MSCG is set, the MSCG library will be downloaded and built
@@ -464,7 +460,7 @@ line of your Makefile.machine.  See src/MAKE/OPTIONS/Makefile.opt for
 an example.
 
 :line
- 
+
 POEMS package :h4,link(poems)
 
 [CMake build]:
@@ -493,7 +489,7 @@ for your system, which should define an EXTRAMAKE variable to specify
 a corresponding Makefile.lammps.machine file.
 
 :line
- 
+
 PYTHON package :h4,link(python)
 
 Building with the PYTHON package requires you have a Python shared
@@ -520,7 +516,7 @@ Makefile.lammps.* file (and copy it to Makefile.lammps) if the LAMMPS
 build fails.
 
 :line
- 
+
 REAX package :h4,link(reax)
 
 NOTE: the use of the REAX package and its "pair_style
@@ -570,7 +566,7 @@ library"_voro-home.
 [CMake build]:
 
 -D DOWNLOAD_VORO=value    # download Voro++ for build, value = no (default) or yes
--D VORO_LIBRARY=path      # Voro++ library file (only needed if at custom location) 
+-D VORO_LIBRARY=path      # Voro++ library file (only needed if at custom location)
 -D VORO_INCLUDE_DIR=path  # Voro++ include directory (only needed if at custom location) :pre
 
 If DOWNLOAD_VORO is set, the Voro++ library will be downloaded and
@@ -869,7 +865,7 @@ Quantum ESPRESSO known to work with this QM/MM interface was version
 [CMake build]:
 
 The CMake build system currently does not support building the full
-QM/MM-capable hybrid executable of LAMMPS and QE called pwqmmm.x.  
+QM/MM-capable hybrid executable of LAMMPS and QE called pwqmmm.x.
 You must use the traditional make build for this package.
 
 [Traditional make]:
@@ -939,7 +935,7 @@ Coulomb solver library"_scafacos-home
 [CMake build]:
 
 -D DOWNLOAD_SCAFACOS=value    # download ScaFaCoS for build, value = no (default) or yes
--D SCAFACOS_LIBRARY=path      # ScaFaCos library file (only needed if at custom location) 
+-D SCAFACOS_LIBRARY=path      # ScaFaCos library file (only needed if at custom location)
 -D SCAFACOS_INCLUDE_DIR=path  # ScaFaCoS include directory (only needed if at custom location) :pre
 
 If DOWNLOAD_SCAFACOS is set, the ScaFaCoS library will be downloaded
diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 695b949f7e..3dc93044c8 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -6994,12 +6994,6 @@ The atom style defined does not have this attribute. :dd
 
 The atom style defined does not have these attributes. :dd
 
-{KIM neighbor iterator exceeded range} :dt
-
-This should not happen.  It likely indicates a bug
-in the KIM implementation of the interatomic potential
-where it is requesting neighbors incorrectly. :dd
-
 {KOKKOS package does not yet support comm_style tiled} :dt
 
 Self-explanatory. :dd
@@ -10193,8 +10187,6 @@ Self-explanatory. :dd
 
 {Unrecognized virial argument in pair_style command} :dt
 
-Only two options are supported: LAMMPSvirial and KIMvirial :dd
-
 {Unsupported mixing rule in kspace_style ewald/disp} :dt
 
 Only geometric mixing is supported. :dd
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 031858e846..7365e986e5 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -203,7 +203,7 @@ available on your system.
 
 [Author:] Axel Kohlmeyer (Temple U).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -284,7 +284,7 @@ also the "KOKKOS"_#PKG-KOKKOS package, which has GPU-enabled styles.
 [Authors:] Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen
 (Northwestern U) while at ORNL.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -345,14 +345,13 @@ system.
 
 Information about the KIM project can be found at its website:
 https://openkim.org.  The KIM project is led by Ellad Tadmor and Ryan
-Elliott (U Minnesota) and James Sethna (Cornell U).
+Elliott (U Minnesota).
 
 [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM
 API which the "pair_style kim"_pair_kim.html command uses.  He
-developed the pair style in collaboration with Valeriu Smirichinski (U
-Minnesota).
+developed the pair style.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -398,7 +397,7 @@ which was developed by Carter Edwards, Christian Trott, and others at
 Sandia, and which is included in the LAMMPS distribution in
 lib/kokkos.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -546,7 +545,7 @@ and user interface.
 
 [Author:] Greg Wagner (Northwestern U) while at Sandia.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -679,7 +678,7 @@ system.
 library was developed by Jacob Wagner in Greg Voth's group at the
 University of Chicago.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -711,7 +710,7 @@ have styles optimized for CPU performance.
 [Authors:] James Fischer (High Performance Technologies), David Richie,
 and Vincent Natoli (Stone Ridge Technolgy).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -768,7 +767,7 @@ connections at hinge points.
 
 [Author:] Rudra Mukherjee (JPL) while at RPI.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -800,7 +799,7 @@ shared library available on your system, which needs to be a Python 2
 version, 2.6 or later.  Python 3 is not yet supported.  See the
 lib/python/README for more details.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -848,7 +847,7 @@ as bonds are created and destroyed.
 
 [Author:] Aidan Thompson (Sandia).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1021,7 +1020,7 @@ system.
 library was written by Chris Rycroft (Harvard U) while at UC Berkeley
 and LBNL.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1048,7 +1047,7 @@ atomic information to continuum fields.
 
 [Authors:] Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1075,7 +1074,7 @@ model.
 
 [Author:] Ilya Valuev (JIHT, Russia).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1098,7 +1097,7 @@ This package provides "fix bocs"_fix_bocs.html, a modified version
 of "fix npt"_fix_nh.html which includes the pressure correction to
 the barostat as outlined in:
 
-N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that 
+N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
 accurately describe the structure, pressure, and compressibility of
 molecular liquids," J. Chem. Phys. 143, 243148 (2015).
 
@@ -1183,7 +1182,7 @@ and Jerome Henin (LISM, CNRS, Marseille, France), originally for
 the NAMD MD code, but with portability in mind.  Axel Kohlmeyer
 (Temple U) provided the interface to LAMMPS.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1363,7 +1362,7 @@ system.
 [Author:] Pierre de Buyl (KU Leuven) created both the package and the
 H5MD format.
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1401,7 +1400,7 @@ NOTE: the USER-INTEL package contains styles that require using the
 
 [Author:] Mike Brown (Intel).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1571,17 +1570,17 @@ USER-MOFFF package :link(PKG-USER-MOFFF),h4
 [Contents:]
 
 Pair, angle and improper styles needed to employ the MOF-FF
-force field by Schmid and coworkers with LAMMPS. 
+force field by Schmid and coworkers with LAMMPS.
 MOF-FF is a first principles derived force field with the primary aim
-to simulate MOFs and related porous framework materials, using spherical 
+to simulate MOFs and related porous framework materials, using spherical
 Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
 2013, 250, 1128-1141.
-For the usage of MOF-FF see the example in the example directory as 
+For the usage of MOF-FF see the example in the example directory as
 well as the "MOF+"_MOFplus website.
 
 :link(MOFplus,https://www.mofplus.org/content/show/MOF-FF)
 
-[Author:] Hendrik Heenen (Technical U of Munich), 
+[Author:] Hendrik Heenen (Technical U of Munich),
 Rochus Schmid (Ruhr-University Bochum).
 
 [Supporting info:]
@@ -1622,7 +1621,7 @@ at
 
 [Author:] Axel Kohlmeyer (Temple U).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1662,7 +1661,7 @@ tools:
 
 [Author:] Lars Pastewka (Karlsruhe Institute of Technology).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1706,7 +1705,7 @@ See src/MAKE/OPTIONS/Makefile.omp for an example.
 Once you have an appropriate Makefile.machine, you can
 install/un-install the package and build LAMMPS in the usual manner:
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1785,7 +1784,7 @@ without changes to LAMMPS itself.
 
 [Author:] Axel Kohlmeyer (Temple U).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1843,7 +1842,7 @@ on your system.
 
 [Author:] Albert Bartok (Cambridge University)
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -1937,7 +1936,7 @@ specified as surface geometries from *.STL files.
 [Author:] Georg Ganzenmuller (Fraunhofer-Institute for High-Speed
 Dynamics, Ernst Mach Institute, Germany).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -2063,7 +2062,7 @@ system.
 
 [Authors:] Richard Berger (JKU) and Daniel Queteschiner (DCS Computing).
 
-[Install:] 
+[Install:]
 
 This package has "specific installation
 instructions"_Build_extras.html#gpu on the "Build
@@ -2075,5 +2074,3 @@ src/USER-VTK: filenames -> commands
 src/USER-VTK/README
 lib/vtk/README
 "dump vtk"_dump_vtk.html :ul
-
-
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 8bd6aa9937..0c05913117 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -115,7 +115,7 @@ LAMMPS was built with that package.  See the "Build
 package"_Build_package.html doc page for more info.
 
 This current version of pair_style kim is compatible with the
-kim-api package version 2.0.0-beta.1 and higher.
+kim-api package version 2.0.0-beta.2 and higher.
 
 [Related commands:]
 

From 4a4147e0e4983a871bc17c510abd39f0b77e80e3 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 5 Nov 2018 11:15:07 -0600
Subject: [PATCH 041/405] Remove hard-coded compiler versions for KIM in CMake

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 5402ac1987..670313dadd 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -591,7 +591,7 @@ if(PKG_KIM)
       URL https://s3.openkim.org/kim-api/kim-api-v2.0.0-beta.2.txz
       URL_MD5 1fbdbb734059cf0dc9d807e6dd6cc8ea
       BINARY_DIR build
-      CMAKE_ARGS -DCMAKE_CXX_COMPILER=g++-8 -DCMAKE_C_COMPILER=gcc-8 -DCMAKE_Fortran_COMPILER=gfortran-8 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_BUILD_TYPE=Release
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_BUILD_TYPE=Release
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
     set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)

From 81e79ec884ae2d88d0e5ee8357d6743b526b3abb Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 5 Nov 2018 15:39:10 -0600
Subject: [PATCH 042/405] Have KIM use LAMMPS specified compilers

---
 cmake/CMakeLists.txt | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 670313dadd..3e6c57c667 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -586,12 +586,18 @@ endif()
 if(PKG_KIM)
   option(DOWNLOAD_KIM "Download kim-api (instead of using the system's one)" OFF)
   if(DOWNLOAD_KIM)
+    enable_language(C)
+    enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
       URL https://s3.openkim.org/kim-api/kim-api-v2.0.0-beta.2.txz
       URL_MD5 1fbdbb734059cf0dc9d807e6dd6cc8ea
       BINARY_DIR build
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_BUILD_TYPE=Release
+      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
+                 -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
+                 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
+                 -DCMAKE_BUILD_TYPE=Release
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
     set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
@@ -603,7 +609,7 @@ if(PKG_KIM)
       message(FATAL_ERROR "KIM not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
     endif()
   endif()
-  list(APPEND LAMMPS_LINK_LIBS ${KIM-API-V3_LIBRARIES})
+  list(APPEND LAMMPS_LINK_LIBS ${KIM-API-V2_LIBRARIES})
   include_directories(${KIM-API-V2_INCLUDE_DIRS})
 endif()
 

From 03b1129abde8d85fe20dd450a43976aca8fe623a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 14 Nov 2018 13:11:47 -0500
Subject: [PATCH 043/405] Update pair_kim to check for ModelRoutine
 requirements

Also fixup cmake settings for PKG_KIM
---
 cmake/CMakeLists.txt |  2 +-
 src/KIM/pair_kim.cpp | 51 ++++++++++++++++++++++++++++++++++++++++++++
 src/KIM/pair_kim.h   |  1 +
 3 files changed, 53 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 3e6c57c667..1e0d207a7e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -609,7 +609,7 @@ if(PKG_KIM)
       message(FATAL_ERROR "KIM not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
     endif()
   endif()
-  list(APPEND LAMMPS_LINK_LIBS ${KIM-API-V2_LIBRARIES})
+  list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}")
   include_directories(${KIM-API-V2_INCLUDE_DIRS})
 endif()
 
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 072c3a6296..6981b028b2 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -789,6 +789,14 @@ void PairKIM::kim_init()
        error->all(FLERR,"KIM Model did not accept the requested unit system");
      }
 
+     // check that the model does not require unknown capabilities
+     kimerror = check_for_routine_compatibility();
+     if (kimerror)
+     {
+       error->all(FLERR,
+                  "KIM Model requires unknown Routines.  Unable to proceed.");
+     }
+
      kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
      if (kimerror)
      {
@@ -987,6 +995,49 @@ void PairKIM::set_lmps_flags()
 
 /* ---------------------------------------------------------------------- */
 
+int PairKIM::check_for_routine_compatibility()
+{
+  /* Check that we know about all required routines */
+  int numberOfModelRoutineNames;
+  KIM_MODEL_ROUTINE_NAME_GetNumberOfModelRoutineNames(
+      &numberOfModelRoutineNames);
+  for (int i = 0; i < numberOfModelRoutineNames; ++i)
+  {
+    KIM_ModelRoutineName modelRoutineName;
+    KIM_MODEL_ROUTINE_NAME_GetModelRoutineName(i, &modelRoutineName);
+
+    int present;
+    int required;
+    int error = KIM_Model_IsRoutinePresent(
+        pkim, modelRoutineName, &present, &required);
+    if (error) { return true; }
+
+    if ((present == true) && (required == true))
+    {
+      if (!(KIM_ModelRoutineName_Equal(modelRoutineName,
+                                       KIM_MODEL_ROUTINE_NAME_Create)
+            || KIM_ModelRoutineName_Equal(
+                   modelRoutineName,
+                   KIM_MODEL_ROUTINE_NAME_ComputeArgumentsCreate)
+            || KIM_ModelRoutineName_Equal(modelRoutineName,
+                                          KIM_MODEL_ROUTINE_NAME_Compute)
+            || KIM_ModelRoutineName_Equal(modelRoutineName,
+                                          KIM_MODEL_ROUTINE_NAME_Refresh)
+            || KIM_ModelRoutineName_Equal(
+                   modelRoutineName,
+                   KIM_MODEL_ROUTINE_NAME_ComputeArgumentsDestroy)
+            || KIM_ModelRoutineName_Equal(modelRoutineName,
+                                          KIM_MODEL_ROUTINE_NAME_Destroy)))
+      { return true; }
+    }
+  }
+
+  /* everything is good */
+  return false;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairKIM::set_kim_model_has_flags()
 {
   int numberOfComputeArgumentNames;
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 1b8051ea1e..a23d5cd317 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -158,6 +158,7 @@ namespace LAMMPS_NS {
       virtual void set_argument_pointers();
       virtual void set_lmps_flags();
       virtual void set_kim_model_has_flags();
+      virtual int check_for_routine_compatibility();
       // static methods used as callbacks from KIM
       static int get_neigh(
          void const * const dataObject,

From 2d0d08093b94da4dbc43c33243bd30871c6d6694 Mon Sep 17 00:00:00 2001
From: Zbigniew Koziol <softquake@gmail.com>
Date: Wed, 28 Nov 2018 09:33:44 +0100
Subject: [PATCH 044/405] Another attempt to add Lebedeva potential

---
 doc/src/Eqs/pair_lebedeva.png                | Bin 0 -> 31049 bytes
 doc/src/pair_lebedeva.txt                    |  63 +++
 examples/USER/misc/lebedeva/2particles.dat   |  14 +
 examples/USER/misc/lebedeva/2particles.in    |  63 +++
 examples/USER/misc/lebedeva/CC.Lebedeva      |  14 +
 examples/USER/misc/lebedeva/LammpsResult.dat | 400 +++++++++++++++++
 examples/USER/misc/lebedeva/LebDer.pl        |  90 ++++
 examples/USER/misc/lebedeva/lebedeva00.plot  |  34 ++
 potentials/CC.Lebedeva                       |  14 +
 src/USER-MISC/pair_lebedeva.cpp              | 436 +++++++++++++++++++
 src/USER-MISC/pair_lebedeva.h                |  83 ++++
 11 files changed, 1211 insertions(+)
 create mode 100644 doc/src/Eqs/pair_lebedeva.png
 create mode 100644 doc/src/pair_lebedeva.txt
 create mode 100644 examples/USER/misc/lebedeva/2particles.dat
 create mode 100644 examples/USER/misc/lebedeva/2particles.in
 create mode 100644 examples/USER/misc/lebedeva/CC.Lebedeva
 create mode 100644 examples/USER/misc/lebedeva/LammpsResult.dat
 create mode 100755 examples/USER/misc/lebedeva/LebDer.pl
 create mode 100644 examples/USER/misc/lebedeva/lebedeva00.plot
 create mode 100644 potentials/CC.Lebedeva
 create mode 100644 src/USER-MISC/pair_lebedeva.cpp
 create mode 100644 src/USER-MISC/pair_lebedeva.h

diff --git a/doc/src/Eqs/pair_lebedeva.png b/doc/src/Eqs/pair_lebedeva.png
new file mode 100644
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A9{>OV

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diff --git a/doc/src/pair_lebedeva.txt b/doc/src/pair_lebedeva.txt
new file mode 100644
index 0000000000..6b9eabc611
--- /dev/null
+++ b/doc/src/pair_lebedeva.txt
@@ -0,0 +1,63 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style lebedeva command :h3
+
+[Syntax:]
+
+pair_style hybrid/overlay lebedeva cutoff :pre
+
+[Examples:]
+
+pair_style hybrid/overlay lebedeva 20.0
+pair_coeff * * none
+pair_coeff 1 2 lebedeva  CC.Lebedeva   C C :pre
+
+pair_style hybrid/overlay rebo lebedeva 14.0
+pair_coeff * * rebo                 CH.airebo  C C
+pair_coeff 1 2 lebedeva  CC.Lebedeva      C C :pre
+
+[Description:]
+
+The {lebedeva} style computes the Lebedeva interaction
+potential as described in "(Lebedeva et al.)"_#Leb01. An important simplification is made,
+which is to take all normals along the z-axis.
+
+:c,image(Eqs/pair_lebedeva.png)
+
+It is important to have a sufficiently large cutoff to ensure smooth forces.
+Energies are shifted so that they go continuously to zero at the cutoff assuming
+that the exponential part of {Vij} (first term) decays sufficiently fast.
+This shift is achieved by the last term in the equation for {Vij} above.
+
+The parameter file (e.g. CC.Lebedeva), is intended for use with metal
+"units"_units.html, with energies in meV. An additional parameter, {S},
+is available to facilitate scaling of energies.
+
+This potential must be used in combination with hybrid/overlay.
+Other interactions can be set to zero using pair_style {none}.
+
+[Restrictions:]
+
+This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+"pair_none"_pair_none.html
+"pair_style hybrid/overlay"_pair_hybrid.html
+
+[Default:] none
+
+:line
+
+:link(Leb01)
+[(Lebedeva et al.)] I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011)
+
diff --git a/examples/USER/misc/lebedeva/2particles.dat b/examples/USER/misc/lebedeva/2particles.dat
new file mode 100644
index 0000000000..43eabd7d24
--- /dev/null
+++ b/examples/USER/misc/lebedeva/2particles.dat
@@ -0,0 +1,14 @@
+Ideal graphene structure in YZ plane created with create_graphen.pl
+
+2 atoms
+
+2 atom types
+
+	0.0 20 xlo xhi
+	0.0 20 ylo yhi
+	0.0 5 zlo zhi
+
+Atoms
+
+ 1 1 10 10 0.0 
+ 2 2 0 0 3.35
diff --git a/examples/USER/misc/lebedeva/2particles.in b/examples/USER/misc/lebedeva/2particles.in
new file mode 100644
index 0000000000..2a9851f383
--- /dev/null
+++ b/examples/USER/misc/lebedeva/2particles.in
@@ -0,0 +1,63 @@
+# After running LAMMPS with this input script a number of dump files is created. 
+# To extract the data from there I used grep script:
+# grep '^2 ' *cfg > LammpsResult.dat
+# After that after removing some text from LammpsResult.dat,
+# the data can be viewed by lebedeva00.plot
+#
+# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
+# Email: softquake@gmail.com
+
+
+# ---------- Start simulation --------------------- 
+clear
+units metal 
+dimension 3 
+boundary f f f 
+atom_style atomic 
+
+# ========================== Create Atomistic Structure ===========================
+
+region whole block 0 20 0 20 0 10
+create_box 2 whole 
+
+read_data 2particles.dat add append
+
+region graphite block INF INF INF INF 0 10 units box
+group graphite type 1 2
+group graphene1 type 1
+group graphene2 type 2
+
+pair_style hybrid/overlay lebedeva 20
+pair_coeff * * none
+pair_coeff 1 2 lebedeva CC.Lebedeva C C
+
+mass 1 12.01 # Carbon
+mass 2 12.01 # Carbon
+
+neighbor 0.3 bin 
+neigh_modify delay 1 check yes 
+
+compute              peratom all pe/atom
+
+dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz
+dump_modify 1 pad 3
+
+thermo 10 
+thermo_style custom step pe press temp
+thermo_modify lost ignore
+
+label STEP_LOOP
+
+variable MYSTEP loop 0 400 pad # in degrees
+variable DELTA_STEP equal 0.05
+
+displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0
+
+run 1
+
+next MYSTEP
+jump SELF STEP_LOOP
+
+print "all done"
+
+
diff --git a/examples/USER/misc/lebedeva/CC.Lebedeva b/examples/USER/misc/lebedeva/CC.Lebedeva
new file mode 100644
index 0000000000..930f7b4328
--- /dev/null
+++ b/examples/USER/misc/lebedeva/CC.Lebedeva
@@ -0,0 +1,14 @@
+# Lebedeva Potential. Original values from Lebedeva. May be played with ;)
+#
+# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin, 
+# Modeling of graphene-based NEMS
+# Physica E 44 (6), 949 (2012)
+# https://doi.org/10.1016/j.physe.2011.07.018
+#
+# Parameters must be in this order as here, otherwise their values may be changed. 
+# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
+#      A       B           C       z0     alpha   D1      D2       lambda1   lambda2     S
+# These are values according to Levedeva et al
+#C  C   10.510  11.6523.34  35.883  3.34   4.16   -0.86232 0.10049  0.48703   0.46445     1.0
+# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
+C  C   14.558  21.204  1.8  3.198   4.16   -0.862 0.10049  0.6   0.4     1.0
diff --git a/examples/USER/misc/lebedeva/LammpsResult.dat b/examples/USER/misc/lebedeva/LammpsResult.dat
new file mode 100644
index 0000000000..ff9dfe1949
--- /dev/null
+++ b/examples/USER/misc/lebedeva/LammpsResult.dat
@@ -0,0 +1,400 @@
+dump_lebedeva_000.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07 
+dump_lebedeva_001.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07 
+dump_lebedeva_002.cfg:2 0.1 0.1 3.35 -7.5313e-07 5.01468e-07 5.01468e-07 -1.69689e-07 
+dump_lebedeva_003.cfg:2 0.15 0.15 3.35 -7.78625e-07 5.18417e-07 5.18417e-07 -1.76314e-07 
+dump_lebedeva_004.cfg:2 0.2 0.2 3.35 -8.04983e-07 5.36017e-07 5.36017e-07 -1.8323e-07 
+dump_lebedeva_005.cfg:2 0.25 0.25 3.35 -8.32238e-07 5.54298e-07 5.54298e-07 -1.90451e-07 
+dump_lebedeva_006.cfg:2 0.3 0.3 3.35 -8.60425e-07 5.73288e-07 5.73288e-07 -1.97991e-07 
+dump_lebedeva_007.cfg:2 0.35 0.35 3.35 -8.89579e-07 5.93019e-07 5.93019e-07 -2.05867e-07 
+dump_lebedeva_008.cfg:2 0.4 0.4 3.35 -9.19739e-07 6.13522e-07 6.13522e-07 -2.14094e-07 
+dump_lebedeva_009.cfg:2 0.45 0.45 3.35 -9.50945e-07 6.34832e-07 6.34832e-07 -2.2269e-07 
+dump_lebedeva_010.cfg:2 0.5 0.5 3.35 -9.83237e-07 6.56984e-07 6.56984e-07 -2.31673e-07 
+dump_lebedeva_011.cfg:2 0.55 0.55 3.35 -1.01666e-06 6.80016e-07 6.80016e-07 -2.41064e-07 
+dump_lebedeva_012.cfg:2 0.6 0.6 3.35 -1.05125e-06 7.03966e-07 7.03966e-07 -2.50881e-07 
+dump_lebedeva_013.cfg:2 0.65 0.65 3.35 -1.08707e-06 7.28875e-07 7.28875e-07 -2.61148e-07 
+dump_lebedeva_014.cfg:2 0.7 0.7 3.35 -1.12416e-06 7.54787e-07 7.54787e-07 -2.71886e-07 
+dump_lebedeva_015.cfg:2 0.75 0.75 3.35 -1.16257e-06 7.81747e-07 7.81747e-07 -2.83119e-07 
+dump_lebedeva_016.cfg:2 0.8 0.8 3.35 -1.20235e-06 8.09802e-07 8.09802e-07 -2.94873e-07 
+dump_lebedeva_017.cfg:2 0.85 0.85 3.35 -1.24357e-06 8.39001e-07 8.39001e-07 -3.07175e-07 
+dump_lebedeva_018.cfg:2 0.9 0.9 3.35 -1.28627e-06 8.69398e-07 8.69398e-07 -3.20053e-07 
+dump_lebedeva_019.cfg:2 0.95 0.95 3.35 -1.33053e-06 9.01046e-07 9.01046e-07 -3.33537e-07 
+dump_lebedeva_020.cfg:2 1 1 3.35 -1.3764e-06 9.34005e-07 9.34005e-07 -3.47657e-07 
+dump_lebedeva_021.cfg:2 1.05 1.05 3.35 -1.42395e-06 9.68333e-07 9.68333e-07 -3.62449e-07 
+dump_lebedeva_022.cfg:2 1.1 1.1 3.35 -1.47325e-06 1.0041e-06 1.0041e-06 -3.77946e-07 
+dump_lebedeva_023.cfg:2 1.15 1.15 3.35 -1.52438e-06 1.04136e-06 1.04136e-06 -3.94187e-07 
+dump_lebedeva_024.cfg:2 1.2 1.2 3.35 -1.57742e-06 1.08019e-06 1.08019e-06 -4.1121e-07 
+dump_lebedeva_025.cfg:2 1.25 1.25 3.35 -1.63243e-06 1.12067e-06 1.12067e-06 -4.29058e-07 
+dump_lebedeva_026.cfg:2 1.3 1.3 3.35 -1.68951e-06 1.16288e-06 1.16288e-06 -4.47775e-07 
+dump_lebedeva_027.cfg:2 1.35 1.35 3.35 -1.74875e-06 1.20689e-06 1.20689e-06 -4.67407e-07 
+dump_lebedeva_028.cfg:2 1.4 1.4 3.35 -1.81023e-06 1.25279e-06 1.25279e-06 -4.88004e-07 
+dump_lebedeva_029.cfg:2 1.45 1.45 3.35 -1.87406e-06 1.30067e-06 1.30067e-06 -5.0962e-07 
+dump_lebedeva_030.cfg:2 1.5 1.5 3.35 -1.94033e-06 1.35063e-06 1.35063e-06 -5.32308e-07 
+dump_lebedeva_031.cfg:2 1.55 1.55 3.35 -2.00916e-06 1.40277e-06 1.40277e-06 -5.56129e-07 
+dump_lebedeva_032.cfg:2 1.6 1.6 3.35 -2.08065e-06 1.4572e-06 1.4572e-06 -5.81145e-07 
+dump_lebedeva_033.cfg:2 1.65 1.65 3.35 -2.15492e-06 1.51402e-06 1.51402e-06 -6.07422e-07 
+dump_lebedeva_034.cfg:2 1.7 1.7 3.35 -2.23209e-06 1.57336e-06 1.57336e-06 -6.3503e-07 
+dump_lebedeva_035.cfg:2 1.75 1.75 3.35 -2.3123e-06 1.63533e-06 1.63533e-06 -6.64045e-07 
+dump_lebedeva_036.cfg:2 1.8 1.8 3.35 -2.39567e-06 1.70008e-06 1.70008e-06 -6.94545e-07 
+dump_lebedeva_037.cfg:2 1.85 1.85 3.35 -2.48236e-06 1.76774e-06 1.76774e-06 -7.26615e-07 
+dump_lebedeva_038.cfg:2 1.9 1.9 3.35 -2.5725e-06 1.83844e-06 1.83844e-06 -7.60344e-07 
+dump_lebedeva_039.cfg:2 1.95 1.95 3.35 -2.66625e-06 1.91236e-06 1.91236e-06 -7.95827e-07 
+dump_lebedeva_040.cfg:2 2 2 3.35 -2.76379e-06 1.98965e-06 1.98965e-06 -8.33165e-07 
+dump_lebedeva_041.cfg:2 2.05 2.05 3.35 -2.86528e-06 2.07047e-06 2.07047e-06 -8.72464e-07 
+dump_lebedeva_042.cfg:2 2.1 2.1 3.35 -2.9709e-06 2.15503e-06 2.15503e-06 -9.1384e-07 
+dump_lebedeva_043.cfg:2 2.15 2.15 3.35 -3.08085e-06 2.24349e-06 2.24349e-06 -9.57413e-07 
+dump_lebedeva_044.cfg:2 2.2 2.2 3.35 -3.19532e-06 2.33607e-06 2.33607e-06 -1.00331e-06 
+dump_lebedeva_045.cfg:2 2.25 2.25 3.35 -3.31452e-06 2.43298e-06 2.43298e-06 -1.05167e-06 
+dump_lebedeva_046.cfg:2 2.3 2.3 3.35 -3.43869e-06 2.53444e-06 2.53444e-06 -1.10265e-06 
+dump_lebedeva_047.cfg:2 2.35 2.35 3.35 -3.56805e-06 2.6407e-06 2.6407e-06 -1.15638e-06 
+dump_lebedeva_048.cfg:2 2.4 2.4 3.35 -3.70284e-06 2.752e-06 2.752e-06 -1.21305e-06 
+dump_lebedeva_049.cfg:2 2.45 2.45 3.35 -3.84334e-06 2.86861e-06 2.86861e-06 -1.27283e-06 
+dump_lebedeva_050.cfg:2 2.5 2.5 3.35 -3.9898e-06 2.99082e-06 2.99082e-06 -1.3359e-06 
+dump_lebedeva_051.cfg:2 2.55 2.55 3.35 -4.14252e-06 3.11892e-06 3.11892e-06 -1.40247e-06 
+dump_lebedeva_052.cfg:2 2.6 2.6 3.35 -4.30179e-06 3.25323e-06 3.25323e-06 -1.47275e-06 
+dump_lebedeva_053.cfg:2 2.65 2.65 3.35 -4.46795e-06 3.39408e-06 3.39408e-06 -1.54696e-06 
+dump_lebedeva_054.cfg:2 2.7 2.7 3.35 -4.64132e-06 3.54184e-06 3.54184e-06 -1.62536e-06 
+dump_lebedeva_055.cfg:2 2.75 2.75 3.35 -4.82225e-06 3.69686e-06 3.69686e-06 -1.70821e-06 
+dump_lebedeva_056.cfg:2 2.8 2.8 3.35 -5.01113e-06 3.85956e-06 3.85956e-06 -1.79577e-06 
+dump_lebedeva_057.cfg:2 2.85 2.85 3.35 -5.20835e-06 4.03036e-06 4.03036e-06 -1.88835e-06 
+dump_lebedeva_058.cfg:2 2.9 2.9 3.35 -5.41431e-06 4.2097e-06 4.2097e-06 -1.98627e-06 
+dump_lebedeva_059.cfg:2 2.95 2.95 3.35 -5.62947e-06 4.39805e-06 4.39805e-06 -2.08985e-06 
+dump_lebedeva_060.cfg:2 3 3 3.35 -5.85427e-06 4.59593e-06 4.59593e-06 -2.19948e-06 
+dump_lebedeva_061.cfg:2 3.05 3.05 3.35 -6.08923e-06 4.80386e-06 4.80386e-06 -2.31553e-06 
+dump_lebedeva_062.cfg:2 3.1 3.1 3.35 -6.33484e-06 5.02241e-06 5.02241e-06 -2.43842e-06 
+dump_lebedeva_063.cfg:2 3.15 3.15 3.35 -6.59165e-06 5.25219e-06 5.25219e-06 -2.56859e-06 
+dump_lebedeva_064.cfg:2 3.2 3.2 3.35 -6.86025e-06 5.49384e-06 5.49384e-06 -2.70652e-06 
+dump_lebedeva_065.cfg:2 3.25 3.25 3.35 -7.14125e-06 5.74802e-06 5.74802e-06 -2.85272e-06 
+dump_lebedeva_066.cfg:2 3.3 3.3 3.35 -7.43528e-06 6.01548e-06 6.01548e-06 -3.00774e-06 
+dump_lebedeva_067.cfg:2 3.35 3.35 3.35 -7.74303e-06 6.29696e-06 6.29696e-06 -3.17215e-06 
+dump_lebedeva_068.cfg:2 3.4 3.4 3.35 -8.06522e-06 6.5933e-06 6.5933e-06 -3.3466e-06 
+dump_lebedeva_069.cfg:2 3.45 3.45 3.35 -8.40262e-06 6.90535e-06 6.90535e-06 -3.53174e-06 
+dump_lebedeva_070.cfg:2 3.5 3.5 3.35 -8.75603e-06 7.23404e-06 7.23404e-06 -3.72831e-06 
+dump_lebedeva_071.cfg:2 3.55 3.55 3.35 -9.12632e-06 7.58035e-06 7.58035e-06 -3.93708e-06 
+dump_lebedeva_072.cfg:2 3.6 3.6 3.35 -9.51438e-06 7.94533e-06 7.94533e-06 -4.15889e-06 
+dump_lebedeva_073.cfg:2 3.65 3.65 3.35 -9.92118e-06 8.33009e-06 8.33009e-06 -4.39462e-06 
+dump_lebedeva_074.cfg:2 3.7 3.7 3.35 -1.03477e-05 8.73582e-06 8.73582e-06 -4.64524e-06 
+dump_lebedeva_075.cfg:2 3.75 3.75 3.35 -1.07951e-05 9.16377e-06 9.16377e-06 -4.91178e-06 
+dump_lebedeva_076.cfg:2 3.8 3.8 3.35 -1.12645e-05 9.61529e-06 9.61529e-06 -5.19536e-06 
+dump_lebedeva_077.cfg:2 3.85 3.85 3.35 -1.17571e-05 1.00918e-05 1.00918e-05 -5.49717e-06 
+dump_lebedeva_078.cfg:2 3.9 3.9 3.35 -1.22741e-05 1.05949e-05 1.05949e-05 -5.8185e-06 
+dump_lebedeva_079.cfg:2 3.95 3.95 3.35 -1.2817e-05 1.11261e-05 1.11261e-05 -6.16074e-06 
+dump_lebedeva_080.cfg:2 4 4 3.35 -1.33872e-05 1.16872e-05 1.16872e-05 -6.52537e-06 
+dump_lebedeva_081.cfg:2 4.05 4.05 3.35 -1.39863e-05 1.22801e-05 1.22801e-05 -6.91402e-06 
+dump_lebedeva_082.cfg:2 4.1 4.1 3.35 -1.46158e-05 1.29067e-05 1.29067e-05 -7.32841e-06 
+dump_lebedeva_083.cfg:2 4.15 4.15 3.35 -1.52776e-05 1.35692e-05 1.35692e-05 -7.77041e-06 
+dump_lebedeva_084.cfg:2 4.2 4.2 3.35 -1.59734e-05 1.42698e-05 1.42698e-05 -8.24204e-06 
+dump_lebedeva_085.cfg:2 4.25 4.25 3.35 -1.67052e-05 1.50109e-05 1.50109e-05 -8.74547e-06 
+dump_lebedeva_086.cfg:2 4.3 4.3 3.35 -1.74752e-05 1.57951e-05 1.57951e-05 -9.28307e-06 
+dump_lebedeva_087.cfg:2 4.35 4.35 3.35 -1.82855e-05 1.66251e-05 1.66251e-05 -9.85736e-06 
+dump_lebedeva_088.cfg:2 4.4 4.4 3.35 -1.91385e-05 1.75039e-05 1.75039e-05 -1.04711e-05 
+dump_lebedeva_089.cfg:2 4.45 4.45 3.35 -2.00367e-05 1.84346e-05 1.84346e-05 -1.11272e-05 
+dump_lebedeva_090.cfg:2 4.5 4.5 3.35 -2.09829e-05 1.94207e-05 1.94207e-05 -1.1829e-05 
+dump_lebedeva_091.cfg:2 4.55 4.55 3.35 -2.19798e-05 2.04656e-05 2.04656e-05 -1.25798e-05 
+dump_lebedeva_092.cfg:2 4.6 4.6 3.35 -2.30305e-05 2.15733e-05 2.15733e-05 -1.33834e-05 
+dump_lebedeva_093.cfg:2 4.65 4.65 3.35 -2.41382e-05 2.27478e-05 2.27478e-05 -1.42439e-05 
+dump_lebedeva_094.cfg:2 4.7 4.7 3.35 -2.53065e-05 2.39936e-05 2.39936e-05 -1.51657e-05 
+dump_lebedeva_095.cfg:2 4.75 4.75 3.35 -2.65389e-05 2.53153e-05 2.53153e-05 -1.61536e-05 
+dump_lebedeva_096.cfg:2 4.8 4.8 3.35 -2.78393e-05 2.67182e-05 2.67182e-05 -1.72127e-05 
+dump_lebedeva_097.cfg:2 4.85 4.85 3.35 -2.92121e-05 2.82074e-05 2.82074e-05 -1.83485e-05 
+dump_lebedeva_098.cfg:2 4.9 4.9 3.35 -3.06616e-05 2.9789e-05 2.9789e-05 -1.95673e-05 
+dump_lebedeva_099.cfg:2 4.95 4.95 3.35 -3.21926e-05 3.1469e-05 3.1469e-05 -2.08755e-05 
+dump_lebedeva_100.cfg:2 5 5 3.35 -3.38103e-05 3.32542e-05 3.32542e-05 -2.22803e-05 
+dump_lebedeva_101.cfg:2 5.05 5.05 3.35 -3.55199e-05 3.51516e-05 3.51516e-05 -2.37895e-05 
+dump_lebedeva_102.cfg:2 5.1 5.1 3.35 -3.73274e-05 3.7169e-05 3.7169e-05 -2.54115e-05 
+dump_lebedeva_103.cfg:2 5.15 5.15 3.35 -3.9239e-05 3.93146e-05 3.93146e-05 -2.71554e-05 
+dump_lebedeva_104.cfg:2 5.2 5.2 3.35 -4.12612e-05 4.15971e-05 4.15971e-05 -2.90313e-05 
+dump_lebedeva_105.cfg:2 5.25 5.25 3.35 -4.34011e-05 4.4026e-05 4.4026e-05 -3.10499e-05 
+dump_lebedeva_106.cfg:2 5.3 5.3 3.35 -4.56664e-05 4.66115e-05 4.66115e-05 -3.32231e-05 
+dump_lebedeva_107.cfg:2 5.35 5.35 3.35 -4.80651e-05 4.93643e-05 4.93643e-05 -3.55636e-05 
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+dump_lebedeva_279.cfg:2 13.95 13.95 3.35 -0.00010182 -0.000113845 -0.000113845 -9.65522e-05 
+dump_lebedeva_280.cfg:2 14 14 3.35 -9.62998e-05 -0.000107044 -0.000107044 -8.96501e-05 
+dump_lebedeva_281.cfg:2 14.05 14.05 3.35 -9.11085e-05 -0.000100678 -0.000100678 -8.32771e-05 
+dump_lebedeva_282.cfg:2 14.1 14.1 3.35 -8.62253e-05 -9.47167e-05 -9.47167e-05 -7.73906e-05 
+dump_lebedeva_283.cfg:2 14.15 14.15 3.35 -8.16306e-05 -8.91338e-05 -8.91338e-05 -7.19515e-05 
+dump_lebedeva_284.cfg:2 14.2 14.2 3.35 -7.7306e-05 -8.39045e-05 -8.39045e-05 -6.69239e-05 
+dump_lebedeva_285.cfg:2 14.25 14.25 3.35 -7.32346e-05 -7.90054e-05 -7.90054e-05 -6.22749e-05 
+dump_lebedeva_286.cfg:2 14.3 14.3 3.35 -6.94003e-05 -7.44146e-05 -7.44146e-05 -5.79742e-05 
+dump_lebedeva_287.cfg:2 14.35 14.35 3.35 -6.57883e-05 -7.01119e-05 -7.01119e-05 -5.39942e-05 
+dump_lebedeva_288.cfg:2 14.4 14.4 3.35 -6.23847e-05 -6.60782e-05 -6.60782e-05 -5.03095e-05 
+dump_lebedeva_289.cfg:2 14.45 14.45 3.35 -5.91763e-05 -6.22957e-05 -6.22957e-05 -4.68968e-05 
+dump_lebedeva_290.cfg:2 14.5 14.5 3.35 -5.61512e-05 -5.8748e-05 -5.8748e-05 -4.37346e-05 
+dump_lebedeva_291.cfg:2 14.55 14.55 3.35 -5.32979e-05 -5.54196e-05 -5.54196e-05 -4.08035e-05 
+dump_lebedeva_292.cfg:2 14.6 14.6 3.35 -5.06058e-05 -5.22962e-05 -5.22962e-05 -3.80853e-05 
+dump_lebedeva_293.cfg:2 14.65 14.65 3.35 -4.80651e-05 -4.93643e-05 -4.93643e-05 -3.55636e-05 
+dump_lebedeva_294.cfg:2 14.7 14.7 3.35 -4.56664e-05 -4.66115e-05 -4.66115e-05 -3.32231e-05 
+dump_lebedeva_295.cfg:2 14.75 14.75 3.35 -4.34011e-05 -4.4026e-05 -4.4026e-05 -3.10499e-05 
+dump_lebedeva_296.cfg:2 14.8 14.8 3.35 -4.12612e-05 -4.15971e-05 -4.15971e-05 -2.90313e-05 
+dump_lebedeva_297.cfg:2 14.85 14.85 3.35 -3.9239e-05 -3.93146e-05 -3.93146e-05 -2.71554e-05 
+dump_lebedeva_298.cfg:2 14.9 14.9 3.35 -3.73274e-05 -3.7169e-05 -3.7169e-05 -2.54115e-05 
+dump_lebedeva_299.cfg:2 14.95 14.95 3.35 -3.55199e-05 -3.51516e-05 -3.51516e-05 -2.37895e-05 
+dump_lebedeva_300.cfg:2 15 15 3.35 -3.38103e-05 -3.32542e-05 -3.32542e-05 -2.22803e-05 
+dump_lebedeva_301.cfg:2 15.05 15.05 3.35 -3.21926e-05 -3.1469e-05 -3.1469e-05 -2.08755e-05 
+dump_lebedeva_302.cfg:2 15.1 15.1 3.35 -3.06616e-05 -2.9789e-05 -2.9789e-05 -1.95673e-05 
+dump_lebedeva_303.cfg:2 15.15 15.15 3.35 -2.92121e-05 -2.82074e-05 -2.82074e-05 -1.83485e-05 
+dump_lebedeva_304.cfg:2 15.2 15.2 3.35 -2.78393e-05 -2.67182e-05 -2.67182e-05 -1.72127e-05 
+dump_lebedeva_305.cfg:2 15.25 15.25 3.35 -2.65389e-05 -2.53153e-05 -2.53153e-05 -1.61536e-05 
+dump_lebedeva_306.cfg:2 15.3 15.3 3.35 -2.53065e-05 -2.39936e-05 -2.39936e-05 -1.51657e-05 
+dump_lebedeva_307.cfg:2 15.35 15.35 3.35 -2.41382e-05 -2.27478e-05 -2.27478e-05 -1.42439e-05 
+dump_lebedeva_308.cfg:2 15.4 15.4 3.35 -2.30305e-05 -2.15733e-05 -2.15733e-05 -1.33834e-05 
+dump_lebedeva_309.cfg:2 15.45 15.45 3.35 -2.19798e-05 -2.04656e-05 -2.04656e-05 -1.25798e-05 
+dump_lebedeva_310.cfg:2 15.5 15.5 3.35 -2.09829e-05 -1.94207e-05 -1.94207e-05 -1.1829e-05 
+dump_lebedeva_311.cfg:2 15.55 15.55 3.35 -2.00367e-05 -1.84346e-05 -1.84346e-05 -1.11272e-05 
+dump_lebedeva_312.cfg:2 15.6 15.6 3.35 -1.91385e-05 -1.75039e-05 -1.75039e-05 -1.04711e-05 
+dump_lebedeva_313.cfg:2 15.65 15.65 3.35 -1.82855e-05 -1.66251e-05 -1.66251e-05 -9.85736e-06 
+dump_lebedeva_314.cfg:2 15.7 15.7 3.35 -1.74752e-05 -1.57951e-05 -1.57951e-05 -9.28307e-06 
+dump_lebedeva_315.cfg:2 15.75 15.75 3.35 -1.67052e-05 -1.50109e-05 -1.50109e-05 -8.74547e-06 
+dump_lebedeva_316.cfg:2 15.8 15.8 3.35 -1.59734e-05 -1.42698e-05 -1.42698e-05 -8.24204e-06 
+dump_lebedeva_317.cfg:2 15.85 15.85 3.35 -1.52776e-05 -1.35692e-05 -1.35692e-05 -7.77041e-06 
+dump_lebedeva_318.cfg:2 15.9 15.9 3.35 -1.46158e-05 -1.29067e-05 -1.29067e-05 -7.32841e-06 
+dump_lebedeva_319.cfg:2 15.95 15.95 3.35 -1.39863e-05 -1.22801e-05 -1.22801e-05 -6.91402e-06 
+dump_lebedeva_320.cfg:2 16 16 3.35 -1.33872e-05 -1.16872e-05 -1.16872e-05 -6.52537e-06 
+dump_lebedeva_321.cfg:2 16.05 16.05 3.35 -1.2817e-05 -1.11261e-05 -1.11261e-05 -6.16074e-06 
+dump_lebedeva_322.cfg:2 16.1 16.1 3.35 -1.22741e-05 -1.05949e-05 -1.05949e-05 -5.8185e-06 
+dump_lebedeva_323.cfg:2 16.15 16.15 3.35 -1.17571e-05 -1.00918e-05 -1.00918e-05 -5.49717e-06 
+dump_lebedeva_324.cfg:2 16.2 16.2 3.35 -1.12645e-05 -9.61529e-06 -9.61529e-06 -5.19536e-06 
+dump_lebedeva_325.cfg:2 16.25 16.25 3.35 -1.07951e-05 -9.16377e-06 -9.16377e-06 -4.91178e-06 
+dump_lebedeva_326.cfg:2 16.3 16.3 3.35 -1.03477e-05 -8.73582e-06 -8.73582e-06 -4.64524e-06 
+dump_lebedeva_327.cfg:2 16.35 16.35 3.35 -9.92118e-06 -8.33009e-06 -8.33009e-06 -4.39462e-06 
+dump_lebedeva_328.cfg:2 16.4 16.4 3.35 -9.51438e-06 -7.94533e-06 -7.94533e-06 -4.15889e-06 
+dump_lebedeva_329.cfg:2 16.45 16.45 3.35 -9.12632e-06 -7.58035e-06 -7.58035e-06 -3.93708e-06 
+dump_lebedeva_330.cfg:2 16.5 16.5 3.35 -8.75603e-06 -7.23404e-06 -7.23404e-06 -3.72831e-06 
+dump_lebedeva_331.cfg:2 16.55 16.55 3.35 -8.40262e-06 -6.90535e-06 -6.90535e-06 -3.53174e-06 
+dump_lebedeva_332.cfg:2 16.6 16.6 3.35 -8.06522e-06 -6.5933e-06 -6.5933e-06 -3.3466e-06 
+dump_lebedeva_333.cfg:2 16.65 16.65 3.35 -7.74303e-06 -6.29696e-06 -6.29696e-06 -3.17215e-06 
+dump_lebedeva_334.cfg:2 16.7 16.7 3.35 -7.43528e-06 -6.01548e-06 -6.01548e-06 -3.00774e-06 
+dump_lebedeva_335.cfg:2 16.75 16.75 3.35 -7.14125e-06 -5.74802e-06 -5.74802e-06 -2.85272e-06 
+dump_lebedeva_336.cfg:2 16.8 16.8 3.35 -6.86025e-06 -5.49384e-06 -5.49384e-06 -2.70652e-06 
+dump_lebedeva_337.cfg:2 16.85 16.85 3.35 -6.59165e-06 -5.25219e-06 -5.25219e-06 -2.56859e-06 
+dump_lebedeva_338.cfg:2 16.9 16.9 3.35 -6.33484e-06 -5.02241e-06 -5.02241e-06 -2.43842e-06 
+dump_lebedeva_339.cfg:2 16.95 16.95 3.35 -6.08923e-06 -4.80386e-06 -4.80386e-06 -2.31553e-06 
+dump_lebedeva_340.cfg:2 17 17 3.35 -5.85427e-06 -4.59593e-06 -4.59593e-06 -2.19948e-06 
+dump_lebedeva_341.cfg:2 17.05 17.05 3.35 -5.62947e-06 -4.39805e-06 -4.39805e-06 -2.08985e-06 
+dump_lebedeva_342.cfg:2 17.1 17.1 3.35 -5.41431e-06 -4.2097e-06 -4.2097e-06 -1.98627e-06 
+dump_lebedeva_343.cfg:2 17.15 17.15 3.35 -5.20835e-06 -4.03036e-06 -4.03036e-06 -1.88835e-06 
+dump_lebedeva_344.cfg:2 17.2 17.2 3.35 -5.01113e-06 -3.85956e-06 -3.85956e-06 -1.79577e-06 
+dump_lebedeva_345.cfg:2 17.25 17.25 3.35 -4.82225e-06 -3.69686e-06 -3.69686e-06 -1.70821e-06 
+dump_lebedeva_346.cfg:2 17.3 17.3 3.35 -4.64132e-06 -3.54184e-06 -3.54184e-06 -1.62536e-06 
+dump_lebedeva_347.cfg:2 17.35 17.35 3.35 -4.46795e-06 -3.39408e-06 -3.39408e-06 -1.54696e-06 
+dump_lebedeva_348.cfg:2 17.4 17.4 3.35 -4.30179e-06 -3.25323e-06 -3.25323e-06 -1.47275e-06 
+dump_lebedeva_349.cfg:2 17.45 17.45 3.35 -4.14252e-06 -3.11892e-06 -3.11892e-06 -1.40247e-06 
+dump_lebedeva_350.cfg:2 17.5 17.5 3.35 -3.9898e-06 -2.99082e-06 -2.99082e-06 -1.3359e-06 
+dump_lebedeva_351.cfg:2 17.55 17.55 3.35 -3.84334e-06 -2.86861e-06 -2.86861e-06 -1.27283e-06 
+dump_lebedeva_352.cfg:2 17.6 17.6 3.35 -3.70284e-06 -2.752e-06 -2.752e-06 -1.21305e-06 
+dump_lebedeva_353.cfg:2 17.65 17.65 3.35 -3.56805e-06 -2.6407e-06 -2.6407e-06 -1.15638e-06 
+dump_lebedeva_354.cfg:2 17.7 17.7 3.35 -3.43869e-06 -2.53444e-06 -2.53444e-06 -1.10265e-06 
+dump_lebedeva_355.cfg:2 17.75 17.75 3.35 -3.31452e-06 -2.43298e-06 -2.43298e-06 -1.05167e-06 
+dump_lebedeva_356.cfg:2 17.8 17.8 3.35 -3.19532e-06 -2.33607e-06 -2.33607e-06 -1.00331e-06 
+dump_lebedeva_357.cfg:2 17.85 17.85 3.35 -3.08085e-06 -2.24349e-06 -2.24349e-06 -9.57413e-07 
+dump_lebedeva_358.cfg:2 17.9 17.9 3.35 -2.9709e-06 -2.15503e-06 -2.15503e-06 -9.1384e-07 
+dump_lebedeva_359.cfg:2 17.95 17.95 3.35 -2.86528e-06 -2.07047e-06 -2.07047e-06 -8.72464e-07 
+dump_lebedeva_360.cfg:2 18 18 3.35 -2.76379e-06 -1.98965e-06 -1.98965e-06 -8.33165e-07 
+dump_lebedeva_361.cfg:2 18.05 18.05 3.35 -2.66625e-06 -1.91236e-06 -1.91236e-06 -7.95827e-07 
+dump_lebedeva_362.cfg:2 18.1 18.1 3.35 -2.5725e-06 -1.83844e-06 -1.83844e-06 -7.60344e-07 
+dump_lebedeva_363.cfg:2 18.15 18.15 3.35 -2.48236e-06 -1.76774e-06 -1.76774e-06 -7.26615e-07 
+dump_lebedeva_364.cfg:2 18.2 18.2 3.35 -2.39567e-06 -1.70008e-06 -1.70008e-06 -6.94545e-07 
+dump_lebedeva_365.cfg:2 18.25 18.25 3.35 -2.3123e-06 -1.63533e-06 -1.63533e-06 -6.64045e-07 
+dump_lebedeva_366.cfg:2 18.3 18.3 3.35 -2.23209e-06 -1.57336e-06 -1.57336e-06 -6.3503e-07 
+dump_lebedeva_367.cfg:2 18.35 18.35 3.35 -2.15492e-06 -1.51402e-06 -1.51402e-06 -6.07422e-07 
+dump_lebedeva_368.cfg:2 18.4 18.4 3.35 -2.08065e-06 -1.4572e-06 -1.4572e-06 -5.81145e-07 
+dump_lebedeva_369.cfg:2 18.45 18.45 3.35 -2.00916e-06 -1.40277e-06 -1.40277e-06 -5.56129e-07 
+dump_lebedeva_370.cfg:2 18.5 18.5 3.35 -1.94033e-06 -1.35063e-06 -1.35063e-06 -5.32308e-07 
+dump_lebedeva_371.cfg:2 18.55 18.55 3.35 -1.87406e-06 -1.30067e-06 -1.30067e-06 -5.0962e-07 
+dump_lebedeva_372.cfg:2 18.6 18.6 3.35 -1.81023e-06 -1.25279e-06 -1.25279e-06 -4.88004e-07 
+dump_lebedeva_373.cfg:2 18.65 18.65 3.35 -1.74875e-06 -1.20689e-06 -1.20689e-06 -4.67407e-07 
+dump_lebedeva_374.cfg:2 18.7 18.7 3.35 -1.68951e-06 -1.16288e-06 -1.16288e-06 -4.47775e-07 
+dump_lebedeva_375.cfg:2 18.75 18.75 3.35 -1.63243e-06 -1.12067e-06 -1.12067e-06 -4.29058e-07 
+dump_lebedeva_376.cfg:2 18.8 18.8 3.35 -1.57742e-06 -1.08019e-06 -1.08019e-06 -4.1121e-07 
+dump_lebedeva_377.cfg:2 18.85 18.85 3.35 -1.52438e-06 -1.04136e-06 -1.04136e-06 -3.94187e-07 
+dump_lebedeva_378.cfg:2 18.9 18.9 3.35 -1.47325e-06 -1.0041e-06 -1.0041e-06 -3.77946e-07 
+dump_lebedeva_379.cfg:2 18.95 18.95 3.35 -1.42395e-06 -9.68333e-07 -9.68333e-07 -3.62449e-07 
+dump_lebedeva_380.cfg:2 19 19 3.35 -1.3764e-06 -9.34005e-07 -9.34005e-07 -3.47657e-07 
+dump_lebedeva_381.cfg:2 19.05 19.05 3.35 -1.33053e-06 -9.01046e-07 -9.01046e-07 -3.33537e-07 
+dump_lebedeva_382.cfg:2 19.1 19.1 3.35 -1.28627e-06 -8.69398e-07 -8.69398e-07 -3.20053e-07 
+dump_lebedeva_383.cfg:2 19.15 19.15 3.35 -1.24357e-06 -8.39001e-07 -8.39001e-07 -3.07175e-07 
+dump_lebedeva_384.cfg:2 19.2 19.2 3.35 -1.20235e-06 -8.09802e-07 -8.09802e-07 -2.94873e-07 
+dump_lebedeva_385.cfg:2 19.25 19.25 3.35 -1.16257e-06 -7.81747e-07 -7.81747e-07 -2.83119e-07 
+dump_lebedeva_386.cfg:2 19.3 19.3 3.35 -1.12416e-06 -7.54787e-07 -7.54787e-07 -2.71886e-07 
+dump_lebedeva_387.cfg:2 19.35 19.35 3.35 -1.08707e-06 -7.28875e-07 -7.28875e-07 -2.61148e-07 
+dump_lebedeva_388.cfg:2 19.4 19.4 3.35 -1.05125e-06 -7.03966e-07 -7.03966e-07 -2.50881e-07 
+dump_lebedeva_389.cfg:2 19.45 19.45 3.35 -1.01666e-06 -6.80016e-07 -6.80016e-07 -2.41064e-07 
+dump_lebedeva_390.cfg:2 19.5 19.5 3.35 -9.83237e-07 -6.56984e-07 -6.56984e-07 -2.31673e-07 
+dump_lebedeva_391.cfg:2 19.55 19.55 3.35 -9.50945e-07 -6.34832e-07 -6.34832e-07 -2.2269e-07 
+dump_lebedeva_392.cfg:2 19.6 19.6 3.35 -9.19739e-07 -6.13522e-07 -6.13522e-07 -2.14094e-07 
+dump_lebedeva_393.cfg:2 19.65 19.65 3.35 -8.89579e-07 -5.93019e-07 -5.93019e-07 -2.05867e-07 
+dump_lebedeva_394.cfg:2 19.7 19.7 3.35 -8.60425e-07 -5.73288e-07 -5.73288e-07 -1.97991e-07 
+dump_lebedeva_395.cfg:2 19.75 19.75 3.35 -8.32238e-07 -5.54298e-07 -5.54298e-07 -1.90451e-07 
+dump_lebedeva_396.cfg:2 19.8 19.8 3.35 -8.04983e-07 -5.36017e-07 -5.36017e-07 -1.8323e-07 
+dump_lebedeva_397.cfg:2 19.85 19.85 3.35 -7.78625e-07 -5.18417e-07 -5.18417e-07 -1.76314e-07 
+dump_lebedeva_398.cfg:2 19.9 19.9 3.35 -7.5313e-07 -5.01468e-07 -5.01468e-07 -1.69689e-07 
+dump_lebedeva_399.cfg:2 19.95 19.95 3.35 -7.28468e-07 -4.85145e-07 -4.85145e-07 -1.6334e-07 
diff --git a/examples/USER/misc/lebedeva/LebDer.pl b/examples/USER/misc/lebedeva/LebDer.pl
new file mode 100755
index 0000000000..5b449358d3
--- /dev/null
+++ b/examples/USER/misc/lebedeva/LebDer.pl
@@ -0,0 +1,90 @@
+#!/usr/bin/perl
+# Computes potential energy of atom as a function of distance from another atom 
+# and computes numerical derivates of potential. 
+# The script was used to check if results from LAMMPS (using 2particles.in)
+# are the same as these computed b this script.
+# Prints results to STDOUT.
+# Hence, use it like this:
+# ./LebDer.pl > PerlResult.dat
+# After that use lebedeva00.plot
+#
+# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
+# Email: softquake@gmail.com
+
+# Parameters used by ZJK for Lebedeva
+my $LEB_A = -14.558;
+my $LEB_B = 21.204;
+my $LEB_alpha = 4.16;
+my $LEB_C = 1.8;
+my $LEB_D1 = -0.862;
+my $LEB_D2 = 0.10049; # has very strong influence on position of minimum
+my $LEB_lambda1 = 0.6; # has influance on splitting of AB-AA.
+my $LEB_lambda2 = 0.4; # has strong influence on position of minimum
+my $LEB_z0 = 3.198;
+my $LEBSCALE =1.0;
+
+$Z0=3.35;
+
+$CX0 = 10;
+$CY0 = 10;
+
+for (my $t=0; $t<400; $t++) { 
+	my $X0 = 0.001 + 0.05*$t;
+	my $Y0 = 0.001 + 0.05*$t;
+	my $Z  = $Z0;
+	print $X0, "\t", $Y0, "\t", $Z, "\t",&LEB($X0, $Y0, $Z), "\t", &DLEBX($X0, $Y0, $Z),"\t",&DLEBY($X0, $Y0, $Z), "\t", &DLEBZ($X0, $Y0, $Z),"\n";
+}
+
+###############################################################################################
+
+sub LEB {
+	my $x = shift;
+	my $y = shift;
+	my $z = shift;
+	
+	my $rho2 = ($x-$CX0)*($x-$CX0) + ($y-$CY0)*($y-$CY0);
+	my $r   = sqrt($rho2 + ($Z0)*($Z0));
+	my $zr  = ($LEB_z0/$r)*($LEB_z0/$r);
+	my $zr6 = $zr*$zr*$zr;
+
+	my $ONE = $LEB_C*(1+$LEB_D1*$rho2+$LEB_D2*$rho2*$rho2);
+	my $TWO = exp(-$LEB_lambda1*$rho2)*exp(-$LEB_lambda2*($z*$z-$LEB_z0*$LEB_z0));
+	my $U   = $LEB_A*$zr6 +$LEB_B*exp(-$LEB_alpha*($r-$LEB_z0)) + $ONE*$TWO;
+	return $U;
+}
+
+sub DLEBX { # finding derivative at $x
+	my $x = shift;
+	my $y = shift;
+	my $z = shift;
+
+        my $h = 0.0001;
+
+        my $D = (&LEB($x+$h, $y, $z)-&LEB($x-$h, $y, $z))/(2*$h);
+        
+        return $D;
+}
+
+sub DLEBY { # finding derivative at $y
+	my $x = shift;
+	my $y = shift;
+	my $z = shift;
+
+        my $h = 0.0001;
+
+        my $D = (&LEB($x, $y+$h, $z)-&LEB($x, $y-$h, $z))/(2*$h);
+        
+        return $D;
+}
+
+sub DLEBZ { # finding derivative at $z
+	my $x = shift;
+	my $y = shift;
+	my $z = shift;
+
+        my $h = 0.0001;
+
+        my $D = (&LEB($x, $y, $z+$h)-&LEB($x, $y, $z-$h))/(2*$h);
+        
+        return $D;
+}
diff --git a/examples/USER/misc/lebedeva/lebedeva00.plot b/examples/USER/misc/lebedeva/lebedeva00.plot
new file mode 100644
index 0000000000..a598c3e6b1
--- /dev/null
+++ b/examples/USER/misc/lebedeva/lebedeva00.plot
@@ -0,0 +1,34 @@
+# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
+# Email: softquake@gmail.com
+
+set term x11;
+unset log
+unset title
+set size 1.0,1.0
+
+set encoding iso_8859_1
+#set term postscript eps enhanced color "Helvetica" 18;
+#set output "lebedeva00.eps"
+
+set zero 1e-018;
+
+set xlabel "x,y [{\305}]" font "Helvetica,18";
+set ylabel "U [eV/atom]" font "Helvetica,18";
+
+set key font ",18"
+
+set key right
+set key top
+
+set pointsize 1.2
+
+set xrange [0:20]
+set yrange [-0.002:0.001]
+#set yrange [-0.01:0.01]
+#set yrange [*:*]
+
+plot \
+	"LamppsResult.dat" u 2:5 t "Leb LAMMPS",\
+	"PerlResult.dat" u 1:($4*0.001/2.) w l t "Leb Perl"
+
+exit
diff --git a/potentials/CC.Lebedeva b/potentials/CC.Lebedeva
new file mode 100644
index 0000000000..930f7b4328
--- /dev/null
+++ b/potentials/CC.Lebedeva
@@ -0,0 +1,14 @@
+# Lebedeva Potential. Original values from Lebedeva. May be played with ;)
+#
+# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin, 
+# Modeling of graphene-based NEMS
+# Physica E 44 (6), 949 (2012)
+# https://doi.org/10.1016/j.physe.2011.07.018
+#
+# Parameters must be in this order as here, otherwise their values may be changed. 
+# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
+#      A       B           C       z0     alpha   D1      D2       lambda1   lambda2     S
+# These are values according to Levedeva et al
+#C  C   10.510  11.6523.34  35.883  3.34   4.16   -0.86232 0.10049  0.48703   0.46445     1.0
+# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
+C  C   14.558  21.204  1.8  3.198   4.16   -0.862 0.10049  0.6   0.4     1.0
diff --git a/src/USER-MISC/pair_lebedeva.cpp b/src/USER-MISC/pair_lebedeva.cpp
new file mode 100644
index 0000000000..ed43550610
--- /dev/null
+++ b/src/USER-MISC/pair_lebedeva.cpp
@@ -0,0 +1,436 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zbigniew Koziol 
+   (National Center for Nuclear Research, Poland)
+   e-mail: softquake at gmail dot com
+   Writing this was based on C code of Kolmogorov-Crespi potential 
+   of Jaap Kroes and others.
+  
+   This is potential described in
+   [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_lebedeva.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+PairLebedeva::PairLebedeva(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+
+  // initialize element to parameter maps
+  nelements = 0;
+  elements = NULL;
+  nparams = maxparam = 0;
+  params = NULL;
+  elem2param = NULL;
+  map = NULL;
+
+  // always compute energy offset
+  offset_flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLebedeva::~PairLebedeva()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cut);
+    memory->destroy(offset);
+  }
+
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
+  delete [] elements;
+  memory->destroy(params);
+  memory->destroy(elem2param);
+  if (allocated) delete [] map;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLebedeva::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
+  double rsq,r,rhosq,rho,exp1,exp2,exp3,r6,r8;
+  double frho,sumD,Ulm,fxy,fz,rdsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      // rho^2 = r^2 - z^2
+      rhosq = delx*delx + dely*dely;
+      rho = sqrt(rhosq);
+      rsq = rhosq + delz*delz;
+      
+      if (rsq < cutsq[itype][jtype]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r6 = rsq*rsq*rsq;
+        r8 = r6*rsq;
+
+        // store exponents
+        exp1 = exp(-p.alpha*(r-p.z0));
+        exp2 = exp(-p.lambda1*rhosq);
+        exp3 = exp(-p.lambda2*(delz*delz-p.z02));
+        sumD = 1+p.D1*rhosq+p.D2*rhosq*rhosq;
+        Ulm  = -p.A*p.z06/r6+ p.B*exp1+p.C*sumD*exp2*exp3;
+
+        // derivatives
+        fpair = -6.0*p.A*p.z06/r8+p.B*p.alpha*exp1/r; // used for x,y,z
+        der   = p.D1+2*p.D2*rhosq-p.lambda1*sumD; // used for x,y
+        fxy   = fpair - 2*p.C*exp2*exp3*der;
+        fz    = fpair + 2*p.C*p.lambda2*sumD*exp2*exp3;
+
+        f[i][0] += delx*fxy;
+        f[i][1] += dely*fxy;
+        f[i][2] += delz*fz;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fxy;
+          f[j][1] -= dely*fxy;
+          f[j][2] -= delz*fz;
+        }
+
+        if (eflag) {
+          evdwl = Ulm - offset[itype][jtype];
+        }
+
+        if (evflag){
+          ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
+                       -fxy,-fxy,-fz,delx,dely,delz);
+        }
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLebedeva::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(offset,n+1,n+1,"pair:offset");
+  map = new int[atom->ntypes+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLebedeva::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+  if (strcmp(force->pair_style,"hybrid/overlay")!=0)
+    error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLebedeva::coeff(int narg, char **arg)
+{
+  int i,j,n; 
+
+  if (narg != 3 + atom->ntypes) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete [] elements[i];
+    delete [] elements;
+  }
+  elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+  nelements = 0;
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (strcmp(arg[i],elements[j]) == 0) break;
+    map[i-2] = j;
+    if (j == nelements) {
+      n = strlen(arg[i]) + 1;
+      elements[j] = new char[n];
+      strcpy(elements[j],arg[i]);
+      nelements++;
+    }
+  }
+
+
+  read_file(arg[2]);
+  
+  double cut_one = cut_global;
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLebedeva::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    int iparam_ij = elem2param[map[i]][map[j]];
+    Param& p = params[iparam_ij];
+    offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
+  } else offset[i][j] = 0.0;
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   read Lebedeva potential file
+------------------------------------------------------------------------- */
+
+void PairLebedeva::read_file(char *filename)
+{
+  int params_per_line = 12;
+  char **words = new char*[params_per_line+1];
+  memory->sfree(params);
+  params = NULL;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  if (comm->me == 0) {
+    fp = force->open_potential(filename);
+    if (fp == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open Lebedeva potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each line out of file, skipping blank lines or leading '#'
+  // store line of params if all 3 element tags are in element list
+
+  int i,j,n,m,nwords,ielement,jelement;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Insufficient format in Lebedeva potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // ielement,jelement = 1st args
+    // if these 2 args are in element list, then parse this line
+    // else skip to next line (continue)
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
+      if (strcmp(words[1],elements[jelement]) == 0) break;
+    if (jelement == nelements) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      maxparam += DELTA;
+      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                          "pair:params");
+    }
+    params[nparams].ielement = ielement;
+    params[nparams].jelement = jelement;
+    params[nparams].A        = atof(words[2]);
+    params[nparams].B        = atof(words[3]);
+    params[nparams].C        = atof(words[4]);
+    params[nparams].z0       = atof(words[5]);
+    params[nparams].alpha    = atof(words[6]);
+    params[nparams].D1       = atof(words[7]);
+    params[nparams].D2       = atof(words[8]);
+    params[nparams].lambda1  = atof(words[9]);
+    params[nparams].lambda2  = atof(words[10]);
+    // S provides a convenient scaling of all energies
+    params[nparams].S        = atof(words[11]);
+
+    // energies in meV further scaled by S
+    double meV = 1.0e-3*params[nparams].S; 
+    params[nparams].A *= meV;
+    params[nparams].B *= meV;
+    params[nparams].C *= meV;
+
+    // precompute some quantities. That speeds up later process
+    params[nparams].z02 = pow(params[nparams].z0,2);
+    params[nparams].z06 = pow(params[nparams].z0,6);
+
+    nparams++;
+    if(nparams >= pow(atom->ntypes,3)) break;
+  }
+  memory->destroy(elem2param);
+  memory->create(elem2param,nelements,nelements,"pair:elem2param");
+  for (i = 0; i < nelements; i++) {
+    for (j = 0; j < nelements; j++) {
+      n = -1;
+      for (m = 0; m < nparams; m++) {
+        if (i == params[m].ielement && j == params[m].jelement) {
+          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          n = m;
+        }
+      }
+      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+      elem2param[i][j] = n;
+    }
+  }
+  delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_lebedeva.h b/src/USER-MISC/pair_lebedeva.h
new file mode 100644
index 0000000000..6db8f66d6a
--- /dev/null
+++ b/src/USER-MISC/pair_lebedeva.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lebedeva,PairLebedeva)
+
+#else
+
+#ifndef LMP_PAIR_Lebedeva_H
+#define LMP_PAIR_Lebedeva_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLebedeva : public Pair {
+ public:
+  PairLebedeva(class LAMMPS *);
+  virtual ~PairLebedeva();
+
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+
+ protected:
+  int me;
+
+  struct Param {
+    double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S;
+    double z02,z06;
+    int ielement,jelement;
+  };
+  Param *params;       // parameter set for I-J interactions
+  char **elements;     // names of unique elements
+  int **elem2param;    // mapping from element pairs to parameters
+  int *map;            // mapping from atom types to elements
+  int nelements;       // # of unique elements
+  int nparams;         // # of stored parameter sets
+  int maxparam;        // max # of parameter sets
+
+  double cut_global;
+  double **cut;
+  double **offset;
+  void read_file( char * );
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
+

From 1616886c976de761da054fe9fb114034865f1bf9 Mon Sep 17 00:00:00 2001
From: Zbigniew Koziol <softquake@gmail.com>
Date: Wed, 28 Nov 2018 11:56:39 +0100
Subject: [PATCH 045/405] Corrected Another attempt to add Lebedeva potential

---
 src/USER-MISC/pair_lebedeva.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/pair_lebedeva.cpp b/src/USER-MISC/pair_lebedeva.cpp
index ed43550610..16305e84cd 100644
--- a/src/USER-MISC/pair_lebedeva.cpp
+++ b/src/USER-MISC/pair_lebedeva.cpp
@@ -22,10 +22,10 @@
    [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <string.h>
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include "pair_lebedeva.h"
 #include "atom.h"
 #include "comm.h"

From 0d9e3779b809e2a9ddbd9b3a62ae9c858f952505 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Nov 2018 08:45:15 -0500
Subject: [PATCH 046/405] capitalization of pre-processor inclusion guard

---
 src/USER-MISC/pair_lebedeva.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/pair_lebedeva.h b/src/USER-MISC/pair_lebedeva.h
index 6db8f66d6a..66e759d202 100644
--- a/src/USER-MISC/pair_lebedeva.h
+++ b/src/USER-MISC/pair_lebedeva.h
@@ -17,8 +17,8 @@ PairStyle(lebedeva,PairLebedeva)
 
 #else
 
-#ifndef LMP_PAIR_Lebedeva_H
-#define LMP_PAIR_Lebedeva_H
+#ifndef LMP_PAIR_LEBEDEVA_H
+#define LMP_PAIR_LEBEDEVA_H
 
 #include "pair.h"
 

From eda79bd1c2363f4e43f42a4600e79f85aa3f1f92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Nov 2018 20:46:50 -0500
Subject: [PATCH 047/405] use shutil.rmtree() instead of calling 'rm -rf' for
 increased portability

---
 lib/gpu/Install.py      | 4 ++--
 lib/kim/Install.py      | 5 ++---
 lib/latte/Install.py    | 5 ++---
 lib/mscg/Install.py     | 8 +++-----
 lib/plumed/Install.py   | 8 +++-----
 lib/scafacos/Install.py | 8 +++-----
 lib/smd/Install.py      | 4 ++--
 lib/voronoi/Install.py  | 8 +++-----
 8 files changed, 20 insertions(+), 30 deletions(-)

diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index d1024c0085..14549f53b8 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -143,8 +143,8 @@ fp.close()
 
 if makeflag:
   print("Building libgpu.a ...")
-  cmd = "rm -f libgpu.a"
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  if os.path.exists("libgpu.a"):
+    os.remove("libgpu.a")
   cmd = "make -f Makefile.auto clean; make -f Makefile.auto"
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   print(txt.decode('UTF-8'))
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index d098250906..6cc1a1abc2 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,shutil
 
 # help message
 
@@ -177,8 +177,7 @@ if buildflag:
 
   if os.path.isdir(kimdir):
     print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir)
-    cmd = 'rm -rf "%s"' % kimdir
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree(kimdir)
 
   # configure LAMMPS to use kim-api to be installed
 
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 1e1f3040c2..07f89e9150 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,hashlib
+import sys,os,re,subprocess,hashlib,shutil
 
 # help message
 
@@ -167,8 +167,7 @@ if buildflag:
 
   print("Unpacking LATTE ...")
   if os.path.exists(lattedir):
-    cmd = 'rm -rf "%s"' % lattedir
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree(lattedir)
   cmd = 'cd "%s"; tar zxvf LATTE.tar.gz' % lattepath
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   os.remove("%s/LATTE.tar.gz" % lattepath)
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index ec70f13f6e..d613532d39 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,shutil
 
 # help message
 
@@ -139,15 +139,13 @@ if buildflag:
 
   print("Unpacking MS-CG tarfile ...")
   if os.path.exists("%s/%s" % (homepath,tardir)):
-    cmd = 'rm -rf "%s/%s"' % (homepath,tardir)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree("%s/%s" % (homepath,tardir))
   cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarfile)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   os.remove("%s/%s" % (homepath,tarfile))
   if os.path.basename(homedir) != tardir:
     if os.path.exists(homedir):
-      cmd = 'rm -rf "%s"' % homedir
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      shutil.rmtree(homedir)
     os.rename("%s/%s" % (homepath,tardir),homedir)
 
 # build MS-CG
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index cbe3a55937..8d844678cd 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,hashlib
+import sys,os,re,subprocess,hashlib,shutil
 
 # help message
 
@@ -169,11 +169,9 @@ if buildflag:
 
   print("Unpacking plumed2 source tarball ...")
   if os.path.exists("%s/plumed-%s" % (homepath,version)):
-    cmd = 'rm -rf "%s/plumed-%s"' % (homepath,version)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree("%s/plumed-%s" % (homepath,version))
   if os.path.exists(homedir):
-    cmd = 'rm -rf "%s"' % (homedir)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree(homedir)
   cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   os.remove("%s/%s" % (homepath,filename))
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index d23e8a3686..8e342ad1ba 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,shutil
 
 # help message
 
@@ -132,15 +132,13 @@ if buildflag:
 
   print("Unpacking Scafacos tarball ...")
   if os.path.exists("%s/%s" % (homepath,version)):
-    cmd = 'rm -rf "%s/%s"' % (homepath,version)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree("%s/%s" % (homepath,version))
   cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   os.remove("%s/%s.tar.gz" % (homepath,version))
   if os.path.basename(homedir) != version:
     if os.path.exists(homedir):
-      cmd = 'rm -rf "%s"' % homedir
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      shutil.rmtree(homedir)
     os.rename("%s/%s" % (homepath,version),homedir)
 
 # build Scafacos
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 9247cb449b..8d83b0f78a 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,glob,subprocess
+import sys,os,re,glob,subprocess,shutil
 
 # help message
 
@@ -139,7 +139,7 @@ if buildflag:
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
   for one in edir:
     if os.path.isdir(one):
-      subprocess.check_output('rm -rf "%s"' % one,stderr=subprocess.STDOUT,shell=True)
+      shutil.rmtree(one)
   cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index f40eb53bc6..4e8b457905 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,shutil
 
 # help message
 
@@ -136,15 +136,13 @@ if buildflag:
 
   print("Unpacking Voro++ tarball ...")
   if os.path.exists("%s/%s" % (homepath,version)):
-    cmd = 'rm -rf "%s/%s"' % (homepath,version)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.rmtree("%s/%s" % (homepath,version))
   cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   os.remove("%s/%s.tar.gz" % (homepath,version))
   if os.path.basename(homedir) != version:
     if os.path.exists(homedir):
-      cmd = 'rm -rf "%s"' % homedir
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      shutil.rmtree(homedir)
     os.rename("%s/%s" % (homepath,version),homedir)
 
 # build Voro++

From 4e9b987fec6a04bfdf916f4b0e348a34f567d70c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 29 Nov 2018 15:54:14 -0700
Subject: [PATCH 048/405] bug fix in original read_dump for add keep atom count

---
 src/read_dump.cpp | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 620e84e910..551cc63c9e 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -1050,12 +1050,17 @@ void ReadDump::process_atoms()
     }
   }
 
-  // if addflag = YESADD
+  // if addflag = YESADD or KEEPADD, update total atom count
+
+  if (addflag == YESADD || addflag == KEEPADD) {
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
+  // if addflag = YESADD,
   // assign consistent IDs to new snapshot atoms across all procs
 
   if (addflag == YESADD) {
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
     if (atom->natoms < 0 || atom->natoms >= MAXBIGINT)
       error->all(FLERR,"Too many total atoms");
     if (atom->tag_enable) atom->tag_extend();
@@ -1069,7 +1074,6 @@ void ReadDump::process_atoms()
 
   memory->destroy(updateflag);
   memory->destroy(newflag);
-
 }
 
 /* ----------------------------------------------------------------------

From 53e66dcd154d17c3887ba224ae1f0f6abfa97356 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Fri, 30 Nov 2018 22:35:10 -0700
Subject: [PATCH 049/405] bond/react: delete atoms

allows deleting of a user-specified set of atoms, based on topology
---
 doc/src/fix_bond_react.txt       | 33 ++++++++----
 src/USER-MISC/fix_bond_react.cpp | 88 ++++++++++++++++++++++++++++++++
 src/USER-MISC/fix_bond_react.h   |  4 +-
 3 files changed, 114 insertions(+), 11 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index b62bf68a75..e55e06b7d2 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -70,7 +70,8 @@ changes will be referred to as 'reactions' throughout this
 documentation. Topology changes are defined in pre- and post-reaction
 molecule templates and can include creation and deletion of bonds,
 angles, dihedrals, impropers, bond-types, angle-types, dihedral-types,
-atom-types, or atomic charges.
+atom-types, or atomic charges. In addition, reaction by-products or
+other molecules can be identified and deleted.
 
 Fix bond/react does not use quantum mechanical (eg. fix qmmm) or
 pairwise bond-order potential (eg. Tersoff or AIREBO) methods to
@@ -79,7 +80,7 @@ probabilistic criteria to effect predetermined topology changes in
 simulations using standard force fields.
 
 This fix was created to facilitate the dynamic creation of polymeric,
-amorphous or highly cross-linked systems. A suggested workflow for
+amorphous or highly-crosslinked systems. A suggested workflow for
 using this fix is: 1) identify a reaction to be simulated 2) build a
 molecule template of the reaction site before the reaction has
 occurred 3) build a molecule template of the reaction site after the
@@ -203,15 +204,16 @@ A discussion of correctly handling this is also provided on the
 The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
-contains one mandatory keyword and two optional keywords. The
+contains one mandatory keyword and three optional keywords. The
 mandatory keyword is 'equivalences' and the optional keywords are
-'edgeIDs' and 'customIDs':
+'edgeIDs' and 'deleteIDs' and 'customIDs':
 
 N {equivalences} = # of atoms N in the reaction molecule templates
 N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template
+N {deleteIDs} = # of atoms N that are specified for deletion
 N {customIDs} = # of atoms N that are specified for a custom update :pre
 
-The body of the map file contains two mandatory sections and two
+The body of the map file contains two mandatory sections and three
 optional sections. The first mandatory section begins with the keyword
 'BondingIDs' and lists the atom IDs of the bonding atom pair in the
 pre-reacted molecule template. The second mandatory section begins
@@ -222,10 +224,12 @@ second column is the corresponding atom ID of the post-reacted
 molecule template. The first optional section begins with the keyword
 'EdgeIDs' and lists the atom IDs of edge atoms in the pre-reacted
 molecule template. The second optional section begins with the keyword
-'Custom Edges' and allows for forcing the update of a specific atom's
-atomic charge. The first column is the ID of an atom near the edge of
-the pre-reacted molecule template, and the value of the second column
-is either 'none' or 'charges.' Further details are provided in the
+'DeleteIDs' and lists the atom IDs of pre-reaction template atoms to
+delete. The third optional section begins with the keyword 'Custom
+Edges' and allows for forcing the update of a specific atom's atomic
+charge. The first column is the ID of an atom near the edge of the
+pre-reacted molecule template, and the value of the second column is
+either 'none' or 'charges.' Further details are provided in the
 discussion of the 'update_edges' keyword.
 
 A sample map file is given below:
@@ -309,7 +313,16 @@ edge are unaffected by this setting.
 
 A few other considerations:
 
-It may be beneficial to ensure reacting atoms are at a certain
+Many reactions result in one or more atoms that are considered
+unwanted by-products. Therefore, bond/react provides the option to
+delete a user-specified set of atoms. These pre-reaction atoms are
+identified in the map file. A deleted atom must still be included in
+the post-reaction molecule template, in which it cannot be bonded to
+an undeleted atom. In addition to deleting unwanted reaction
+by-products, this feature can be used to remove specific topologies,
+such as small rings, that may be otherwise indistinguishable.
+
+Also, it may be beneficial to ensure reacting atoms are at a certain
 temperature before being released to the overall thermostat. For this,
 you can use the internally-created dynamic group named
 "bond_react_MASTER_group." For example, adding the following command
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 394be64460..b06f40c3f3 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -275,12 +275,14 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(edge,max_natoms,nreacts,"bond/react:edge");
   memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms");
   memory->create(custom_edges,max_natoms,nreacts,"bond/react:custom_edges");
+  memory->create(delete_atoms,max_natoms,nreacts,"bond/react:delete_atoms");
 
   for (int j = 0; j < nreacts; j++)
     for (int i = 0; i < max_natoms; i++) {
       edge[i][j] = 0;
       if (update_edges_flag[j] == 1) custom_edges[i][j] = 1;
       else custom_edges[i][j] = 0;
+      delete_atoms[i][j] = 0;
     }
 
   // read all map files afterward
@@ -393,6 +395,7 @@ FixBondReact::~FixBondReact()
   memory->destroy(equivalences);
   memory->destroy(reverse_equiv);
   memory->destroy(custom_edges);
+  memory->destroy(delete_atoms);
 
   memory->destroy(nevery);
   memory->destroy(cutsq);
@@ -2053,6 +2056,13 @@ void FixBondReact::update_everything()
   tagint **bond_atom = atom->bond_atom;
   int *num_bond = atom->num_bond;
 
+  // used when deleting atoms
+  int ndel,ndelone;
+  int *mark = new int[nlocal];
+  for (int i = 0; i < nlocal; i++) mark[i] = 0;
+  tagint *tag = atom->tag;
+  AtomVec *avec = atom->avec;
+
   // update atom->nbonds, etc.
   // TODO: correctly tally with 'newton off'
   int delta_bonds = 0;
@@ -2086,6 +2096,18 @@ void FixBondReact::update_everything()
       }
     }
 
+    // mark to-delete atoms
+    for (int i = 0; i < update_num_mega; i++) {
+      rxnID = update_mega_glove[0][i];
+      onemol = atom->molecules[unreacted_mol[rxnID]];
+      for (int j = 0; j < onemol->natoms; j++) {
+        int iatom = atom->map(update_mega_glove[j+1][i]);
+        if (delete_atoms[j][rxnID] == 1 && iatom >= 0 && iatom < nlocal) {
+          mark[iatom] = 1;
+        }
+      }
+    }
+
     // update charges and types of landlocked atoms
     for (int i = 0; i < update_num_mega; i++) {
       rxnID = update_mega_glove[0][i];
@@ -2486,6 +2508,59 @@ void FixBondReact::update_everything()
 
   memory->destroy(update_mega_glove);
 
+  // delete atoms. taken from fix_evaporate. but don't think it needs to be in pre_exchange
+  // loop in reverse order to avoid copying marked atoms
+  ndel = ndelone = 0;
+  for (int i = atom->nlocal-1; i >= 0; i--) {
+    if (mark[i] == 1) {
+      avec->copy(atom->nlocal-1,i,1);
+      atom->nlocal--;
+      ndelone++;
+
+      if (atom->avec->bonds_allow) {
+        if (force->newton_bond) delta_bonds += atom->num_bond[i];
+        else {
+          for (int j = 0; j < atom->num_bond[i]; j++) {
+            if (tag[i] < atom->bond_atom[i][j]) delta_bonds++;
+          }
+        }
+      }
+      if (atom->avec->angles_allow) {
+        if (force->newton_bond) delta_angle += atom->num_angle[i];
+        else {
+          for (int j = 0; j < atom->num_angle[i]; j++) {
+            int m = atom->map(atom->angle_atom2[i][j]);
+            if (m >= 0 && m < nlocal) delta_angle++;
+          }
+        }
+      }
+      if (atom->avec->dihedrals_allow) {
+        if (force->newton_bond) delta_dihed += atom->num_dihedral[i];
+        else {
+          for (int j = 0; j < atom->num_dihedral[i]; j++) {
+            int m = atom->map(atom->dihedral_atom2[i][j]);
+            if (m >= 0 && m < nlocal) delta_dihed++;
+          }
+        }
+      }
+      if (atom->avec->impropers_allow) {
+        if (force->newton_bond) delta_imprp += atom->num_improper[i];
+        else {
+          for (int j = 0; j < atom->num_improper[i]; j++) {
+            int m = atom->map(atom->improper_atom2[i][j]);
+            if (m >= 0 && m < nlocal) delta_imprp;
+          }
+        }
+      }
+    }
+  }
+  delete [] mark;
+
+  MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
+
+  atom->natoms -= ndel;
+  // done deleting atoms
+
   // something to think about: this could done much more concisely if
   // all atom-level info (bond,angles, etc...) were kinda inherited from a common data struct --JG
 
@@ -2536,6 +2611,7 @@ void FixBondReact::read(int myrxn)
     if (strstr(line,"edgeIDs")) sscanf(line,"%d",&nedge);
     else if (strstr(line,"equivalences")) sscanf(line,"%d",&nequivalent);
     else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom);
+    else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
     else break;
   }
 
@@ -2565,6 +2641,8 @@ void FixBondReact::read(int myrxn)
     } else if (strcmp(keyword,"Custom Edges") == 0) {
       customedgesflag = 1;
       CustomEdges(line, myrxn);
+    } else if (strcmp(keyword,"DeleteIDs") == 0) {
+      DeleteAtoms(line, myrxn);
     } else error->one(FLERR,"Unknown section in superimpose file");
 
     parse_keyword(1,line,keyword);
@@ -2630,6 +2708,16 @@ void FixBondReact::CustomEdges(char *line, int myrxn)
   delete [] edgemode;
 }
 
+void FixBondReact::DeleteAtoms(char *line, int myrxn)
+{
+  int tmp;
+  for (int i = 0; i < ndelete; i++) {
+    readline(line);
+    sscanf(line,"%d",&tmp);
+    delete_atoms[tmp-1][myrxn] = 1;
+  }
+}
+
 void FixBondReact::open(char *file)
 {
   fp = fopen(file,"r");
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index d54ab7c385..d6e7b785e7 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -101,7 +101,7 @@ class FixBondReact : public Fix {
 
   int *ibonding,*jbonding;
   int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors
-  int nedge,nequivalent,ncustom; // number of edge, equivalent, custom atoms in mapping file
+  int nedge,nequivalent,ncustom,ndelete; // number of edge, equivalent, custom atoms in mapping file
   int attempted_rxn; // there was an attempt!
   int *local_rxn_count;
   int *ghostly_rxn_count;
@@ -116,6 +116,7 @@ class FixBondReact : public Fix {
   int ***reverse_equiv; // re-ordered equivalences
   int **landlocked_atoms; // all atoms at least three bonds away from edge atoms
   int **custom_edges; // atoms in molecule templates with incorrect valences
+  int **delete_atoms; // atoms in pre-reacted templates to delete
 
   int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors
   tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list
@@ -138,6 +139,7 @@ class FixBondReact : public Fix {
   void EdgeIDs(char *,int);
   void Equivalences(char *,int);
   void CustomEdges(char *,int);
+  void DeleteAtoms(char *,int);
 
   void make_a_guess ();
   void neighbor_loop();

From d14404254e8dcd1ef1f2884463c073cd0412a870 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 1 Dec 2018 15:18:11 -0700
Subject: [PATCH 050/405] check for illegally deleted atoms

---
 src/USER-MISC/fix_bond_react.cpp | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index b06f40c3f3..50efca8d09 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1653,6 +1653,18 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
     }
   }
 
+  // additionally, if a deleted atom is bonded to a undeleted atom, bad
+  for (int i = 0; i < onemol->natoms; i++) {
+    if (delete_atoms[i][myrxn] == 1) {
+      int ii = reverse_equiv[i][1][myrxn] - 1;
+      for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
+        if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
+         error->one(FLERR,"A deleted atom cannot be bonded to an undeleted atom");
+        }
+      }
+    }
+  }
+
   // also, if atoms change number of bonds, but aren't landlocked, that could be bad
   if (me == 0)
     for (int i = 0; i < twomol->natoms; i++) {

From ac51d0fb89fce09519c5a2ccda394ab3b2a66455 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 15:32:43 -0500
Subject: [PATCH 051/405] remove old versions of read_dump and rerun w/o
 parallel reading support

---
 src/read_dump2.cpp | 1011 --------------------------------------------
 src/read_dump2.h   |  172 --------
 src/rerun2.cpp     |  193 ---------
 src/rerun2.h       |   59 ---
 4 files changed, 1435 deletions(-)
 delete mode 100644 src/read_dump2.cpp
 delete mode 100644 src/read_dump2.h
 delete mode 100644 src/rerun2.cpp
 delete mode 100644 src/rerun2.h

diff --git a/src/read_dump2.cpp b/src/read_dump2.cpp
deleted file mode 100644
index 37bc3e3589..0000000000
--- a/src/read_dump2.cpp
+++ /dev/null
@@ -1,1011 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Timothy Sirk (ARL)
-------------------------------------------------------------------------- */
-
-// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
-// due to OpenMPI bug which sets INT64_MAX via its mpi.h
-//   before lmptype.h can set flags to insure it is done correctly
-
-#include "lmptype.h"
-#include <mpi.h>
-#include <cstring>
-#include <cstdlib>
-#include "read_dump2.h"
-#include "reader.h"
-#include "style_reader.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
-#include "compute.h"
-#include "domain.h"
-#include "comm.h"
-#include "force.h"
-#include "irregular.h"
-#include "input.h"
-#include "variable.h"
-#include "error.h"
-#include "memory.h"
-
-using namespace LAMMPS_NS;
-
-#define CHUNK 16384
-
-// also in reader_native.cpp
-
-enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ,FX,FY,FZ};
-enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
-enum{NOADD,YESADD,KEEPADD};
-
-/* ---------------------------------------------------------------------- */
-
-ReadDump2::ReadDump2(LAMMPS *lmp) : Pointers(lmp)
-{
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
-
-  dimension = domain->dimension;
-  triclinic = domain->triclinic;
-
-  nfile = 0;
-  files = NULL;
-
-  nfield = 0;
-  fieldtype = NULL;
-  fieldlabel = NULL;
-  fields = NULL;
-
-  int n = strlen("native") + 1;
-  readerstyle = new char[n];
-  strcpy(readerstyle,"native");
-
-  reader = NULL;
-  fp = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-ReadDump2::~ReadDump2()
-{
-  for (int i = 0; i < nfile; i++) delete [] files[i];
-  delete [] files;
-  for (int i = 0; i < nfield; i++) delete [] fieldlabel[i];
-  delete [] fieldlabel;
-  delete [] fieldtype;
-  delete [] readerstyle;
-
-  memory->destroy(fields);
-  delete reader;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ReadDump2::command(int narg, char **arg)
-{
-  if (domain->box_exist == 0)
-    error->all(FLERR,"Read_dump command before simulation box is defined");
-
-  if (narg < 2) error->all(FLERR,"Illegal read_dump command");
-
-  store_files(1,&arg[0]);
-  bigint nstep = force->bnumeric(FLERR,arg[1]);
-
-  int nremain = narg - 2;
-  if (nremain) nremain = fields_and_keywords(nremain,&arg[narg-nremain]);
-  else nremain = fields_and_keywords(0,NULL);
-  if (nremain) setup_reader(nremain,&arg[narg-nremain]);
-  else setup_reader(0,NULL);
-
-  // find the snapshot and read/bcast/process header info
-
-  if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
-
-  bigint ntimestep = seek(nstep,1);
-  if (ntimestep < 0)
-    error->all(FLERR,"Dump file does not contain requested snapshot");
-  header(1);
-
-  // reset timestep to nstep
-
-  update->reset_timestep(nstep);
-
-  // counters
-
-  // read in the snapshot and reset system
-
-  if (me == 0 && screen)
-    fprintf(screen,"Reading snapshot from dump file ...\n");
-
-  bigint natoms_prev = atom->natoms;
-  atoms();
-
-  if (me == 0) reader->close_file();
-
-  // print out stats
-
-  bigint npurge_all,nreplace_all,ntrim_all,nadd_all;
-
-  bigint tmp;
-  tmp = npurge;
-  MPI_Allreduce(&tmp,&npurge_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  tmp = nreplace;
-  MPI_Allreduce(&tmp,&nreplace_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  tmp = ntrim;
-  MPI_Allreduce(&tmp,&ntrim_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  tmp = nadd;
-  MPI_Allreduce(&tmp,&nadd_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
-
-  domain->print_box("  ");
-
-  if (me == 0) {
-    if (screen) {
-      fprintf(screen,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms added\n",nadd_all);
-      fprintf(screen,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);
-    }
-    if (logfile) {
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms added\n",nadd_all);
-      fprintf(logfile,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ReadDump2::store_files(int nstr, char **str)
-{
-  nfile = nstr;
-  files = new char*[nfile];
-
-  for (int i = 0; i < nfile; i++) {
-    int n = strlen(str[i]) + 1;
-    files[i] = new char[n];
-    strcpy(files[i],str[i]);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ReadDump2::setup_reader(int narg, char **arg)
-{
-  // allocate snapshot field buffer
-
-  memory->create(fields,CHUNK,nfield,"read_dump:fields");
-
-  // create reader class
-  // match readerstyle to options in style_reader.h
-
-  if (0) return;        // dummy line to enable else-if macro expansion
-
-#define READER_CLASS
-#define ReaderStyle(key,Class) \
-  else if (strcmp(readerstyle,#key) == 0) reader = new Class(lmp);
-#include "style_reader.h"
-#undef READER_CLASS
-
-  // unrecognized style
-
-  else error->all(FLERR,"Unknown dump reader style");
-
-  // pass any arguments to reader
-
-  if (narg > 0) reader->settings(narg,arg);
-}
-
-/* ----------------------------------------------------------------------
-   seek Nrequest timestep in one or more dump files
-   if exact = 1, must find exactly Nrequest
-   if exact = 0, find first step >= Nrequest
-   return matching ntimestep or -1 if did not find a match
-------------------------------------------------------------------------- */
-
-bigint ReadDump2::seek(bigint nrequest, int exact)
-{
-  int ifile,eofflag;
-  bigint ntimestep;
-
-  if (me == 0) {
-
-    // exit file loop when dump timestep >= nrequest
-    // or files exhausted
-
-    for (ifile = 0; ifile < nfile; ifile++) {
-      ntimestep = -1;
-      reader->open_file(files[ifile]);
-      while (1) {
-        eofflag = reader->read_time(ntimestep);
-        if (eofflag) break;
-        if (ntimestep >= nrequest) break;
-        reader->skip();
-      }
-      if (ntimestep >= nrequest) break;
-      reader->close_file();
-    }
-
-    currentfile = ifile;
-    if (ntimestep < nrequest) ntimestep = -1;
-    if (exact && ntimestep != nrequest) ntimestep = -1;
-    if (ntimestep < 0) reader->close_file();
-  }
-
-  MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
-  return ntimestep;
-}
-
-/* ----------------------------------------------------------------------
-   find next matching snapshot in one or more dump files
-   Ncurrent = current timestep from last snapshot
-   Nlast = match no timestep bigger than Nlast
-   Nevery = only match timesteps that are a multiple of Nevery
-   Nskip = skip every this many timesteps
-   return matching ntimestep or -1 if did not find a match
-------------------------------------------------------------------------- */
-
-bigint ReadDump2::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
-{
-  int ifile,eofflag;
-  bigint ntimestep;
-
-  if (me == 0) {
-
-    // exit file loop when dump timestep matches all criteria
-    // or files exhausted
-
-    int iskip = 0;
-
-    for (ifile = currentfile; ifile < nfile; ifile++) {
-      ntimestep = -1;
-      if (ifile != currentfile) reader->open_file(files[ifile]);
-      while (1) {
-        eofflag = reader->read_time(ntimestep);
-
-        // new code logic to match new parallel read_dump
-        if (eofflag) break;
-        if (ntimestep > nlast) break;
-        if (ntimestep <= ncurrent) {
-          reader->skip();
-          continue;
-        }
-        if (iskip == nskip) iskip = 0;
-        iskip++;
-        if (nevery && ntimestep % nevery) reader->skip();
-        else if (iskip < nskip) reader->skip();
-        else break;
-
-        // old code logic
-        //if (iskip == nskip) iskip = 0;
-        //iskip++;
-        //if (eofflag) break;
-        //if (ntimestep <= ncurrent) break;
-        //if (ntimestep > nlast) break;
-        //if (nevery && ntimestep % nevery) reader->skip();
-        //else if (iskip < nskip) reader->skip();
-        //else break;
-      }
-      if (eofflag) reader->close_file();
-      else break;
-    }
-
-    currentfile = ifile;
-    if (eofflag) ntimestep = -1;
-    if (ntimestep <= ncurrent) ntimestep = -1;
-    if (ntimestep > nlast) ntimestep = -1;
-    if (ntimestep < 0) reader->close_file();
-  }
-
-  MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world);
-  return ntimestep;
-}
-
-/* ----------------------------------------------------------------------
-   read and broadcast and store snapshot header info
-   set nsnapatoms = # of atoms in snapshot
-------------------------------------------------------------------------- */
-
-void ReadDump2::header(int fieldinfo)
-{
-  int triclinic_snap;
-  int fieldflag,xflag,yflag,zflag;
-
-  if (me == 0)
-    nsnapatoms = reader->read_header(box,triclinic_snap,
-                                     fieldinfo,nfield,fieldtype,fieldlabel,
-                                     scaleflag,wrapflag,fieldflag,
-                                     xflag,yflag,zflag);
-
-  MPI_Bcast(&nsnapatoms,1,MPI_LMP_BIGINT,0,world);
-  MPI_Bcast(&triclinic_snap,1,MPI_INT,0,world);
-  MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,world);
-
-  // local copy of snapshot box parameters
-  // used in xfield,yfield,zfield when converting dump atom to absolute coords
-
-  xlo = box[0][0];
-  xhi = box[0][1];
-  ylo = box[1][0];
-  yhi = box[1][1];
-  zlo = box[2][0];
-  zhi = box[2][1];
-  if (triclinic_snap) {
-    xy = box[0][2];
-    xz = box[1][2];
-    yz = box[2][2];
-    double xdelta = MIN(0.0,xy);
-    xdelta = MIN(xdelta,xz);
-    xdelta = MIN(xdelta,xy+xz);
-    xlo = xlo - xdelta;
-    xdelta = MAX(0.0,xy);
-    xdelta = MAX(xdelta,xz);
-    xdelta = MAX(xdelta,xy+xz);
-    xhi = xhi - xdelta;
-    ylo = ylo - MIN(0.0,yz);
-    yhi = yhi - MAX(0.0,yz);
-  }
-  xprd = xhi - xlo;
-  yprd = yhi - ylo;
-  zprd = zhi - zlo;
-
-  // done if not checking fields
-
-  if (!fieldinfo) return;
-
-  MPI_Bcast(&fieldflag,1,MPI_INT,0,world);
-  MPI_Bcast(&xflag,1,MPI_INT,0,world);
-  MPI_Bcast(&yflag,1,MPI_INT,0,world);
-  MPI_Bcast(&zflag,1,MPI_INT,0,world);
-
-  // error check on current vs new box and fields
-  // triclinic_snap < 0 means no box info in file
-
-  if (triclinic_snap < 0 && boxflag > 0)
-    error->all(FLERR,"No box information in dump, must use 'box no'");
-  if (triclinic_snap >= 0) {
-    if ((triclinic_snap && !triclinic) ||
-        (!triclinic_snap && triclinic))
-      error->one(FLERR,"Read_dump triclinic status does not match simulation");
-  }
-
-  // error check on requested fields exisiting in dump file
-
-  if (fieldflag < 0)
-    error->one(FLERR,"Read_dump field not found in dump file");
-
-  // all explicitly requested x,y,z must have consistent scaling & wrapping
-
-  int value = MAX(xflag,yflag);
-  value = MAX(zflag,value);
-  if ((xflag != UNSET && xflag != value) ||
-      (yflag != UNSET && yflag != value) ||
-      (zflag != UNSET && zflag != value))
-    error->one(FLERR,
-               "Read_dump xyz fields do not have consistent scaling/wrapping");
-
-  // set scaled/wrapped based on xyz flags
-
-  value = UNSET;
-  if (xflag != UNSET) value = xflag;
-  if (yflag != UNSET) value = yflag;
-  if (zflag != UNSET) value = zflag;
-
-  if (value == UNSET) {
-    scaled = wrapped = 0;
-  } else if (value == NOSCALE_NOWRAP) {
-    scaled = wrapped = 0;
-  } else if (value == NOSCALE_WRAP) {
-    scaled = 0;
-    wrapped = 1;
-  } else if (value == SCALE_NOWRAP) {
-    scaled = 1;
-    wrapped = 0;
-  } else if (value == SCALE_WRAP) {
-    scaled = wrapped = 1;
-  }
-
-  // scaled, triclinic coords require all 3 x,y,z fields, to perform unscaling
-  // set yindex,zindex = column index of Y and Z fields in fields array
-  // needed for unscaling to absolute coords in xfield(), yfield(), zfield()
-
-  if (scaled && triclinic == 1) {
-    int flag = 0;
-    if (xflag == UNSET) flag = 1;
-    if (yflag == UNSET) flag = 1;
-    if (dimension == 3 && zflag == UNSET) flag = 1;
-    if (flag)
-      error->one(FLERR,"All read_dump x,y,z fields must be specified for "
-                 "scaled, triclinic coords");
-
-    for (int i = 0; i < nfield; i++) {
-      if (fieldtype[i] == Y) yindex = i;
-      if (fieldtype[i] == Z) zindex = i;
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ReadDump2::atoms()
-{
-  // initialize counters
-
-  npurge = nreplace = ntrim = nadd = 0;
-
-  // if purgeflag set, delete all current atoms
-
-  if (purgeflag) {
-    if (atom->map_style) atom->map_clear();
-    npurge = atom->nlocal;
-    atom->nlocal = atom->nghost = 0;
-    atom->natoms = 0;
-  }
-
-  // to match existing atoms to dump atoms:
-  // must build map if not a molecular system
-
-  int mapflag = 0;
-  if (atom->map_style == 0) {
-    mapflag = 1;
-    atom->map_init();
-    atom->map_set();
-  }
-
-  // uflag[i] = 1 for each owned atom appearing in dump
-  // ucflag = similar flag for each chunk atom, used in process_atoms()
-
-  int nlocal = atom->nlocal;
-  memory->create(uflag,nlocal,"read_dump:uflag");
-  for (int i = 0; i < nlocal; i++) uflag[i] = 0;
-  memory->create(ucflag,CHUNK,"read_dump:ucflag");
-  memory->create(ucflag_all,CHUNK,"read_dump:ucflag");
-
-  // read, broadcast, and process atoms from snapshot in chunks
-
-  addproc = -1;
-
-  int nchunk;
-  bigint nread = 0;
-  while (nread < nsnapatoms) {
-    nchunk = MIN(nsnapatoms-nread,CHUNK);
-    if (me == 0) reader->read_atoms(nchunk,nfield,fields);
-    MPI_Bcast(&fields[0][0],nchunk*nfield,MPI_DOUBLE,0,world);
-    process_atoms(nchunk);
-    nread += nchunk;
-  }
-
-  // if addflag = YESADD, assign IDs to new snapshot atoms
-
-  if (addflag == YESADD) {
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    if (atom->natoms < 0 || atom->natoms >= MAXBIGINT)
-      error->all(FLERR,"Too many total atoms");
-    if (atom->tag_enable) atom->tag_extend();
-  }
-
-  // if trimflag set, delete atoms not replaced by snapshot atoms
-
-  if (trimflag) {
-    delete_atoms();
-    bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  }
-
-  // can now delete uflag arrays
-
-  memory->destroy(uflag);
-  memory->destroy(ucflag);
-  memory->destroy(ucflag_all);
-
-  // delete atom map if created it above
-  // else reinitialize map for current atoms
-  // do this before migrating atoms to new procs via Irregular
-
-  if (mapflag) {
-    atom->map_delete();
-    atom->map_style = 0;
-  } else {
-    atom->nghost = 0;
-    atom->map_init();
-    atom->map_set();
-  }
-
-  // overwrite simulation box with dump snapshot box if requested
-  // reallocate processors to box
-
-  if (boxflag) {
-    domain->boxlo[0] = xlo;
-    domain->boxhi[0] = xhi;
-    domain->boxlo[1] = ylo;
-    domain->boxhi[1] = yhi;
-    if (dimension == 3) {
-      domain->boxlo[2] = zlo;
-      domain->boxhi[2] = zhi;
-    }
-    if (triclinic) {
-      domain->xy = xy;
-      if (dimension == 3) {
-        domain->xz = xz;
-        domain->yz = yz;
-      }
-    }
-
-    domain->set_initial_box();
-    domain->set_global_box();
-    comm->set_proc_grid(0);
-    domain->set_local_box();
-  }
-
-  // move atoms back inside simulation box and to new processors
-  // use remap() instead of pbc() in case atoms moved a long distance
-  // adjust image flags of all atoms (old and new) based on current box
-  // use irregular() in case atoms moved a long distance
-
-  double **x = atom->x;
-  imageint *image = atom->image;
-  nlocal = atom->nlocal;
-  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
-
-  if (triclinic) domain->x2lamda(atom->nlocal);
-  domain->reset_box();
-  Irregular *irregular = new Irregular(lmp);
-  irregular->migrate_atoms(1);
-  delete irregular;
-  if (triclinic) domain->lamda2x(atom->nlocal);
-
-  // check that atom IDs are valid
-
-  atom->tag_check();
-}
-
-/* ----------------------------------------------------------------------
-   process arg list for dump file fields and optional keywords
-------------------------------------------------------------------------- */
-
-int ReadDump2::fields_and_keywords(int narg, char **arg)
-{
-  // per-field vectors, leave space for ID and TYPE
-
-  fieldtype = new int[narg+2];
-  fieldlabel = new char*[narg+2];
-
-  // add id and type fields as needed
-  // scan ahead to see if "add yes/keep" keyword/value is used
-  // requires extra "type" field from from dump file
-
-  int iarg;
-  for (iarg = 0; iarg < narg; iarg++)
-    if (strcmp(arg[iarg],"add") == 0)
-      if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 ||
-                            strcmp(arg[iarg+1],"keep") == 0)) break;
-
-  nfield = 0;
-  fieldtype[nfield++] = ID;
-  if (iarg < narg) fieldtype[nfield++] = TYPE;
-
-  // parse fields
-
-  iarg = 0;
-  while (iarg < narg) {
-    int type = whichtype(arg[iarg]);
-    if (type < 0) break;
-    if (type == Q && !atom->q_flag)
-      error->all(FLERR,"Read dump of atom property that isn't allocated");
-    fieldtype[nfield++] = type;
-    iarg++;
-  }
-
-  // check for no fields
-
-  if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE)
-    error->all(FLERR,"Illegal read_dump command");
-
-  if (dimension == 2) {
-    for (int i = 0; i < nfield; i++)
-      if (fieldtype[i] == Z || fieldtype[i] == VZ ||
-          fieldtype[i] == IZ || fieldtype[i] == FZ)
-        error->all(FLERR,"Illegal read_dump command");
-  }
-
-  for (int i = 0; i < nfield; i++)
-    for (int j = i+1; j < nfield; j++)
-      if (fieldtype[i] == fieldtype[j])
-        error->all(FLERR,"Duplicate fields in read_dump command");
-
-  // parse optional args
-
-  boxflag = 1;
-  replaceflag = 1;
-  purgeflag = 0;
-  trimflag = 0;
-  addflag = NOADD;
-  for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL;
-  scaleflag = 0;
-  wrapflag = 1;
-
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"box") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"replace") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"purge") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"trim") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD;
-      else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD;
-      else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"label") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command");
-      int type = whichtype(arg[iarg+1]);
-      int i;
-      for (i = 0; i < nfield; i++)
-        if (type == fieldtype[i]) break;
-      if (i == nfield) error->all(FLERR,"Illegal read_dump command");
-      int n = strlen(arg[iarg+2]) + 1;
-      fieldlabel[i] = new char[n];
-      strcpy(fieldlabel[i],arg[iarg+2]);
-      iarg += 3;
-    } else if (strcmp(arg[iarg],"scaled") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"wrapped") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0;
-      else error->all(FLERR,"Illegal read_dump command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"format") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
-      delete [] readerstyle;
-      int n = strlen(arg[iarg+1]) + 1;
-      readerstyle = new char[n];
-      strcpy(readerstyle,arg[iarg+1]);
-      iarg += 2;
-      break;
-    } else error->all(FLERR,"Illegal read_dump command");
-  }
-
-  if (purgeflag && (replaceflag || trimflag))
-    error->all(FLERR,"If read_dump purges it cannot replace or trim");
-  if (addflag == KEEPADD && atom->tag_enable == 0)
-    error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs");
-
-  return narg-iarg;
-}
-
-/* ----------------------------------------------------------------------
-   check if str is a field argument
-   if yes, return index of which
-   if not, return -1
-------------------------------------------------------------------------- */
-
-int ReadDump2::whichtype(char *str)
-{
-  int type = -1;
-  if (strcmp(str,"id") == 0) type = ID;
-  else if (strcmp(str,"type") == 0) type = TYPE;
-  else if (strcmp(str,"x") == 0) type = X;
-  else if (strcmp(str,"y") == 0) type = Y;
-  else if (strcmp(str,"z") == 0) type = Z;
-  else if (strcmp(str,"vx") == 0) type = VX;
-  else if (strcmp(str,"vy") == 0) type = VY;
-  else if (strcmp(str,"vz") == 0) type = VZ;
-  else if (strcmp(str,"q") == 0) type = Q;
-  else if (strcmp(str,"ix") == 0) type = IX;
-  else if (strcmp(str,"iy") == 0) type = IY;
-  else if (strcmp(str,"iz") == 0) type = IZ;
-  else if (strcmp(str,"fx") == 0) type = FX;
-  else if (strcmp(str,"fy") == 0) type = FY;
-  else if (strcmp(str,"fz") == 0) type = FZ;
-  return type;
-}
-
-/* ----------------------------------------------------------------------
-   process each of N atoms in chunk read from dump file
-   if in replace mode and atom ID matches current atom,
-     overwrite atom info with fields from dump file
-   if in add mode and atom ID does not match any current atom,
-     create new atom with dump file field values,
-     and assign to a proc in round-robin manner
-   use round-robin method, b/c atom coords may not be inside simulation box
-------------------------------------------------------------------------- */
-
-void ReadDump2::process_atoms(int n)
-{
-  int i,m,ifield,itype;
-  int xbox,ybox,zbox;
-  tagint mtag;
-
-  double **x = atom->x;
-  double **v = atom->v;
-  double *q = atom->q;
-  double **f = atom->f;
-  tagint *tag = atom->tag;
-  imageint *image = atom->image;
-  int nlocal = atom->nlocal;
-  tagint map_tag_max = atom->map_tag_max;
-
-  for (i = 0; i < n; i++) {
-    ucflag[i] = 0;
-
-    // check if new atom matches one I own
-    // setting m = -1 forces new atom not to match
-    // NOTE: atom ID in fields is stored as double, not as ubuf
-    //       so can only cast it to tagint, thus cannot be full 64-bit ID
-
-    mtag = static_cast<tagint> (fields[i][0]);
-    if (mtag <= map_tag_max) m = atom->map(mtag);
-    else m = -1;
-    if (m < 0 || m >= nlocal) continue;
-
-    ucflag[i] = 1;
-    uflag[m] = 1;
-
-    if (replaceflag) {
-      nreplace++;
-
-      // current image flags
-
-      xbox = (image[m] & IMGMASK) - IMGMAX;
-      ybox = (image[m] >> IMGBITS & IMGMASK) - IMGMAX;
-      zbox = (image[m] >> IMG2BITS) - IMGMAX;
-
-      // overwrite atom attributes with field info
-      // start from field 1 since 0 = id, 1 will be skipped if type
-
-      for (ifield = 1; ifield < nfield; ifield++) {
-        switch (fieldtype[ifield]) {
-        case X:
-          x[m][0] = xfield(i,ifield);
-          break;
-        case Y:
-          x[m][1] = yfield(i,ifield);
-          break;
-        case Z:
-          x[m][2] = zfield(i,ifield);
-          break;
-        case VX:
-          v[m][0] = fields[i][ifield];
-          break;
-        case Q:
-          q[m] = fields[i][ifield];
-          break;
-        case VY:
-          v[m][1] = fields[i][ifield];
-          break;
-        case VZ:
-          v[m][2] = fields[i][ifield];
-          break;
-        case IX:
-          xbox = static_cast<int> (fields[i][ifield]);
-          break;
-        case IY:
-          ybox = static_cast<int> (fields[i][ifield]);
-          break;
-        case IZ:
-          zbox = static_cast<int> (fields[i][ifield]);
-          break;
-        case FX:
-          f[m][0] = fields[i][ifield];
-          break;
-        case FY:
-          f[m][1] = fields[i][ifield];
-          break;
-        case FZ:
-          f[m][2] = fields[i][ifield];
-          break;
-        }
-      }
-
-      // replace image flag in case changed by ix,iy,iz fields or unwrapping
-
-      if (!wrapped) xbox = ybox = zbox = 0;
-
-      image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
-        (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
-        (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
-    }
-  }
-
-  // create any atoms in chunk that no processor owned
-  // add atoms in round-robin sequence on processors
-  // cannot do it geometrically b/c dump coords may not be in simulation box
-  // check that dump file snapshot has atom type field
-
-  if (addflag == NOADD) return;
-
-  int tflag = 0;
-  for (ifield = 0; ifield < nfield; ifield++)
-    if (fieldtype[ifield] == TYPE) tflag = 1;
-  if (!tflag)
-    error->all(FLERR,"Cannot add atoms if dump file does not store atom type");
-
-  MPI_Allreduce(ucflag,ucflag_all,n,MPI_INT,MPI_SUM,world);
-
-  int nlocal_previous = atom->nlocal;
-  double one[3];
-
-  for (i = 0; i < n; i++) {
-    if (ucflag_all[i]) continue;
-
-    // each processor adds every Pth atom
-
-    addproc++;
-    if (addproc == nprocs) addproc = 0;
-    if (addproc != me) continue;
-
-    // create type and coord fields from dump file
-    // coord = 0.0 unless corresponding dump file field was specified
-
-    itype = 0;
-    one[0] = one[1] = one[2] = 0.0;
-    for (ifield = 1; ifield < nfield; ifield++) {
-      switch (fieldtype[ifield]) {
-      case TYPE:
-        itype = static_cast<int> (fields[i][ifield]);
-        break;
-      case X:
-        one[0] = xfield(i,ifield);
-        break;
-      case Y:
-        one[1] = yfield(i,ifield);
-        break;
-      case Z:
-        one[2] = zfield(i,ifield);
-        break;
-      }
-    }
-
-    // create the atom on proc that owns it
-    // reset v,image ptrs in case they are reallocated
-
-    m = atom->nlocal;
-    atom->avec->create_atom(itype,one);
-    nadd++;
-
-    tag = atom->tag;
-    v = atom->v;
-    q = atom->q;
-    image = atom->image;
-
-    // set atom attributes from other dump file fields
-
-    xbox = ybox = zbox = 0;
-
-    for (ifield = 0; ifield < nfield; ifield++) {
-      switch (fieldtype[ifield]) {
-      case ID:
-        if (addflag == KEEPADD)
-          tag[m] = static_cast<tagint> (fields[i][ifield]);
-        break;
-      case VX:
-        v[m][0] = fields[i][ifield];
-        break;
-      case VY:
-        v[m][1] = fields[i][ifield];
-        break;
-      case VZ:
-        v[m][2] = fields[i][ifield];
-        break;
-      case Q:
-        q[m] = fields[i][ifield];
-        break;
-      case IX:
-        xbox = static_cast<int> (fields[i][ifield]);
-        break;
-      case IY:
-        ybox = static_cast<int> (fields[i][ifield]);
-        break;
-      case IZ:
-        zbox = static_cast<int> (fields[i][ifield]);
-        break;
-      }
-
-      // replace image flag in case changed by ix,iy,iz fields
-
-      image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
-        (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
-        (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
-    }
-  }
-
-  // init per-atom fix/compute/variable values for created atoms
-
-  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
-   delete atoms not flagged as replaced by dump atoms
-------------------------------------------------------------------------- */
-
-void ReadDump2::delete_atoms()
-{
-  AtomVec *avec = atom->avec;
-  int nlocal = atom->nlocal;
-
-  int i = 0;
-  while (i < nlocal) {
-    if (uflag[i] == 0) {
-      avec->copy(nlocal-1,i,1);
-      uflag[i] = uflag[nlocal-1];
-      nlocal--;
-      ntrim++;
-    } else i++;
-  }
-
-  atom->nlocal = nlocal;
-}
-
-/* ----------------------------------------------------------------------
-   convert XYZ fields in dump file into absolute, unscaled coordinates
-   depends on scaled vs unscaled and triclinic vs orthogonal
-   does not depend on wrapped vs unwrapped
-------------------------------------------------------------------------- */
-
-double ReadDump2::xfield(int i, int j)
-{
-  if (!scaled) return fields[i][j];
-  else if (!triclinic) return fields[i][j]*xprd + xlo;
-  else if (dimension == 2)
-    return xprd*fields[i][j] + xy*fields[i][yindex] + xlo;
-  return xprd*fields[i][j] + xy*fields[i][yindex] + xz*fields[i][zindex] + xlo;
-}
-
-double ReadDump2::yfield(int i, int j)
-{
-  if (!scaled) return fields[i][j];
-  else if (!triclinic) return fields[i][j]*yprd + ylo;
-  else if (dimension == 2) return yprd*fields[i][j] + ylo;
-  return yprd*fields[i][j] + yz*fields[i][zindex] + ylo;
-}
-
-double ReadDump2::zfield(int i, int j)
-{
-  if (!scaled) return fields[i][j];
-  return fields[i][j]*zprd + zlo;
-}
diff --git a/src/read_dump2.h b/src/read_dump2.h
deleted file mode 100644
index 27105860f5..0000000000
--- a/src/read_dump2.h
+++ /dev/null
@@ -1,172 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-
-   Contributed by Timothy Sirk
-------------------------------------------------------------------------- */
-
-#ifdef COMMAND_CLASS
-
-CommandStyle(read_dump2,ReadDump2)
-
-#else
-
-#ifndef LMP_READ_DUMP2_H
-#define LMP_READ_DUMP2_H
-
-#include <cstdio>
-#include "pointers.h"
-
-namespace LAMMPS_NS {
-
-class ReadDump2 : protected Pointers {
- public:
-  ReadDump2(class LAMMPS *);
-  ~ReadDump2();
-  void command(int, char **);
-
-  void store_files(int, char **);
-  void setup_reader(int, char **);
-  bigint seek(bigint, int);
-  void header(int);
-  bigint next(bigint, bigint, int, int);
-  void atoms();
-  int fields_and_keywords(int, char **);
-
-private:
-  int me,nprocs;
-  FILE *fp;
-
-  int dimension;
-  int triclinic;
-
-  int nfile;               // # of dump files to process
-  char **files;            // list of file names
-  int currentfile;         // currently open file
-
-  int boxflag;             // overwrite simulation with dump file box params
-  int replaceflag,addflag; // flags for processing dump snapshot atoms
-  int trimflag,purgeflag;
-  int scaleflag;           // user 0/1 if dump file coords are unscaled/scaled
-  int wrapflag;            // user 0/1 if dump file coords are unwrapped/wrapped
-  char *readerstyle;       // style of dump files to read
-
-  int nfield;              // # of fields to extract from dump file
-  int *fieldtype;          // type of each field = X,VY,IZ,etc
-  char **fieldlabel;       // user specified label for field
-  double **fields;         // per-atom field values
-
-  int scaled;              // 0/1 if dump file coords are unscaled/scaled
-  int wrapped;             // 0/1 if dump file coords are unwrapped/wrapped
-
-  double box[3][3];         // dump file box parameters
-  double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;  // dump snapshot box params
-  double xprd,yprd,zprd;
-
-  bigint nsnapatoms;        // # of atoms in dump file shapshot
-
-  int npurge,nreplace,ntrim,nadd;     // stats on processed atoms
-  int addproc;                        // proc that should add next atom
-  int yindex,zindex;                  // field index for Y,Z coords
-
-  int *uflag;               // set to 1 if snapshot atom matches owned atom
-  int *ucflag,*ucflag_all;  // set to 1 if snapshot chunk atom was processed
-
-  class Reader *reader;           // class that reads dump file
-
-  int whichtype(char *);
-  void process_atoms(int);
-  void delete_atoms();
-
-  double xfield(int, int);
-  double yfield(int, int);
-  double zfield(int, int);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Read_dump command before simulation box is defined
-
-The read_dump command cannot be used before a read_data, read_restart,
-or create_box command.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Dump file does not contain requested snapshot
-
-Self-explanatory.
-
-E: Unknown dump reader style
-
-The choice of dump reader style via the format keyword is unknown.
-
-E: No box information in dump, must use 'box no'
-
-UNDOCUMENTED
-
-E: Read_dump triclinic status does not match simulation
-
-Both the dump snapshot and the current LAMMPS simulation must
-be using either an orthogonal or triclinic box.
-
-E: Read_dump field not found in dump file
-
-Self-explanatory.
-
-E: Read_dump xyz fields do not have consistent scaling/wrapping
-
-Self-explanatory.
-
-E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
-
-For triclinic boxes and scaled coordinates you must specify all 3 of
-the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
-coordinates.
-
-E: Too many total atoms
-
-See the setting for bigint in the src/lmptype.h file.
-
-E: Read dump of atom property that isn't allocated
-
-Self-explanatory.
-
-E: Duplicate fields in read_dump command
-
-Self-explanatory.
-
-E: If read_dump purges it cannot replace or trim
-
-These operations are not compatible.  See the read_dump doc
-page for details.
-
-E: Read_dump cannot use 'add keep' without atom IDs
-
-UNDOCUMENTED
-
-E: Cannot add atoms if dump file does not store atom type
-
-UNDOCUMENTED
-
-U: No box information in dump. You have to use 'box no'
-
-Self-explanatory.
-
-*/
diff --git a/src/rerun2.cpp b/src/rerun2.cpp
deleted file mode 100644
index 1747f63b97..0000000000
--- a/src/rerun2.cpp
+++ /dev/null
@@ -1,193 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cstdlib>
-#include <cstring>
-#include "rerun2.h"
-#include "read_dump2.h"
-#include "domain.h"
-#include "update.h"
-#include "integrate.h"
-#include "modify.h"
-#include "output.h"
-#include "finish.h"
-#include "timer.h"
-#include "error.h"
-#include "force.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-Rerun2::Rerun2(LAMMPS *lmp) : Pointers(lmp) {}
-
-/* ---------------------------------------------------------------------- */
-
-void Rerun2::command(int narg, char **arg)
-{
-  if (domain->box_exist == 0)
-    error->all(FLERR,"Rerun command before simulation box is defined");
-
-  if (narg < 2) error->all(FLERR,"Illegal rerun command");
-
-  // list of dump files = args until a keyword
-
-  int iarg = 0;
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"first") == 0) break;
-    if (strcmp(arg[iarg],"last") == 0) break;
-    if (strcmp(arg[iarg],"every") == 0) break;
-    if (strcmp(arg[iarg],"skip") == 0) break;
-    if (strcmp(arg[iarg],"start") == 0) break;
-    if (strcmp(arg[iarg],"stop") == 0) break;
-    if (strcmp(arg[iarg],"dump") == 0) break;
-    iarg++;
-  }
-  int nfile = iarg;
-  if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command");
-
-  // parse optional args up until "dump"
-  // use MAXBIGINT -1 so Output can add 1 to it and still be a big int
-
-  bigint first = 0;
-  bigint last = MAXBIGINT - 1;
-  int nevery = 0;
-  int nskip = 1;
-  int startflag = 0;
-  int stopflag = 0;
-  bigint start = -1;
-  bigint stop = -1;
-
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"first") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      first = force->bnumeric(FLERR,arg[iarg+1]);
-      if (first < 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"last") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      last = force->bnumeric(FLERR,arg[iarg+1]);
-      if (last < 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      nevery = force->inumeric(FLERR,arg[iarg+1]);
-      if (nevery < 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"skip") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      nskip = force->inumeric(FLERR,arg[iarg+1]);
-      if (nskip <= 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"start") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      startflag = 1;
-      start = force->bnumeric(FLERR,arg[iarg+1]);
-      if (start < 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"stop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      stopflag = 1;
-      stop = force->bnumeric(FLERR,arg[iarg+1]);
-      if (stop < 0) error->all(FLERR,"Illegal rerun command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"dump") == 0) {
-      break;
-    } else error->all(FLERR,"Illegal rerun command");
-  }
-
-  int nremain = narg - iarg - 1;
-  if (nremain <= 0) error->all(FLERR,"Illegal rerun command");
-  if (first > last) error->all(FLERR,"Illegal rerun command");
-  if (startflag && stopflag && start > stop)
-    error->all(FLERR,"Illegal rerun command");
-
-  // pass list of filenames to ReadDump
-  // along with post-"dump" args and post-"format" args
-
-  ReadDump2 *rd = new ReadDump2(lmp);
-
-  rd->store_files(nfile,arg);
-  if (nremain)
-    nremain = rd->fields_and_keywords(nremain,&arg[narg-nremain]);
-  else nremain = rd->fields_and_keywords(0,NULL);
-  if (nremain) rd->setup_reader(nremain,&arg[narg-nremain]);
-  else rd->setup_reader(0,NULL);
-
-  // perform the pseudo run
-  // invoke lmp->init() only once
-  // read all relevant snapshots
-  // use setup_minimal() since atoms are already owned by correct procs
-  // addstep_compute_all() insures energy/virial computed on every snapshot
-
-  update->whichflag = 1;
-
-  if (startflag) update->beginstep = update->firststep = start;
-  else update->beginstep = update->firststep = first;
-  if (stopflag) update->endstep = update->laststep = stop;
-  else update->endstep = update->laststep = last;
-
-  int firstflag = 1;
-  int ndump = 0;
-
-  lmp->init();
-
-  timer->init();
-  timer->barrier_start();
-
-  bigint ntimestep = rd->seek(first,0);
-  if (ntimestep < 0)
-    error->all(FLERR,"Rerun dump file does not contain requested snapshot");
-  
-  while (1) {
-    ndump++;
-    rd->header(firstflag);
-    update->reset_timestep(ntimestep);
-    rd->atoms();
-    modify->init();
-    update->integrate->setup_minimal(1);
-    modify->end_of_step();
-    if (firstflag) output->setup();
-    else if (output->next) output->write(ntimestep);
-
-    firstflag = 0;
-    ntimestep = rd->next(ntimestep,last,nevery,nskip);
-    if (stopflag && ntimestep > stop)
-      error->all(FLERR,"Read rerun dump file timestep > specified stop");
-    if (ntimestep < 0) break;
-  }
-
-  // insure thermo output on last dump timestep
-
-  output->next_thermo = update->ntimestep;
-  output->write(update->ntimestep);
-
-  timer->barrier_stop();
-
-  update->integrate->cleanup();
-
-  // set update->nsteps to ndump for Finish stats to print
-
-  update->nsteps = ndump;
-
-  Finish finish(lmp);
-  finish.end(1);
-
-  update->whichflag = 0;
-  update->firststep = update->laststep = 0;
-  update->beginstep = update->endstep = 0;
-
-  // clean-up
-
-  delete rd;
-}
diff --git a/src/rerun2.h b/src/rerun2.h
deleted file mode 100644
index fa4e2c49a6..0000000000
--- a/src/rerun2.h
+++ /dev/null
@@ -1,59 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef COMMAND_CLASS
-
-CommandStyle(rerun2,Rerun2)
-
-#else
-
-#ifndef LMP_RERUN2_H
-#define LMP_RERUN2_H
-
-#include "pointers.h"
-
-namespace LAMMPS_NS {
-
-class Rerun2 : protected Pointers {
- public:
-  Rerun2(class LAMMPS *);
-  void command(int, char **);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Rerun command before simulation box is defined
-
-The rerun command cannot be used before a read_data, read_restart, or
-create_box command.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Rerun dump file does not contain requested snapshot
-
-Self-explanatory.
-
-E: Read rerun dump file timestep > specified stop
-
-Self-explanatory.
-
-*/

From aeb7854aca2d1adcdf491eab74102a1f157dad62 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 16:11:39 -0500
Subject: [PATCH 052/405] update false positives list for newly added
 documentation

---
 doc/utils/sphinx-config/false_positives.txt | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index de60206304..790261eb66 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1271,6 +1271,7 @@ Klapp
 Kloss
 kmax
 Kmax
+Knizhnik
 knl
 Kohlmeyer
 Kohn
@@ -1343,6 +1344,7 @@ lcbop
 ld
 ldfftw
 ldg
+Lebedeva
 Lebold
 Lechman
 Lehoucq
@@ -1438,6 +1440,7 @@ Lorant
 lorenz
 lossless
 lossy
+Lozovik
 lps
 lpsapi
 lrt
@@ -2087,6 +2090,7 @@ pos
 Poschel
 posix
 Postma
+Potapkin
 potin
 Pourtois
 powderblue

From a0bd1bd755cc36938bf02ad64d8552dc6d800ddf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 16:12:32 -0500
Subject: [PATCH 053/405] fix typo

---
 doc/src/rerun.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/rerun.txt b/doc/src/rerun.txt
index 08a5698615..2b893eff1f 100644
--- a/doc/src/rerun.txt
+++ b/doc/src/rerun.txt
@@ -193,7 +193,7 @@ specified frequency, e.g. every N steps.  If the timestep for a dump
 snapshot is not a multiple of N, then it will be read and processed,
 but no output will be produced.  If you want output for every dump
 snapshot, you can simply use N=1 for an output frequency, e.g. for
-thermodyanmic output or new dump file output.
+thermodynamic output or new dump file output.
 
 :line
 

From ee82143a29f3dae74621b584075cf28c414afeb6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 16:21:18 -0500
Subject: [PATCH 054/405] more false positives to handle

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 790261eb66..6d9a76d40c 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1345,6 +1345,7 @@ ld
 ldfftw
 ldg
 Lebedeva
+lebedeva
 Lebold
 Lechman
 Lehoucq
@@ -2084,6 +2085,7 @@ polydisperse
 polydispersity
 polyhedra
 popen
+Popov
 popstore
 Poresag
 pos

From e5c555fa7d2eead153d43845cf4d9a4d2e3fa692 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 17:50:20 -0500
Subject: [PATCH 055/405] consolidate shared code from various Install.py files
 into install_helpers.py

---
 lib/Install.py               |  45 ++-----
 lib/colvars/Install.py       |  34 +++--
 lib/colvars/Makefile.deps    | 234 -----------------------------------
 lib/gpu/Install.py           |  37 +++---
 lib/gpu/Makefile.linux       |   2 +-
 lib/gpu/Makefile.linux_multi |   9 +-
 lib/install_helpers.py       |  99 +++++++++++++++
 lib/latte/Install.py         |  86 +++----------
 lib/message/Install.py       |  44 ++-----
 lib/mscg/Install.py          |  72 ++---------
 lib/smd/Install.py           |  62 +---------
 lib/voronoi/Install.py       |  70 ++---------
 12 files changed, 204 insertions(+), 590 deletions(-)
 create mode 100644 lib/install_helpers.py

diff --git a/lib/Install.py b/lib/Install.py
index d30cbffcf1..e1e6fc9a0a 100644
--- a/lib/Install.py
+++ b/lib/Install.py
@@ -6,34 +6,8 @@
 
 from __future__ import print_function
 import sys,os,subprocess
-
-# help message
-
-help = """
-Syntax from src dir: make lib-libname args="-m machine -e suffix"
-Syntax from lib dir: python Install.py -m machine -e suffix
-
-libname = name of lib dir (e.g. atc, h5md, meam, poems, etc)
-specify -m and optionally -e, order does not matter
-
-  -m = peform a clean followed by "make -f Makefile.machine"
-       machine = suffix of a lib/Makefile.* file
-  -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
-       does not alter existing Makefile.machine
-
-Examples:
-
-make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
-make lib-colvars args="-m mpi"  # build USER-COLVARS lib with same settings as in the mpi Makefile in src
-make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
-"""
-
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
+sys.path.append('..')
+from install_helpers import error,get_cpus
 
 # parse args
 
@@ -83,17 +57,16 @@ for line in lines:
 fp.close()
 
 # make the library via Makefile.auto optionally with parallel make
-
-try:
-  import multiprocessing
-  n_cpus = multiprocessing.cpu_count()
-except:
-  n_cpus = 1
+n_cpus = get_cpus()
 
 print("Building lib%s.a ..." % lib)
 cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
-txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
-print(txt.decode('UTF-8'))
+try:
+  txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
+  print(txt.decode('UTF-8'))
+except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
 else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
diff --git a/lib/colvars/Install.py b/lib/colvars/Install.py
index 030644ceb5..a17c5bab5e 100644
--- a/lib/colvars/Install.py
+++ b/lib/colvars/Install.py
@@ -4,6 +4,8 @@
 
 from __future__ import print_function
 import sys,os,subprocess
+sys.path.append('..')
+from install_helpers import error,get_cpus
 
 # help message
 
@@ -24,18 +26,11 @@ Examples:
 make lib-colvars args="-m mpi"     # build COLVARS lib with default mpi compiler wrapper
 """
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 machine = None
 extraflag = False
@@ -43,15 +38,15 @@ extraflag = False
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-m":
-    if iarg+2 > len(args): error()
+    if iarg+2 > len(args): error(help=help)
     machine = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-e":
-    if iarg+2 > len(args): error()
+    if iarg+2 > len(args): error(help=help)
     extraflag = True
     suffix = args[iarg+1]
     iarg += 2
-  else: error()
+  else: error(help=help)
 
 # set lib from working dir
 
@@ -124,17 +119,16 @@ fp.close()
 
 # make the library via Makefile.auto optionally with parallel make
 
-try:
-  import multiprocessing
-  n_cpus = multiprocessing.cpu_count()
-except:
-  n_cpus = 1
+n_cpus = get_cpus()
 
 print("Building lib%s.a ..." % lib)
-cmd = ["make -f Makefile.auto clean"]
-print(subprocess.check_output(cmd, shell=True).decode('UTF-8'))
-cmd = ["make -f Makefile.auto -j%d" % n_cpus]
-print(subprocess.check_output(cmd, shell=True).decode('UTF-8'))
+cmd = ["make -f Makefile.auto clearn; make -f Makefile.auto -j%d" % n_cpus]
+try:
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True);
+  print(txt.decode('UTF-8'))
+except subprocess.CalledProcessError as e:
+  print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+  sys.exit(1)       
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
 else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps
index a0d8515bc1..8b13789179 100644
--- a/lib/colvars/Makefile.deps
+++ b/lib/colvars/Makefile.deps
@@ -1,235 +1 @@
 
-$(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \
- colvarparse.h colvaratoms.h colvardeps.h
-$(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvar.h \
- colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h
-$(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \
- colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \
- colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias_alb.h
-$(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvarbias.h \
- colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvargrid.h
-$(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \
- colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \
- colvarvalue.h colvar.h colvarparse.h colvardeps.h \
- lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias_histogram.h colvarbias.h colvargrid.h
-$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvar.h \
- colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias_meta.h colvarbias.h colvargrid.h
-$(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \
- colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \
- colvarvalue.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \
- colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h
-$(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \
- colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \
- colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h
-$(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \
- colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \
- colvartypes.h colvaratoms.h colvarproxy.h colvardeps.h colvar.h \
- lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h
-$(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \
- colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \
- colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h
-$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \
- colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
- colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h
-$(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \
- colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
- colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h
-$(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \
- colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
- colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h
-$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
- colvarvalue.h colvartypes.h colvarparse.h colvar.h colvardeps.h \
- lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h colvarscript.h colvarbias.h
-$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvardeps.h \
- colvarparse.h
-$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \
- colvars_version.h colvarvalue.h colvartypes.h colvarparse.h colvar.h \
- colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarcomp.h colvaratoms.h colvarproxy.h colvargrid.h
-$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
- colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \
- colvarproxy.h colvar.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \
- colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \
- colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h
-$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \
- colvars_version.h colvarvalue.h colvartypes.h colvarparse.h
-$(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \
- colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \
- colvarscript.h colvarbias.h colvar.h colvarparse.h colvardeps.h \
- lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvaratoms.h
-$(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \
- colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
- colvarbias.h colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
- lepton/include/lepton/CompiledExpression.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/windowsIncludes.h \
- lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/ExpressionProgram.h \
- lepton/include/lepton/ExpressionTreeNode.h \
- lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
- lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarproxy.h
-$(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \
- colvars_version.h colvartypes.h colvarparse.h colvarvalue.h
-$(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \
- colvars_version.h colvarvalue.h colvartypes.h
diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index 14549f53b8..612990c9c5 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,subprocess
+sys.path.append('..')
+from install_helpers import error,get_cpus
 
 # help message
 
@@ -51,18 +53,11 @@ make lib-gpu args="-m xk7 -p single -o xk7.single"      # create new Makefile.xk
 make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
 """
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 isuffix = "linux"
 hflag = aflag = pflag = eflag = 0
@@ -72,26 +67,26 @@ outflag = 0
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-m":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     isuffix = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-h":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     hflag = 1
     hdir = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-a":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     aflag = 1
     arch = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     pflag = 1
     precision = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-e":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     eflag = 1
     lmpsuffix = args[iarg+1]
     iarg += 2
@@ -99,11 +94,11 @@ while iarg < nargs:
     makeflag = 1
     iarg += 1
   elif args[iarg] == "-o":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     outflag = 1
     osuffix = args[iarg+1]
     iarg += 2
-  else: error()
+  else: error(help=help)
 
 if pflag:
   if precision == "double": precstr = "-D_DOUBLE_DOUBLE"
@@ -145,9 +140,15 @@ if makeflag:
   print("Building libgpu.a ...")
   if os.path.exists("libgpu.a"):
     os.remove("libgpu.a")
-  cmd = "make -f Makefile.auto clean; make -f Makefile.auto"
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  n_cpus = get_cpus()
+  cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
+
   if not os.path.exists("libgpu.a"):
     error("Build of lib/gpu/libgpu.a was NOT successful")
   if not os.path.exists("Makefile.lammps"):
diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index 6b63b26398..7001c6d8b9 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -55,7 +55,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) -Xcompiler -fPIC
+CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler -fPIC
 
 CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
 CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index 02b405ac35..2f75ca0e2b 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -19,8 +19,13 @@ NVCC = nvcc
 #CUDA_ARCH = -arch=sm_13
 # older CUDA
 #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE
+CUDA_ARCH = -arch=sm_30
 
-CUDA_ARCH = -gencode arch=compute_60,code=sm_60 -gencode arch=compute_61,code=sm_61
+CUDA_CODE = -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
+	    -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] \
+	    -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]
+
+CUDA_ARCH += $(CUDA_CODE)
 
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
@@ -36,7 +41,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) -Xcompiler "-fPIC -std=c++98"
+CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler "-fPIC -std=c++98"
 
 CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
 CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias
diff --git a/lib/install_helpers.py b/lib/install_helpers.py
new file mode 100644
index 0000000000..428b801502
--- /dev/null
+++ b/lib/install_helpers.py
@@ -0,0 +1,99 @@
+import hashlib,os,subprocess,sys
+
+# default help message
+
+defhelp = """
+Syntax from src dir: make lib-libname args="-m machine -e suffix"
+Syntax from lib dir: python Install.py -m machine -e suffix
+
+libname = name of lib dir (e.g. atc, h5md, meam, poems, etc)
+specify -m and optionally -e, order does not matter
+
+  -m = peform a clean followed by "make -f Makefile.machine"
+       machine = suffix of a lib/Makefile.* file
+  -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
+       does not alter existing Makefile.machine
+
+Examples:
+
+make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
+make lib-colvars args="-m mpi"  # build USER-COLVARS lib with same settings as in the mpi Makefile in src
+make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
+"""
+
+# print error message or help
+def error(str=None,help=None):
+  if not str:
+    if not help:
+        print(defhelp)
+    else:
+        print(help)
+  else: print("ERROR",str)
+  sys.exit()
+
+# try to auto-detect the maximum number of available CPUs
+def get_cpus():
+  try:
+    import multiprocessing
+    n_cpus = multiprocessing.cpu_count()
+  except:
+    n_cpus = 1
+  return n_cpus
+
+# expand to full path name
+# process leading '~' or relative path
+
+def fullpath(path):
+  return os.path.abspath(os.path.expanduser(path))
+
+def which(program):
+  def is_exe(fpath):
+    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+
+  fpath, fname = os.path.split(program)
+  if fpath:
+    if is_exe(program):
+      return program
+  else:
+    for path in os.environ["PATH"].split(os.pathsep):
+      path = path.strip('"')
+      exe_file = os.path.join(path, program)
+      if is_exe(exe_file):
+        return exe_file
+
+  return None
+
+def geturl(url,fname):
+  success = False
+
+  if which('curl') != None:
+    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success and which('wget') != None:
+    cmd = 'wget -O "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success:
+    error("Failed to download source code with 'curl' or 'wget'")
+  return
+
+def checkmd5sum(md5sum,fname):
+    with open(fname,'rb') as fh:
+        m = hashlib.md5()
+        while True:
+            data = fh.read(81920)
+            if not data:
+                break
+            m.update(data)
+    fh.close()
+    return m.hexdigest() == md5sum
+
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 07f89e9150..d9cc2a851a 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -4,7 +4,9 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,hashlib,shutil
+import sys,os,re,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which,geturl,checkmd5sum
 
 # help message
 
@@ -43,75 +45,11 @@ checksums = { \
         '1.2.1' : '85ac414fdada2d04619c8f936344df14', \
         }
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
-def checkmd5sum(md5sum,fname):
-    with open(fname,'rb') as fh:
-        m = hashlib.md5()
-        while True:
-            data = fh.read(81920)
-            if not data:
-                break
-            m.update(data)
-    fh.close()
-    return m.hexdigest() == md5sum
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 homepath = "."
 
@@ -123,7 +61,7 @@ linkflag = True
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     lattedir = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
@@ -131,15 +69,15 @@ while iarg < nargs:
     buildflag = True
     iarg += 1
   elif args[iarg] == "-m":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     suffix = args[iarg+1]
     suffixflag = True
     iarg += 2
   elif args[iarg] == "-v":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     version = args[iarg+1]
     iarg += 2
-  else: error()
+  else: error(help=help)
 
 homedir = "LATTE-%s" % version
 
@@ -177,8 +115,12 @@ if buildflag:
 if buildflag:
   print("Building LATTE ...")
   cmd = 'cd "%s"; make' % lattedir
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
 
 # create 3 links in lib/latte to LATTE dirs
 # do this -b or -p is set
diff --git a/lib/message/Install.py b/lib/message/Install.py
index d3f31c986f..293ff74d68 100644
--- a/lib/message/Install.py
+++ b/lib/message/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which
 
 # help message
 
@@ -26,41 +28,11 @@ make lib-message args="-m -z"   # build parallel CSlib with ZMQ support
 make lib-message args="-s"   # build serial CSlib with no ZMQ support
 """
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 mpiflag = False
 serialflag = False
@@ -77,7 +49,7 @@ while iarg < nargs:
   elif args[iarg] == "-z":
     zmqflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 if (not mpiflag and not serialflag):
   error("Must use either -m or -s flag")
@@ -102,8 +74,12 @@ elif not mpiflag and not zmqflag:
   cmd = "cd %s; make lib_serial zmq=no" % srcdir
   
 print(cmd)
-txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-print(txt.decode('UTF-8'))
+try:
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  print(txt.decode('UTF-8'))
+except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
 
 if mpiflag: cmd = "cd %s; cp libcsmpi.a libmessage.a" % srcdir
 else: cmd = "cd %s; cp libcsnompi.a libmessage.a" % srcdir
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index d613532d39..5c0164f4a5 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which,get_cpus,geturl
 
 # help message
 
@@ -35,64 +37,11 @@ url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgve
 tarfile = "MS-CG-%s.tar.gz" % mscgver
 tardir = "MSCG-release-%s" % mscgver
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 homepath = "."
 homedir = tardir
@@ -105,18 +54,18 @@ msuffix = "g++_simple"
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     mscgpath = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
   elif args[iarg] == "-m":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     msuffix = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-b":
     buildflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 homepath = fullpath(homepath)
 homedir = "%s/%s" % (homepath,homedir)
@@ -160,8 +109,13 @@ if buildflag:
         (homedir,msuffix,msuffix)
   else:
     error("Cannot find Makefile.%s" % msuffix)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
+
   if not os.path.exists("Makefile.lammps"):
     print("Creating Makefile.lammps")
     if os.path.exists("Makefile.lammps.%s" % msuffix):
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 8d83b0f78a..e7038611ea 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,glob,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which,geturl
 
 # help message
 
@@ -34,64 +36,12 @@ make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in
 version = '3.3.4'
 tarball = "eigen.tar.gz"
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
 
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 homepath = "."
 homedir = "eigen3"
@@ -103,18 +53,18 @@ linkflag = True
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-v":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     version = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     eigenpath = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
   elif args[iarg] == "-b":
     buildflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 homepath = fullpath(homepath)
 
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 4e8b457905..6df3d89679 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which,geturl
 
 # help message
 
@@ -33,64 +35,12 @@ make lib-voronoi args="-p $HOME/voro++-0.4.6" # use existing Voro++ installation
 version = "voro++-0.4.6"
 url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
 
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 homepath = "."
 homedir = version
@@ -102,18 +52,18 @@ linkflag = True
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-v":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     version = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     voropath = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
   elif args[iarg] == "-b":
     buildflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 homepath = fullpath(homepath)
 homedir = "%s/%s" % (homepath,version)
@@ -150,8 +100,12 @@ if buildflag:
 if buildflag:
   print("Building Voro++ ...")
   cmd = 'cd "%s"; make CXX=g++ CFLAGS="-fPIC -O3"' % homedir
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
 
 # create 2 links in lib/voronoi to Voro++ src dir
 

From 46c0be57de330b6c9fdb1a5c77c38780a2a457c9 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 3 Dec 2018 18:08:27 -0500
Subject: [PATCH 056/405] Restore deleted deps file (if deletion is
 intentional, please delete again)

---
 lib/colvars/Makefile.deps | 234 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 234 insertions(+)

diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps
index 8b13789179..a0d8515bc1 100644
--- a/lib/colvars/Makefile.deps
+++ b/lib/colvars/Makefile.deps
@@ -1 +1,235 @@
 
+$(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \
+ colvarparse.h colvaratoms.h colvardeps.h
+$(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvar.h \
+ colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h
+$(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \
+ colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \
+ colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarbias_alb.h
+$(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvarbias.h \
+ colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvargrid.h
+$(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \
+ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \
+ colvarvalue.h colvar.h colvarparse.h colvardeps.h \
+ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarbias_histogram.h colvarbias.h colvargrid.h
+$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvar.h \
+ colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarbias_meta.h colvarbias.h colvargrid.h
+$(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \
+ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \
+ colvarvalue.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \
+ colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h
+$(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \
+ colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \
+ colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h
+$(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \
+ colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \
+ colvartypes.h colvaratoms.h colvarproxy.h colvardeps.h colvar.h \
+ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h
+$(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \
+ colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \
+ colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h
+$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \
+ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
+ colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h
+$(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \
+ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
+ colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h
+$(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \
+ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
+ colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h
+$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
+ colvarvalue.h colvartypes.h colvarparse.h colvar.h colvardeps.h \
+ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h colvarscript.h colvarbias.h
+$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvardeps.h \
+ colvarparse.h
+$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \
+ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h colvar.h \
+ colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarcomp.h colvaratoms.h colvarproxy.h colvargrid.h
+$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
+ colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \
+ colvarproxy.h colvar.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \
+ colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \
+ colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h
+$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \
+ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h
+$(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \
+ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \
+ colvarscript.h colvarbias.h colvar.h colvarparse.h colvardeps.h \
+ lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvaratoms.h
+$(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \
+ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
+ colvarbias.h colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
+ lepton/include/lepton/CompiledExpression.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/windowsIncludes.h \
+ lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/ExpressionProgram.h \
+ lepton/include/lepton/ExpressionTreeNode.h \
+ lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
+ lepton/include/lepton/Exception.h \
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvarproxy.h
+$(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \
+ colvars_version.h colvartypes.h colvarparse.h colvarvalue.h
+$(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \
+ colvars_version.h colvarvalue.h colvartypes.h

From d603d084c4bca38316ff0e287e430288cd4c9a25 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 3 Dec 2018 18:12:10 -0500
Subject: [PATCH 057/405] Fix typo, whitespace cleanup

---
 lib/colvars/Install.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/lib/colvars/Install.py b/lib/colvars/Install.py
index a17c5bab5e..60cee31393 100644
--- a/lib/colvars/Install.py
+++ b/lib/colvars/Install.py
@@ -122,13 +122,13 @@ fp.close()
 n_cpus = get_cpus()
 
 print("Building lib%s.a ..." % lib)
-cmd = ["make -f Makefile.auto clearn; make -f Makefile.auto -j%d" % n_cpus]
+cmd = ["make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus]
 try:
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True);
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True);
   print(txt.decode('UTF-8'))
 except subprocess.CalledProcessError as e:
   print("Make failed with:\n %s" % e.output.decode('UTF-8'))
-  sys.exit(1)       
+  sys.exit(1)
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
 else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))

From 4168855ba36e55f14d8124e5c67e45b12b07452b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 19:27:03 -0500
Subject: [PATCH 058/405] reduce distracting nvcc (or rather ptxas) verbosity

---
 lib/gpu/Makefile.fermi        | 6 +++---
 lib/gpu/Makefile.linux.double | 2 +-
 lib/gpu/Makefile.linux.mixed  | 2 +-
 lib/gpu/Makefile.linux.single | 2 +-
 lib/gpu/Makefile.mac          | 2 +-
 lib/gpu/Makefile.serial       | 2 +-
 lib/gpu/Makefile.shannon      | 2 +-
 lib/gpu/Makefile.xk7          | 2 +-
 8 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/lib/gpu/Makefile.fermi b/lib/gpu/Makefile.fermi
index 4cd9dd20a3..ce5ccaaf78 100644
--- a/lib/gpu/Makefile.fermi
+++ b/lib/gpu/Makefile.fermi
@@ -3,11 +3,11 @@ EXTRAMAKE = Makefile.lammps.standard
 
 CUDA_ARCH = -arch=sm_35
 CUDA_PRECISION = -D_SINGLE_DOUBLE
-CUDA_INCLUDE = -I$(CUDA_HOME)/include 
+CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64 -Xlinker -rpath -Xlinker $(CUDA_HOME)/lib64 -lcudart
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math --ftz=true 
+CUDA_OPTS = -DUNIX -O3 --use_fast_math --ftz=true
 
-CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include 
+CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include
 CUDR_OPTS = -O3 -ffast-math -funroll-loops -DMPI_GERYON -DLAMMPS_SMALLBIG
 
 BIN_DIR = .
diff --git a/lib/gpu/Makefile.linux.double b/lib/gpu/Makefile.linux.double
index defbe2bc9c..e65647f160 100644
--- a/lib/gpu/Makefile.linux.double
+++ b/lib/gpu/Makefile.linux.double
@@ -33,7 +33,7 @@ CUDA_PRECISION = -D_DOUBLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
 CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.linux.mixed b/lib/gpu/Makefile.linux.mixed
index 6289163ac8..a036b84ee3 100644
--- a/lib/gpu/Makefile.linux.mixed
+++ b/lib/gpu/Makefile.linux.mixed
@@ -33,7 +33,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
 CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.linux.single b/lib/gpu/Makefile.linux.single
index 4048bc8788..808647cea7 100644
--- a/lib/gpu/Makefile.linux.single
+++ b/lib/gpu/Makefile.linux.single
@@ -33,7 +33,7 @@ CUDA_PRECISION = -D_SINGLE_SINGLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
 CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.mac b/lib/gpu/Makefile.mac
index 96f739633e..f9f8d5179a 100644
--- a/lib/gpu/Makefile.mac
+++ b/lib/gpu/Makefile.mac
@@ -15,7 +15,7 @@ CUDA_ARCH = -arch=sm_11
 CUDA_PRECISION = -D_SINGLE_SINGLE
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib
-CUDA_OPTS = -DUNIX -DUCL_NO_EXIT -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -DUCL_NO_EXIT -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -m64
 CUDR_OPTS = -O2 -g
diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial
index 9348dc565a..99153fc471 100644
--- a/lib/gpu/Makefile.serial
+++ b/lib/gpu/Makefile.serial
@@ -35,7 +35,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64 -L../../src/STUBS -lmpi_stubs
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC)
+CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC)
 
 CUDR_CPP = g++ -DMPI_GERYON -DUCL_NO_EXIT -fPIC -I../../src/STUBS
 CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.shannon b/lib/gpu/Makefile.shannon
index 2ddb0d1f04..22c2dc89d7 100644
--- a/lib/gpu/Makefile.shannon
+++ b/lib/gpu/Makefile.shannon
@@ -33,7 +33,7 @@ CUDA_PRECISION = -D_DOUBLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
 CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias
diff --git a/lib/gpu/Makefile.xk7 b/lib/gpu/Makefile.xk7
index 1ee8e3225f..0b9f029399 100644
--- a/lib/gpu/Makefile.xk7
+++ b/lib/gpu/Makefile.xk7
@@ -15,7 +15,7 @@ CUDA_ARCH = -arch=sm_35
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64
-CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math
+CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = CC -DCUDA_PROXY -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
 CUDR_OPTS = -O2 -march=bdver1 -ftree-vectorize 

From be721fe75aaf4cbb0541c390c7e0d84421bd338e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Dec 2018 19:47:10 -0500
Subject: [PATCH 059/405] more Install.py refactoring

---
 lib/kim/Install.py      | 70 +++++---------------------------
 lib/plumed/Install.py   | 89 +++++++----------------------------------
 lib/scafacos/Install.py | 73 ++++++---------------------------
 3 files changed, 37 insertions(+), 195 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 6cc1a1abc2..46849873cb 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,fullpath,which,geturl
 
 # help message
 
@@ -51,64 +53,13 @@ https://openkim.org/kim-api
 in the "What is in the KIM API source package?" section
 """
 
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
-thisdir = os.environ['PWD']
+thisdir = fullpath('.')
 version = "kim-api-v1.9.5"
 
 buildflag = False
@@ -120,7 +71,7 @@ pathflag = False
 iarg = 0
 while iarg < len(args):
   if args[iarg] == "-v":
-    if iarg+2 > len(args): error()
+    if iarg+2 > len(args): error(help=help)
     version = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-b":
@@ -130,14 +81,14 @@ while iarg < len(args):
     buildflag = False
     iarg += 1
   elif args[iarg] == "-p":
-    if iarg+2 > len(args): error()
+    if iarg+2 > len(args): error(help=help)
     kimdir = fullpath(args[iarg+1])
     pathflag = True
     buildflag = False
     iarg += 2
   elif args[iarg] == "-a":
     addflag = True
-    if iarg+2 > len(args): error()
+    if iarg+2 > len(args): error(help=help)
     addmodelname = args[iarg+1]
     if addmodelname == "everything":
       buildflag = True
@@ -147,9 +98,8 @@ while iarg < len(args):
   elif args[iarg] == "-vv":
     verboseflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
-thisdir = os.path.abspath(thisdir)
 url = "https://s3.openkim.org/kim-api/%s.txz" % version
 
 # set KIM API directory
@@ -157,7 +107,7 @@ url = "https://s3.openkim.org/kim-api/%s.txz" % version
 if pathflag:
   if not os.path.isdir(kimdir):
     print("\nkim-api is not installed at %s" % kimdir)
-    error()
+    error(help=help)
 
   # configure LAMMPS to use existing kim-api installation
   with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile:
@@ -247,7 +197,7 @@ if addflag:
 
   if not os.path.isdir(kimdir):
     print("\nkim-api is not installed")
-    error()
+    error(help=help)
 
   # download single model
   cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 8d844678cd..fecd565d35 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess,hashlib,shutil
+sys.path.append('..')
+from install_helpers import error,get_cpus,fullpath,which,geturl,checkmd5sum
 
 # help message
 
@@ -42,74 +44,11 @@ checksums = { \
         '2.5b'  : 'e341bdef469be1da058b8a0b97a3db22', \
         }
 
-# print error message or help
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
-def checkmd5sum(md5sum,fname):
-    with open(fname,'rb') as fh:
-        m = hashlib.md5()
-        while True:
-            data = fh.read(81920)
-            if not data:
-                break
-            m.update(data)
-    fh.close()
-    return m.hexdigest() == md5sum
-
 # parse args
 
 args = sys.argv[1:]
 nargs = len(args)
-if nargs == 0: error()
+if nargs == 0: error(help=help)
 
 homepath = "."
 
@@ -121,22 +60,22 @@ linkflag = True
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-v":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     version = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     plumedpath = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
   elif args[iarg] == "-m":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     mode = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-b":
     buildflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 homepath = fullpath(homepath)
 homedir = "%s/plumed2" % (homepath)
@@ -178,14 +117,14 @@ if buildflag:
 
   # build plumed
   print("Building plumed ...")
-  try:
-    import multiprocessing
-    n_cpus = multiprocessing.cpu_count()
-  except:
-    n_cpus = 1
+  n_cpus = get_cpus()
   cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
  
 # create 2 links in lib/plumed to plumed2 installation dir
 
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 8e342ad1ba..34247839cd 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -5,6 +5,8 @@
 
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
+sys.path.append('..')
+from install_helpers import error,fullpath,which,geturl
 
 # help message
 
@@ -33,60 +35,6 @@ version = "scafacos-1.0.1"
 url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
 #url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version
 
-# print error message or help
-
-def error(str=None):
-  if not str: print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
-# expand to full path name
-# process leading '~' or relative path
-
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    print("Wget command: %s" % cmd)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
 # parse args
 
 args = sys.argv[1:]
@@ -101,18 +49,18 @@ linkflag = True
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-v":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     version = args[iarg+1]
     iarg += 2
   elif args[iarg] == "-p":
-    if iarg+2 > nargs: error()
+    if iarg+2 > nargs: error(help=help)
     scafacospath = fullpath(args[iarg+1])
     pathflag = True
     iarg += 2
   elif args[iarg] == "-b":
     buildflag = True
     iarg += 1
-  else: error()
+  else: error(help=help)
 
 homepath = fullpath(homepath)
 homedir = "%s/%s" % (homepath,version)
@@ -145,9 +93,14 @@ if buildflag:
 
 if buildflag:
   print("Building Scafacos ...")
-  cmd = 'cd "%s"; ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77= > log.txt; make -j; make install' % homedir
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  print(txt.decode('UTF-8'))
+  n_cpu = get_gpus()
+  cmd = 'cd "%s"; ./configure --prefix="%s/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (homedir,homedir,n_cpu)
+  try:
+    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    print(txt.decode('UTF-8'))
+  except subprocess.CalledProcessError as e:
+    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+    sys.exit(1)
 
 # create 2 links in lib/scafacos to Scafacos include/lib dirs
 

From cf3aee908349692d84fb2e2ba59677aed8cece7f Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Mon, 3 Dec 2018 20:12:38 -0700
Subject: [PATCH 060/405] bond/react doc tweaks

---
 doc/src/fix_bond_react.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index e55e06b7d2..5d6349a426 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -69,8 +69,8 @@ Initiate complex covalent bonding (topology) changes. These topology
 changes will be referred to as 'reactions' throughout this
 documentation. Topology changes are defined in pre- and post-reaction
 molecule templates and can include creation and deletion of bonds,
-angles, dihedrals, impropers, bond-types, angle-types, dihedral-types,
-atom-types, or atomic charges. In addition, reaction by-products or
+angles, dihedrals, impropers, bond types, angle types, dihedral types,
+atom types, or atomic charges. In addition, reaction by-products or
 other molecules can be identified and deleted.
 
 Fix bond/react does not use quantum mechanical (eg. fix qmmm) or
@@ -80,7 +80,7 @@ probabilistic criteria to effect predetermined topology changes in
 simulations using standard force fields.
 
 This fix was created to facilitate the dynamic creation of polymeric,
-amorphous or highly-crosslinked systems. A suggested workflow for
+amorphous or highly cross-linked systems. A suggested workflow for
 using this fix is: 1) identify a reaction to be simulated 2) build a
 molecule template of the reaction site before the reaction has
 occurred 3) build a molecule template of the reaction site after the

From fa7e02ea71a5a6e9080df131e0ecc7a38cd5a1ce Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 3 Dec 2018 20:28:01 -0700
Subject: [PATCH 061/405] Removed redundant element list from pair_coeff snap
 syntax

---
 doc/src/pair_snap.txt                      | 32 +++++-----
 examples/snap/Mo_Chen_PRM2017.snap         |  8 +--
 examples/snap/Mo_Chen_PRM2017.snapcoeff    | 36 +-----------
 examples/snap/Mo_Chen_PRM2017.snapparam    |  5 +-
 examples/snap/Ta06A.snap                   | 18 +-----
 examples/snap/Ta06A.snapcoeff              | 38 +-----------
 examples/snap/Ta06A.snapparam              | 16 +----
 examples/snap/W_2940_2017_2.snap           | 17 +-----
 examples/snap/W_2940_2017_2.snapcoeff      | 63 +-------------------
 examples/snap/W_2940_2017_2.snapparam      | 14 +----
 examples/snap/W_2940_2017_2_He_JW2013.snap | 18 +-----
 potentials/Mo_Chen_PRM2017.snap            |  3 +-
 potentials/Ta06A.snap                      |  4 +-
 potentials/Ta06A.snapparam                 |  3 +-
 potentials/W_2940_2017_2.snap              |  4 +-
 potentials/W_2940_2017_2.snapparam         |  3 +-
 potentials/W_2940_2017_2_He_JW2013.snap    |  6 +-
 src/SNAP/pair_snap.cpp                     | 68 +++++-----------------
 src/SNAP/pair_snap.h                       |  4 ++
 19 files changed, 54 insertions(+), 306 deletions(-)
 mode change 100644 => 120000 examples/snap/Mo_Chen_PRM2017.snap
 mode change 100644 => 120000 examples/snap/Mo_Chen_PRM2017.snapcoeff
 mode change 100644 => 120000 examples/snap/Mo_Chen_PRM2017.snapparam
 mode change 100644 => 120000 examples/snap/Ta06A.snap
 mode change 100644 => 120000 examples/snap/Ta06A.snapcoeff
 mode change 100644 => 120000 examples/snap/Ta06A.snapparam
 mode change 100644 => 120000 examples/snap/W_2940_2017_2.snap
 mode change 100644 => 120000 examples/snap/W_2940_2017_2.snapcoeff
 mode change 100644 => 120000 examples/snap/W_2940_2017_2.snapparam
 mode change 100644 => 120000 examples/snap/W_2940_2017_2_He_JW2013.snap

diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index 6f8cc3d8a8..16cf0313c5 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -16,7 +16,7 @@ pair_style snap :pre
 [Examples:]
 
 pair_style snap
-pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre
+pair_coeff * * InP.snapcoeff InP.snapparam In In P P :pre
 
 [Description:]
 
@@ -48,14 +48,12 @@ not set in the pair_style or pair_coeff command; they are specified in
 the SNAP potential files themselves.
 
 Only a single pair_coeff command is used with the {snap} style which
-specifies two SNAP files and the list SNAP element(s) to be
-extracted.
-The SNAP elements are mapped to LAMMPS atom types by specifying
-N additional arguments after the 2nd filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:
+specifies a SNAP coefficient file followed by a SNAP parameter file
+and then N additional arguments specifying the mapping of SNAP
+elements to LAMMPS atom types, where N is the number of 
+LAMMPS atom types:
 
-SNAP element file
-Elem1, Elem2, ...
+SNAP coefficient file
 SNAP parameter file
 N element names = mapping of SNAP elements to atom types :ul
 
@@ -63,13 +61,11 @@ As an example, if a LAMMPS indium phosphide simulation has 4 atoms
 types, with the first two being indium and the 3rd and 4th being
 phophorous, the pair_coeff command would look like this:
 
-pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre
+pair_coeff * * snap InP.snapcoeff InP.snapparam In In P P :pre
 
 The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
-The two filenames are for the element and parameter files, respectively.
-The 'In' and 'P' arguments (between the file names) are the two elements
-which will be extracted from the element file. The
-two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
+The two filenames are for the coefficient and parameter files, respectively.
+The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
 SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types
 3 and 4 to the SNAP 'P' element.
 
@@ -79,10 +75,11 @@ This can be used when a {snap} potential is used as part of the
 {hybrid} pair style.  The NULL values are placeholders for atom types
 that will be used with other potentials.
 
-The name of the SNAP element file usually ends in the
+The name of the SNAP coefficient file usually ends in the
 ".snapcoeff" extension. It may contain coefficients
-for many SNAP elements.
-Only those elements listed in the pair_coeff command are extracted.
+for many SNAP elements. The only requirement is that it
+contain at least those element names appearing in the
+LAMMPS mapping list. 
 The name of the SNAP parameter file usually ends in the ".snapparam"
 extension. It contains a small number
 of parameters that define the overall form of the SNAP potential.
@@ -110,8 +107,7 @@ It is convenient to keep these commands in a separate file that can
 be inserted in any LAMMPS input script using the "include"_include.html
 command.
 
-The top of the SNAP element file can contain any number of blank and comment
-lines (start with #), but follows a strict
+The top of the SNAP coefficient file can contain any number of blank and comment lines (start with #), but follows a strict
 format after that. The first non-blank non-comment
 line must contain two integers:
 
diff --git a/examples/snap/Mo_Chen_PRM2017.snap b/examples/snap/Mo_Chen_PRM2017.snap
deleted file mode 100644
index e5e5f3e180..0000000000
--- a/examples/snap/Mo_Chen_PRM2017.snap
+++ /dev/null
@@ -1,7 +0,0 @@
-
-# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
-# Generated by Materials Virtual Lab
-# Definition of SNAP potential.
-pair_style snap
-pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo
-
diff --git a/examples/snap/Mo_Chen_PRM2017.snap b/examples/snap/Mo_Chen_PRM2017.snap
new file mode 120000
index 0000000000..78422c66e2
--- /dev/null
+++ b/examples/snap/Mo_Chen_PRM2017.snap
@@ -0,0 +1 @@
+../../potentials/Mo_Chen_PRM2017.snap
\ No newline at end of file
diff --git a/examples/snap/Mo_Chen_PRM2017.snapcoeff b/examples/snap/Mo_Chen_PRM2017.snapcoeff
deleted file mode 100644
index 577c45bd76..0000000000
--- a/examples/snap/Mo_Chen_PRM2017.snapcoeff
+++ /dev/null
@@ -1,35 +0,0 @@
-# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
-# Generated by Materials Virtual Lab
-1 31
-Mo 0.5 1
--17.2757958404
-0.00431015861472
-0.0657685117891
-0.477733335702
-0.0152688837211
-0.77559888196
-0.284846429566
-0.148804982644
-0.0573702179736
-0.19281989434
-0.323441703578
-0.101324335724
-0.0139639846514
--0.0324444749083
-0.0349797952779
-0.0613023441282
-0.0881078513046
-0.118716074611
-0.0069662975532
--0.0174658914685
--0.0178902177779
-0.0195993756659
-0.0719238160707
-0.0344832661036
--0.0358616891662
--0.0292380783172
--0.0334933909866
-0.00595462520243
-0.0754556638328
--0.000972545258845
--0.0100170422751
diff --git a/examples/snap/Mo_Chen_PRM2017.snapcoeff b/examples/snap/Mo_Chen_PRM2017.snapcoeff
new file mode 120000
index 0000000000..b2dfa99a06
--- /dev/null
+++ b/examples/snap/Mo_Chen_PRM2017.snapcoeff
@@ -0,0 +1 @@
+../../potentials/Mo_Chen_PRM2017.snapcoeff
\ No newline at end of file
diff --git a/examples/snap/Mo_Chen_PRM2017.snapparam b/examples/snap/Mo_Chen_PRM2017.snapparam
deleted file mode 100644
index e618bc1dd4..0000000000
--- a/examples/snap/Mo_Chen_PRM2017.snapparam
+++ /dev/null
@@ -1,4 +0,0 @@
-# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
-# Generated by Materials Virtual Lab
-rcutfac 4.615858
-twojmax 6
diff --git a/examples/snap/Mo_Chen_PRM2017.snapparam b/examples/snap/Mo_Chen_PRM2017.snapparam
new file mode 120000
index 0000000000..b1dc628e01
--- /dev/null
+++ b/examples/snap/Mo_Chen_PRM2017.snapparam
@@ -0,0 +1 @@
+../../potentials/Mo_Chen_PRM2017.snapparam
\ No newline at end of file
diff --git a/examples/snap/Ta06A.snap b/examples/snap/Ta06A.snap
deleted file mode 100644
index edcc002524..0000000000
--- a/examples/snap/Ta06A.snap
+++ /dev/null
@@ -1,17 +0,0 @@
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
-
-# Definition of SNAP potential Ta_Cand06A
-# Assumes 1 LAMMPS atom type
- 
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 73
-
-# Specify hybrid with SNAP, ZBL
-
-pair_style hybrid/overlay &
-zbl ${zblcutinner} ${zblcutouter} &
-snap
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
-
diff --git a/examples/snap/Ta06A.snap b/examples/snap/Ta06A.snap
new file mode 120000
index 0000000000..cc26b99d64
--- /dev/null
+++ b/examples/snap/Ta06A.snap
@@ -0,0 +1 @@
+../../potentials/Ta06A.snap
\ No newline at end of file
diff --git a/examples/snap/Ta06A.snapcoeff b/examples/snap/Ta06A.snapcoeff
deleted file mode 100644
index ad2dfa4bc5..0000000000
--- a/examples/snap/Ta06A.snapcoeff
+++ /dev/null
@@ -1,37 +0,0 @@
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
-
-# LAMMPS SNAP coefficients for Ta_Cand06A
-
-1 31
-Ta 0.5 1
--2.92477
--0.01137
--0.00775
--0.04907
--0.15047
-0.09157
-0.05590
-0.05785
--0.11615
--0.17122
--0.10583
-0.03941
--0.11284
-0.03939
--0.07331
--0.06582
--0.09341
--0.10587
--0.15497
-0.04820
-0.00205
-0.00060
--0.04898
--0.05084
--0.03371
--0.01441
--0.01501
--0.00599
--0.06373
-0.03965
-0.01072
diff --git a/examples/snap/Ta06A.snapcoeff b/examples/snap/Ta06A.snapcoeff
new file mode 120000
index 0000000000..311d582ec6
--- /dev/null
+++ b/examples/snap/Ta06A.snapcoeff
@@ -0,0 +1 @@
+../../potentials/Ta06A.snapcoeff
\ No newline at end of file
diff --git a/examples/snap/Ta06A.snapparam b/examples/snap/Ta06A.snapparam
deleted file mode 100644
index 283629d658..0000000000
--- a/examples/snap/Ta06A.snapparam
+++ /dev/null
@@ -1,15 +0,0 @@
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
-
-# LAMMPS SNAP parameters for Ta_Cand06A
-
-# required
-rcutfac 4.67637
-twojmax 6
-
-# optional
-
-rfac0 0.99363
-rmin0 0
-diagonalstyle 3
-bzeroflag 0
-quadraticflag 0
diff --git a/examples/snap/Ta06A.snapparam b/examples/snap/Ta06A.snapparam
new file mode 120000
index 0000000000..e697069cba
--- /dev/null
+++ b/examples/snap/Ta06A.snapparam
@@ -0,0 +1 @@
+../../potentials/Ta06A.snapparam
\ No newline at end of file
diff --git a/examples/snap/W_2940_2017_2.snap b/examples/snap/W_2940_2017_2.snap
deleted file mode 100644
index 04b8d58094..0000000000
--- a/examples/snap/W_2940_2017_2.snap
+++ /dev/null
@@ -1,16 +0,0 @@
-# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
-#
-# Definition of SNAP+ZBL potential.
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 74
-
-# Specify hybrid with SNAP and ZBL
-
-pair_style hybrid/overlay &
-zbl ${zblcutinner} ${zblcutouter} &
-snap
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
-
-#Nomenclature on the snap files are Element_DakotaID_Year_Month
diff --git a/examples/snap/W_2940_2017_2.snap b/examples/snap/W_2940_2017_2.snap
new file mode 120000
index 0000000000..907ee91562
--- /dev/null
+++ b/examples/snap/W_2940_2017_2.snap
@@ -0,0 +1 @@
+../../potentials/W_2940_2017_2.snap
\ No newline at end of file
diff --git a/examples/snap/W_2940_2017_2.snapcoeff b/examples/snap/W_2940_2017_2.snapcoeff
deleted file mode 100644
index dcfea3feaf..0000000000
--- a/examples/snap/W_2940_2017_2.snapcoeff
+++ /dev/null
@@ -1,62 +0,0 @@
-# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
-# 
-# LAMMPS SNAP coefficients for W
-
-1 56
-W 0.5 1
-  0.781170857801
- -0.001794941735
- -0.016628679036
- -0.066625537037
- -0.073716343967
- -0.062913923923
-  0.032552694672
- -0.134901744419
- -0.075076334103
- -0.148558616547
- -0.140808831101
- -0.166749145704
- -0.047487675984
- -0.049892090603
- -0.032483739965
- -0.114766534860
- -0.106759718242
- -0.125894850485
- -0.103409735225
- -0.095247335447
- -0.061998736346
- -0.053895610976
- -0.010799734206
- -0.011644828900
- -0.028316826924
-  0.011176085541
-  0.064619474684
- -0.023886279996
- -0.004099224312
- -0.056084222496
- -0.035551497650
- -0.056678501024
- -0.004905851656
- -0.015701146162
- -0.008462280779
-  0.016429018676
-  0.032432633993
- -0.010805361272
- -0.014841893457
-  0.019414134562
- -0.008112452759
- -0.002700775447
-  0.007032887063
- -0.009706065042
-  0.008385967833
-  0.028606085876
- -0.007003591067
-  0.006467260152
- -0.006666986361
-  0.029243285316
-  0.002477673872
- -0.000199497504
-  0.004068954075
-  0.006036129972
- -0.013010633924
- -0.008314173699
diff --git a/examples/snap/W_2940_2017_2.snapcoeff b/examples/snap/W_2940_2017_2.snapcoeff
new file mode 120000
index 0000000000..5eff37c936
--- /dev/null
+++ b/examples/snap/W_2940_2017_2.snapcoeff
@@ -0,0 +1 @@
+../../potentials/W_2940_2017_2.snapcoeff
\ No newline at end of file
diff --git a/examples/snap/W_2940_2017_2.snapparam b/examples/snap/W_2940_2017_2.snapparam
deleted file mode 100644
index 27ab61a266..0000000000
--- a/examples/snap/W_2940_2017_2.snapparam
+++ /dev/null
@@ -1,13 +0,0 @@
-# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
-# 
-# required
-rcutfac 4.73442
-twojmax 8
-
-# optional
-
-rfac0 0.99363
-rmin0 0
-diagonalstyle 3
-bzeroflag 0
-quadraticflag 0
diff --git a/examples/snap/W_2940_2017_2.snapparam b/examples/snap/W_2940_2017_2.snapparam
new file mode 120000
index 0000000000..af9dec2e52
--- /dev/null
+++ b/examples/snap/W_2940_2017_2.snapparam
@@ -0,0 +1 @@
+../../potentials/W_2940_2017_2.snapparam
\ No newline at end of file
diff --git a/examples/snap/W_2940_2017_2_He_JW2013.snap b/examples/snap/W_2940_2017_2_He_JW2013.snap
deleted file mode 100644
index cb70916ec4..0000000000
--- a/examples/snap/W_2940_2017_2_He_JW2013.snap
+++ /dev/null
@@ -1,17 +0,0 @@
-# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
-#
-# Definition of SNAP+ZBL+Tabulated potential.
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 74
-
-# Specify hybrid with SNAP and ZBL
-
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
-pair_coeff 	1 1 zbl ${zblz} ${zblz}
-pair_coeff 	* * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
-pair_coeff      2 2 table 1 He_He_JW2013.table HeHe
-pair_coeff      1 2 table 2 W_He_JW2013.table WHe
-#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
-#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
-
diff --git a/examples/snap/W_2940_2017_2_He_JW2013.snap b/examples/snap/W_2940_2017_2_He_JW2013.snap
new file mode 120000
index 0000000000..5e0f21ab3b
--- /dev/null
+++ b/examples/snap/W_2940_2017_2_He_JW2013.snap
@@ -0,0 +1 @@
+../../potentials/W_2940_2017_2_He_JW2013.snap
\ No newline at end of file
diff --git a/potentials/Mo_Chen_PRM2017.snap b/potentials/Mo_Chen_PRM2017.snap
index 579315b3dd..05d642358e 100644
--- a/potentials/Mo_Chen_PRM2017.snap
+++ b/potentials/Mo_Chen_PRM2017.snap
@@ -1,6 +1,7 @@
+
 # DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
 # Generated by Materials Virtual Lab
 # Definition of SNAP potential.
 pair_style snap
-pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo
+pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo_Chen_PRM2017.snapparam Mo
 
diff --git a/potentials/Ta06A.snap b/potentials/Ta06A.snap
index 43ce31fdcc..d9feae0b46 100644
--- a/potentials/Ta06A.snap
+++ b/potentials/Ta06A.snap
@@ -2,7 +2,7 @@
 
 # Definition of SNAP potential Ta_Cand06A
 # Assumes 1 LAMMPS atom type
-
+ 
 variable zblcutinner equal 4
 variable zblcutouter equal 4.8
 variable zblz equal 73
@@ -13,5 +13,5 @@ pair_style hybrid/overlay &
 zbl ${zblcutinner} ${zblcutouter} &
 snap
 pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
+pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta
 
diff --git a/potentials/Ta06A.snapparam b/potentials/Ta06A.snapparam
index 0627253341..283629d658 100644
--- a/potentials/Ta06A.snapparam
+++ b/potentials/Ta06A.snapparam
@@ -8,7 +8,8 @@ twojmax 6
 
 # optional
 
-gamma 1
 rfac0 0.99363
 rmin0 0
 diagonalstyle 3
+bzeroflag 0
+quadraticflag 0
diff --git a/potentials/W_2940_2017_2.snap b/potentials/W_2940_2017_2.snap
index 51eee41a0a..93c2bf866a 100644
--- a/potentials/W_2940_2017_2.snap
+++ b/potentials/W_2940_2017_2.snap
@@ -5,12 +5,12 @@ variable zblcutinner equal 4
 variable zblcutouter equal 4.8
 variable zblz equal 74
 
-# Specify hybrid with SNAP, ZBL, and long-range Coulomb
+# Specify hybrid with SNAP and ZBL
 
 pair_style hybrid/overlay &
 zbl ${zblcutinner} ${zblcutouter} &
 snap
 pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
+pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
 
 #Nomenclature on the snap files are Element_DakotaID_Year_Month
diff --git a/potentials/W_2940_2017_2.snapparam b/potentials/W_2940_2017_2.snapparam
index e0b20005e6..27ab61a266 100644
--- a/potentials/W_2940_2017_2.snapparam
+++ b/potentials/W_2940_2017_2.snapparam
@@ -6,7 +6,8 @@ twojmax 8
 
 # optional
 
-gamma 1
 rfac0 0.99363
 rmin0 0
 diagonalstyle 3
+bzeroflag 0
+quadraticflag 0
diff --git a/potentials/W_2940_2017_2_He_JW2013.snap b/potentials/W_2940_2017_2_He_JW2013.snap
index ff0827c138..7eb4f65401 100644
--- a/potentials/W_2940_2017_2_He_JW2013.snap
+++ b/potentials/W_2940_2017_2_He_JW2013.snap
@@ -5,11 +5,11 @@ variable zblcutinner equal 4
 variable zblcutouter equal 4.8
 variable zblz equal 74
 
-# Specify hybrid with SNAP, ZBL, and long-range Coulomb
+# Specify hybrid with SNAP and ZBL
 
 pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
-pair_coeff      1 1 zbl ${zblz} ${zblz}
-pair_coeff      * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
+pair_coeff 	1 1 zbl ${zblz} ${zblz}
+pair_coeff 	* * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W NULL
 pair_coeff      2 2 table 1 He_He_JW2013.table HeHe
 pair_coeff      1 2 table 2 W_He_JW2013.table WHe
 #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 9f4c6bf5e2..81c5e9f6d1 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -1416,11 +1416,7 @@ void PairSNAP::settings(int narg, char **arg)
 
 void PairSNAP::coeff(int narg, char **arg)
 {
-  // read SNAP element names between 2 filenames
-  // nelements = # of SNAP elements
-  // elements = list of unique element names
-
-  if (narg < 6) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   if (nelements) {
@@ -1432,30 +1428,17 @@ void PairSNAP::coeff(int narg, char **arg)
     memory->destroy(coeffelem);
   }
 
-  nelements = narg - 4 - atom->ntypes;
-  if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
-
   char* type1 = arg[0];
   char* type2 = arg[1];
   char* coefffilename = arg[2];
-  char** elemlist = &arg[3];
-  char* paramfilename = arg[3+nelements];
-  char** elemtypes = &arg[4+nelements];
+  char* paramfilename = arg[3];
+  char** elemtypes = &arg[4];
 
   // insure I,J args are * *
 
   if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  elements = new char*[nelements];
-
-  for (int i = 0; i < nelements; i++) {
-    char* elemname = elemlist[i];
-    int n = strlen(elemname) + 1;
-    elements[i] = new char[n];
-    strcpy(elements[i],elemname);
-  }
-
   // read snapcoeff and snapparam files
 
   read_files(coefffilename,paramfilename);
@@ -1631,22 +1614,19 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   iword = 1;
   words[iword] = strtok(NULL,"' \t\n\r\f");
 
-  int nelemfile = atoi(words[0]);
+  nelements = atoi(words[0]);
   ncoeffall = atoi(words[1]);
 
-  // Set up element lists
+  // set up element lists
 
+  elements = new char*[nelements];
   memory->create(radelem,nelements,"pair:radelem");
   memory->create(wjelem,nelements,"pair:wjelem");
   memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
 
-  int *found = new int[nelements];
-  for (int ielem = 0; ielem < nelements; ielem++)
-    found[ielem] = 0;
+  // Loop over nelements blocks in the SNAP coefficient file
 
-  // Loop over elements in the SNAP coefficient file
-
-  for (int ielemfile = 0; ielemfile < nelemfile; ielemfile++) {
+  for (int ielem = 0; ielem < nelements; ielem++) {
 
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fpcoeff);
@@ -1673,33 +1653,12 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
     words[iword] = strtok(NULL,"' \t\n\r\f");
 
     char* elemtmp = words[0];
-    double radtmp = atof(words[1]);
-    double wjtmp = atof(words[2]);
+    int n = strlen(elemtmp) + 1;
+    elements[ielem] = new char[n];
+    strcpy(elements[ielem],elemtmp);
 
-    // skip if element name isn't in element list
-
-    int ielem;
-    for (ielem = 0; ielem < nelements; ielem++)
-      if (strcmp(elemtmp,elements[ielem]) == 0) break;
-    if (ielem == nelements) {
-      if (comm->me == 0)
-        for (int icoeff = 0; icoeff < ncoeffall; icoeff++)
-          ptr = fgets(line,MAXLINE,fpcoeff);
-      continue;
-    }
-
-    // skip if element already appeared
-
-    if (found[ielem]) {
-      if (comm->me == 0)
-        for (int icoeff = 0; icoeff < ncoeffall; icoeff++)
-          ptr = fgets(line,MAXLINE,fpcoeff);
-      continue;
-    }
-
-    found[ielem] = 1;
-    radelem[ielem] = radtmp;
-    wjelem[ielem] = wjtmp;
+    radelem[ielem] = atof(words[1]);
+    wjelem[ielem] = atof(words[2]);
 
 
     if (comm->me == 0) {
@@ -1821,7 +1780,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   if (rcutfacflag == 0 || twojmaxflag == 0)
     error->all(FLERR,"Incorrect SNAP parameter file");
 
-  delete[] found;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index d39cb0f8d4..1fa065755c 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -173,4 +173,8 @@ E: Incorrect format in SNAP parameter file
 
 Incorrect number of words per line in the parameter file.
 
+E: Did not find all elements in SNAP coefficient file.
+
+One or more elements listed in the pair_coeff command were not found in the coefficient file.
+
 */

From 00d719459f267c7756fb87b50a0b6507d88faf4e Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 4 Dec 2018 17:46:31 -0700
Subject: [PATCH 062/405] Fixed one error

---
 doc/src/pair_snap.txt | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index 16cf0313c5..a796cfdeba 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -100,8 +100,7 @@ by the following commands:
         zbl $\{zblcutinner\} $\{zblcutouter\} snap
         pair_coeff * * zbl 0.0
         pair_coeff 1 1 zbl $\{zblz\}
-        pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
-        ../potentials/Ta06A.snapparam Ta :pre
+        pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta :pre
 
 It is convenient to keep these commands in a separate file that can
 be inserted in any LAMMPS input script using the "include"_include.html

From afaaf442d3d4d3debc5bbcbf82971f696acf3fba Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 6 Dec 2018 21:32:10 -0700
Subject: [PATCH 063/405] bond/react doc tweaks 2

---
 doc/src/fix_bond_react.txt                  | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 1 +
 src/USER-MISC/fix_bond_react.cpp            | 4 ++--
 3 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 5d6349a426..8f71cd14ec 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -318,7 +318,7 @@ unwanted by-products. Therefore, bond/react provides the option to
 delete a user-specified set of atoms. These pre-reaction atoms are
 identified in the map file. A deleted atom must still be included in
 the post-reaction molecule template, in which it cannot be bonded to
-an undeleted atom. In addition to deleting unwanted reaction
+an atom that is not deleted. In addition to deleting unwanted reaction
 by-products, this feature can be used to remove specific topologies,
 such as small rings, that may be otherwise indistinguishable.
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index de60206304..aab1dc12f8 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -507,6 +507,7 @@ deepskyblue
 defgrad
 deformable
 del
+deleteIDs
 Dellago
 delocalization
 delocalized
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 50efca8d09..600bb6a540 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1653,13 +1653,13 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
     }
   }
 
-  // additionally, if a deleted atom is bonded to a undeleted atom, bad
+  // additionally, if a deleted atom is bonded to an atom that is not deleted, bad
   for (int i = 0; i < onemol->natoms; i++) {
     if (delete_atoms[i][myrxn] == 1) {
       int ii = reverse_equiv[i][1][myrxn] - 1;
       for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
         if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
-         error->one(FLERR,"A deleted atom cannot be bonded to an undeleted atom");
+         error->one(FLERR,"A deleted atom cannot remain bonded to an atom that is not deleted");
         }
       }
     }

From 8b5887bfb1513fc79489d28baaf04b4b6ed6baa0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:05:29 -0500
Subject: [PATCH 064/405] remove MEAM and REAX from lib folder

---
 lib/README                        |    4 -
 lib/meam/.depend                  |    9 -
 lib/meam/.gitignore               |    1 -
 lib/meam/Install.py               |    1 -
 lib/meam/Makefile.g95             |   57 -
 lib/meam/Makefile.gfortran        |   61 -
 lib/meam/Makefile.ifort           |   57 -
 lib/meam/Makefile.lammps.empty    |    5 -
 lib/meam/Makefile.lammps.gfortran |    5 -
 lib/meam/Makefile.lammps.glory    |    5 -
 lib/meam/Makefile.lammps.ifort    |    5 -
 lib/meam/Makefile.mpi             |   61 -
 lib/meam/Makefile.pgf90           |   57 -
 lib/meam/Makefile.serial          |    1 -
 lib/meam/Makefile.tbird           |   59 -
 lib/meam/README                   |   51 -
 lib/meam/fm_exp.c                 |  133 -
 lib/meam/meam_cleanup.F           |   26 -
 lib/meam/meam_data.F              |   87 -
 lib/meam/meam_dens_final.F        |  296 ---
 lib/meam/meam_dens_init.F         |  564 ----
 lib/meam/meam_force.F             |  608 -----
 lib/meam/meam_setup_done.F        | 1041 --------
 lib/meam/meam_setup_global.F      |  111 -
 lib/meam/meam_setup_param.F       |  204 --
 lib/reax/Install.py               |    1 -
 lib/reax/Makefile.g95             |   51 -
 lib/reax/Makefile.gfortran        |   51 -
 lib/reax/Makefile.ifort           |   51 -
 lib/reax/Makefile.lammps.empty    |    5 -
 lib/reax/Makefile.lammps.gfortran |    5 -
 lib/reax/Makefile.lammps.ifort    |    6 -
 lib/reax/Makefile.mpi             |   51 -
 lib/reax/Makefile.pgf90           |   51 -
 lib/reax/Makefile.redsky          |   51 -
 lib/reax/Makefile.serial          |    1 -
 lib/reax/Makefile.tbird           |   51 -
 lib/reax/README                   |   78 -
 lib/reax/cbka.blk                 |  116 -
 lib/reax/cbkabo.blk               |    4 -
 lib/reax/cbkatomcoord.blk         |    3 -
 lib/reax/cbkbo.blk                |    3 -
 lib/reax/cbkboncor.blk            |    5 -
 lib/reax/cbkbopi.blk              |    3 -
 lib/reax/cbkbopi2.blk             |    3 -
 lib/reax/cbkbosi.blk              |    4 -
 lib/reax/cbkc.blk                 |    5 -
 lib/reax/cbkch.blk                |    4 -
 lib/reax/cbkcha.blk               |    5 -
 lib/reax/cbkcharmol.blk           |    4 -
 lib/reax/cbkchb.blk               |    3 -
 lib/reax/cbkconst.blk             |    5 -
 lib/reax/cbkcovbon.blk            |    7 -
 lib/reax/cbkd.blk                 |    7 -
 lib/reax/cbkdbodc.blk             |    3 -
 lib/reax/cbkdbopi2ndc.blk         |    6 -
 lib/reax/cbkdbopidc.blk           |    5 -
 lib/reax/cbkdbopindc.blk          |    6 -
 lib/reax/cbkdcell.blk             |    5 -
 lib/reax/cbkdhdc.blk              |    5 -
 lib/reax/cbkdistan.blk            |    4 -
 lib/reax/cbkdrdc.blk              |    5 -
 lib/reax/cbkefield.blk            |    4 -
 lib/reax/cbkenergies.blk          |    7 -
 lib/reax/cbkeregime.blk           |    5 -
 lib/reax/cbkff.blk                |    9 -
 lib/reax/cbkfftorang.blk          |    8 -
 lib/reax/cbkh.blk                 |    5 -
 lib/reax/cbkhbond.blk             |    5 -
 lib/reax/cbkia.blk                |    6 -
 lib/reax/cbkidbo.blk              |    7 -
 lib/reax/cbkimove.blk             |    6 -
 lib/reax/cbkinit.blk              |    6 -
 lib/reax/cbklonpar.blk            |    5 -
 lib/reax/cbkmolec.blk             |    6 -
 lib/reax/cbknmolat.blk            |    6 -
 lib/reax/cbknonbon.blk            |    6 -
 lib/reax/cbknubon2.blk            |    5 -
 lib/reax/cbknvlbo.blk             |    4 -
 lib/reax/cbknvlown.blk            |    2 -
 lib/reax/cbkpairs.blk             |    4 -
 lib/reax/cbkpres.blk              |    4 -
 lib/reax/cbkqa.blk                |    5 -
 lib/reax/cbkrbo.blk               |    5 -
 lib/reax/cbkrestr.blk             |   12 -
 lib/reax/cbksrtbon1.blk           |   13 -
 lib/reax/cbksrthb.blk             |   10 -
 lib/reax/cbktorang.blk            |    5 -
 lib/reax/cbktorsion.blk           |    7 -
 lib/reax/cbktregime.blk           |    8 -
 lib/reax/cbkvalence.blk           |    5 -
 lib/reax/cbkvregime.blk           |    7 -
 lib/reax/cellcoord.blk            |    4 -
 lib/reax/control.blk              |   12 -
 lib/reax/opt.blk                  |   23 -
 lib/reax/reax_charges.F           |   85 -
 lib/reax/reax_connect.F           | 1547 -----------
 lib/reax/reax_defs.h              |   70 -
 lib/reax/reax_inout.F             | 3870 ----------------------------
 lib/reax/reax_lammps.F            |  392 ---
 lib/reax/reax_poten.F             | 3985 -----------------------------
 lib/reax/reax_reac.F              |  312 ---
 lib/reax/small.blk                |    5 -
 lib/reax/valang.blk               |    9 -
 104 files changed, 14683 deletions(-)
 delete mode 100644 lib/meam/.depend
 delete mode 100644 lib/meam/.gitignore
 delete mode 120000 lib/meam/Install.py
 delete mode 100644 lib/meam/Makefile.g95
 delete mode 100644 lib/meam/Makefile.gfortran
 delete mode 100644 lib/meam/Makefile.ifort
 delete mode 100644 lib/meam/Makefile.lammps.empty
 delete mode 100644 lib/meam/Makefile.lammps.gfortran
 delete mode 100644 lib/meam/Makefile.lammps.glory
 delete mode 100644 lib/meam/Makefile.lammps.ifort
 delete mode 100644 lib/meam/Makefile.mpi
 delete mode 100644 lib/meam/Makefile.pgf90
 delete mode 120000 lib/meam/Makefile.serial
 delete mode 100644 lib/meam/Makefile.tbird
 delete mode 100644 lib/meam/README
 delete mode 100644 lib/meam/fm_exp.c
 delete mode 100644 lib/meam/meam_cleanup.F
 delete mode 100644 lib/meam/meam_data.F
 delete mode 100644 lib/meam/meam_dens_final.F
 delete mode 100644 lib/meam/meam_dens_init.F
 delete mode 100644 lib/meam/meam_force.F
 delete mode 100644 lib/meam/meam_setup_done.F
 delete mode 100644 lib/meam/meam_setup_global.F
 delete mode 100644 lib/meam/meam_setup_param.F
 delete mode 120000 lib/reax/Install.py
 delete mode 100644 lib/reax/Makefile.g95
 delete mode 100644 lib/reax/Makefile.gfortran
 delete mode 100644 lib/reax/Makefile.ifort
 delete mode 100644 lib/reax/Makefile.lammps.empty
 delete mode 100644 lib/reax/Makefile.lammps.gfortran
 delete mode 100644 lib/reax/Makefile.lammps.ifort
 delete mode 100644 lib/reax/Makefile.mpi
 delete mode 100644 lib/reax/Makefile.pgf90
 delete mode 100644 lib/reax/Makefile.redsky
 delete mode 120000 lib/reax/Makefile.serial
 delete mode 100644 lib/reax/Makefile.tbird
 delete mode 100644 lib/reax/README
 delete mode 100644 lib/reax/cbka.blk
 delete mode 100644 lib/reax/cbkabo.blk
 delete mode 100644 lib/reax/cbkatomcoord.blk
 delete mode 100644 lib/reax/cbkbo.blk
 delete mode 100644 lib/reax/cbkboncor.blk
 delete mode 100644 lib/reax/cbkbopi.blk
 delete mode 100644 lib/reax/cbkbopi2.blk
 delete mode 100644 lib/reax/cbkbosi.blk
 delete mode 100644 lib/reax/cbkc.blk
 delete mode 100644 lib/reax/cbkch.blk
 delete mode 100644 lib/reax/cbkcha.blk
 delete mode 100644 lib/reax/cbkcharmol.blk
 delete mode 100644 lib/reax/cbkchb.blk
 delete mode 100644 lib/reax/cbkconst.blk
 delete mode 100644 lib/reax/cbkcovbon.blk
 delete mode 100644 lib/reax/cbkd.blk
 delete mode 100644 lib/reax/cbkdbodc.blk
 delete mode 100644 lib/reax/cbkdbopi2ndc.blk
 delete mode 100644 lib/reax/cbkdbopidc.blk
 delete mode 100644 lib/reax/cbkdbopindc.blk
 delete mode 100644 lib/reax/cbkdcell.blk
 delete mode 100644 lib/reax/cbkdhdc.blk
 delete mode 100644 lib/reax/cbkdistan.blk
 delete mode 100644 lib/reax/cbkdrdc.blk
 delete mode 100644 lib/reax/cbkefield.blk
 delete mode 100644 lib/reax/cbkenergies.blk
 delete mode 100644 lib/reax/cbkeregime.blk
 delete mode 100644 lib/reax/cbkff.blk
 delete mode 100644 lib/reax/cbkfftorang.blk
 delete mode 100644 lib/reax/cbkh.blk
 delete mode 100644 lib/reax/cbkhbond.blk
 delete mode 100644 lib/reax/cbkia.blk
 delete mode 100644 lib/reax/cbkidbo.blk
 delete mode 100644 lib/reax/cbkimove.blk
 delete mode 100644 lib/reax/cbkinit.blk
 delete mode 100644 lib/reax/cbklonpar.blk
 delete mode 100644 lib/reax/cbkmolec.blk
 delete mode 100644 lib/reax/cbknmolat.blk
 delete mode 100644 lib/reax/cbknonbon.blk
 delete mode 100644 lib/reax/cbknubon2.blk
 delete mode 100644 lib/reax/cbknvlbo.blk
 delete mode 100644 lib/reax/cbknvlown.blk
 delete mode 100644 lib/reax/cbkpairs.blk
 delete mode 100644 lib/reax/cbkpres.blk
 delete mode 100644 lib/reax/cbkqa.blk
 delete mode 100644 lib/reax/cbkrbo.blk
 delete mode 100644 lib/reax/cbkrestr.blk
 delete mode 100644 lib/reax/cbksrtbon1.blk
 delete mode 100644 lib/reax/cbksrthb.blk
 delete mode 100644 lib/reax/cbktorang.blk
 delete mode 100644 lib/reax/cbktorsion.blk
 delete mode 100644 lib/reax/cbktregime.blk
 delete mode 100644 lib/reax/cbkvalence.blk
 delete mode 100644 lib/reax/cbkvregime.blk
 delete mode 100644 lib/reax/cellcoord.blk
 delete mode 100644 lib/reax/control.blk
 delete mode 100644 lib/reax/opt.blk
 delete mode 100644 lib/reax/reax_charges.F
 delete mode 100644 lib/reax/reax_connect.F
 delete mode 100644 lib/reax/reax_defs.h
 delete mode 100644 lib/reax/reax_inout.F
 delete mode 100644 lib/reax/reax_lammps.F
 delete mode 100644 lib/reax/reax_poten.F
 delete mode 100644 lib/reax/reax_reac.F
 delete mode 100644 lib/reax/small.blk
 delete mode 100644 lib/reax/valang.blk

diff --git a/lib/README b/lib/README
index 12c27b2a39..d89490e202 100644
--- a/lib/README
+++ b/lib/README
@@ -33,8 +33,6 @@ kokkos        Kokkos package for GPU and many-core acceleration
                 from Kokkos development team (Sandia)
 linalg        set of BLAS and LAPACK routines needed by USER-ATC package
 	        from Axel Kohlmeyer (Temple U)
-meam	      modified embedded atom method (MEAM) potential, MEAM package
-                from Greg Wagner (Sandia)
 message       client/server communication library via MPI, sockets, files
 	        from Steve Plimpton (Sandia)
 molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
@@ -51,8 +49,6 @@ qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
 quip          interface to QUIP/libAtoms framework, USER-QUIP package
                 from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
-reax          ReaxFF potential, REAX package
-	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
 smd           hooks to Eigen library, used by USER-SMD package
                 from Georg Ganzenmueller (Ernst Mach Institute, Germany)
 voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
diff --git a/lib/meam/.depend b/lib/meam/.depend
deleted file mode 100644
index 0945fba47a..0000000000
--- a/lib/meam/.depend
+++ /dev/null
@@ -1,9 +0,0 @@
-# dependencies. needed for parallel make
-$(DIR)meam_data.o: meam_data.F
-$(DIR)meam_cleanup.o: meam_cleanup.F $(DIR)meam_data.o
-$(DIR)meam_dens_final.o: meam_dens_final.F $(DIR)meam_data.o
-$(DIR)meam_dens_init.o: meam_dens_init.F $(DIR)meam_data.o
-$(DIR)meam_force.o: meam_force.F $(DIR)meam_data.o
-$(DIR)meam_setup_done.o: meam_setup_done.F $(DIR)meam_data.o
-$(DIR)meam_setup_global.o: meam_setup_global.F $(DIR)meam_data.o
-$(DIR)meam_setup_param.o: meam_setup_param.F $(DIR)meam_data.o
diff --git a/lib/meam/.gitignore b/lib/meam/.gitignore
deleted file mode 100644
index 63a7748cf4..0000000000
--- a/lib/meam/.gitignore
+++ /dev/null
@@ -1 +0,0 @@
-*.mod
diff --git a/lib/meam/Install.py b/lib/meam/Install.py
deleted file mode 120000
index ffe709d44c..0000000000
--- a/lib/meam/Install.py
+++ /dev/null
@@ -1 +0,0 @@
-../Install.py
\ No newline at end of file
diff --git a/lib/meam/Makefile.g95 b/lib/meam/Makefile.g95
deleted file mode 100644
index 91371441bd..0000000000
--- a/lib/meam/Makefile.g95
+++ /dev/null
@@ -1,57 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.gfortran
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           g95
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.gfortran b/lib/meam/Makefile.gfortran
deleted file mode 100644
index 509e4cebc3..0000000000
--- a/lib/meam/Makefile.gfortran
+++ /dev/null
@@ -1,61 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.gfortran
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           gfortran
-CC  =		gcc
-F90FLAGS =      -O3 -fPIC -ffast-math -ftree-vectorize -fexpensive-optimizations -fno-second-underscore -g
-#F90FLAGS =      -O 
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-LINK =         	g++
-LINKFLAGS =	-O
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.ifort b/lib/meam/Makefile.ifort
deleted file mode 100644
index cd3bca9882..0000000000
--- a/lib/meam/Makefile.ifort
+++ /dev/null
@@ -1,57 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.ifort
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           ifort
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.lammps.empty b/lib/meam/Makefile.lammps.empty
deleted file mode 100644
index 10394b68ad..0000000000
--- a/lib/meam/Makefile.lammps.empty
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-meam_SYSINC =
-meam_SYSLIB = 
-meam_SYSPATH =
diff --git a/lib/meam/Makefile.lammps.gfortran b/lib/meam/Makefile.lammps.gfortran
deleted file mode 100644
index fa62c997dc..0000000000
--- a/lib/meam/Makefile.lammps.gfortran
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-meam_SYSINC =
-meam_SYSLIB = -lgfortran
-meam_SYSPATH =
diff --git a/lib/meam/Makefile.lammps.glory b/lib/meam/Makefile.lammps.glory
deleted file mode 100644
index 153e699b72..0000000000
--- a/lib/meam/Makefile.lammps.glory
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-meam_SYSINC =
-meam_SYSLIB = -lifcore -lsvml -lompstub -limf
-meam_SYSPATH = -L/opt/intel-11.1.046/lib/intel64
diff --git a/lib/meam/Makefile.lammps.ifort b/lib/meam/Makefile.lammps.ifort
deleted file mode 100644
index bd4d98f929..0000000000
--- a/lib/meam/Makefile.lammps.ifort
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-meam_SYSINC =
-meam_SYSLIB = -lifcore -lsvml -lompstub -limf
-meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
diff --git a/lib/meam/Makefile.mpi b/lib/meam/Makefile.mpi
deleted file mode 100644
index fd3dbde555..0000000000
--- a/lib/meam/Makefile.mpi
+++ /dev/null
@@ -1,61 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.empty
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           mpifort
-CC  =		mpicc
-F90FLAGS =      -O3 -fPIC
-#F90FLAGS =      -O 
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-LINK =         	mpicxx
-LINKFLAGS =	-O
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.pgf90 b/lib/meam/Makefile.pgf90
deleted file mode 100644
index 32ce909f48..0000000000
--- a/lib/meam/Makefile.pgf90
+++ /dev/null
@@ -1,57 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.pgf90
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           pgf90
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.serial b/lib/meam/Makefile.serial
deleted file mode 120000
index c52fbcb986..0000000000
--- a/lib/meam/Makefile.serial
+++ /dev/null
@@ -1 +0,0 @@
-Makefile.gfortran
\ No newline at end of file
diff --git a/lib/meam/Makefile.tbird b/lib/meam/Makefile.tbird
deleted file mode 100644
index 7253d8305b..0000000000
--- a/lib/meam/Makefile.tbird
+++ /dev/null
@@ -1,59 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.glory
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-LIB = libmeam.a
-OBJ =   $(SRC:.F=.o) fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           mpif90
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-LINK =         	g++
-LINKFLAGS =	-O
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F
-	$(F90) $(F90FLAGS) -c $<
-
-%.o:%.c
-	$(CC) $(F90FLAGS) -c $<
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.mod *~ $(LIB)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/README b/lib/meam/README
deleted file mode 100644
index b3111c1317..0000000000
--- a/lib/meam/README
+++ /dev/null
@@ -1,51 +0,0 @@
-MEAM (modified embedded atom method) library
-
-Greg Wagner, Sandia National Labs
-gjwagne at sandia.gov
-Jan 2007
-
-This library is in implementation of the MEAM potential, specifically
-designed to work with LAMMPS.
-
--------------------------------------------------
-
-This directory has source files to build a library that LAMMPS
-links against when using the MEAM package.
-
-This library must be built with a F90 compiler, before LAMMPS is
-built, so LAMMPS can link against it.
-
-You can type "make lib-meam" from the src directory to see help on how
-to build this library via make commands, or you can do the same thing
-by typing "python Install.py" from within this directory, or you can
-do it manually by following the instructions below.
-
-Build the library using one of the provided Makefile.* files or create
-your own, specific to your compiler and system.  For example:
-
-make -f Makefile.gfortran
-
-When you are done building this library, two files should
-exist in this directory:
-
-libmeam.a		the library LAMMPS will link against
-Makefile.lammps		settings the LAMMPS Makefile will import
-
-Makefile.lammps is created by the make command, by copying one of the
-Makefile.lammps.* files.  See the EXTRAMAKE setting at the top of the
-Makefile.* files.
-
-IMPORTANT: You must examine the final Makefile.lammps to insure it is
-correct for your system, else the LAMMPS build will likely fail.
-
-Makefile.lammps has settings for 3 variables:
-
-user-meam_SYSINC = leave blank for this package
-user-meam_SYSLIB = auxiliary F90 libs needed to link a F90 lib with
-                  a C++ program (LAMMPS) via a C++ compiler
-user-meam_SYSPATH = path(s) to where those libraries are
-
-Because you have a F90 compiler on your system, you should have these
-libraries.  But you will have to figure out which ones are needed and
-where they are.  Examples of common configurations are in the
-Makefile.lammps.* files.
diff --git a/lib/meam/fm_exp.c b/lib/meam/fm_exp.c
deleted file mode 100644
index 26d23b2e24..0000000000
--- a/lib/meam/fm_exp.c
+++ /dev/null
@@ -1,133 +0,0 @@
-/*
-   Copyright (c) 2012,2013   Axel Kohlmeyer <akohlmey@gmail.com>
-   All rights reserved.
-
-   Redistribution and use in source and binary forms, with or without
-   modification, are permitted provided that the following conditions
-   are met:
-
-   * Redistributions of source code must retain the above copyright
-     notice, this list of conditions and the following disclaimer.
-   * Redistributions in binary form must reproduce the above copyright
-     notice, this list of conditions and the following disclaimer in the
-     documentation and/or other materials provided with the distribution.
-   * Neither the name of the <organization> nor the
-     names of its contributors may be used to endorse or promote products
-     derived from this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
-ARE DISCLAIMED. IN NO EVENT SHALL <COPYRIGHT HOLDER> BE LIABLE FOR ANY
-DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
-(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
-ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF
-THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-*/
-
-/* faster versions of 2**x, e**x, and 10**x in single and double precision.
- *
- * Based on the Cephes math library 2.8
- */
-
-#include <math.h>
-#include <stdint.h>
-
-/* internal definitions for the fastermath library */
-
-/* IEEE 754 double precision floating point data manipulation */
-typedef union
-{
-    double   f;
-    uint64_t u;
-    struct {int32_t  i0,i1;};
-}  udi_t;
-#define FM_DOUBLE_BIAS 1023
-#define FM_DOUBLE_EMASK 2146435072
-#define FM_DOUBLE_MBITS 20
-#define FM_DOUBLE_MMASK 1048575
-#define FM_DOUBLE_EZERO 1072693248
-
-/* generate 2**num in floating point by bitshifting */
-#define FM_DOUBLE_INIT_EXP(var,num)                 \
-    var.i0 = 0;                                     \
-    var.i1 = (((int) num) + FM_DOUBLE_BIAS) << 20
-
-/* double precision constants */
-#define FM_DOUBLE_LOG2OFE  1.4426950408889634074
-#define FM_DOUBLE_LOGEOF2  6.9314718055994530942e-1
-#define FM_DOUBLE_LOG2OF10 3.32192809488736234789
-#define FM_DOUBLE_LOG10OF2 3.0102999566398119521e-1
-#define FM_DOUBLE_LOG10OFE 4.3429448190325182765e-1
-#define FM_DOUBLE_SQRT2    1.41421356237309504880
-#define FM_DOUBLE_SQRTH    0.70710678118654752440
-
-/* optimizer friendly implementation of exp2(x).
- *
- * strategy:
- *
- * split argument into an integer part and a fraction:
- * ipart = floor(x+0.5);
- * fpart = x - ipart;
- *
- * compute exp2(ipart) from setting the ieee754 exponent
- * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
- *
- * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
- */
-
-static const double fm_exp2_q[] = {
-/*  1.00000000000000000000e0, */
-    2.33184211722314911771e2,
-    4.36821166879210612817e3
-};
-static const double fm_exp2_p[] = {
-    2.30933477057345225087e-2,
-    2.02020656693165307700e1,
-    1.51390680115615096133e3
-};
-
-static double fm_exp2(double x)
-{
-    double   ipart, fpart, px, qx;
-    udi_t    epart;
-
-    ipart = floor(x+0.5);
-    fpart = x - ipart;
-    FM_DOUBLE_INIT_EXP(epart,ipart);
-
-    x = fpart*fpart;
-
-    px =        fm_exp2_p[0];
-    px = px*x + fm_exp2_p[1];
-    qx =    x + fm_exp2_q[0];
-    px = px*x + fm_exp2_p[2];
-    qx = qx*x + fm_exp2_q[1];
-
-    px = px * fpart;
-
-    x = 1.0 + 2.0*(px/(qx-px));
-    return epart.f*x;
-}
-
-double fm_exp_(double *x)
-{
-#if defined(__BYTE_ORDER__)
-#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
-    return fm_exp2(FM_DOUBLE_LOG2OFE * (*x));
-#endif
-#endif
-    return exp(*x);
-}
-
-/*
- * Local Variables:
- * mode: c
- * compile-command: "make -C .."
- * c-basic-offset: 4
- * fill-column: 76
- * indent-tabs-mode: nil
- * End:
- */
diff --git a/lib/meam/meam_cleanup.F b/lib/meam/meam_cleanup.F
deleted file mode 100644
index dce0c6469e..0000000000
--- a/lib/meam/meam_cleanup.F
+++ /dev/null
@@ -1,26 +0,0 @@
-c Declaration in pair_meam.h:
-c
-c void meam_cleanup()
-c
-c Call from PairMEAM destructor
-c
-c meam_cleanup()
-c
-
-      subroutine meam_cleanup
-      use meam_data
-      implicit none
-
-      integer dealloc_error
-
-      deallocate(phir,STAT=dealloc_error)
-      deallocate(phirar,STAT=dealloc_error)
-      deallocate(phirar1,STAT=dealloc_error)
-      deallocate(phirar2,STAT=dealloc_error)
-      deallocate(phirar3,STAT=dealloc_error)
-      deallocate(phirar4,STAT=dealloc_error)
-      deallocate(phirar5,STAT=dealloc_error)
-      deallocate(phirar6,STAT=dealloc_error)
-
-      return
-      end
diff --git a/lib/meam/meam_data.F b/lib/meam/meam_data.F
deleted file mode 100644
index 719963bd59..0000000000
--- a/lib/meam/meam_data.F
+++ /dev/null
@@ -1,87 +0,0 @@
-
-      module meam_data
-
-      integer, parameter :: maxelt = 5
-      real*8 , external :: fm_exp
-
-c cutforce = force cutoff
-c cutforcesq = force cutoff squared
-
-      real*8 cutforce,cutforcesq
-
-c Ec_meam = cohesive energy
-c re_meam = nearest-neighbor distance
-c Omega_meam = atomic volume
-c B_meam = bulk modulus
-c Z_meam = number of first neighbors for reference structure
-c ielt_meam = atomic number of element
-c A_meam = adjustable parameter
-c alpha_meam = sqrt(9*Omega*B/Ec)
-c rho0_meam = density scaling parameter
-c delta_meam = heat of formation for alloys
-c beta[0-3]_meam = electron density constants
-c t[0-3]_meam = coefficients on densities in Gamma computation
-c rho_ref_meam = background density for reference structure
-c ibar_meam(i) = selection parameter for Gamma function for elt i,
-c lattce_meam(i,j) = lattce configuration for elt i or alloy (i,j)
-c neltypes = maximum number of element type defined
-c eltind = index number of pair (similar to Voigt notation; ij = ji)
-c phir = pair potential function array
-c phirar[1-6] = spline coeffs
-c attrac_meam = attraction parameter in Rose energy
-c repuls_meam = repulsion parameter in Rose energy
-c nn2_meam = 1 if second nearest neighbors are to be computed, else 0
-c zbl_meam = 1 if zbl potential for small r to be use, else 0
-c emb_lin_neg = 1 if linear embedding function for rhob to be used, else 0
-c bkgd_dyn = 1 if reference densities follows Dynamo, else 0
-c Cmin_meam, Cmax_meam = min and max values in screening cutoff
-c rc_meam = cutoff distance for meam
-c delr_meam = cutoff region for meam
-c ebound_meam = factor giving maximum boundary of sceen fcn ellipse
-c augt1 = flag for whether t1 coefficient should be augmented
-c ialloy = flag for newer alloy formulation (as in dynamo code)
-c mix_ref_t = flag to recover "old" way of computing t in reference config
-c erose_form = selection parameter for form of E_rose function
-c gsmooth_factor = factor determining length of G smoothing region
-c vind[23]D = Voight notation index maps for 2 and 3D
-c v2D,v3D = array of factors to apply for Voight notation
-
-c nr,dr = pair function discretization parameters
-c nrar,rdrar = spline coeff array parameters
-
-      real*8 Ec_meam(maxelt,maxelt),re_meam(maxelt,maxelt)
-      real*8 Omega_meam(maxelt),Z_meam(maxelt)
-      real*8 A_meam(maxelt),alpha_meam(maxelt,maxelt),rho0_meam(maxelt)
-      real*8 delta_meam(maxelt,maxelt)
-      real*8 beta0_meam(maxelt),beta1_meam(maxelt)
-      real*8 beta2_meam(maxelt),beta3_meam(maxelt)
-      real*8 t0_meam(maxelt),t1_meam(maxelt)
-      real*8 t2_meam(maxelt),t3_meam(maxelt)
-      real*8 rho_ref_meam(maxelt)
-      integer ibar_meam(maxelt),ielt_meam(maxelt)
-      character*3 lattce_meam(maxelt,maxelt)
-      integer nn2_meam(maxelt,maxelt)
-      integer zbl_meam(maxelt,maxelt)
-      integer eltind(maxelt,maxelt)
-      integer neltypes
-
-      real*8, allocatable :: phir(:,:)
-
-      real*8, allocatable :: phirar(:,:),phirar1(:,:),phirar2(:,:),
-     $     phirar3(:,:),phirar4(:,:),phirar5(:,:),phirar6(:,:)
-
-      real*8 attrac_meam(maxelt,maxelt),repuls_meam(maxelt,maxelt)
-
-      real*8 Cmin_meam(maxelt,maxelt,maxelt)
-      real*8 Cmax_meam(maxelt,maxelt,maxelt)
-      real*8 rc_meam,delr_meam,ebound_meam(maxelt,maxelt)
-      integer augt1, ialloy, mix_ref_t, erose_form
-      integer emb_lin_neg, bkgd_dyn
-      real*8  gsmooth_factor
-      integer vind2D(3,3),vind3D(3,3,3)
-      integer v2D(6),v3D(10)
-
-      integer nr,nrar
-      real*8 dr,rdrar
-
-      end module
diff --git a/lib/meam/meam_dens_final.F b/lib/meam/meam_dens_final.F
deleted file mode 100644
index 098b00f296..0000000000
--- a/lib/meam/meam_dens_final.F
+++ /dev/null
@@ -1,296 +0,0 @@
-c Extern "C" declaration has the form:
-c
-c  void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,
-c                int *, int *, int *,
-c		 double *, double *, double *, double *, double *, double *,
-c		 double *, double *, double *, double *, double *, double *,
-c		 double *, double *, double *, double *, double *, int *);
-c
-c Call from pair_meam.cpp has the form:
-c
-c  meam_dens_final_(&nlocal,&nmax,&eflag_either,&eflag_global,&eflag_atom,
-c            &eng_vdwl,eatom,ntype,type,fmap,
-c	     &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],
-c	     &arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],gamma,dgamma1,
-c	     dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag);
-c
-
-      subroutine meam_dens_final(nlocal, nmax,
-     $     eflag_either, eflag_global, eflag_atom, eng_vdwl, eatom,
-     $     ntype, type, fmap,
-     $     Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave,
-     $     Gamma, dGamma1, dGamma2, dGamma3,
-     $     rho, rho0, rho1, rho2, rho3, fp, errorflag)
-
-      use meam_data
-      implicit none
-
-      integer nlocal, nmax, eflag_either, eflag_global, eflag_atom
-      integer ntype, type, fmap
-      real*8 eng_vdwl, eatom, Arho1, Arho2
-      real*8 Arho2b, Arho3, Arho3b
-      real*8 t_ave, tsq_ave
-      real*8 Gamma, dGamma1, dGamma2, dGamma3
-      real*8 rho, rho0, rho1, rho2, rho3
-      real*8 fp
-      integer errorflag
-
-      dimension eatom(nmax)
-      dimension type(nmax), fmap(ntype)
-      dimension Arho1(3,nmax), Arho2(6,nmax), Arho2b(nmax)
-      dimension Arho3(10,nmax), Arho3b(3,nmax), t_ave(3,nmax)
-      dimension tsq_ave(3,nmax)
-      dimension Gamma(nmax), dGamma1(nmax), dGamma2(nmax)
-      dimension dGamma3(nmax), rho(nmax), rho0(nmax)
-      dimension rho1(nmax), rho2(nmax), rho3(nmax)
-      dimension fp(nmax)
-
-      integer i, elti
-      integer m
-      real*8  rhob, G, dG, Gbar, dGbar, gam, shp(3), shpi(3), Z
-      real*8  B, denom, rho_bkgd
-
-c     Complete the calculation of density
-
-      do i = 1,nlocal
-
-        elti = fmap(type(i))
-        if (elti.gt.0) then
-          rho1(i) = 0.d0
-          rho2(i) = -1.d0/3.d0*Arho2b(i)*Arho2b(i)
-          rho3(i) = 0.d0
-          do m = 1,3
-            rho1(i) = rho1(i) + Arho1(m,i)*Arho1(m,i)
-            rho3(i) = rho3(i) - 3.d0/5.d0*Arho3b(m,i)*Arho3b(m,i)
-          enddo
-          do m = 1,6
-            rho2(i) = rho2(i) + v2D(m)*Arho2(m,i)*Arho2(m,i)
-          enddo
-          do m = 1,10
-            rho3(i) = rho3(i) + v3D(m)*Arho3(m,i)*Arho3(m,i)
-          enddo
-
-          if( rho0(i) .gt. 0.0 ) then
-            if (ialloy.eq.1) then
-              if (tsq_ave(1,i) .ne. 0.0d0) then
-                t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i)
-              else
-                t_ave(1,i) = 0.0d0
-              endif
-              if (tsq_ave(2,i) .ne. 0.0d0) then
-                t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i)
-              else
-                t_ave(2,i) = 0.0d0
-              endif
-              if (tsq_ave(3,i) .ne. 0.0d0) then
-                t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i)
-              else
-                t_ave(3,i) = 0.0d0
-              endif
-            else if (ialloy.eq.2) then
-              t_ave(1,i) = t1_meam(elti)
-              t_ave(2,i) = t2_meam(elti)
-              t_ave(3,i) = t3_meam(elti)
-            else
-              t_ave(1,i) = t_ave(1,i)/rho0(i)
-              t_ave(2,i) = t_ave(2,i)/rho0(i)
-              t_ave(3,i) = t_ave(3,i)/rho0(i)
-            endif
-          endif
-
-          Gamma(i) = t_ave(1,i)*rho1(i)
-     $         + t_ave(2,i)*rho2(i) + t_ave(3,i)*rho3(i)
-
-          if( rho0(i) .gt. 0.0 ) then
-            Gamma(i) = Gamma(i)/(rho0(i)*rho0(i))
-          end if
-
-          Z = Z_meam(elti)
-
-          call G_gam(Gamma(i),ibar_meam(elti),
-     $         gsmooth_factor,G,errorflag)
-          if (errorflag.ne.0) return
-          call get_shpfcn(shp,lattce_meam(elti,elti))
-          if (ibar_meam(elti).le.0) then
-            Gbar = 1.d0
-            dGbar = 0.d0
-          else
-            if (mix_ref_t.eq.1) then
-              gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
-     $             +t_ave(3,i)*shp(3))/(Z*Z)
-            else
-              gam = (t1_meam(elti)*shp(1)+t2_meam(elti)*shp(2)
-     $             +t3_meam(elti)*shp(3))/(Z*Z)
-            endif
-            call G_gam(gam,ibar_meam(elti),gsmooth_factor,
-     $           Gbar,errorflag)
-          endif
-          rho(i) = rho0(i) * G
-
-          if (mix_ref_t.eq.1) then
-            if (ibar_meam(elti).le.0) then
-              Gbar = 1.d0
-              dGbar = 0.d0
-            else
-              gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
-     $             +t_ave(3,i)*shp(3))/(Z*Z)
-              call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
-     $             Gbar,dGbar)
-            endif
-            rho_bkgd = rho0_meam(elti)*Z*Gbar
-          else
-            if (bkgd_dyn.eq.1) then
-              rho_bkgd = rho0_meam(elti)*Z
-            else
-              rho_bkgd = rho_ref_meam(elti)
-            endif
-          endif
-          rhob = rho(i)/rho_bkgd
-          denom = 1.d0/rho_bkgd
-
-          call dG_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,dG)
-
-          dGamma1(i) = (G - 2*dG*Gamma(i))*denom
-
-          if( rho0(i) .ne. 0.d0 ) then
-            dGamma2(i) = (dG/rho0(i))*denom
-          else
-            dGamma2(i) = 0.d0
-          end if
-
-c     dGamma3 is nonzero only if we are using the "mixed" rule for
-c     computing t in the reference system (which is not correct, but
-c     included for backward compatibility
-          if (mix_ref_t.eq.1) then
-            dGamma3(i) = rho0(i)*G*dGbar/(Gbar*Z*Z)*denom
-          else
-            dGamma3(i) = 0.0
-          endif
-
-          B = A_meam(elti)*Ec_meam(elti,elti)
-
-          if( rhob .ne. 0.d0 ) then
-            if (emb_lin_neg.eq.1 .and. rhob.le.0) then
-              fp(i) = -B
-            else
-              fp(i) = B*(log(rhob)+1.d0)
-            endif
-            if (eflag_either.ne.0) then
-              if (eflag_global.ne.0) then
-                if (emb_lin_neg.eq.1 .and. rhob.le.0) then
-                  eng_vdwl = eng_vdwl - B*rhob
-                else
-                  eng_vdwl = eng_vdwl + B*rhob*log(rhob)
-                endif
-              endif
-              if (eflag_atom.ne.0) then
-                if (emb_lin_neg.eq.1 .and. rhob.le.0) then
-                  eatom(i) = eatom(i) - B*rhob
-                else
-                  eatom(i) = eatom(i) + B*rhob*log(rhob)
-                endif
-              endif
-            endif
-          else
-            if (emb_lin_neg.eq.1) then
-              fp(i) = -B
-            else
-              fp(i) = B
-            endif
-          endif
-        endif
-      enddo
-
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine G_gam(Gamma,ibar,gsmooth_factor,G,errorflag)
-c     Compute G(Gamma) based on selection flag ibar:
-c   0 => G = sqrt(1+Gamma)
-c   1 => G = exp(Gamma/2)
-c   2 => not implemented
-c   3 => G = 2/(1+exp(-Gamma))
-c   4 => G = sqrt(1+Gamma)
-c  -5 => G = +-sqrt(abs(1+Gamma))
-      use meam_data , only: fm_exp
-      implicit none
-      real*8 Gamma,G
-      real*8 gsmooth_factor, gsmooth_switchpoint
-      integer ibar, errorflag
-      if (ibar.eq.0.or.ibar.eq.4) then
-        gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor+1)
-        if (Gamma.lt.gsmooth_switchpoint) then
-c         e.g. gsmooth_factor is 99, then:
-c         gsmooth_switchpoint = -0.99
-c         G = 0.01*(-0.99/Gamma)**99
-          G = 1/(gsmooth_factor+1)
-     $         *(gsmooth_switchpoint/Gamma)**gsmooth_factor
-          G = sqrt(G)
-        else
-          G = sqrt(1.d0+Gamma)
-        endif
-      else if (ibar.eq.1) then
-        G = fm_exp(Gamma/2.d0)
-      else if (ibar.eq.3) then
-        G = 2.d0/(1.d0+exp(-Gamma))
-      else if (ibar.eq.-5) then
-        if ((1.d0+Gamma).ge.0) then
-           G = sqrt(1.d0+Gamma)
-        else
-           G = -sqrt(-1.d0-Gamma)
-        endif
-      else
-         errorflag = 1
-      endif
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine dG_gam(Gamma,ibar,gsmooth_factor,G,dG)
-c Compute G(Gamma) and dG(gamma) based on selection flag ibar:
-c   0 => G = sqrt(1+Gamma)
-c   1 => G = fm_exp(Gamma/2)
-c   2 => not implemented
-c   3 => G = 2/(1+fm_exp(-Gamma))
-c   4 => G = sqrt(1+Gamma)
-c  -5 => G = +-sqrt(abs(1+Gamma))
-      use meam_data , only: fm_exp
-      real*8 Gamma,G,dG
-      real*8 gsmooth_factor, gsmooth_switchpoint
-      integer ibar
-      if (ibar.eq.0.or.ibar.eq.4) then
-        gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor+1)
-        if (Gamma.lt.gsmooth_switchpoint) then
-c         e.g. gsmooth_factor is 99, then:
-c         gsmooth_switchpoint = -0.99
-c         G = 0.01*(-0.99/Gamma)**99
-          G = 1/(gsmooth_factor+1)
-     $         *(gsmooth_switchpoint/Gamma)**gsmooth_factor
-          G = sqrt(G)
-          dG = -gsmooth_factor*G/(2.0*Gamma)
-        else
-          G = sqrt(1.d0+Gamma)
-          dG = 1.d0/(2.d0*G)
-        endif
-      else if (ibar.eq.1) then
-        G = fm_exp(Gamma/2.d0)
-        dG = G/2.d0
-      else if (ibar.eq.3) then
-        G = 2.d0/(1.d0+fm_exp(-Gamma))
-        dG = G*(2.d0-G)/2
-      else if (ibar.eq.-5) then
-        if ((1.d0+Gamma).ge.0) then
-           G = sqrt(1.d0+Gamma)
-           dG = 1.d0/(2.d0*G)
-        else
-           G = -sqrt(-1.d0-Gamma)
-           dG = -1.d0/(2.d0*G)
-        endif
-      endif
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
diff --git a/lib/meam/meam_dens_init.F b/lib/meam/meam_dens_init.F
deleted file mode 100644
index 2ca2558135..0000000000
--- a/lib/meam/meam_dens_init.F
+++ /dev/null
@@ -1,564 +0,0 @@
-c     Extern "C" declaration has the form:
-c
-c  void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *, double *,
-c		 int *, int *, int *, int *,
-c		 double *, double *, double *, double *, double *, double *,
-c		 double *, double *, double *, double *, double *, int *);
-c
-c
-c     Call from pair_meam.cpp has the form:
-c
-c    meam_dens_init_(&i,&nmax,ntype,type,fmap,&x[0][0],
-c	       &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i],
-c	       &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
-c	       rho0,&arho1[0][0],&arho2[0][0],arho2b,
-c	       &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],&errorflag);
-c
-
-      subroutine meam_dens_init(i, nmax,
-     $     ntype, type, fmap, x,
-     $     numneigh, firstneigh,
-     $     numneigh_full, firstneigh_full,
-     $     scrfcn, dscrfcn, fcpair, rho0, arho1, arho2, arho2b,
-     $     arho3, arho3b, t_ave, tsq_ave, errorflag)
-
-      use meam_data
-      implicit none
-
-      integer i, nmax, ntype, type, fmap
-      real*8  x
-      integer numneigh, firstneigh, numneigh_full, firstneigh_full
-      real*8 scrfcn, dscrfcn, fcpair
-      real*8 rho0, arho1, arho2
-      real*8 arho2b, arho3, arho3b, t_ave, tsq_ave
-      integer errorflag
-      integer j,jn
-
-      dimension x(3,nmax)
-      dimension type(nmax), fmap(ntype)
-      dimension firstneigh(numneigh), firstneigh_full(numneigh_full)
-      dimension scrfcn(numneigh), dscrfcn(numneigh), fcpair(numneigh)
-      dimension rho0(nmax), arho1(3,nmax), arho2(6,nmax)
-      dimension arho2b(nmax), arho3(10,nmax), arho3b(3,nmax)
-      dimension t_ave(3,nmax), tsq_ave(3,nmax)
-
-      errorflag = 0
-
-c     Compute screening function and derivatives
-      call getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x,
-     $     numneigh, firstneigh,
-     $     numneigh_full, firstneigh_full,
-     $     ntype, type, fmap)
-
-c     Calculate intermediate density terms to be communicated
-      call calc_rho1(i, nmax, ntype, type, fmap, x,
-     $     numneigh, firstneigh,
-     $     scrfcn, fcpair, rho0, arho1, arho2, arho2b,
-     $     arho3, arho3b, t_ave, tsq_ave)
-
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x,
-     $     numneigh, firstneigh,
-     $     numneigh_full, firstneigh_full,
-     $     ntype, type, fmap)
-
-      use meam_data
-      implicit none
-
-      integer i, nmax
-      real*8  scrfcn, dscrfcn, fcpair, x
-      integer numneigh, firstneigh, numneigh_full, firstneigh_full
-      integer ntype, type, fmap
-
-      dimension scrfcn(numneigh), dscrfcn(numneigh)
-      dimension fcpair(numneigh), x(3,nmax)
-      dimension firstneigh(numneigh), firstneigh_full(numneigh_full)
-      dimension type(nmax), fmap(ntype)
-
-      integer jn,j,kn,k
-      integer elti,eltj,eltk
-      real*8 xitmp,yitmp,zitmp,delxij,delyij,delzij,rij2,rij
-      real*8 xjtmp,yjtmp,zjtmp,delxik,delyik,delzik,rik2,rik
-      real*8 xktmp,yktmp,zktmp,delxjk,delyjk,delzjk,rjk2,rjk
-      real*8 xik,xjk,sij,fcij,sfcij,dfcij,sikj,dfikj,cikj
-      real*8 Cmin,Cmax,delc,ebound,rbound,a,coef1,coef2
-      real*8 coef1a,coef1b,coef2a,coef2b
-      real*8 dcikj
-      real*8 dC1a,dC1b,dC2a,dC2b
-      real*8 rnorm,fc,dfc,drinv
-
-      drinv = 1.d0/delr_meam
-      elti = fmap(type(i))
-
-      if (elti.gt.0) then
-
-        xitmp = x(1,i)
-        yitmp = x(2,i)
-        zitmp = x(3,i)
-
-        do jn = 1,numneigh
-          j = firstneigh(jn)
-
-          eltj = fmap(type(j))
-          if (eltj.gt.0) then
-
-c     First compute screening function itself, sij
-            xjtmp = x(1,j)
-            yjtmp = x(2,j)
-            zjtmp = x(3,j)
-            delxij = xjtmp - xitmp
-            delyij = yjtmp - yitmp
-            delzij = zjtmp - zitmp
-            rij2 = delxij*delxij + delyij*delyij + delzij*delzij
-            rij = sqrt(rij2)
-            if (rij.gt.rc_meam) then
-              fcij = 0.0
-              dfcij = 0.d0
-              sij = 0.d0
-            else
-              rnorm = (rc_meam-rij)*drinv
-              call screen(i, j, nmax, x, rij2, sij,
-     $             numneigh_full, firstneigh_full, ntype, type, fmap)
-              call dfcut(rnorm,fc,dfc)
-              fcij = fc
-              dfcij = dfc*drinv
-            endif
-
-c     Now compute derivatives
-            dscrfcn(jn) = 0.d0
-            sfcij = sij*fcij
-            if (sfcij.eq.0.d0.or.sfcij.eq.1.d0) goto 100
-            rbound = ebound_meam(elti,eltj) * rij2
-            do kn = 1,numneigh_full
-              k = firstneigh_full(kn)
-              if (k.eq.j) goto 10
-              eltk = fmap(type(k))
-              if (eltk.eq.0) goto 10
-              xktmp = x(1,k)
-              yktmp = x(2,k)
-              zktmp = x(3,k)
-              delxjk = xktmp - xjtmp
-              delyjk = yktmp - yjtmp
-              delzjk = zktmp - zjtmp
-              rjk2 = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk
-              if (rjk2.gt.rbound) goto 10
-              delxik = xktmp - xitmp
-              delyik = yktmp - yitmp
-              delzik = zktmp - zitmp
-              rik2 = delxik*delxik + delyik*delyik + delzik*delzik
-              if (rik2.gt.rbound) goto 10
-              xik = rik2/rij2
-              xjk = rjk2/rij2
-              a =  1 - (xik-xjk)*(xik-xjk)
-c     if a < 0, then ellipse equation doesn't describe this case and
-c     atom k can't possibly screen i-j
-              if (a.le.0.d0) goto 10
-              cikj = (2.d0*(xik+xjk) + a - 2.d0)/a
-              Cmax = Cmax_meam(elti,eltj,eltk)
-              Cmin = Cmin_meam(elti,eltj,eltk)
-              if (cikj.ge.Cmax) then
-                goto 10
-c     Note that cikj may be slightly negative (within numerical
-c     tolerance) if atoms are colinear, so don't reject that case here
-c     (other negative cikj cases were handled by the test on "a" above)
-c     Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
-              else
-                delc = Cmax - Cmin
-                cikj = (cikj-Cmin)/delc
-                call dfcut(cikj,sikj,dfikj)
-                coef1 = dfikj/(delc*sikj)
-                call dCfunc(rij2,rik2,rjk2,dCikj)
-                dscrfcn(jn) = dscrfcn(jn) + coef1*dCikj
-              endif
- 10           continue
-            enddo
-            coef1 = sfcij
-            coef2 = sij*dfcij/rij
-            dscrfcn(jn) = dscrfcn(jn)*coef1 - coef2
- 100        continue
-
-            scrfcn(jn) = sij
-            fcpair(jn) = fcij
-
-          endif
-
-        enddo
-
-      endif
-
-      return
-      end
-
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine calc_rho1(i, nmax, ntype, type, fmap, x,
-     $     numneigh, firstneigh,
-     $     scrfcn, fcpair, rho0, arho1, arho2, arho2b,
-     $     arho3, arho3b, t_ave, tsq_ave)
-
-      use meam_data
-      implicit none
-
-      integer i, nmax, ntype, type, fmap
-      real*8  x
-      integer numneigh, firstneigh
-      real*8 scrfcn, fcpair, rho0, arho1, arho2
-      real*8 arho2b, arho3, arho3b, t_ave, tsq_ave
-
-      dimension type(nmax), fmap(ntype), x(3,nmax)
-      dimension firstneigh(numneigh)
-      dimension scrfcn(numneigh), fcpair(numneigh)
-      dimension rho0(nmax), arho1(3,nmax), arho2(6,nmax)
-      dimension arho2b(nmax), arho3(10,nmax), arho3b(3,nmax)
-      dimension t_ave(3,nmax), tsq_ave(3,nmax)
-
-      integer jn,j,m,n,p,elti,eltj
-      integer nv2,nv3
-      real*8 xtmp,ytmp,ztmp,delij(3),rij2,rij,sij
-      real*8 ai,aj,rhoa0j,rhoa1j,rhoa2j,rhoa3j,A1j,A2j,A3j
-      real*8 G,Gbar,gam,shp(3)
-      real*8 ro0i,ro0j
-      real*8 rhoa0i,rhoa1i,rhoa2i,rhoa3i,A1i,A2i,A3i
-
-      elti = fmap(type(i))
-      xtmp = x(1,i)
-      ytmp = x(2,i)
-      ztmp = x(3,i)
-      do jn = 1,numneigh
-        if (scrfcn(jn).ne.0.d0) then
-          j = firstneigh(jn)
-          sij = scrfcn(jn)*fcpair(jn)
-          delij(1) = x(1,j) - xtmp
-          delij(2) = x(2,j) - ytmp
-          delij(3) = x(3,j) - ztmp
-          rij2 = delij(1)*delij(1) + delij(2)*delij(2)
-     $         + delij(3)*delij(3)
-          if (rij2.lt.cutforcesq) then
-            eltj = fmap(type(j))
-            rij = sqrt(rij2)
-            ai = rij/re_meam(elti,elti) - 1.d0
-            aj = rij/re_meam(eltj,eltj) - 1.d0
-            ro0i = rho0_meam(elti)
-            ro0j = rho0_meam(eltj)
-            rhoa0j = ro0j*fm_exp(-beta0_meam(eltj)*aj)*sij
-            rhoa1j = ro0j*fm_exp(-beta1_meam(eltj)*aj)*sij
-            rhoa2j = ro0j*fm_exp(-beta2_meam(eltj)*aj)*sij
-            rhoa3j = ro0j*fm_exp(-beta3_meam(eltj)*aj)*sij
-            rhoa0i = ro0i*fm_exp(-beta0_meam(elti)*ai)*sij
-            rhoa1i = ro0i*fm_exp(-beta1_meam(elti)*ai)*sij
-            rhoa2i = ro0i*fm_exp(-beta2_meam(elti)*ai)*sij
-            rhoa3i = ro0i*fm_exp(-beta3_meam(elti)*ai)*sij
-            if (ialloy.eq.1) then
-              rhoa1j = rhoa1j * t1_meam(eltj)
-              rhoa2j = rhoa2j * t2_meam(eltj)
-              rhoa3j = rhoa3j * t3_meam(eltj)
-              rhoa1i = rhoa1i * t1_meam(elti)
-              rhoa2i = rhoa2i * t2_meam(elti)
-              rhoa3i = rhoa3i * t3_meam(elti)
-            endif
-            rho0(i) = rho0(i) + rhoa0j
-            rho0(j) = rho0(j) + rhoa0i
-c For ialloy = 2, use single-element value (not average)
-            if (ialloy.ne.2) then
-              t_ave(1,i) = t_ave(1,i) + t1_meam(eltj)*rhoa0j
-              t_ave(2,i) = t_ave(2,i) + t2_meam(eltj)*rhoa0j
-              t_ave(3,i) = t_ave(3,i) + t3_meam(eltj)*rhoa0j
-              t_ave(1,j) = t_ave(1,j) + t1_meam(elti)*rhoa0i
-              t_ave(2,j) = t_ave(2,j) + t2_meam(elti)*rhoa0i
-              t_ave(3,j) = t_ave(3,j) + t3_meam(elti)*rhoa0i
-            endif
-            if (ialloy.eq.1) then
-              tsq_ave(1,i) = tsq_ave(1,i) +
-     $             t1_meam(eltj)*t1_meam(eltj)*rhoa0j
-              tsq_ave(2,i) = tsq_ave(2,i) +
-     $             t2_meam(eltj)*t2_meam(eltj)*rhoa0j
-              tsq_ave(3,i) = tsq_ave(3,i) +
-     $             t3_meam(eltj)*t3_meam(eltj)*rhoa0j
-              tsq_ave(1,j) = tsq_ave(1,j) +
-     $             t1_meam(elti)*t1_meam(elti)*rhoa0i
-              tsq_ave(2,j) = tsq_ave(2,j) +
-     $             t2_meam(elti)*t2_meam(elti)*rhoa0i
-              tsq_ave(3,j) = tsq_ave(3,j) +
-     $             t3_meam(elti)*t3_meam(elti)*rhoa0i
-            endif
-            Arho2b(i) = Arho2b(i) + rhoa2j
-            Arho2b(j) = Arho2b(j) + rhoa2i
-
-            A1j = rhoa1j/rij
-            A2j = rhoa2j/rij2
-            A3j = rhoa3j/(rij2*rij)
-            A1i = rhoa1i/rij
-            A2i = rhoa2i/rij2
-            A3i = rhoa3i/(rij2*rij)
-            nv2 = 1
-            nv3 = 1
-            do m = 1,3
-              Arho1(m,i) = Arho1(m,i) + A1j*delij(m)
-              Arho1(m,j) = Arho1(m,j) - A1i*delij(m)
-              Arho3b(m,i) = Arho3b(m,i) + rhoa3j*delij(m)/rij
-              Arho3b(m,j) = Arho3b(m,j) - rhoa3i*delij(m)/rij
-              do n = m,3
-                Arho2(nv2,i) = Arho2(nv2,i) + A2j*delij(m)*delij(n)
-                Arho2(nv2,j) = Arho2(nv2,j) + A2i*delij(m)*delij(n)
-                nv2 = nv2+1
-                do p = n,3
-                  Arho3(nv3,i) = Arho3(nv3,i)
-     $                 + A3j*delij(m)*delij(n)*delij(p)
-                  Arho3(nv3,j) = Arho3(nv3,j)
-     $                 - A3i*delij(m)*delij(n)*delij(p)
-                  nv3 = nv3+1
-                enddo
-              enddo
-            enddo
-          endif
-        endif
-      enddo
-
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine screen(i, j, nmax, x, rijsq, sij,
-     $     numneigh_full, firstneigh_full, ntype, type, fmap)
-c     Screening function
-c     Inputs:  i = atom 1 id (integer)
-c     j = atom 2 id (integer)
-c     rijsq = squared distance between i and j
-c     Outputs: sij = screening function
-      use meam_data
-      implicit none
-
-      integer i,j,nmax,k,nk,m
-      real*8  x,rijsq,sij
-      integer numneigh_full, firstneigh_full
-      integer ntype, type, fmap
-
-      dimension x(3,nmax), firstneigh_full(numneigh_full)
-      dimension type(nmax), fmap(ntype)
-
-      integer elti,eltj,eltk
-      real*8 delxik,delyik,delzik
-      real*8 delxjk,delyjk,delzjk
-      real*8 riksq,rjksq,xik,xjk,cikj,a,delc,sikj,fcij,rij
-      real*8 Cmax,Cmin,rbound
-
-      sij = 1.d0
-      elti = fmap(type(i))
-      eltj = fmap(type(j))
-
-c     if rjksq > ebound*rijsq, atom k is definitely outside the ellipse
-      rbound = ebound_meam(elti,eltj)*rijsq
-
-      do nk = 1,numneigh_full
-        k = firstneigh_full(nk)
-        eltk = fmap(type(k))
-        if (k.eq.j) goto 10
-        delxjk = x(1,k) - x(1,j)
-        delyjk = x(2,k) - x(2,j)
-        delzjk = x(3,k) - x(3,j)
-        rjksq = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk
-        if (rjksq.gt.rbound) goto 10
-        delxik = x(1,k) - x(1,i)
-        delyik = x(2,k) - x(2,i)
-        delzik = x(3,k) - x(3,i)
-        riksq = delxik*delxik + delyik*delyik + delzik*delzik
-        if (riksq.gt.rbound) goto 10
-        xik = riksq/rijsq
-        xjk = rjksq/rijsq
-        a = 1 - (xik-xjk)*(xik-xjk)
-c     if a < 0, then ellipse equation doesn't describe this case and
-c     atom k can't possibly screen i-j
-        if (a.le.0.d0) goto 10
-        cikj = (2.d0*(xik+xjk) + a - 2.d0)/a
-        Cmax = Cmax_meam(elti,eltj,eltk)
-        Cmin = Cmin_meam(elti,eltj,eltk)
-        if (cikj.ge.Cmax) then
-          goto 10
-c     note that cikj may be slightly negative (within numerical
-c     tolerance) if atoms are colinear, so don't reject that case here
-c     (other negative cikj cases were handled by the test on "a" above)
-        else if (cikj.le.Cmin) then
-          sij = 0.d0
-          goto 20
-        else
-          delc = Cmax - Cmin
-          cikj = (cikj-Cmin)/delc
-          call fcut(cikj,sikj)
-        endif
-        sij = sij * sikj
- 10     continue
-      enddo
-
- 20   continue
-
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2,
-     $     ntype,type,fmap,x,scrfcn,fcpair)
-c     Inputs: i,j,k = id's of 3 atom triplet
-c     jn = id of i-j pair
-c     rij2 = squared distance between i and j
-c     Outputs: dsij1 = deriv. of sij w.r.t. rik
-c     dsij2 = deriv. of sij w.r.t. rjk
-      use meam_data
-      implicit none
-      integer i,j,k,jn,nmax,numneigh
-      integer elti,eltj,eltk
-      real*8 rij2,rik2,rjk2,dsij1,dsij2
-      integer ntype, type, fmap
-      real*8 x, scrfcn, fcpair
-
-      dimension type(nmax), fmap(ntype)
-      dimension x(3,nmax), scrfcn(numneigh), fcpair(numneigh)
-
-      real*8 dxik,dyik,dzik
-      real*8 dxjk,dyjk,dzjk
-      real*8 rbound,delc,sij,xik,xjk,cikj,sikj,dfc,a
-      real*8 Cmax,Cmin,dCikj1,dCikj2
-
-      sij = scrfcn(jn)*fcpair(jn)
-      elti = fmap(type(i))
-      eltj = fmap(type(j))
-      eltk = fmap(type(k))
-      Cmax = Cmax_meam(elti,eltj,eltk)
-      Cmin = Cmin_meam(elti,eltj,eltk)
-
-      dsij1 = 0.d0
-      dsij2 = 0.d0
-      if ((sij.ne.0.d0).and.(sij.ne.1.d0)) then
-        rbound = rij2*ebound_meam(elti,eltj)
-        delc = Cmax-Cmin
-        dxjk = x(1,k) - x(1,j)
-        dyjk = x(2,k) - x(2,j)
-        dzjk = x(3,k) - x(3,j)
-        rjk2 = dxjk*dxjk + dyjk*dyjk + dzjk*dzjk
-        if (rjk2.le.rbound) then
-          dxik = x(1,k) - x(1,i)
-          dyik = x(2,k) - x(2,i)
-          dzik = x(3,k) - x(3,i)
-          rik2 = dxik*dxik + dyik*dyik + dzik*dzik
-          if (rik2.le.rbound) then
-            xik = rik2/rij2
-            xjk = rjk2/rij2
-            a = 1 - (xik-xjk)*(xik-xjk)
-            if (a.ne.0.d0) then
-              cikj = (2.d0*(xik+xjk) + a - 2.d0)/a
-              if (cikj.ge.Cmin.and.cikj.le.Cmax) then
-                cikj = (cikj-Cmin)/delc
-                call dfcut(cikj,sikj,dfc)
-                call dCfunc2(rij2,rik2,rjk2,dCikj1,dCikj2)
-                a = sij/delc*dfc/sikj
-                dsij1 = a*dCikj1
-                dsij2 = a*dCikj2
-              endif
-            endif
-          endif
-        endif
-      endif
-
-      return
-      end
-
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine fcut(xi,fc)
-c     cutoff function
-      implicit none
-      real*8 xi,fc
-      real*8 a
-      if (xi.ge.1.d0) then
-        fc = 1.d0
-      else if (xi.le.0.d0) then
-        fc = 0.d0
-      else
-        a = 1.d0-xi
-        a = a*a
-        a = a*a
-        a = 1.d0-a
-        fc = a*a
-c     fc = xi
-      endif
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine dfcut(xi,fc,dfc)
-c     cutoff function and its derivative
-      implicit none
-      real*8 xi,fc,dfc,a,a3,a4
-      if (xi.ge.1.d0) then
-        fc = 1.d0
-        dfc = 0.d0
-      else if (xi.le.0.d0) then
-        fc = 0.d0
-        dfc = 0.d0
-      else
-        a = 1.d0-xi
-        a3 = a*a*a
-        a4 = a*a3
-        fc = (1.d0-a4)**2
-        dfc = 8*(1.d0-a4)*a3
-c     fc = xi
-c     dfc = 1.d0
-      endif
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine dCfunc(rij2,rik2,rjk2,dCikj)
-c     Inputs: rij,rij2,rik2,rjk2
-c     Outputs: dCikj = derivative of Cikj w.r.t. rij
-      implicit none
-      real*8 rij2,rik2,rjk2,dCikj
-      real*8 rij4,a,b,denom
-
-      rij4 = rij2*rij2
-      a = rik2-rjk2
-      b = rik2+rjk2
-      denom = rij4 - a*a
-      denom = denom*denom
-      dCikj = -4*(-2*rij2*a*a + rij4*b + a*a*b)/denom
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-      subroutine dCfunc2(rij2,rik2,rjk2,dCikj1,dCikj2)
-c     Inputs: rij,rij2,rik2,rjk2
-c     Outputs: dCikj1 = derivative of Cikj w.r.t. rik
-c     dCikj2 = derivative of Cikj w.r.t. rjk
-      implicit none
-      real*8 rij2,rik2,rjk2,dCikj1,dCikj2
-      real*8 rij4,rik4,rjk4,a,b,denom
-
-      rij4 = rij2*rij2
-      rik4 = rik2*rik2
-      rjk4 = rjk2*rjk2
-      a = rik2-rjk2
-      b = rik2+rjk2
-      denom = rij4 - a*a
-      denom = denom*denom
-      dCikj1 = 4*rij2*(rij4 + rik4 + 2*rik2*rjk2 - 3*rjk4 - 2*rij2*a)/
-     $     denom
-      dCikj2 = 4*rij2*(rij4 - 3*rik4 + 2*rik2*rjk2 + rjk4 + 2*rij2*a)/
-     $     denom
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-
-
-
-
diff --git a/lib/meam/meam_force.F b/lib/meam/meam_force.F
deleted file mode 100644
index 1297eb2170..0000000000
--- a/lib/meam/meam_force.F
+++ /dev/null
@@ -1,608 +0,0 @@
-c     Extern "C" declaration has the form:
-c
-c  void meam_force_(int *, int *, int *, double *, int *, int *, int *, double *,
-c		 int *, int *, int *, int *, double *, double *,
-c		 double *, double *, double *, double *, double *, double *,
-c		 double *, double *, double *, double *, double *, double *,
-c		 double *, double *, double *, double *, double *, double *, int *);
-c
-c     Call from pair_meam.cpp has the form:
-c
-c    meam_force_(&i,&nmax,&eflag_either,&eflag_global,&eflag_atom,&vflag_atom,
-c              &eng_vdwl,eatom,&ntype,type,fmap,&x[0][0],
-c	       &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i],
-c	       &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
-c	       dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop,
-c	       &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0],
-c	       &t_ave[0][0],&tsq_ave[0][0],&f[0][0],&vatom[0][0],&errorflag);
-c
-
-      subroutine meam_force(i, nmax,
-     $     eflag_either, eflag_global, eflag_atom, vflag_atom,
-     $     eng_vdwl, eatom, ntype, type, fmap, x,
-     $     numneigh, firstneigh, numneigh_full, firstneigh_full,
-     $     scrfcn, dscrfcn, fcpair,
-     $     dGamma1, dGamma2, dGamma3, rho0, rho1, rho2, rho3, fp,
-     $     Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, f,
-     $     vatom, errorflag)
-
-      use meam_data
-      implicit none
-
-      integer eflag_either, eflag_global, eflag_atom, vflag_atom
-      integer nmax, ntype, type, fmap
-      real*8  eng_vdwl, eatom, x
-      integer numneigh, firstneigh, numneigh_full, firstneigh_full
-      real*8  scrfcn, dscrfcn, fcpair
-      real*8  dGamma1, dGamma2, dGamma3
-      real*8  rho0, rho1, rho2, rho3, fp
-      real*8  Arho1, Arho2, Arho2b
-      real*8  Arho3, Arho3b
-      real*8  t_ave, tsq_ave, f, vatom
-      integer errorflag
-
-      dimension eatom(nmax)
-      dimension type(nmax), fmap(ntype)
-      dimension x(3,nmax)
-      dimension firstneigh(numneigh), firstneigh_full(numneigh_full)
-      dimension scrfcn(numneigh), dscrfcn(numneigh), fcpair(numneigh)
-      dimension dGamma1(nmax), dGamma2(nmax), dGamma3(nmax)
-      dimension rho0(nmax), rho1(nmax), rho2(nmax), rho3(nmax), fp(nmax)
-      dimension Arho1(3,nmax), Arho2(6,nmax), Arho2b(nmax)
-      dimension Arho3(10,nmax), Arho3b(3,nmax)
-      dimension t_ave(3,nmax), tsq_ave(3,nmax), f(3,nmax), vatom(6,nmax)
-
-      integer i,j,jn,k,kn,kk,m,n,p,q
-      integer nv2,nv3,elti,eltj,eltk,ind
-      real*8 xitmp,yitmp,zitmp,delij(3),delref(3),rij2,rij,rij3
-      real*8 delik(3),deljk(3),v(6),fi(3),fj(3)
-      real*8 Eu,astar,astarp,third,sixth
-      real*8 pp,phiforce,dUdrij,dUdsij,dUdrijm(3),force,forcem
-      real*8 B,r,recip,phi,phip,rhop,a
-      real*8 sij,fcij,dfcij,ds(3)
-      real*8 a0,a1,a1i,a1j,a2,a2i,a2j
-      real*8 a3i,a3j,a3i1,a3i2,a3j1,a3j2
-      real*8 G,dG,Gbar,dGbar,gam,shpi(3),shpj(3),Z,denom
-      real*8 ai,aj,ro0i,ro0j,invrei,invrej
-      real*8 b0,rhoa0j,drhoa0j,rhoa0i,drhoa0i
-      real*8 b1,rhoa1j,drhoa1j,rhoa1i,drhoa1i
-      real*8 b2,rhoa2j,drhoa2j,rhoa2i,drhoa2i
-      real*8 a3,a3a,b3,rhoa3j,drhoa3j,rhoa3i,drhoa3i
-      real*8 drho0dr1,drho0dr2,drho0ds1,drho0ds2
-      real*8 drho1dr1,drho1dr2,drho1ds1,drho1ds2
-      real*8 drho1drm1(3),drho1drm2(3)
-      real*8 drho2dr1,drho2dr2,drho2ds1,drho2ds2
-      real*8 drho2drm1(3),drho2drm2(3)
-      real*8 drho3dr1,drho3dr2,drho3ds1,drho3ds2
-      real*8 drho3drm1(3),drho3drm2(3)
-      real*8 dt1dr1,dt1dr2,dt1ds1,dt1ds2
-      real*8 dt2dr1,dt2dr2,dt2ds1,dt2ds2
-      real*8 dt3dr1,dt3dr2,dt3ds1,dt3ds2
-      real*8 drhodr1,drhodr2,drhods1,drhods2,drhodrm1(3),drhodrm2(3)
-      real*8 arg,arg1,arg2
-      real*8 arg1i1,arg1j1,arg1i2,arg1j2,arg2i2,arg2j2
-      real*8 arg1i3,arg1j3,arg2i3,arg2j3,arg3i3,arg3j3
-      real*8 dsij1,dsij2,force1,force2
-      real*8 t1i,t2i,t3i,t1j,t2j,t3j
-
-      errorflag = 0
-      third = 1.0/3.0
-      sixth = 1.0/6.0
-
-c     Compute forces atom i
-
-      elti = fmap(type(i))
-
-      if (elti.gt.0) then
-        xitmp = x(1,i)
-        yitmp = x(2,i)
-        zitmp = x(3,i)
-
-c     Treat each pair
-        do jn = 1,numneigh
-
-          j = firstneigh(jn)
-          eltj = fmap(type(j))
-
-          if (scrfcn(jn).ne.0.d0.and.eltj.gt.0) then
-
-            sij = scrfcn(jn)*fcpair(jn)
-            delij(1) = x(1,j) - xitmp
-            delij(2) = x(2,j) - yitmp
-            delij(3) = x(3,j) - zitmp
-            rij2 = delij(1)*delij(1) + delij(2)*delij(2)
-     $           + delij(3)*delij(3)
-            if (rij2.lt.cutforcesq) then
-              rij = sqrt(rij2)
-              r = rij
-
-c     Compute phi and phip
-              ind = eltind(elti,eltj)
-              pp = rij*rdrar + 1.0D0
-              kk = pp
-              kk = min(kk,nrar-1)
-              pp = pp - kk
-              pp = min(pp,1.0D0)
-              phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
-     $             + phirar1(kk,ind))*pp + phirar(kk,ind)
-              phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp
-     $             + phirar4(kk,ind)
-              recip = 1.0d0/r
-
-              if (eflag_either.ne.0) then
-                if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij
-                if (eflag_atom.ne.0) then
-                  eatom(i) = eatom(i) + 0.5*phi*sij
-                  eatom(j) = eatom(j) + 0.5*phi*sij
-                endif
-              endif
-
-c     write(1,*) "force_meamf: phi: ",phi
-c     write(1,*) "force_meamf: phip: ",phip
-
-c     Compute pair densities and derivatives
-              invrei = 1.d0/re_meam(elti,elti)
-              ai = rij*invrei - 1.d0
-              ro0i = rho0_meam(elti)
-              rhoa0i = ro0i*fm_exp(-beta0_meam(elti)*ai)
-              drhoa0i = -beta0_meam(elti)*invrei*rhoa0i
-              rhoa1i = ro0i*fm_exp(-beta1_meam(elti)*ai)
-              drhoa1i = -beta1_meam(elti)*invrei*rhoa1i
-              rhoa2i = ro0i*fm_exp(-beta2_meam(elti)*ai)
-              drhoa2i = -beta2_meam(elti)*invrei*rhoa2i
-              rhoa3i = ro0i*fm_exp(-beta3_meam(elti)*ai)
-              drhoa3i = -beta3_meam(elti)*invrei*rhoa3i
-
-              if (elti.ne.eltj) then
-                invrej = 1.d0/re_meam(eltj,eltj)
-                aj = rij*invrej - 1.d0
-                ro0j = rho0_meam(eltj)
-                rhoa0j = ro0j*fm_exp(-beta0_meam(eltj)*aj)
-                drhoa0j = -beta0_meam(eltj)*invrej*rhoa0j
-                rhoa1j = ro0j*fm_exp(-beta1_meam(eltj)*aj)
-                drhoa1j = -beta1_meam(eltj)*invrej*rhoa1j
-                rhoa2j = ro0j*fm_exp(-beta2_meam(eltj)*aj)
-                drhoa2j = -beta2_meam(eltj)*invrej*rhoa2j
-                rhoa3j = ro0j*fm_exp(-beta3_meam(eltj)*aj)
-                drhoa3j = -beta3_meam(eltj)*invrej*rhoa3j
-              else
-                rhoa0j = rhoa0i
-                drhoa0j = drhoa0i
-                rhoa1j = rhoa1i
-                drhoa1j = drhoa1i
-                rhoa2j = rhoa2i
-                drhoa2j = drhoa2i
-                rhoa3j = rhoa3i
-                drhoa3j = drhoa3i
-              endif
-
-              if (ialloy.eq.1) then
-                rhoa1j = rhoa1j * t1_meam(eltj)
-                rhoa2j = rhoa2j * t2_meam(eltj)
-                rhoa3j = rhoa3j * t3_meam(eltj)
-                rhoa1i = rhoa1i * t1_meam(elti)
-                rhoa2i = rhoa2i * t2_meam(elti)
-                rhoa3i = rhoa3i * t3_meam(elti)
-                drhoa1j = drhoa1j * t1_meam(eltj)
-                drhoa2j = drhoa2j * t2_meam(eltj)
-                drhoa3j = drhoa3j * t3_meam(eltj)
-                drhoa1i = drhoa1i * t1_meam(elti)
-                drhoa2i = drhoa2i * t2_meam(elti)
-                drhoa3i = drhoa3i * t3_meam(elti)
-              endif
-
-              nv2 = 1
-              nv3 = 1
-              arg1i1 = 0.d0
-              arg1j1 = 0.d0
-              arg1i2 = 0.d0
-              arg1j2 = 0.d0
-              arg1i3 = 0.d0
-              arg1j3 = 0.d0
-              arg3i3 = 0.d0
-              arg3j3 = 0.d0
-              do n = 1,3
-                do p = n,3
-                  do q = p,3
-                    arg = delij(n)*delij(p)*delij(q)*v3D(nv3)
-                    arg1i3 = arg1i3 + Arho3(nv3,i)*arg
-                    arg1j3 = arg1j3 - Arho3(nv3,j)*arg
-                    nv3 = nv3+1
-                  enddo
-                  arg = delij(n)*delij(p)*v2D(nv2)
-                  arg1i2 = arg1i2 + Arho2(nv2,i)*arg
-                  arg1j2 = arg1j2 + Arho2(nv2,j)*arg
-                  nv2 = nv2+1
-                enddo
-                arg1i1 = arg1i1 + Arho1(n,i)*delij(n)
-                arg1j1 = arg1j1 - Arho1(n,j)*delij(n)
-                arg3i3 = arg3i3 + Arho3b(n,i)*delij(n)
-                arg3j3 = arg3j3 - Arho3b(n,j)*delij(n)
-              enddo
-
-c     rho0 terms
-              drho0dr1 = drhoa0j * sij
-              drho0dr2 = drhoa0i * sij
-
-c     rho1 terms
-              a1 = 2*sij/rij
-              drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1
-              drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1
-              a1 = 2.d0*sij/rij
-              do m = 1,3
-                drho1drm1(m) = a1*rhoa1j*Arho1(m,i)
-                drho1drm2(m) = -a1*rhoa1i*Arho1(m,j)
-              enddo
-
-c     rho2 terms
-              a2 = 2*sij/rij2
-              drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2
-     $             - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij
-              drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2
-     $             - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij
-              a2 = 4*sij/rij2
-              do m = 1,3
-                drho2drm1(m) = 0.d0
-                drho2drm2(m) = 0.d0
-                do n = 1,3
-                  drho2drm1(m) = drho2drm1(m)
-     $                 + Arho2(vind2D(m,n),i)*delij(n)
-                  drho2drm2(m) = drho2drm2(m)
-     $                 - Arho2(vind2D(m,n),j)*delij(n)
-                enddo
-                drho2drm1(m) = a2*rhoa2j*drho2drm1(m)
-                drho2drm2(m) = -a2*rhoa2i*drho2drm2(m)
-              enddo
-
-c     rho3 terms
-              rij3 = rij*rij2
-              a3 = 2*sij/rij3
-              a3a = 6.d0/5.d0*sij/rij
-              drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3
-     $             - a3a*(drhoa3j - rhoa3j/rij)*arg3i3
-              drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3
-     $             - a3a*(drhoa3i - rhoa3i/rij)*arg3j3
-              a3 = 6*sij/rij3
-              a3a = 6*sij/(5*rij)
-              do m = 1,3
-                drho3drm1(m) = 0.d0
-                drho3drm2(m) = 0.d0
-                nv2 = 1
-                do n = 1,3
-                  do p = n,3
-                    arg = delij(n)*delij(p)*v2D(nv2)
-                    drho3drm1(m) = drho3drm1(m)
-     $                   + Arho3(vind3D(m,n,p),i)*arg
-                    drho3drm2(m) = drho3drm2(m)
-     $                   + Arho3(vind3D(m,n,p),j)*arg
-                    nv2 = nv2 + 1
-                  enddo
-                enddo
-                drho3drm1(m) = (a3*drho3drm1(m) - a3a*Arho3b(m,i))
-     $               *rhoa3j
-                drho3drm2(m) = (-a3*drho3drm2(m) + a3a*Arho3b(m,j))
-     $               *rhoa3i
-              enddo
-
-c     Compute derivatives of weighting functions t wrt rij
-              t1i = t_ave(1,i)
-              t2i = t_ave(2,i)
-              t3i = t_ave(3,i)
-              t1j = t_ave(1,j)
-              t2j = t_ave(2,j)
-              t3j = t_ave(3,j)
-
-              if (ialloy.eq.1) then
-
-                a1i = 0.d0
-                a1j = 0.d0
-                a2i = 0.d0
-                a2j = 0.d0
-                a3i = 0.d0
-                a3j = 0.d0
-                if ( tsq_ave(1,i) .ne. 0.d0 ) then
-                  a1i = drhoa0j*sij/tsq_ave(1,i)
-                endif
-                if ( tsq_ave(1,j) .ne. 0.d0 ) then
-                  a1j = drhoa0i*sij/tsq_ave(1,j)
-                endif
-                if ( tsq_ave(2,i) .ne. 0.d0 ) then
-                  a2i = drhoa0j*sij/tsq_ave(2,i)
-                endif
-                if ( tsq_ave(2,j) .ne. 0.d0 ) then
-                  a2j = drhoa0i*sij/tsq_ave(2,j)
-                endif
-                if ( tsq_ave(3,i) .ne. 0.d0 ) then
-                  a3i = drhoa0j*sij/tsq_ave(3,i)
-                endif
-                if ( tsq_ave(3,j) .ne. 0.d0 ) then
-                  a3j = drhoa0i*sij/tsq_ave(3,j)
-                endif
-
-                dt1dr1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2)
-                dt1dr2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2)
-                dt2dr1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2)
-                dt2dr2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2)
-                dt3dr1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2)
-                dt3dr2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2)
-
-              else if (ialloy.eq.2) then
-
-                dt1dr1 = 0.d0
-                dt1dr2 = 0.d0
-                dt2dr1 = 0.d0
-                dt2dr2 = 0.d0
-                dt3dr1 = 0.d0
-                dt3dr2 = 0.d0
-
-              else
-
-                ai = 0.d0
-                if( rho0(i) .ne. 0.d0 ) then
-                  ai = drhoa0j*sij/rho0(i)
-                end if
-                aj = 0.d0
-                if( rho0(j) .ne. 0.d0 ) then
-                  aj = drhoa0i*sij/rho0(j)
-                end if
-
-                dt1dr1 = ai*(t1_meam(eltj)-t1i)
-                dt1dr2 = aj*(t1_meam(elti)-t1j)
-                dt2dr1 = ai*(t2_meam(eltj)-t2i)
-                dt2dr2 = aj*(t2_meam(elti)-t2j)
-                dt3dr1 = ai*(t3_meam(eltj)-t3i)
-                dt3dr2 = aj*(t3_meam(elti)-t3j)
-
-              endif
-
-c     Compute derivatives of total density wrt rij, sij and rij(3)
-              call get_shpfcn(shpi,lattce_meam(elti,elti))
-              call get_shpfcn(shpj,lattce_meam(eltj,eltj))
-              drhodr1 = dGamma1(i)*drho0dr1
-     $             + dGamma2(i)*
-     $             (dt1dr1*rho1(i)+t1i*drho1dr1
-     $             + dt2dr1*rho2(i)+t2i*drho2dr1
-     $             + dt3dr1*rho3(i)+t3i*drho3dr1)
-     $             - dGamma3(i)*
-     $             (shpi(1)*dt1dr1+shpi(2)*dt2dr1+shpi(3)*dt3dr1)
-              drhodr2 = dGamma1(j)*drho0dr2
-     $             + dGamma2(j)*
-     $             (dt1dr2*rho1(j)+t1j*drho1dr2
-     $             + dt2dr2*rho2(j)+t2j*drho2dr2
-     $             + dt3dr2*rho3(j)+t3j*drho3dr2)
-     $             - dGamma3(j)*
-     $             (shpj(1)*dt1dr2+shpj(2)*dt2dr2+shpj(3)*dt3dr2)
-              do m = 1,3
-                drhodrm1(m) = 0.d0
-                drhodrm2(m) = 0.d0
-                drhodrm1(m) = dGamma2(i)*
-     $               (t1i*drho1drm1(m)
-     $               + t2i*drho2drm1(m)
-     $               + t3i*drho3drm1(m))
-                drhodrm2(m) = dGamma2(j)*
-     $               (t1j*drho1drm2(m)
-     $               + t2j*drho2drm2(m)
-     $               + t3j*drho3drm2(m))
-              enddo
-
-c     Compute derivatives wrt sij, but only if necessary
-              if (dscrfcn(jn).ne.0.d0) then
-                drho0ds1 = rhoa0j
-                drho0ds2 = rhoa0i
-                a1 = 2.d0/rij
-                drho1ds1 = a1*rhoa1j*arg1i1
-                drho1ds2 = a1*rhoa1i*arg1j1
-                a2 = 2.d0/rij2
-                drho2ds1 = a2*rhoa2j*arg1i2
-     $               - 2.d0/3.d0*Arho2b(i)*rhoa2j
-                drho2ds2 = a2*rhoa2i*arg1j2
-     $               - 2.d0/3.d0*Arho2b(j)*rhoa2i
-                a3 = 2.d0/rij3
-                a3a = 6.d0/(5.d0*rij)
-                drho3ds1 = a3*rhoa3j*arg1i3 - a3a*rhoa3j*arg3i3
-                drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3
-
-                if (ialloy.eq.1) then
-
-                  a1i = 0.d0
-                  a1j = 0.d0
-                  a2i = 0.d0
-                  a2j = 0.d0
-                  a3i = 0.d0
-                  a3j = 0.d0
-                  if ( tsq_ave(1,i) .ne. 0.d0 ) then
-                    a1i = rhoa0j/tsq_ave(1,i)
-                  endif
-                  if ( tsq_ave(1,j) .ne. 0.d0 ) then
-                    a1j = rhoa0i/tsq_ave(1,j)
-                  endif
-                  if ( tsq_ave(2,i) .ne. 0.d0 ) then
-                    a2i = rhoa0j/tsq_ave(2,i)
-                  endif
-                  if ( tsq_ave(2,j) .ne. 0.d0 ) then
-                    a2j = rhoa0i/tsq_ave(2,j)
-                  endif
-                  if ( tsq_ave(3,i) .ne. 0.d0 ) then
-                    a3i = rhoa0j/tsq_ave(3,i)
-                  endif
-                  if ( tsq_ave(3,j) .ne. 0.d0 ) then
-                    a3j = rhoa0i/tsq_ave(3,j)
-                  endif
-
-                  dt1ds1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2)
-                  dt1ds2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2)
-                  dt2ds1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2)
-                  dt2ds2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2)
-                  dt3ds1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2)
-                  dt3ds2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2)
-
-                else if (ialloy.eq.2) then
-
-                  dt1ds1 = 0.d0
-                  dt1ds2 = 0.d0
-                  dt2ds1 = 0.d0
-                  dt2ds2 = 0.d0
-                  dt3ds1 = 0.d0
-                  dt3ds2 = 0.d0
-
-                else
-
-                  ai = 0.d0
-                  if( rho0(i) .ne. 0.d0 ) then
-                    ai = rhoa0j/rho0(i)
-                  end if
-                  aj = 0.d0
-                  if( rho0(j) .ne. 0.d0 ) then
-                    aj = rhoa0i/rho0(j)
-                  end if
-
-                  dt1ds1 = ai*(t1_meam(eltj)-t1i)
-                  dt1ds2 = aj*(t1_meam(elti)-t1j)
-                  dt2ds1 = ai*(t2_meam(eltj)-t2i)
-                  dt2ds2 = aj*(t2_meam(elti)-t2j)
-                  dt3ds1 = ai*(t3_meam(eltj)-t3i)
-                  dt3ds2 = aj*(t3_meam(elti)-t3j)
-
-                endif
-
-                drhods1 = dGamma1(i)*drho0ds1
-     $               + dGamma2(i)*
-     $               (dt1ds1*rho1(i)+t1i*drho1ds1
-     $               + dt2ds1*rho2(i)+t2i*drho2ds1
-     $               + dt3ds1*rho3(i)+t3i*drho3ds1)
-     $               - dGamma3(i)*
-     $               (shpi(1)*dt1ds1+shpi(2)*dt2ds1+shpi(3)*dt3ds1)
-                drhods2 = dGamma1(j)*drho0ds2
-     $               + dGamma2(j)*
-     $               (dt1ds2*rho1(j)+t1j*drho1ds2
-     $               + dt2ds2*rho2(j)+t2j*drho2ds2
-     $               + dt3ds2*rho3(j)+t3j*drho3ds2)
-     $               - dGamma3(j)*
-     $               (shpj(1)*dt1ds2+shpj(2)*dt2ds2+shpj(3)*dt3ds2)
-              endif
-
-c     Compute derivatives of energy wrt rij, sij and rij(3)
-              dUdrij = phip*sij
-     $             + fp(i)*drhodr1 + fp(j)*drhodr2
-              dUdsij = 0.d0
-              if (dscrfcn(jn).ne.0.d0) then
-                dUdsij = phi
-     $               + fp(i)*drhods1 + fp(j)*drhods2
-              endif
-              do m = 1,3
-                dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m)
-              enddo
-
-c     Add the part of the force due to dUdrij and dUdsij
-
-              force = dUdrij*recip + dUdsij*dscrfcn(jn)
-              do m = 1,3
-                forcem = delij(m)*force + dUdrijm(m)
-                f(m,i) = f(m,i) + forcem
-                f(m,j) = f(m,j) - forcem
-              enddo
-
-c     Tabulate per-atom virial as symmetrized stress tensor
-
-              if (vflag_atom.ne.0) then
-                fi(1) = delij(1)*force + dUdrijm(1)
-                fi(2) = delij(2)*force + dUdrijm(2)
-                fi(3) = delij(3)*force + dUdrijm(3)
-                v(1) = -0.5 * (delij(1) * fi(1))
-                v(2) = -0.5 * (delij(2) * fi(2))
-                v(3) = -0.5 * (delij(3) * fi(3))
-                v(4) = -0.25 * (delij(1)*fi(2) + delij(2)*fi(1))
-                v(5) = -0.25 * (delij(1)*fi(3) + delij(3)*fi(1))
-                v(6) = -0.25 * (delij(2)*fi(3) + delij(3)*fi(2))
-
-                vatom(1,i) = vatom(1,i) + v(1)
-                vatom(2,i) = vatom(2,i) + v(2)
-                vatom(3,i) = vatom(3,i) + v(3)
-                vatom(4,i) = vatom(4,i) + v(4)
-                vatom(5,i) = vatom(5,i) + v(5)
-                vatom(6,i) = vatom(6,i) + v(6)
-                vatom(1,j) = vatom(1,j) + v(1)
-                vatom(2,j) = vatom(2,j) + v(2)
-                vatom(3,j) = vatom(3,j) + v(3)
-                vatom(4,j) = vatom(4,j) + v(4)
-                vatom(5,j) = vatom(5,j) + v(5)
-                vatom(6,j) = vatom(6,j) + v(6)
-              endif
-
-c     Now compute forces on other atoms k due to change in sij
-
-              if (sij.eq.0.d0.or.sij.eq.1.d0) goto 100
-              do kn = 1,numneigh_full
-                k = firstneigh_full(kn)
-                eltk = fmap(type(k))
-                if (k.ne.j.and.eltk.gt.0) then
-                  call dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2,
-     $                 ntype,type,fmap,x,scrfcn,fcpair)
-                  if (dsij1.ne.0.d0.or.dsij2.ne.0.d0) then
-                    force1 = dUdsij*dsij1
-                    force2 = dUdsij*dsij2
-                    do m = 1,3
-                      delik(m) = x(m,k) - x(m,i)
-                      deljk(m) = x(m,k) - x(m,j)
-                    enddo
-                    do m = 1,3
-                      f(m,i) = f(m,i) + force1*delik(m)
-                      f(m,j) = f(m,j) + force2*deljk(m)
-                      f(m,k) = f(m,k) - force1*delik(m)
-     $                     - force2*deljk(m)
-                    enddo
-
-c     Tabulate per-atom virial as symmetrized stress tensor
-
-                    if (vflag_atom.ne.0) then
-                      fi(1) = force1*delik(1)
-                      fi(2) = force1*delik(2)
-                      fi(3) = force1*delik(3)
-                      fj(1) = force2*deljk(1)
-                      fj(2) = force2*deljk(2)
-                      fj(3) = force2*deljk(3)
-                      v(1) = -third * (delik(1)*fi(1) + deljk(1)*fj(1))
-                      v(2) = -third * (delik(2)*fi(2) + deljk(2)*fj(2))
-                      v(3) = -third * (delik(3)*fi(3) + deljk(3)*fj(3))
-                      v(4) = -sixth * (delik(1)*fi(2) + deljk(1)*fj(2) +
-     $                     delik(2)*fi(1) + deljk(2)*fj(1))
-                      v(5) = -sixth * (delik(1)*fi(3) + deljk(1)*fj(3) +
-     $                     delik(3)*fi(1) + deljk(3)*fj(1))
-                      v(6) = -sixth * (delik(2)*fi(3) + deljk(2)*fj(3) +
-     $                      delik(3)*fi(2) + deljk(3)*fj(2))
-
-                      vatom(1,i) = vatom(1,i) + v(1)
-                      vatom(2,i) = vatom(2,i) + v(2)
-                      vatom(3,i) = vatom(3,i) + v(3)
-                      vatom(4,i) = vatom(4,i) + v(4)
-                      vatom(5,i) = vatom(5,i) + v(5)
-                      vatom(6,i) = vatom(6,i) + v(6)
-                      vatom(1,j) = vatom(1,j) + v(1)
-                      vatom(2,j) = vatom(2,j) + v(2)
-                      vatom(3,j) = vatom(3,j) + v(3)
-                      vatom(4,j) = vatom(4,j) + v(4)
-                      vatom(5,j) = vatom(5,j) + v(5)
-                      vatom(6,j) = vatom(6,j) + v(6)
-                      vatom(1,k) = vatom(1,k) + v(1)
-                      vatom(2,k) = vatom(2,k) + v(2)
-                      vatom(3,k) = vatom(3,k) + v(3)
-                      vatom(4,k) = vatom(4,k) + v(4)
-                      vatom(5,k) = vatom(5,k) + v(5)
-                      vatom(6,k) = vatom(6,k) + v(6)
-                    endif
-
-                  endif
-                endif
-c     end of k loop
-              enddo
-            endif
- 100        continue
-          endif
-c     end of j loop
-        enddo
-
-c     else if elti=0, this is not a meam atom
-      endif
-
-      return
-      end
diff --git a/lib/meam/meam_setup_done.F b/lib/meam/meam_setup_done.F
deleted file mode 100644
index c94bce8b44..0000000000
--- a/lib/meam/meam_setup_done.F
+++ /dev/null
@@ -1,1041 +0,0 @@
-c Declaration in pair_meam.h:
-c
-c void meam_setup_done(double *)
-c
-c Call from pair_meam.cpp:
-c
-c meam_setup_done(&cutmax)
-c
-
-      subroutine meam_setup_done(cutmax)
-      use meam_data
-      implicit none
-
-      real*8 cutmax
-
-      integer nv2, nv3, m, n, p
-
-c     Force cutoff
-      cutforce = rc_meam
-      cutforcesq = cutforce*cutforce
-
-c     Pass cutoff back to calling program
-      cutmax = cutforce
-
-c     Augment t1 term
-      t1_meam(:) = t1_meam(:) + augt1 * 3.d0/5.d0 * t3_meam(:)
-
-c     Compute off-diagonal alloy parameters
-      call alloyparams
-
-c indices and factors for Voight notation
-      nv2 = 1
-      nv3 = 1
-      do m = 1,3
-        do n = m,3
-          vind2D(m,n) = nv2
-          vind2D(n,m) = nv2
-          nv2 = nv2+1
-          do p = n,3
-            vind3D(m,n,p) = nv3
-            vind3D(m,p,n) = nv3
-            vind3D(n,m,p) = nv3
-            vind3D(n,p,m) = nv3
-            vind3D(p,m,n) = nv3
-            vind3D(p,n,m) = nv3
-            nv3 = nv3+1
-          enddo
-        enddo
-      enddo
-
-      v2D(1) = 1
-      v2D(2) = 2
-      v2D(3) = 2
-      v2D(4) = 1
-      v2D(5) = 2
-      v2D(6) = 1
-
-      v3D(1) = 1
-      v3D(2) = 3
-      v3D(3) = 3
-      v3D(4) = 3
-      v3D(5) = 6
-      v3D(6) = 3
-      v3D(7) = 1
-      v3D(8) = 3
-      v3D(9) = 3
-      v3D(10) = 1
-
-      nv2 = 1
-      do m = 1,neltypes
-        do n = m,neltypes
-          eltind(m,n) = nv2
-          eltind(n,m) = nv2
-          nv2 = nv2+1
-        enddo
-      enddo
-
-c     Compute background densities for reference structure
-      call compute_reference_density
-
-c     Compute pair potentials and setup arrays for interpolation
-      nr = 1000
-      dr = 1.1*rc_meam/nr
-      call compute_pair_meam
-
-      return
-      end
-
-cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-c Fill off-diagonal alloy parameters
-      subroutine alloyparams
-      use meam_data
-      implicit none
-      integer i,j,k
-      real*8 eb
-
-c Loop over pairs
-      do i = 1,neltypes
-        do j = 1,neltypes
-c Treat off-diagonal pairs
-c If i>j, set all equal to i<j case (which has aready been set,
-c here or in the input file)
-          if (i.gt.j) then
-            re_meam(i,j) = re_meam(j,i)
-            Ec_meam(i,j) = Ec_meam(j,i)
-            alpha_meam(i,j) = alpha_meam(j,i)
-            lattce_meam(i,j) = lattce_meam(j,i)
-            nn2_meam(i,j) = nn2_meam(j,i)
-c If i<j and term is unset, use default values (e.g. mean of i-i and j-j)
-          else if (j.gt.i) then
-            if (Ec_meam(i,j).eq.0.d0) then
-              if (lattce_meam(i,j).eq.'l12') then
-                Ec_meam(i,j) = (3*Ec_meam(i,i)+Ec_meam(j,j))/4.d0
-     $               - delta_meam(i,j)
-              else if (lattce_meam(i,j).eq.'c11') then
-                if (lattce_meam(i,i).eq.'dia') then
-                  Ec_meam(i,j) = (2*Ec_meam(i,i)+Ec_meam(j,j))/3.d0
-     $                 - delta_meam(i,j)
-                else
-                  Ec_meam(i,j) = (Ec_meam(i,i)+2*Ec_meam(j,j))/3.d0
-     $                 - delta_meam(i,j)
-                endif
-              else
-                Ec_meam(i,j) = (Ec_meam(i,i)+Ec_meam(j,j))/2.d0
-     $               - delta_meam(i,j)
-              endif
-            endif
-            if (alpha_meam(i,j).eq.0.d0) then
-              alpha_meam(i,j) = (alpha_meam(i,i)+alpha_meam(j,j))/2.d0
-            endif
-            if (re_meam(i,j).eq.0.d0) then
-              re_meam(i,j) = (re_meam(i,i)+re_meam(j,j))/2.d0
-            endif
-          endif
-        enddo
-      enddo
-
-c Cmin(i,k,j) is symmetric in i-j, but not k.  For all triplets
-c where i>j, set equal to the i<j element.  Likewise for Cmax.
-        do i = 2,neltypes
-          do j = 1,i-1
-            do k = 1,neltypes
-            Cmin_meam(i,j,k) = Cmin_meam(j,i,k)
-            Cmax_meam(i,j,k) = Cmax_meam(j,i,k)
-          enddo
-        enddo
-      enddo
-
-c ebound gives the squared distance such that, for rik2 or rjk2>ebound,
-c atom k definitely lies outside the screening function ellipse (so
-c there is no need to calculate its effects).  Here, compute it for all
-c triplets (i,j,k) so that ebound(i,j) is the maximized over k
-      do i = 1,neltypes
-        do j = 1,neltypes
-          do k = 1,neltypes
-            eb = (Cmax_meam(i,j,k)*Cmax_meam(i,j,k))
-     $           /(4.d0*(Cmax_meam(i,j,k)-1.d0))
-            ebound_meam(i,j) = max(ebound_meam(i,j),eb)
-          enddo
-        enddo
-      enddo
-
-      return
-      end
-
-c-----------------------------------------------------------------------
-c compute MEAM pair potential for each pair of element types
-c
-
-      subroutine compute_pair_meam
-      use meam_data
-      implicit none
-
-      real*8 r, temp
-      integer j,a,b,nv2
-      real*8 astar,frac,phizbl
-      integer n,nmax,Z1,Z2
-      real*8 arat,rarat,scrn,scrn2
-      real*8 phiaa,phibb,phitmp
-      real*8 C,s111,s112,s221,S11,S22
-
-      real*8, external :: phi_meam
-      real*8, external :: zbl
-      real*8, external :: compute_phi
-
-c check for previously allocated arrays and free them
-      if(allocated(phir)) deallocate(phir)
-      if(allocated(phirar)) deallocate(phirar)
-      if(allocated(phirar1)) deallocate(phirar1)
-      if(allocated(phirar2)) deallocate(phirar2)
-      if(allocated(phirar3)) deallocate(phirar3)
-      if(allocated(phirar4)) deallocate(phirar4)
-      if(allocated(phirar5)) deallocate(phirar5)
-      if(allocated(phirar6)) deallocate(phirar6)
-
-c allocate memory for array that defines the potential
-      allocate(phir(nr,(neltypes*(neltypes+1))/2))
-
-c allocate coeff memory
-
-      allocate(phirar(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar1(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar2(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar3(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar4(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar5(nr,(neltypes*(neltypes+1))/2))
-      allocate(phirar6(nr,(neltypes*(neltypes+1))/2))
-
-c loop over pairs of element types
-      nv2 = 0
-      do a = 1,neltypes
-        do b = a,neltypes
-          nv2 = nv2 + 1
-
-c loop over r values and compute
-          do j = 1,nr
-
-            r = (j-1)*dr
-
-            phir(j,nv2) = phi_meam(r,a,b)
-
-c if using second-nearest neighbor, solve recursive problem
-c (see Lee and Baskes, PRB 62(13):8564 eqn.(21))
-            if (nn2_meam(a,b).eq.1) then
-              call get_Zij(Z1,lattce_meam(a,b))
-              call get_Zij2(Z2,arat,scrn,lattce_meam(a,b),
-     $             Cmin_meam(a,a,b),Cmax_meam(a,a,b))
-
-c     The B1, B2,  and L12 cases with NN2 have a trick to them; we need to
-c     compute the contributions from second nearest neighbors, like a-a
-c     pairs, but need to include NN2 contributions to those pairs as
-c     well.
-              if (lattce_meam(a,b).eq.'b1'.or.
-     $             lattce_meam(a,b).eq.'b2'.or.
-     $             lattce_meam(a,b).eq.'l12'.or.
-     $             lattce_meam(a,b).eq.'dia') then
-                rarat = r*arat
-
-c               phi_aa
-                phiaa = phi_meam(rarat,a,a)
-                call get_Zij(Z1,lattce_meam(a,a))
-                call get_Zij2(Z2,arat,scrn,lattce_meam(a,a),
-     $               Cmin_meam(a,a,a),Cmax_meam(a,a,a))
-                nmax = 10
-                if (scrn.gt.0.0) then
-                  do n = 1,nmax
-                    phiaa = phiaa +
-     $                   (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,a,a)
-                  enddo
-                endif
-
-c               phi_bb
-                phibb = phi_meam(rarat,b,b)
-                call get_Zij(Z1,lattce_meam(b,b))
-                call get_Zij2(Z2,arat,scrn,lattce_meam(b,b),
-     $               Cmin_meam(b,b,b),Cmax_meam(b,b,b))
-                nmax = 10
-                if (scrn.gt.0.0) then
-                  do n = 1,nmax
-                    phibb = phibb +
-     $                   (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,b,b)
-                  enddo
-                endif
-
-                if (lattce_meam(a,b).eq.'b1'.
-     $               or.lattce_meam(a,b).eq.'b2'.
-     $               or.lattce_meam(a,b).eq.'dia') then
-c     Add contributions to the B1 or B2 potential
-                  call get_Zij(Z1,lattce_meam(a,b))
-                  call get_Zij2(Z2,arat,scrn,lattce_meam(a,b),
-     $                 Cmin_meam(a,a,b),Cmax_meam(a,a,b))
-                  phir(j,nv2) = phir(j,nv2) -
-     $                 Z2*scrn/(2*Z1) * phiaa
-                  call get_Zij2(Z2,arat,scrn2,lattce_meam(a,b),
-     $                 Cmin_meam(b,b,a),Cmax_meam(b,b,a))
-                  phir(j,nv2) = phir(j,nv2) -
-     $                 Z2*scrn2/(2*Z1) * phibb
-
-                else if (lattce_meam(a,b).eq.'l12') then
-c     The L12 case has one last trick; we have to be careful to compute
-c     the correct screening between 2nd-neighbor pairs.  1-1
-c     second-neighbor pairs are screened by 2 type 1 atoms and two type
-c     2 atoms.  2-2 second-neighbor pairs are screened by 4 type 1
-c     atoms.
-                  C = 1.d0
-                  call get_sijk(C,a,a,a,s111)
-                  call get_sijk(C,a,a,b,s112)
-                  call get_sijk(C,b,b,a,s221)
-                  S11 = s111 * s111 * s112 * s112
-                  S22 = s221**4
-                  phir(j,nv2) = phir(j,nv2) -
-     $                 0.75*S11*phiaa - 0.25*S22*phibb
-
-                endif
-
-              else
-                nmax = 10
-                do n = 1,nmax
-                  phir(j,nv2) = phir(j,nv2) +
-     $                 (-Z2*scrn/Z1)**n * phi_meam(r*arat**n,a,b)
-                enddo
-              endif
-
-            endif
-
-c For Zbl potential:
-c if astar <= -3
-c   potential is zbl potential
-c else if -3 < astar < -1
-c   potential is linear combination with zbl potential
-c endif
-            if (zbl_meam(a,b).eq.1) then
-              astar = alpha_meam(a,b) * (r/re_meam(a,b) - 1.d0)
-              if (astar.le.-3.d0) then
-                phir(j,nv2) = zbl(r,ielt_meam(a),ielt_meam(b))
-              else if (astar.gt.-3.d0.and.astar.lt.-1.d0) then
-                call fcut(1-(astar+1.d0)/(-3.d0+1.d0),frac)
-                phizbl = zbl(r,ielt_meam(a),ielt_meam(b))
-                phir(j,nv2) = frac*phir(j,nv2) + (1-frac)*phizbl
-              endif
-            endif
-
-          enddo
-
-c call interpolation
-          call interpolate_meam(nv2)
-
-        enddo
-      enddo
-
-      return
-      end
-
-
-c----------------------------------------------------------------------c
-c Compute MEAM pair potential for distance r, element types a and b
-c
-      real*8 recursive function phi_meam(r,a,b)result(phi_m)
-      use meam_data
-      implicit none
-
-
-      integer a,b
-      real*8 r
-      real*8 a1,a2,a12
-      real*8 t11av,t21av,t31av,t12av,t22av,t32av
-      real*8 G1,G2,s1(3),s2(3),s12(3),rho0_1,rho0_2
-      real*8 Gam1,Gam2,Z1,Z2
-      real*8 rhobar1,rhobar2,F1,F2
-      real*8 rhoa01,rhoa11,rhoa21,rhoa31
-      real*8 rhoa02,rhoa12,rhoa22,rhoa32
-      real*8 rho01,rho11,rho21,rho31
-      real*8 rho02,rho12,rho22,rho32
-      real*8 scalfac,phiaa,phibb
-      real*8 Eu
-      real*8 arat,scrn,scrn2
-      integer Z12, errorflag
-      integer n,nmax,Z1nn,Z2nn
-      character*3 latta,lattb
-      real*8 rho_bkgd1, rho_bkgd2
-
-      real*8, external :: erose
-
-c Equation numbers below refer to:
-c   I. Huang et.al., Modelling simul. Mater. Sci. Eng. 3:615
-
-c get number of neighbors in the reference structure
-c   Nref(i,j) = # of i's neighbors of type j
-      call get_Zij(Z12,lattce_meam(a,b))
-
-      call get_densref(r,a,b,rho01,rho11,rho21,rho31,
-     $     rho02,rho12,rho22,rho32)
-
-c if densities are too small, numerical problems may result; just return zero
-      if (rho01.le.1e-14.and.rho02.le.1e-14) then
-        phi_m = 0.0
-        return
-      endif
-
-c calculate average weighting factors for the reference structure
-      if (lattce_meam(a,b).eq.'c11') then
-        if (ialloy.eq.2) then
-          t11av = t1_meam(a)
-          t12av = t1_meam(b)
-          t21av = t2_meam(a)
-          t22av = t2_meam(b)
-          t31av = t3_meam(a)
-          t32av = t3_meam(b)
-        else
-          scalfac = 1.0/(rho01+rho02)
-          t11av = scalfac*(t1_meam(a)*rho01 + t1_meam(b)*rho02)
-          t12av = t11av
-          t21av = scalfac*(t2_meam(a)*rho01 + t2_meam(b)*rho02)
-          t22av = t21av
-          t31av = scalfac*(t3_meam(a)*rho01 + t3_meam(b)*rho02)
-          t32av = t31av
-        endif
-      else
-c average weighting factors for the reference structure, eqn. I.8
-         call get_tavref(t11av,t21av,t31av,t12av,t22av,t32av,
-     $       t1_meam(a),t2_meam(a),t3_meam(a),
-     $       t1_meam(b),t2_meam(b),t3_meam(b),
-     $       r,a,b,lattce_meam(a,b))
-      endif
-
-c for c11b structure, calculate background electron densities
-      if (lattce_meam(a,b).eq.'c11') then
-         latta = lattce_meam(a,a)
-         if (latta.eq.'dia') then
-            rhobar1 = ((Z12/2)*(rho02+rho01))**2 +
-     $                t11av*(rho12-rho11)**2 +
-     $                t21av/6.0*(rho22+rho21)**2 +
-     $                121.0/40.*t31av*(rho32-rho31)**2
-            rhobar1 = sqrt(rhobar1)
-            rhobar2 = (Z12*rho01)**2 + 2.0/3.0*t21av*rho21**2
-            rhobar2 = sqrt(rhobar2)
-         else
-            rhobar2 = ((Z12/2)*(rho01+rho02))**2 +
-     $                t12av*(rho11-rho12)**2 +
-     $                t22av/6.0*(rho21+rho22)**2 +
-     $                121.0/40.*t32av*(rho31-rho32)**2
-            rhobar2 = sqrt(rhobar2)
-            rhobar1 = (Z12*rho02)**2 + 2.0/3.0*t22av*rho22**2
-            rhobar1 = sqrt(rhobar1)
-         endif
-      else
-c for other structures, use formalism developed in Huang's paper
-c
-c     composition-dependent scaling, equation I.7
-c     If using mixing rule for t, apply to reference structure; else
-c     use precomputed values
-        if (mix_ref_t.eq.1) then
-          Z1 = Z_meam(a)
-          Z2 = Z_meam(b)
-          if (ibar_meam(a).le.0) then
-            G1 = 1.d0
-          else
-            call get_shpfcn(s1,lattce_meam(a,a))
-            Gam1 = (s1(1)*t11av+s1(2)*t21av+s1(3)*t31av)/(Z1*Z1)
-            call G_gam(Gam1,ibar_meam(a),gsmooth_factor,G1,errorflag)
-          endif
-          if (ibar_meam(b).le.0) then
-            G2 = 1.d0
-          else
-            call get_shpfcn(s2,lattce_meam(b,b))
-            Gam2 = (s2(1)*t12av+s2(2)*t22av+s2(3)*t32av)/(Z2*Z2)
-            call G_gam(Gam2,ibar_meam(b),gsmooth_factor,G2,errorflag)
-          endif
-          rho0_1 = rho0_meam(a)*Z1*G1
-          rho0_2 = rho0_meam(b)*Z2*G2
-        endif
-        Gam1 = (t11av*rho11+t21av*rho21+t31av*rho31)
-        if (rho01 < 1.0d-14) then
-          Gam1 = 0.0d0
-        else
-          Gam1 = Gam1/(rho01*rho01)
-        endif
-        Gam2 = (t12av*rho12+t22av*rho22+t32av*rho32)
-        if (rho02 < 1.0d-14) then
-          Gam2 = 0.0d0
-        else
-          Gam2 = Gam2/(rho02*rho02)
-        endif
-        call G_gam(Gam1,ibar_meam(a),gsmooth_factor,G1,errorflag)
-        call G_gam(Gam2,ibar_meam(b),gsmooth_factor,G2,errorflag)
-        if (mix_ref_t.eq.1) then
-          rho_bkgd1 = rho0_1
-          rho_bkgd2 = rho0_2
-        else
-          if (bkgd_dyn.eq.1) then
-            rho_bkgd1 = rho0_meam(a)*Z_meam(a)
-            rho_bkgd2 = rho0_meam(b)*Z_meam(b)
-          else
-            rho_bkgd1 = rho_ref_meam(a)
-            rho_bkgd2 = rho_ref_meam(b)
-          endif
-        endif
-        rhobar1 = rho01/rho_bkgd1*G1
-        rhobar2 = rho02/rho_bkgd2*G2
-
-      endif
-
-c compute embedding functions, eqn I.5
-      if (rhobar1.eq.0.d0) then
-        F1 = 0.d0
-      else
-        if (emb_lin_neg.eq.1 .and. rhobar1.le.0) then
-          F1 = -A_meam(a)*Ec_meam(a,a)*rhobar1
-        else
-          F1 = A_meam(a)*Ec_meam(a,a)*rhobar1*log(rhobar1)
-        endif
-      endif
-      if (rhobar2.eq.0.d0) then
-        F2 = 0.d0
-      else
-        if (emb_lin_neg.eq.1 .and. rhobar2.le.0) then
-          F2 = -A_meam(b)*Ec_meam(b,b)*rhobar2
-        else
-          F2 = A_meam(b)*Ec_meam(b,b)*rhobar2*log(rhobar2)
-       endif
-      endif
-
-c compute Rose function, I.16
-      Eu = erose(r,re_meam(a,b),alpha_meam(a,b),
-     $     Ec_meam(a,b),repuls_meam(a,b),attrac_meam(a,b),erose_form)
-
-c calculate the pair energy
-      if (lattce_meam(a,b).eq.'c11') then
-        latta = lattce_meam(a,a)
-        if (latta.eq.'dia') then
-          phiaa = phi_meam(r,a,a)
-          phi_m = (3*Eu - F2 - 2*F1 - 5*phiaa)/Z12
-        else
-          phibb = phi_meam(r,b,b)
-          phi_m = (3*Eu - F1 - 2*F2 - 5*phibb)/Z12
-        endif
-      else if (lattce_meam(a,b).eq.'l12') then
-        phiaa = phi_meam(r,a,a)
-c       account for second neighbor a-a potential here...
-        call get_Zij(Z1nn,lattce_meam(a,a))
-        call get_Zij2(Z2nn,arat,scrn,lattce_meam(a,a),
-     $       Cmin_meam(a,a,a),Cmax_meam(a,a,a))
-        nmax = 10
-        if (scrn.gt.0.0) then
-          do n = 1,nmax
-            phiaa = phiaa +
-     $           (-Z2nn*scrn/Z1nn)**n * phi_meam(r*arat**n,a,a)
-          enddo
-        endif
-        phi_m = Eu/3. - F1/4. - F2/12. - phiaa
-      else
-c
-c potential is computed from Rose function and embedding energy
-         phi_m = (2*Eu - F1 - F2)/Z12
-c
-      endif
-
-c if r = 0, just return 0
-      if (r.eq.0.d0) then
-        phi_m = 0.d0
-      endif
-
-      return
-      end
-
-c----------------------------------------------------------------------c
-c Compute background density for reference structure of each element
-      subroutine compute_reference_density
-      use meam_data
-      implicit none
-
-      integer a,Z,Z2,errorflag
-      real*8  gam,Gbar,shp(3)
-      real*8  rho0,rho0_2nn,arat,scrn
-
-c loop over element types
-      do a = 1,neltypes
-
-        Z = Z_meam(a)
-        if (ibar_meam(a).le.0) then
-          Gbar = 1.d0
-        else
-          call get_shpfcn(shp,lattce_meam(a,a))
-          gam = (t1_meam(a)*shp(1)+t2_meam(a)*shp(2)
-     $         +t3_meam(a)*shp(3))/(Z*Z)
-          call G_gam(gam,ibar_meam(a),gsmooth_factor,
-     $         Gbar,errorflag)
-        endif
-
-c     The zeroth order density in the reference structure, with
-c     equilibrium spacing, is just the number of first neighbors times
-c     the rho0_meam coefficient...
-        rho0 = rho0_meam(a)*Z
-
-c     ...unless we have unscreened second neighbors, in which case we
-c     add on the contribution from those (accounting for partial
-c     screening)
-        if (nn2_meam(a,a).eq.1) then
-          call get_Zij2(Z2,arat,scrn,lattce_meam(a,a),
-     $         Cmin_meam(a,a,a),Cmax_meam(a,a,a))
-          rho0_2nn = rho0_meam(a)*fm_exp(-beta0_meam(a)*(arat-1))
-          rho0 = rho0 + Z2*rho0_2nn*scrn
-        endif
-
-        rho_ref_meam(a) = rho0*Gbar
-
-      enddo
-
-      return
-      end
-
-c----------------------------------------------------------------------c
-c Shape factors for various configurations
-      subroutine get_shpfcn(s,latt)
-      implicit none
-      real*8 s(3)
-      character*3 latt
-      if (latt.eq.'fcc'.or.latt.eq.'bcc'.
-     $     or.latt.eq.'b1'.or.latt.eq.'b2') then
-        s(1) = 0.d0
-        s(2) = 0.d0
-        s(3) = 0.d0
-      else if (latt.eq.'hcp') then
-        s(1) = 0.d0
-        s(2) = 0.d0
-        s(3) = 1.d0/3.d0
-      else if (latt.eq.'dia') then
-        s(1) = 0.d0
-        s(2) = 0.d0
-        s(3) = 32.d0/9.d0
-      else if (latt.eq.'dim') then
-        s(1) = 1.d0
-        s(2) = 2.d0/3.d0
-c        s(3) = 1.d0
-        s(3) = 0.4d0
-      else
-        s(1) = 0.0
-c        call error('Lattice not defined in get_shpfcn.')
-      endif
-      return
-      end
-c------------------------------------------------------------------------------c
-c Average weighting factors for the reference structure
-      subroutine get_tavref(t11av,t21av,t31av,t12av,t22av,t32av,
-     $     t11,t21,t31,t12,t22,t32,
-     $     r,a,b,latt)
-      use meam_data
-      implicit none
-      real*8 t11av,t21av,t31av,t12av,t22av,t32av
-      real*8 t11,t21,t31,t12,t22,t32,r
-      integer a,b
-      character*3 latt
-      real*8 rhoa01,rhoa02,a1,a2,rho01,rho02
-
-c     For ialloy = 2, no averaging is done
-      if (ialloy.eq.2) then
-          t11av = t11
-          t21av = t21
-          t31av = t31
-          t12av = t12
-          t22av = t22
-          t32av = t32
-      else
-        if (latt.eq.'fcc'.or.latt.eq.'bcc'.or.latt.eq.'dia'
-     $       .or.latt.eq.'hcp'.or.latt.eq.'b1'
-     $       .or.latt.eq.'dim'.or.latt.eq.'b2') then
-c     all neighbors are of the opposite type
-          t11av = t12
-          t21av = t22
-          t31av = t32
-          t12av = t11
-          t22av = t21
-          t32av = t31
-        else
-          a1  = r/re_meam(a,a) - 1.d0
-          a2  = r/re_meam(b,b) - 1.d0
-          rhoa01 = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1)
-          rhoa02 = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2)
-          if (latt.eq.'l12') then
-            rho01 = 8*rhoa01 + 4*rhoa02
-            t11av = (8*t11*rhoa01 + 4*t12*rhoa02)/rho01
-            t12av = t11
-            t21av = (8*t21*rhoa01 + 4*t22*rhoa02)/rho01
-            t22av = t21
-            t31av = (8*t31*rhoa01 + 4*t32*rhoa02)/rho01
-            t32av = t31
-          else
-c     call error('Lattice not defined in get_tavref.')
-          endif
-        endif
-      endif
-      return
-      end
-c------------------------------------------------------------------------------c
-c Number of neighbors for the reference structure
-      subroutine get_Zij(Zij,latt)
-      implicit none
-      integer Zij
-      character*3 latt
-      if (latt.eq.'fcc') then
-        Zij = 12
-      else if (latt.eq.'bcc') then
-        Zij = 8
-      else if (latt.eq.'hcp') then
-        Zij = 12
-      else if (latt.eq.'b1') then
-        Zij = 6
-      else if (latt.eq.'dia') then
-        Zij = 4
-      else if (latt.eq.'dim') then
-        Zij = 1
-      else if (latt.eq.'c11') then
-        Zij = 10
-      else if (latt.eq.'l12') then
-        Zij = 12
-      else if (latt.eq.'b2') then
-        Zij = 8
-      else
-c        call error('Lattice not defined in get_Zij.')
-      endif
-      return
-      end
-
-c------------------------------------------------------------------------------c
-c Zij2 = number of second neighbors, a = distance ratio R1/R2, and S = second
-c neighbor screening function for lattice type "latt"
-
-      subroutine get_Zij2(Zij2,a,S,latt,cmin,cmax)
-      implicit none
-      integer Zij2
-      real*8 a,S,cmin,cmax
-      character*3 latt
-      real*8 rratio,C,x,sijk
-      integer numscr
-
-      if (latt.eq.'bcc') then
-        Zij2 = 6
-        a = 2.d0/sqrt(3.d0)
-        numscr = 4
-      else if (latt.eq.'fcc') then
-        Zij2 = 6
-        a = sqrt(2.d0)
-        numscr = 4
-      else if (latt.eq.'dia') then
-        Zij2 = 12
-        a = sqrt(8.d0/3.d0)
-        numscr = 1
-        if (cmin.lt.0.500001) then
-c          call error('can not do 2NN MEAM for dia')
-        endif
-      else if (latt.eq.'hcp') then
-        Zij2 = 6
-        a = sqrt(2.d0)
-        numscr = 4
-      else if (latt.eq.'b1') then
-        Zij2 = 12
-        a = sqrt(2.d0)
-        numscr = 2
-      else if (latt.eq.'l12') then
-        Zij2 = 6
-        a = sqrt(2.d0)
-        numscr = 4
-      else if (latt.eq.'b2') then
-        Zij2 = 6
-        a = 2.d0/sqrt(3.d0)
-        numscr = 4
-      else if (latt.eq.'dim') then
-c        this really shouldn't be allowed; make sure screening is zero
-         Zij2 = 0
-         a = 1
-         S = 0
-         return
-      else
-c        call error('Lattice not defined in get_Zij2.')
-      endif
-
-c Compute screening for each first neighbor
-      C = 4.d0/(a*a) - 1.d0
-      x = (C-cmin)/(cmax-cmin)
-      call fcut(x,sijk)
-c There are numscr first neighbors screening the second neighbors
-      S = sijk**numscr
-
-      return
-      end
-
-
-c------------------------------------------------------------------------------c
-      subroutine get_sijk(C,i,j,k,sijk)
-      use meam_data
-      implicit none
-      real*8 C,sijk
-      integer i,j,k
-      real*8 x
-      x = (C-Cmin_meam(i,j,k))/(Cmax_meam(i,j,k)-Cmin_meam(i,j,k))
-      call fcut(x,sijk)
-      return
-      end
-
-c------------------------------------------------------------------------------c
-c Calculate density functions, assuming reference configuration
-      subroutine get_densref(r,a,b,rho01,rho11,rho21,rho31,
-     $     rho02,rho12,rho22,rho32)
-      use meam_data
-      implicit none
-      real*8 r,rho01,rho11,rho21,rho31,rho02,rho12,rho22,rho32
-      real*8 a1,a2
-      real*8 rhoa01,rhoa11,rhoa21,rhoa31,rhoa02,rhoa12,rhoa22,rhoa32
-      real*8 s(3)
-      character*3 lat
-      integer a,b
-      integer Zij1nn,Zij2nn
-      real*8 rhoa01nn,rhoa02nn
-      real*8 arat,scrn,denom
-      real*8 C,s111,s112,s221,S11,S22
-
-      a1  = r/re_meam(a,a) - 1.d0
-      a2  = r/re_meam(b,b) - 1.d0
-
-      rhoa01 = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1)
-      rhoa11 = rho0_meam(a)*fm_exp(-beta1_meam(a)*a1)
-      rhoa21 = rho0_meam(a)*fm_exp(-beta2_meam(a)*a1)
-      rhoa31 = rho0_meam(a)*fm_exp(-beta3_meam(a)*a1)
-      rhoa02 = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2)
-      rhoa12 = rho0_meam(b)*fm_exp(-beta1_meam(b)*a2)
-      rhoa22 = rho0_meam(b)*fm_exp(-beta2_meam(b)*a2)
-      rhoa32 = rho0_meam(b)*fm_exp(-beta3_meam(b)*a2)
-
-      lat = lattce_meam(a,b)
-
-      rho11 = 0.d0
-      rho21 = 0.d0
-      rho31 = 0.d0
-      rho12 = 0.d0
-      rho22 = 0.d0
-      rho32 = 0.d0
-
-      call get_Zij(Zij1nn,lat)
-
-      if (lat.eq.'fcc') then
-        rho01 = 12.d0*rhoa02
-        rho02 = 12.d0*rhoa01
-      else if (lat.eq.'bcc') then
-        rho01 = 8.d0*rhoa02
-        rho02 = 8.d0*rhoa01
-      else if (lat.eq.'b1') then
-        rho01 = 6*rhoa02
-        rho02 = 6*rhoa01
-      else if (lat.eq.'dia') then
-        rho01 = 4*rhoa02
-        rho02 = 4*rhoa01
-        rho31 = 32.d0/9.d0*rhoa32*rhoa32
-        rho32 = 32.d0/9.d0*rhoa31*rhoa31
-      else if (lat.eq.'hcp') then
-        rho01 = 12*rhoa02
-        rho02 = 12*rhoa01
-        rho31 = 1.d0/3.d0*rhoa32*rhoa32
-        rho32 = 1.d0/3.d0*rhoa31*rhoa31
-      else if (lat.eq.'dim') then
-        call get_shpfcn(s,'dim')
-        rho01 = rhoa02
-        rho02 = rhoa01
-        rho11 = s(1)*rhoa12*rhoa12
-        rho12 = s(1)*rhoa11*rhoa11
-        rho21 = s(2)*rhoa22*rhoa22
-        rho22 = s(2)*rhoa21*rhoa21
-        rho31 = s(3)*rhoa32*rhoa32
-        rho32 = s(3)*rhoa31*rhoa31
-      else if (lat.eq.'c11') then
-        rho01 = rhoa01
-        rho02 = rhoa02
-        rho11 = rhoa11
-        rho12 = rhoa12
-        rho21 = rhoa21
-        rho22 = rhoa22
-        rho31 = rhoa31
-        rho32 = rhoa32
-      else if (lat.eq.'l12') then
-        rho01 = 8*rhoa01 + 4*rhoa02
-        rho02 = 12*rhoa01
-        if (ialloy.eq.1) then
-          rho21 = 8./3.*(rhoa21*t2_meam(a)-rhoa22*t2_meam(b))**2
-          denom = 8*rhoa01*t2_meam(a)**2 + 4*rhoa02*t2_meam(b)**2
-          if (denom.gt.0.) then
-            rho21 = rho21/denom * rho01
-          endif
-        else
-          rho21 = 8./3.*(rhoa21-rhoa22)*(rhoa21-rhoa22)
-        endif
-      else if (lat.eq.'b2') then
-        rho01 = 8.d0*rhoa02
-        rho02 = 8.d0*rhoa01
-      else
-c        call error('Lattice not defined in get_densref.')
-      endif
-
-      if (nn2_meam(a,b).eq.1) then
-
-        call get_Zij2(Zij2nn,arat,scrn,lat,
-     $       Cmin_meam(a,a,b),Cmax_meam(a,a,b))
-
-        a1 = arat*r/re_meam(a,a) - 1.d0
-        a2 = arat*r/re_meam(b,b) - 1.d0
-
-        rhoa01nn = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1)
-        rhoa02nn = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2)
-
-        if (lat.eq.'l12') then
-c     As usual, L12 thinks it's special; we need to be careful computing
-c     the screening functions
-          C = 1.d0
-          call get_sijk(C,a,a,a,s111)
-          call get_sijk(C,a,a,b,s112)
-          call get_sijk(C,b,b,a,s221)
-          S11 = s111 * s111 * s112 * s112
-          S22 = s221**4
-          rho01 = rho01 + 6*S11*rhoa01nn
-          rho02 = rho02 + 6*S22*rhoa02nn
-
-        else
-c     For other cases, assume that second neighbor is of same type,
-c     first neighbor may be of different type
-
-          rho01 = rho01 + Zij2nn*scrn*rhoa01nn
-
-c     Assume Zij2nn and arat don't depend on order, but scrn might
-          call get_Zij2(Zij2nn,arat,scrn,lat,
-     $         Cmin_meam(b,b,a),Cmax_meam(b,b,a))
-          rho02 = rho02 + Zij2nn*scrn*rhoa02nn
-
-        endif
-
-      endif
-
-      return
-      end
-
-c---------------------------------------------------------------------
-c Compute ZBL potential
-c
-      real*8 function zbl(r,z1,z2)
-      use meam_data , only : fm_exp
-      implicit none
-      integer i,z1,z2
-      real*8 r,c,d,a,azero,cc,x
-      dimension c(4),d(4)
-      data c /0.028171,0.28022,0.50986,0.18175/
-      data d /0.20162,0.40290,0.94229,3.1998/
-      data azero /0.4685/
-      data cc /14.3997/
-c azero = (9pi^2/128)^1/3 (0.529) Angstroms
-      a = azero/(z1**0.23+z2**0.23)
-      zbl = 0.0
-      x = r/a
-      do i=1,4
-        zbl = zbl + c(i)*fm_exp(-d(i)*x)
-      enddo
-      if (r.gt.0.d0) zbl = zbl*z1*z2/r*cc
-      return
-      end
-
-c---------------------------------------------------------------------
-c Compute Rose energy function, I.16
-c
-      real*8 function erose(r,re,alpha,Ec,repuls,attrac,form)
-      use meam_data , only : fm_exp
-      implicit none
-      real*8 r,re,alpha,Ec,repuls,attrac,astar,a3
-      integer form
-
-      erose = 0.d0
-
-      if (r.gt.0.d0) then
-        astar = alpha * (r/re - 1.d0)
-        a3 = 0.d0
-        if (astar.ge.0) then
-          a3 = attrac
-        else if (astar.lt.0) then
-          a3 = repuls
-        endif
-        if (form.eq.1) then
-          erose = -Ec*(1+astar+(-attrac+repuls/r)*
-     $         (astar**3))*fm_exp(-astar)
-        else if (form.eq.2) then
-          erose = -Ec * (1 +astar + a3*(astar**3))*fm_exp(-astar)
-        else
-          erose = -Ec * (1+ astar + a3*(astar**3)/(r/re))*fm_exp(-astar)
-        endif
-      endif
-
-      return
-      end
-
-c -----------------------------------------------------------------------
-
-      subroutine interpolate_meam(ind)
-      use meam_data
-      implicit none
-
-      integer j,ind
-      real*8 drar
-
-c map to coefficient space
-
-      nrar = nr
-      drar = dr
-      rdrar = 1.0D0/drar
-
-c phir interp
-      do j = 1,nrar
-        phirar(j,ind) = phir(j,ind)
-      enddo
-
-      phirar1(1,ind) = phirar(2,ind)-phirar(1,ind)
-      phirar1(2,ind) = 0.5D0*(phirar(3,ind)-phirar(1,ind))
-      phirar1(nrar-1,ind) = 0.5D0*(phirar(nrar,ind)
-     $     -phirar(nrar-2,ind))
-      phirar1(nrar,ind) = 0.0D0
-      do j = 3,nrar-2
-        phirar1(j,ind) = ((phirar(j-2,ind)-phirar(j+2,ind)) +
-     $       8.0D0*(phirar(j+1,ind)-phirar(j-1,ind)))/12.
-      enddo
-
-      do j = 1,nrar-1
-        phirar2(j,ind) = 3.0D0*(phirar(j+1,ind)-phirar(j,ind)) -
-     $       2.0D0*phirar1(j,ind) - phirar1(j+1,ind)
-        phirar3(j,ind) = phirar1(j,ind) + phirar1(j+1,ind) -
-     $       2.0D0*(phirar(j+1,ind)-phirar(j,ind))
-      enddo
-      phirar2(nrar,ind) = 0.0D0
-      phirar3(nrar,ind) = 0.0D0
-
-      do j = 1,nrar
-        phirar4(j,ind) = phirar1(j,ind)/drar
-        phirar5(j,ind) = 2.0D0*phirar2(j,ind)/drar
-        phirar6(j,ind) = 3.0D0*phirar3(j,ind)/drar
-      enddo
-
-      end
-
-c---------------------------------------------------------------------
-c Compute Rose energy function, I.16
-c
-      real*8 function compute_phi(rij, elti, eltj)
-      use meam_data
-      implicit none
-
-      real*8  rij, pp
-      integer elti, eltj, ind, kk
-
-      ind = eltind(elti, eltj)
-      pp = rij*rdrar + 1.0D0
-      kk = pp
-      kk = min(kk,nrar-1)
-      pp = pp - kk
-      pp = min(pp,1.0D0)
-      compute_phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
-     $     + phirar1(kk,ind))*pp + phirar(kk,ind)
-
-      return
-      end
diff --git a/lib/meam/meam_setup_global.F b/lib/meam/meam_setup_global.F
deleted file mode 100644
index d11dec5a4a..0000000000
--- a/lib/meam/meam_setup_global.F
+++ /dev/null
@@ -1,111 +0,0 @@
-c
-c declaration in pair_meam.h:
-c
-c  void meam_setup_global(int *, int *, double *, int *, double *, double *,
-c			 double *, double *, double *, double *, double *,
-c			 double *, double *, double *, double *, double *,
-c			 double *, double *, int *);
-c
-c call in pair_meam.cpp:
-c
-c  meam_setup_global(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
-c		    alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
-c
-c
-
-      subroutine meam_setup_global(nelt, lat, z, ielement, atwt, alpha,
-     $     b0, b1, b2, b3, alat, esub, asub,
-     $     t0, t1, t2, t3, rozero, ibar)
-
-      use meam_data
-      implicit none
-
-      integer nelt, lat, ielement, ibar
-      real*8  z, atwt, alpha, b0, b1, b2, b3
-      real*8  alat, esub, asub, t0, t1, t2, t3
-      real*8  rozero
-
-      dimension lat(nelt), ielement(nelt), ibar(nelt)
-      dimension z(nelt), atwt(nelt), alpha(nelt)
-      dimension b0(nelt), b1(nelt), b2(nelt), b3(nelt)
-      dimension alat(nelt), esub(nelt), asub(nelt)
-      dimension t0(nelt), t1(nelt), t2(nelt), t3(nelt), rozero(nelt)
-
-      integer i
-      real*8 tmplat(maxelt)
-
-      neltypes = nelt
-
-      do i = 1,nelt
-
-         if (lat(i).eq.0) then
-            lattce_meam(i,i) = 'fcc'
-         else if (lat(i).eq.1) then
-            lattce_meam(i,i) = 'bcc'
-         else if (lat(i).eq.2) then
-            lattce_meam(i,i) = 'hcp'
-         else if (lat(i).eq.3) then
-            lattce_meam(i,i) = 'dim'
-         else if (lat(i).eq.4) then
-            lattce_meam(i,i) = 'dia'
-         else
-c           unknown
-         endif
-
-         Z_meam(i) = z(i)
-         ielt_meam(i) = ielement(i)
-         alpha_meam(i,i) = alpha(i)
-         beta0_meam(i) = b0(i)
-         beta1_meam(i) = b1(i)
-         beta2_meam(i) = b2(i)
-         beta3_meam(i) = b3(i)
-         tmplat(i) = alat(i)
-         Ec_meam(i,i) = esub(i)
-         A_meam(i) = asub(i)
-         t0_meam(i) = t0(i)
-         t1_meam(i) = t1(i)
-         t2_meam(i) = t2(i)
-         t3_meam(i) = t3(i)
-         rho0_meam(i) = rozero(i)
-         ibar_meam(i) = ibar(i)
-
-         if (lattce_meam(i,i).eq.'fcc') then
-            re_meam(i,i) = tmplat(i)/sqrt(2.d0)
-         elseif (lattce_meam(i,i).eq.'bcc') then
-            re_meam(i,i) = tmplat(i)*sqrt(3.d0)/2.d0
-         elseif (lattce_meam(i,i).eq.'hcp') then
-            re_meam(i,i) = tmplat(i)
-         elseif (lattce_meam(i,i).eq.'dim') then
-            re_meam(i,i) = tmplat(i)
-         elseif (lattce_meam(i,i).eq.'dia') then
-            re_meam(i,i) = tmplat(i)*sqrt(3.d0)/4.d0
-         else
-c           error
-         endif
-
-      enddo
-
-
-c Set some defaults
-      rc_meam = 4.0
-      delr_meam = 0.1
-      attrac_meam(:,:) = 0.0
-      repuls_meam(:,:) = 0.0
-      Cmax_meam(:,:,:) = 2.8
-      Cmin_meam(:,:,:) = 2.0
-      ebound_meam(:,:) = (2.8d0**2)/(4.d0*(2.8d0-1.d0))
-      delta_meam(:,:) = 0.0
-      nn2_meam(:,:) = 0
-      zbl_meam(:,:) = 1
-      gsmooth_factor = 99.0
-      augt1 = 1
-      ialloy = 0
-      mix_ref_t = 0
-      emb_lin_neg = 0
-      bkgd_dyn = 0
-      erose_form = 0
-
-      return
-      end
-
-
diff --git a/lib/meam/meam_setup_param.F b/lib/meam/meam_setup_param.F
deleted file mode 100644
index cfe7430285..0000000000
--- a/lib/meam/meam_setup_param.F
+++ /dev/null
@@ -1,204 +0,0 @@
-c
-c     do a sanity check on index parameters
-      subroutine meam_checkindex(num,lim,nidx,idx,ierr)
-      implicit none
-      integer i,num,lim,nidx,idx(3),ierr
-
-      ierr = 0
-      if (nidx.lt.num) then
-         ierr = 2
-         return
-      endif
-
-      do i=1,num
-         if ((idx(i).lt.1).or.(idx(i).gt.lim)) then
-            ierr = 3
-            return
-         endif
-      enddo
-      end
-
-c
-c     Declaration in pair_meam.h:
-c
-c     void meam_setup_param(int *, double *, int *, int *, int *);
-c
-c     Call in pair_meam.cpp
-c
-c     meam_setup_param(&which,&value,&nindex,index,&errorflag);
-c
-c
-c
-c     The "which" argument corresponds to the index of the "keyword" array
-c     in pair_meam.cpp:
-c
-c     0 = Ec_meam
-c     1 = alpha_meam
-c     2 = rho0_meam
-c     3 = delta_meam
-c     4 = lattce_meam
-c     5 = attrac_meam
-c     6 = repuls_meam
-c     7 = nn2_meam
-c     8 = Cmin_meam
-c     9 = Cmax_meam
-c     10 = rc_meam
-c     11 = delr_meam
-c     12 = augt1
-c     13 = gsmooth_factor
-c     14 = re_meam
-c     15 = ialloy
-c     16 = mixture_ref_t
-c     17 = erose_form
-c     18 = zbl_meam
-c     19 = emb_lin_neg
-c     20 = bkgd_dyn
-
-      subroutine meam_setup_param(which, value, nindex,
-     $     index, errorflag)
-
-      use meam_data
-      implicit none
-
-      integer which, nindex, index(3), errorflag
-      real*8  value
-      integer i1, i2
-
-      errorflag = 0
-
-c     0 = Ec_meam
-      if (which.eq.0) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        Ec_meam(index(1),index(2)) = value
-
-c     1 = alpha_meam
-      else if (which.eq.1) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        alpha_meam(index(1),index(2)) = value
-
-c     2 = rho0_meam
-      else if (which.eq.2) then
-        call meam_checkindex(1,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        rho0_meam(index(1)) = value
-
-c     3 = delta_meam
-      else if (which.eq.3) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        delta_meam(index(1),index(2)) = value
-
-c     4 = lattce_meam
-      else if (which.eq.4) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        if (value.eq.0) then
-          lattce_meam(index(1),index(2)) = "fcc"
-        else if (value.eq.1) then
-          lattce_meam(index(1),index(2)) = "bcc"
-        else if (value.eq.2) then
-          lattce_meam(index(1),index(2)) = "hcp"
-        else if (value.eq.3) then
-          lattce_meam(index(1),index(2)) = "dim"
-        else if (value.eq.4) then
-          lattce_meam(index(1),index(2)) = "dia"
-        else if (value.eq.5) then
-          lattce_meam(index(1),index(2)) = 'b1'
-        else if (value.eq.6) then
-          lattce_meam(index(1),index(2)) = 'c11'
-        else if (value.eq.7) then
-          lattce_meam(index(1),index(2)) = 'l12'
-        else if (value.eq.8) then
-          lattce_meam(index(1),index(2)) = 'b2'
-        endif
-
-c     5 = attrac_meam
-      else if (which.eq.5) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        attrac_meam(index(1),index(2)) = value
-
-c     6 = repuls_meam
-      else if (which.eq.6) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        repuls_meam(index(1),index(2)) = value
-
-c     7 = nn2_meam
-      else if (which.eq.7) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        i1 = min(index(1),index(2))
-        i2 = max(index(1),index(2))
-        nn2_meam(i1,i2) = value
-
-c     8 = Cmin_meam
-      else if (which.eq.8) then
-        call meam_checkindex(3,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        Cmin_meam(index(1),index(2),index(3)) = value
-
-c     9 = Cmax_meam
-      else if (which.eq.9) then
-        call meam_checkindex(3,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        Cmax_meam(index(1),index(2),index(3)) = value
-
-c     10 = rc_meam
-      else if (which.eq.10) then
-        rc_meam = value
-
-c     11 = delr_meam
-      else if (which.eq.11) then
-        delr_meam = value
-
-c     12 = augt1
-      else if (which.eq.12) then
-        augt1 = value
-
-c     13 = gsmooth
-      else if (which.eq.13) then
-        gsmooth_factor = value
-
-c     14 = re_meam
-      else if (which.eq.14) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        re_meam(index(1),index(2)) = value
-
-c     15 = ialloy
-      else if (which.eq.15) then
-        ialloy = value
-
-c     16 = mixture_ref_t
-      else if (which.eq.16) then
-        mix_ref_t = value
-
-c     17 = erose_form
-      else if (which.eq.17) then
-        erose_form = value
-
-c     18 = zbl_meam
-      else if (which.eq.18) then
-        call meam_checkindex(2,maxelt,nindex,index,errorflag)
-        if (errorflag.ne.0) return
-        i1 = min(index(1),index(2))
-        i2 = max(index(1),index(2))
-        zbl_meam(i1,i2) = value
-
-c     19 = emb_lin_neg
-      else if (which.eq.19) then
-        emb_lin_neg = value
-
-c     20 = bkgd_dyn
-      else if (which.eq.20) then
-        bkgd_dyn = value
-
-      else
-        errorflag = 1
-      endif
-
-      return
-      end
diff --git a/lib/reax/Install.py b/lib/reax/Install.py
deleted file mode 120000
index ffe709d44c..0000000000
--- a/lib/reax/Install.py
+++ /dev/null
@@ -1 +0,0 @@
-../Install.py
\ No newline at end of file
diff --git a/lib/reax/Makefile.g95 b/lib/reax/Makefile.g95
deleted file mode 100644
index 55c40daa00..0000000000
--- a/lib/reax/Makefile.g95
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.gfortran
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           g95
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.gfortran b/lib/reax/Makefile.gfortran
deleted file mode 100644
index ab42301688..0000000000
--- a/lib/reax/Makefile.gfortran
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.gfortran
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           gfortran
-F90FLAGS =      -O3 -fPIC -fno-second-underscore
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.ifort b/lib/reax/Makefile.ifort
deleted file mode 100644
index 1760cb9c6a..0000000000
--- a/lib/reax/Makefile.ifort
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.ifort
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           ifort
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.lammps.empty b/lib/reax/Makefile.lammps.empty
deleted file mode 100644
index 758755f3c8..0000000000
--- a/lib/reax/Makefile.lammps.empty
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-reax_SYSINC =
-reax_SYSLIB = 
-reax_SYSPATH =
diff --git a/lib/reax/Makefile.lammps.gfortran b/lib/reax/Makefile.lammps.gfortran
deleted file mode 100644
index f5da63bc38..0000000000
--- a/lib/reax/Makefile.lammps.gfortran
+++ /dev/null
@@ -1,5 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-reax_SYSINC =
-reax_SYSLIB = -lgfortran
-reax_SYSPATH =
diff --git a/lib/reax/Makefile.lammps.ifort b/lib/reax/Makefile.lammps.ifort
deleted file mode 100644
index 69ac12606d..0000000000
--- a/lib/reax/Makefile.lammps.ifort
+++ /dev/null
@@ -1,6 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-
-reax_SYSINC =
-reax_SYSLIB = -lifcore 
-reax_SYSPATH = 
-
diff --git a/lib/reax/Makefile.mpi b/lib/reax/Makefile.mpi
deleted file mode 100644
index 142f7e9bc6..0000000000
--- a/lib/reax/Makefile.mpi
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.empty
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           mpifort
-F90FLAGS =      -O3 -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.pgf90 b/lib/reax/Makefile.pgf90
deleted file mode 100644
index dfc17eca11..0000000000
--- a/lib/reax/Makefile.pgf90
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.pgf90
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           pgf90
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.redsky b/lib/reax/Makefile.redsky
deleted file mode 100644
index f51a15d1f1..0000000000
--- a/lib/reax/Makefile.redsky
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.ifort
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           mpif90
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.serial b/lib/reax/Makefile.serial
deleted file mode 120000
index c52fbcb986..0000000000
--- a/lib/reax/Makefile.serial
+++ /dev/null
@@ -1 +0,0 @@
-Makefile.gfortran
\ No newline at end of file
diff --git a/lib/reax/Makefile.tbird b/lib/reax/Makefile.tbird
deleted file mode 100644
index f51a15d1f1..0000000000
--- a/lib/reax/Makefile.tbird
+++ /dev/null
@@ -1,51 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      Fortran Library for Reactive Force Field                           *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
-# *                            and Greg Wagner(SNL)                         * 
-# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.ifort
-
-# ------ FILES ------
-
-SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
-
-HEADERFILES = reax_defs.h *.blk 
-
-# ------ DEFINITIONS ------
-
-LIB = libreax.a
-OBJ =   $(SRC:.F=.o)
-
-# ------ SETTINGS ------
-
-F90 =           mpif90
-F90FLAGS =      -O -fPIC
-ARCHIVE =	ar
-ARCHFLAG =	-rc
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-%.o:%.F $(HEADERFILES)
-	$(F90) $(F90FLAGS) -c $<
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o $(LIB)
diff --git a/lib/reax/README b/lib/reax/README
deleted file mode 100644
index f21a470618..0000000000
--- a/lib/reax/README
+++ /dev/null
@@ -1,78 +0,0 @@
-ReaxFF library
-
-Aidan Thompson, Sandia National Labs
-athomps at sandia.gov
-Jan 2008
-
-This library is an implementation of the ReaxFF potential,
-specifically designed to work with LAMMPS. It is derived from Adri van
-Duin's original serial code, with intervening incarnations in CMDF and
-GRASP.
-
--------------------------------------------------
-
-This directory has source files to build a library that LAMMPS
-links against when using the REAX package.
-
-This library must be built with a F90 compiler, before LAMMPS is
-built, so LAMMPS can link against it.
-
-You can type "make lib-reax" from the src directory to see help on how
-to build this library via make commands, or you can do the same thing
-by typing "python Install.py" from within this directory, or you can
-do it manually by following the instructions below.
-
-Build the library using one of the provided Makefile.* files or create
-your own, specific to your compiler and system.  For example:
-
-make -f Makefile.gfortran
-
-When you are done building this library, two files should
-exist in this directory:
-
-libreax.a		the library LAMMPS will link against
-Makefile.lammps		settings the LAMMPS Makefile will import
-
-Makefile.lammps is created by the make command, by copying one of the
-Makefile.lammps.* files.  See the EXTRAMAKE setting at the top of the
-Makefile.* files.
-
-IMPORTANT: You must examine the final Makefile.lammps to insure it is
-correct for your system, else the LAMMPS build will likely fail.
-
-Makefile.lammps has settings for 3 variables:
-
-user-reax_SYSINC = leave blank for this package
-user-reax_SYSLIB = auxiliary F90 libs needed to link a F90 lib with
-                  a C++ program (LAMMPS) via a C++ compiler
-user-reax_SYSPATH = path(s) to where those libraries are
-
-Because you have a F90 compiler on your system, you should have these
-libraries.  But you will have to figure out which ones are needed and
-where they are.  Examples of common configurations are in the
-Makefile.lammps.* files.
-
--------------------------------------------------
-
-Additional build notes:
-
-The include file reax_defs.h is used by both the ReaxFF library source
-files and the LAMMPS pair_reax.cpp source file (in package src/REAX).
-It contains dimensions of statically-allocated arrays created by the
-ReaxFF library. The size of these arrays must be set small enough to
-avoid exceeding the available machine memory, and large enough to fit
-the actual data generated by ReaxFF. If you change the values in
-reax_defs.h, you must first rebuild the library and then rebuild
-LAMMPS.
-
-This library is called by functions in pair_reax.cpp.  The C++ to
-FORTRAN function calls in pair_reax.cpp assume that FORTRAN object
-names are converted to C object names by appending an underscore
-character. This is generally the case, but on machines that do not
-conform to this convention, you will need to modify either the C++
-code or your compiler settings. The name conversion is handled by the
-preprocessor macro called FORTRAN in the file pair_reax_fortran.h,
-which is included by pair_reax.cpp.  Different definitions of this
-macro can be obtained by adding a machine-specific macro definition to
-the CCFLAGS variable in your your LAMMPS Makefile e.g. -D_IBM. See
-pair_reax_fortran.h for more info.
diff --git a/lib/reax/cbka.blk b/lib/reax/cbka.blk
deleted file mode 100644
index 4dbe0a36c6..0000000000
--- a/lib/reax/cbka.blk
+++ /dev/null
@@ -1,116 +0,0 @@
-#include "reax_defs.h"
-      implicit real*8 (a-h,o-z),integer(i-n) 
-      parameter (nneighmax=NNEIGHMAXDEF)
-      parameter (nat=NATDEF)     !Max number of atoms
-      parameter (nattot=NATTOTDEF)     !Max number of global atoms
-      parameter (nsort=NSORTDEF)    !Max number of atom types
-      parameter (mbond=MBONDDEF)     !Max number of bonds connected to one atom
-      parameter (na1mx3=3*nat) !3*max number of atoms
-      parameter (navib=NAVIBDEF)     !for 2nd derivatives
-      parameter (nbotym=NBOTYMDEF)   !Max number of bond types
-      parameter (nvatym=NVATYMDEF)   !Max number of valency angle types
-      parameter (ntotym=NTOTYMDEF)   !Max number of torsion angle types
-      parameter (nhbtym=NHBTYMDEF)   !Max number of hydrogen bond types
-      parameter (nodmtym=NODMTYMDEF)   !Max number of off-diagonal Morse types
-      parameter (nboallmax=NBOALLMAXDEF)  !Max number of all bonds
-      parameter (nbomax=NBOMAXDEF)  !Max number of bonds
-      parameter (nhbmax=NHBMAXDEF)  !Max number of  hydrogen bonds
-      parameter (nvamax=NVAMAXDEF)  !Max number of valency angles
-      parameter (nopmax=NOPMAXDEF)  !Max number of out of plane angles
-      parameter (ntomax=NTOMAXDEF)  !Max number of torsion angles
-      parameter (npamax=NPAMAXDEF)  !Max number of general parameters in force field
-      parameter (nmolmax=NMOLMAXDEF)  !Max number of molecules in system
-      parameter (nmolset=NMOLSETDEF)  !Max number of molecules in training set
-      parameter (mrestra=MRESTRADEF)     !Max number of restraints
-      parameter (mtreg=MTREGDEF)     !Max number of temperature regimes
-      parameter (mtzone=MTZONEDEF)     !Max number of temperature zones
-      parameter (mvreg=MVREGDEF)     !Max number of volume regimes
-      parameter (mvzone=MVZONEDEF)     !Max number of volume zones
-      parameter (mereg=MEREGDEF)     !Max number of electric field regimes
-      parameter (mezone=MEZONEDEF)     !Max number of electric field zones
-      character*1 qr,qrset,qresi2
-      character*2 qaset,qadd
-      character*3 qresi1
-      character*5 qlabel,qffty,qbgfaxes,qbgfsgn,qresi3
-      character*20 qkeyw
-      character*25 qfile
-      character*40 qffield,qformat,qstrana2
-      character*60 qremark,qremset,qmolset
-      character*200 qstrana1
-      common
-     $/cbka/ dhbdc(nhbmax,3,3),cp(nat,3),
-     $       cadd(nat,3),d2(3*navib,3*navib),
-     $       veladd(3,nat),
-     $       aold(3,nat),dic(3,nat),pvdw1(nsort,nsort),
-     $       pvdw2(nsort,nsort),angimp(nat,6),
-     $       yt(na1mx3),pt(na1mx3),gi(na1mx3),enmolset(nmolset),
-     $       ai(na1mx3),bi(na1mx3),yi(na1mx3),pn(na1mx3),tbo(nat),
-     $       chgbgf(nattot),
-     $       abo2(nat),bor4(nat),bos(nbomax),
-     $       eldef(nat),vradic(nat),
-     $       vmo2(nat),
-     $       ro(nbomax),dbondr(nbomax),
-     $       dbosidr(nbomax),thgo(nopmax),
-     $       elmol(nmolmax),
-     $       elaf(nsort),vpq(nsort),
-     $       rvdw(nsort),alf(nsort),eps(nsort),chat(nsort),
-     $       rcore(nsort,nsort),ecore(nsort,nsort),acore(nsort,nsort),
-     $       vlp2(nsort),
-     $       valp2(nsort),vincr(nsort),
-     $       vval3(nsort),
-     $       vuncor(nbotym),
-     $       vop(nsort),
-     $       sigqeq(nsort),      
-     $       rrcha(mrestra),
-     $       rmstra3(mrestra),      
-     $       rmcha(mrestra),
-     $       rtcha(mrestra),rvcha(mrestra),
-     $       v2bo(ntotym),v3bo(ntotym),
-     $       eel,fctor,elr,
-     $       presx2,presy2,presz2,
-     $       tset2,
-     $       enmol,formol,vvol,tpnrad,
-     $       delvib,
-     $       taut2,tincr,xmasmd,
-     $       gdicmax,parc1,parc2,sumelec,
-     $       xinh,fsnh,vqnh,snh,ham,errnh,sumhe,
-     $       swa,swb2,swc0,swc1,swc2,swc3,swc4,swc5,swc6,
-     $       swc7,plr,endpo2,ccpar,
-     $       c4,estrmin,endpo,accincr,
-     $       endpoold,xadd,yadd,zadd,addist,taddmol,
-     $       Hug_E0, Hug_P0, Hug_V0, xImpVcm, shock_vel,
-     $       shock_z_sep
-      common
-     $/cbka/ 
-     $       ioop(nopmax,9),ifreqset(nmolset),
-     $       ijk(nat,4),icgeopt(nmolset),
-     $       irap(50),irdo(50,2),
-     $       ityadd(nat),
-     $       nmoloo(nat),iradic(nat),idef(nsort),nasort(nsort),
-     $       ibgr1(nattot),ibgr2(nattot),idupc(6),
-     $       imolsta(nat),
-     $       ncent2(nbomax),irads,nrdd,nrddf,nbiolab,nuge,
-     $       nbon2,npar,nodmty,ngnh,irac,nincrop,
-     $       nboty,mdstep,
-     $       nreac,
-     $       nbonop,icelo2,
-     $       iaddfreq,iveladd,invt,
-     $       noop,ndtau,
-     $       nelc3,nfc,nsav2,nmmax,ibh2,
-     $       nmmaxold,nfcold,icellold,imodfile,
-     $       icelo2old,inmov1,inmov2,nchaold,naa,nadattempt,
-     $       nequi,iadj,
-     $       ntest,nmm,
-     $       nmolo5o,nradcount,nmollset,iflga,
-     $       iperiod,ibgfversion,iremark,iconne,
-     $       kx,ky,kz,iexco,iruid,ibity,nvlist,
-     $       ityrad,iredo,iexx,iexy,iexz,ncellopt,
-     $       ndata2,nprob,nit,i5758,ingeo,nmoloold,itemp,
-     $       icgeo,ishock_type,isymm,
-     $       qadd(nat),qlabel(nattot),qffty(nattot),qresi1(nattot),
-     $       qresi2(nattot),qresi3(nattot),
-     $       qremark(20),qformat(20),qr,qffield,
-     $       qstrana1,qstrana2,qmolset(nmolset)
-***********************************************************************
-
-
diff --git a/lib/reax/cbkabo.blk b/lib/reax/cbkabo.blk
deleted file mode 100644
index 957651d002..0000000000
--- a/lib/reax/cbkabo.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkabo/ abo(nat)
-
-
diff --git a/lib/reax/cbkatomcoord.blk b/lib/reax/cbkatomcoord.blk
deleted file mode 100644
index 711fab85a0..0000000000
--- a/lib/reax/cbkatomcoord.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common
-     $/cbkatomcoord/ id(nat,3),xmasat(nat),vel(3,nat),accel(3,nat)
-
diff --git a/lib/reax/cbkbo.blk b/lib/reax/cbkbo.blk
deleted file mode 100644
index 4c7a552c73..0000000000
--- a/lib/reax/cbkbo.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common
-     $/cbkbo/ bo(nbomax)
-
diff --git a/lib/reax/cbkboncor.blk b/lib/reax/cbkboncor.blk
deleted file mode 100644
index 96d89e3a7e..0000000000
--- a/lib/reax/cbkboncor.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      common
-     $/cbkboncor/ dbosindc(nbomax,3,2*mbond+2),dbosidc(nbomax,3,2),
-     $            bo131(nsort),bo132(nsort),bo133(nsort),
-     $            ovc(nbotym),v13cor(nbotym)
-
diff --git a/lib/reax/cbkbopi.blk b/lib/reax/cbkbopi.blk
deleted file mode 100644
index c58ba31306..0000000000
--- a/lib/reax/cbkbopi.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common
-     $/cbkbopi/ bopi(nbomax) 
-
diff --git a/lib/reax/cbkbopi2.blk b/lib/reax/cbkbopi2.blk
deleted file mode 100644
index f150895b05..0000000000
--- a/lib/reax/cbkbopi2.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common
-     $/cbkbopi2/ bopi2(nbomax) 
-
diff --git a/lib/reax/cbkbosi.blk b/lib/reax/cbkbosi.blk
deleted file mode 100644
index 27a73ce884..0000000000
--- a/lib/reax/cbkbosi.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkbosi/ bosi(nbomax) 
-
-
diff --git a/lib/reax/cbkc.blk b/lib/reax/cbkc.blk
deleted file mode 100644
index 2a2519eb2e..0000000000
--- a/lib/reax/cbkc.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      common
-     $/cbkc/ c(nat,3),cglobal(nattot,3),itag(nat),
-     $chgglobal(nattot)
-
-
diff --git a/lib/reax/cbkch.blk b/lib/reax/cbkch.blk
deleted file mode 100644
index e3199934be..0000000000
--- a/lib/reax/cbkch.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkch/ ch(nat)
-
-
diff --git a/lib/reax/cbkcha.blk b/lib/reax/cbkcha.blk
deleted file mode 100644
index 3bcc218711..0000000000
--- a/lib/reax/cbkcha.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      common
-     $/cbkcha/ ech,syscha,chisys
-     $         vfieldx,vfieldy,vfieldz,nmcharge,ioldchg
-
-
diff --git a/lib/reax/cbkcharmol.blk b/lib/reax/cbkcharmol.blk
deleted file mode 100644
index 4ffeaf7d28..0000000000
--- a/lib/reax/cbkcharmol.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkcharmol/ vmcha(nmolmax),
-     $             iat1mc(nmolmax),iat2mc(nmolmax)
-
diff --git a/lib/reax/cbkchb.blk b/lib/reax/cbkchb.blk
deleted file mode 100644
index b725afb662..0000000000
--- a/lib/reax/cbkchb.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common   
-     $/cbkchb/ chi(nsort),eta(nsort),gam(nsort)
-
diff --git a/lib/reax/cbkconst.blk b/lib/reax/cbkconst.blk
deleted file mode 100644
index e23dbbf20f..0000000000
--- a/lib/reax/cbkconst.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-      common
-     $/cbkconst/ dgrrdn,one,half,three,zero,caljou,rgasc,xjouca
-     $           convmd
-
diff --git a/lib/reax/cbkcovbon.blk b/lib/reax/cbkcovbon.blk
deleted file mode 100644
index b37545c152..0000000000
--- a/lib/reax/cbkcovbon.blk
+++ /dev/null
@@ -1,7 +0,0 @@
- 
-       
-      common
-     $/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym),
-     $            psp(nbotym),
-     $            ltripstaball
-
diff --git a/lib/reax/cbkd.blk b/lib/reax/cbkd.blk
deleted file mode 100644
index 4baf7f350e..0000000000
--- a/lib/reax/cbkd.blk
+++ /dev/null
@@ -1,7 +0,0 @@
-      integer Lvirial,Latomvirial
-
-      common
-     $/cbkd/ d(3,nat),estrain(nat)
-
-      common
-     $/cbkvirial/ atomvirial(6,nat),virial(6),Lvirial,Latomvirial
diff --git a/lib/reax/cbkdbodc.blk b/lib/reax/cbkdbodc.blk
deleted file mode 100644
index a3c9722554..0000000000
--- a/lib/reax/cbkdbodc.blk
+++ /dev/null
@@ -1,3 +0,0 @@
-      common
-     $/cbkdbodc/ dbodc(nbomax,3,2)
-
diff --git a/lib/reax/cbkdbopi2ndc.blk b/lib/reax/cbkdbopi2ndc.blk
deleted file mode 100644
index 94fde9fd07..0000000000
--- a/lib/reax/cbkdbopi2ndc.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-       
-       
-      common
-     $/cbkdbopi2ndc/ dbopi2ndc(nbomax,3,2*mbond+2)
-
diff --git a/lib/reax/cbkdbopidc.blk b/lib/reax/cbkdbopidc.blk
deleted file mode 100644
index 559c6a77a1..0000000000
--- a/lib/reax/cbkdbopidc.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/dbopidc/ dbopi2dc(nbomax,3,2),dbopidc(nbomax,3,2)
-
diff --git a/lib/reax/cbkdbopindc.blk b/lib/reax/cbkdbopindc.blk
deleted file mode 100644
index 96285f7c86..0000000000
--- a/lib/reax/cbkdbopindc.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-       
-       
-      common
-     $/dbopindc/ dbopindc(nbomax,3,2*mbond+2)
-
diff --git a/lib/reax/cbkdcell.blk b/lib/reax/cbkdcell.blk
deleted file mode 100644
index c3f22240a6..0000000000
--- a/lib/reax/cbkdcell.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-             
-      common
-     $/cbkdcell/ dcell(3,nat,27)
-
diff --git a/lib/reax/cbkdhdc.blk b/lib/reax/cbkdhdc.blk
deleted file mode 100644
index e5e4638f28..0000000000
--- a/lib/reax/cbkdhdc.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/cbkdhdc/ dhdc(nvamax,3,3)      
-
diff --git a/lib/reax/cbkdistan.blk b/lib/reax/cbkdistan.blk
deleted file mode 100644
index d752173f24..0000000000
--- a/lib/reax/cbkdistan.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkdistan/ axis(3),aaxh,baxh,caxh,iortho
-
-
diff --git a/lib/reax/cbkdrdc.blk b/lib/reax/cbkdrdc.blk
deleted file mode 100644
index 1d5615440e..0000000000
--- a/lib/reax/cbkdrdc.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/cbkdrdc/ drdc(nbomax,3,2)
-
diff --git a/lib/reax/cbkefield.blk b/lib/reax/cbkefield.blk
deleted file mode 100644
index 7991f4b98e..0000000000
--- a/lib/reax/cbkefield.blk
+++ /dev/null
@@ -1,4 +0,0 @@
- 
-      common
-     $/cbkefield/ efix,efiy,efiz,c1
-
diff --git a/lib/reax/cbkenergies.blk b/lib/reax/cbkenergies.blk
deleted file mode 100644
index e0220e88ef..0000000000
--- a/lib/reax/cbkenergies.blk
+++ /dev/null
@@ -1,7 +0,0 @@
- 
-      common
-     $/cbkenergies/ eb,eoop,epen,estrc,deda(3),pressu,
-     $              efi,elp,emol,ea,eres,et,eradbo,
-     $              ev,eco,ecoa,ehb,sw,ew,ep,ekin  
-     
-
diff --git a/lib/reax/cbkeregime.blk b/lib/reax/cbkeregime.blk
deleted file mode 100644
index 198862e5f1..0000000000
--- a/lib/reax/cbkeregime.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      character*5 qetype
-      common
-     $/cbkeregime/ qetype(mereg,mezone),nnereg(mereg),nerc,
-     $             ereg(mereg,mezone),nitec(mereg) 
-
diff --git a/lib/reax/cbkff.blk b/lib/reax/cbkff.blk
deleted file mode 100644
index 36ffceea0c..0000000000
--- a/lib/reax/cbkff.blk
+++ /dev/null
@@ -1,9 +0,0 @@
-      character*2 qas
-      common
-     $/cbkff/ gamcco(nsort,nsort),vpar(npamax),vovun(nsort),
-     $        stlp(nsort),aval(nsort),vlp1(nsort),
-     $        vover(nbotym),valp1(nsort),
-     $        vka(nvatym),qas(nsort),amas(nsort),e1(nbotym),
-     $        valf(nsort),de1(nbotym),swb,nvs(nvatym,3),nso,nvaty
-
-
diff --git a/lib/reax/cbkfftorang.blk b/lib/reax/cbkfftorang.blk
deleted file mode 100644
index 4154e5565d..0000000000
--- a/lib/reax/cbkfftorang.blk
+++ /dev/null
@@ -1,8 +0,0 @@
- 
-       
-       
-       
-      common 
-     $/cbkfftorang/ v4(ntotym),vconj(ntotym),
-     $              v1(ntotym),v2(ntotym),v3(ntotym)     
-
diff --git a/lib/reax/cbkh.blk b/lib/reax/cbkh.blk
deleted file mode 100644
index 7be7c5d7b3..0000000000
--- a/lib/reax/cbkh.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/cbkh/ h(nvamax)     
-
diff --git a/lib/reax/cbkhbond.blk b/lib/reax/cbkhbond.blk
deleted file mode 100644
index 7a071ef096..0000000000
--- a/lib/reax/cbkhbond.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-      common
-       
-     $/cbkhbond/ hhb(nhbmax)
-
diff --git a/lib/reax/cbkia.blk b/lib/reax/cbkia.blk
deleted file mode 100644
index f7ada0e8fd..0000000000
--- a/lib/reax/cbkia.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-       
-       
-      common
-     $/cbkia/ ia(nat,mbond+3),iag(nat,mbond+3)     
-
diff --git a/lib/reax/cbkidbo.blk b/lib/reax/cbkidbo.blk
deleted file mode 100644
index cc3fb49331..0000000000
--- a/lib/reax/cbkidbo.blk
+++ /dev/null
@@ -1,7 +0,0 @@
- 
-       
-                   
-      common
-     $/cbkidbo/ idbo(nbomax,2*mbond+2),dbondc(nbomax,3,2*mbond+2),
-     $          idbo1(nbomax)
-
diff --git a/lib/reax/cbkimove.blk b/lib/reax/cbkimove.blk
deleted file mode 100644
index e65bd01e43..0000000000
--- a/lib/reax/cbkimove.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-       
-      common
-     $/cbkimove/ imove(nattot)
-
-
diff --git a/lib/reax/cbkinit.blk b/lib/reax/cbkinit.blk
deleted file mode 100644
index 45ac3396a0..0000000000
--- a/lib/reax/cbkinit.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-      character*40 qruid
-      common
-     $/cbkinit/ tsetor,nzero,none,ntwo,nthree,qruid,systime,
-     $          ustime,two,pi,avognr,axiss(3),pset,rdndgr
-
diff --git a/lib/reax/cbklonpar.blk b/lib/reax/cbklonpar.blk
deleted file mode 100644
index 016888f286..0000000000
--- a/lib/reax/cbklonpar.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/cbklonpar/ vlp(nat),dvlpdsbo(nat)
-
diff --git a/lib/reax/cbkmolec.blk b/lib/reax/cbkmolec.blk
deleted file mode 100644
index 847ae44edb..0000000000
--- a/lib/reax/cbkmolec.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-             
-          
-      common
-     $/cbkmolec/ nmolat2(nmolmax,nat),elmol2(nmolmax)  
-
diff --git a/lib/reax/cbknmolat.blk b/lib/reax/cbknmolat.blk
deleted file mode 100644
index a89f0f677c..0000000000
--- a/lib/reax/cbknmolat.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-       
-             
-      common
-     $/cbknmolat/ nmolat(nmolmax,nat)       
-
diff --git a/lib/reax/cbknonbon.blk b/lib/reax/cbknonbon.blk
deleted file mode 100644
index c0ec0feaa1..0000000000
--- a/lib/reax/cbknonbon.blk
+++ /dev/null
@@ -1,6 +0,0 @@
- 
-             
-      common
-     $/cbknonbon/ gamwco(nsort,nsort),sw1,p3co(nsort,nsort),
-     $            p2co(nsort,nsort),p1co(nsort,nsort)
-
diff --git a/lib/reax/cbknubon2.blk b/lib/reax/cbknubon2.blk
deleted file mode 100644
index ecc7eafd47..0000000000
--- a/lib/reax/cbknubon2.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-             
-      common
-     $/cbknubon2/ nubon1(nat,mbond), nubon2(nat,mbond)
-
diff --git a/lib/reax/cbknvlbo.blk b/lib/reax/cbknvlbo.blk
deleted file mode 100644
index b9a3791811..0000000000
--- a/lib/reax/cbknvlbo.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbknvlbo/ nvlbo(nneighmax*nat)
-
-
diff --git a/lib/reax/cbknvlown.blk b/lib/reax/cbknvlown.blk
deleted file mode 100644
index d51ce5531f..0000000000
--- a/lib/reax/cbknvlown.blk
+++ /dev/null
@@ -1,2 +0,0 @@
-      common
-     $/cbknvlown/ nvlown(nneighmax*nat)
diff --git a/lib/reax/cbkpairs.blk b/lib/reax/cbkpairs.blk
deleted file mode 100644
index 028b0f2fac..0000000000
--- a/lib/reax/cbkpairs.blk
+++ /dev/null
@@ -1,4 +0,0 @@
-      common
-     $/cbkpairs/ nvl1(nneighmax*nat),nvl2(nneighmax*nat),nvpair,nvlself
-
-
diff --git a/lib/reax/cbkpres.blk b/lib/reax/cbkpres.blk
deleted file mode 100644
index bf14b380c4..0000000000
--- a/lib/reax/cbkpres.blk
+++ /dev/null
@@ -1,4 +0,0 @@
- 
-      common
-     $/cbkpres/ presx,presy,presz
-
diff --git a/lib/reax/cbkqa.blk b/lib/reax/cbkqa.blk
deleted file mode 100644
index 63e88e7411..0000000000
--- a/lib/reax/cbkqa.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      character*2 qa       
-      common
-     $/cbkqa/ qa(nattot)
-
-
diff --git a/lib/reax/cbkrbo.blk b/lib/reax/cbkrbo.blk
deleted file mode 100644
index e9b99f008a..0000000000
--- a/lib/reax/cbkrbo.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-       
-      common
-     $/cbkrbo/ rbo(nbomax),ibsym(nbomax),ib(nbomax,3)
-
diff --git a/lib/reax/cbkrestr.blk b/lib/reax/cbkrestr.blk
deleted file mode 100644
index 15169677e4..0000000000
--- a/lib/reax/cbkrestr.blk
+++ /dev/null
@@ -1,12 +0,0 @@
-      common
-     $/cbkrestr/ vkrv(mrestra),vrstra(mrestra),vkr2v(mrestra),
-     $           dismacen(mrestra),rmstra1(mrestra),
-     $           rrstra(mrestra),vkrst2(mrestra),
-     $           rmstra2(mrestra),rmstrax(mrestra),rmstray(mrestra),    
-     $           rmstraz(mrestra),cmo(nat,3),vmo1(nat),trstra(mrestra),
-     $           vkrt(mrestra),vkr2t(mrestra),vkrstr(mrestra),
-     $           irstrav(mrestra,3),irstra(mrestra,2),itend(mrestra),
-     $           irstram(mrestra,5),itstart(mrestra),irstrat(mrestra,4),
-     $           imorph
-
-
diff --git a/lib/reax/cbksrtbon1.blk b/lib/reax/cbksrtbon1.blk
deleted file mode 100644
index 9a4d425e18..0000000000
--- a/lib/reax/cbksrtbon1.blk
+++ /dev/null
@@ -1,13 +0,0 @@
-      character*60 qmol
-      common
-     $/cbksrtbon1/ dbodr(nbomax),dbopidr(nbomax),
-     $             dbopi2dr(nbomax),
-     $             rob1(nsort,nsort),rob2(nsort,nsort),
-     $             rob3(nsort,nsort),
-     $             rat(nsort),rapt(nsort),vnq(nsort),bom(nbotym),
-     $             pdp(nbotym),ptp(nbotym),pdo(nbotym),
-     $             popi(nbotym),bop1(nbotym),bop2(nbotym),cutoff,
-     $             nbs(nbotym,2),
-     $             nsbma2,nsbmax,nboty2,nbonall,qfile(nmolset),qmol
-
-
diff --git a/lib/reax/cbksrthb.blk b/lib/reax/cbksrthb.blk
deleted file mode 100644
index ad035f6c05..0000000000
--- a/lib/reax/cbksrthb.blk
+++ /dev/null
@@ -1,10 +0,0 @@
- 
-       
-      common
-     $/cbksrthb/ vhb1(nhbtym),vhb2(nhbtym),rhb(nhbtym),
-     $           dehb(nhbtym),ihb(nhbmax,8),nhb,
-     $           nphb(nsort),nhbs(nhbtym,3),nhbty,hbcut,
-     $           lhbnew
-
-
-
diff --git a/lib/reax/cbktorang.blk b/lib/reax/cbktorang.blk
deleted file mode 100644
index 3e8c94fd5f..0000000000
--- a/lib/reax/cbktorang.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-             
-      common
-     $/cbktorang/  dargtdc(ntomax,3,4),thg(ntomax)
-
diff --git a/lib/reax/cbktorsion.blk b/lib/reax/cbktorsion.blk
deleted file mode 100644
index 30f984b7df..0000000000
--- a/lib/reax/cbktorsion.blk
+++ /dev/null
@@ -1,7 +0,0 @@
- 
-       
-              
-      common
-     $/cbktorsion/ nts(ntotym,4),ntoty,ntor,it(ntomax,11)
-     
-
diff --git a/lib/reax/cbktregime.blk b/lib/reax/cbktregime.blk
deleted file mode 100644
index 06df64e192..0000000000
--- a/lib/reax/cbktregime.blk
+++ /dev/null
@@ -1,8 +0,0 @@
-      common
-     $/cbktregime/ dttreg(mtreg,mtzone),tdamptreg(mtreg,mtzone),
-     $             ia1treg(mtreg,mtzone),ia2treg(mtreg,mtzone), 
-     $             tsettreg(mtreg,mtzone),nntreg(mtreg),ittc(mtreg),
-     $             nittc(mtreg),ifieldz,ifieldx,ifieldy,
-     $             nrestra,nrestram,nrestrat,nrestrav,ntrc
-
-
diff --git a/lib/reax/cbkvalence.blk b/lib/reax/cbkvalence.blk
deleted file mode 100644
index 3e7bee9b60..0000000000
--- a/lib/reax/cbkvalence.blk
+++ /dev/null
@@ -1,5 +0,0 @@
- 
-             
-      common
-     $/cbkvalence/ nval,iv(nvamax,6)
-
diff --git a/lib/reax/cbkvregime.blk b/lib/reax/cbkvregime.blk
deleted file mode 100644
index ed2f5a45e6..0000000000
--- a/lib/reax/cbkvregime.blk
+++ /dev/null
@@ -1,7 +0,0 @@
-      character*5 qvtype             
-      common
-     $/cbkvregime/ ivsca(mvreg,mvzone),dvvreg(mvreg,mvzone),
-     $             nnvreg(mvreg),invrc,nitvc(mvreg),
-     $             qvtype(mvreg,mvzone)
-
-
diff --git a/lib/reax/cellcoord.blk b/lib/reax/cellcoord.blk
deleted file mode 100644
index 3cbee22656..0000000000
--- a/lib/reax/cellcoord.blk
+++ /dev/null
@@ -1,4 +0,0 @@
- 
-      common
-     $/cellcoord/ tm11,tm21,tm31,tm22,tm32,tm33,angle(3),angles(3)
-
diff --git a/lib/reax/control.blk b/lib/reax/control.blk
deleted file mode 100644
index 4e84f85b9e..0000000000
--- a/lib/reax/control.blk
+++ /dev/null
@@ -1,12 +0,0 @@
-      common
-     $/control/ vrange,cutof2,cutof3,vlbora,tstep,range,taut,volcha,
-     $          axis1,axis2,axis3,taup,
-     $          icpres,nmethod,noutpt,inpt,napp,ianaly,ncha2,
-     $          nrand,ntscale,itstep,ndebug,icentr,itrout,
-     $          nchaudixmolo,itrans,nsav,
-     $          nrep1,ncontrol,nhop2,nsav3,ngeofor,ifreq,
-     $          nprevrun,maxstp,nvel,nsurp,ncons,
-     $          ncha,icell,imolde,nchaud
-*********************************************************************************
-
-
diff --git a/lib/reax/opt.blk b/lib/reax/opt.blk
deleted file mode 100644
index c72df23d5c..0000000000
--- a/lib/reax/opt.blk
+++ /dev/null
@@ -1,23 +0,0 @@
-      parameter (maxdat=5000)
-      parameter (maxmdat=2500)
-      parameter (maxkop=2500)
-      character*80 qff
-      character*60 qmdat
-      character*100 qdatid
-      character*2 qas2
-      common
-     $/opt/    fpar(7,nvatym,40),datopt(maxdat),caldat(maxdat),
-     $         compdat(maxdat),weightdat(maxdat),
-     $         devi(maxdat),vkop(maxkop),devkop(maxkop),sdy(3),
-     $         valpar,valnew,change,vchange,
-     $         molin(maxmdat,nsort),
-     $         iboo(nbotym,2),idmo(nodmtym,2),ivao(nvatym,5),
-     $         itoo(ntotym,7),ihbo(nhbtym,5),iheada(maxmdat),
-     $         ndatm(maxmdat),iheada2(maxmdat),ichn(3),
-     $         ikop1(maxkop),ikop2(maxkop),idat(maxdat),mu1(maxkop),
-     $         mu2(maxkop),
-     $         ndata,imam,iopt,iheatf,nkop,iagain,
-     $         qdatid(maxdat),qmdat(maxmdat),qff(250),qas2(nsort)
-***********************************************************************
-
-
diff --git a/lib/reax/reax_charges.F b/lib/reax/reax_charges.F
deleted file mode 100644
index 5815501a29..0000000000
--- a/lib/reax/reax_charges.F
+++ /dev/null
@@ -1,85 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-**********************************************************************
-************************************************************************
-
-      subroutine taper(r,r2)
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkconst.blk"
-#include "cbkenergies.blk"
-#include "cbkinit.blk"
-#include "cbknonbon.blk"
-************************************************************************
-*                                                                      *
-*     Taper function for Coulomb interaction                           *
-*                                                                      *
-************************************************************************
-      r3=r2*r
-      SW=SWC7*R3*R3*R+SWC6*R3*R3+SWC5*R3*R2+SWC4*R2*R2+SWC3*R3+SWC2*R2+
-     $SWC1*R+SWC0
-      SW1=7.0D0*SWC7*R3*R3+6.0D0*SWC6*R3*R2+5.0D0*SWC5*R2*R2+
-     $4.0D0*SWC4*R3+THREE*SWC3*R2+TWO*SWC2*R+SWC1
-      return
-      end
-************************************************************************
-************************************************************************
-
-      subroutine tap7th
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkff.blk"
-#include "cbkh.blk"
-#include "control.blk"
-
-************************************************************************
-*                                                                      *
-*     7th order taper function setup                                   *
-*                                                                      *
-************************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In tap7th'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      D1=SWB-SWA
-      D7=D1**7.0D0
-      SWA2=SWA*SWA
-      SWA3=SWA2*SWA
-      SWB2=SWB*SWB
-      SWB3=SWB2*SWB
- 
-************************************************************************
-*     7th order taper function                                         *
-************************************************************************
- 
-      SWC7=  20.0D0/D7
-      SWC6= -70.0D0*(SWA+SWB)/D7
-      SWC5=  84.0D0*(SWA2+3.0D0*SWA*SWB+SWB2)/D7
-      SWC4= -35.0D0*(SWA3+9.0D0*SWA2*SWB+9.0D0*SWA*SWB2+SWB3)/D7
-      SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7
-      SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7
-      SWC1= 140.0D0*SWA3*SWB3/D7
-      SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2-
-     $7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7
- 
-      return
-      END
diff --git a/lib/reax/reax_connect.F b/lib/reax/reax_connect.F
deleted file mode 100644
index e77875124f..0000000000
--- a/lib/reax/reax_connect.F
+++ /dev/null
@@ -1,1547 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-**********************************************************************
-********************************************************************** 
-
-      subroutine srtatom
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkatomcoord.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkqa.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-********************************************************************** 
-*                                                                    *
-*     Determine atom types in system                                 *
-*                                                                    *
-********************************************************************** 
-*     Requires the following variables
-*     ndebug - opt.blk; determines whether to debug or not; everywhere
-*     xmasmd - cbka.blk; some sort of atmoic mass?; srtatom, reac.f
-*     molin - opt.blk; keeps info on?; srtatom
-*     nso - cbka.blk; number of atoms?; srtatom, inout.f
-*     nprob - cbka.blk; does?; connect.f, inout.f, reac.f
-*     nasort - cbka.blk; a sorting array; srtatom
-*     ia - cbka.blk; atom numbers?; poten.f, inout.f, connect.f, charges.f
-*     iag - cbka.blk; ; connect.f, inout.f, poten.f, reac.f
-*     xmasat - cbka.blk; does?; srtatom, reac.f
-*     amas - cbka.blk; ? ; srtatom, ffinpt, molanal, ovcor
-*     qa - cbka.blk; some sort of error statement variable?; srtatom, srtbon1, inout.f, radbo
-*     
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srtatom'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      xmasmd=0.0
-      do i1=1,nso
-      molin(nprob,i1)=0
-      nasort(i1)=0
-      end do
-      do i1=1,na
-      ia(i1,1)=0
-      iag(i1,1)=0
-      do i2=1,nso
-      if (qa(i1).eq.qas(i2)) then
-      ia(i1,1)=i2
-      iag(i1,1)=i2
-      molin(nprob,i2)=molin(nprob,i2)+1
-      xmasat(i1)=amas(i2)
-      xmasmd=xmasmd+amas(i2)
-      nasort(i2)=nasort(i2)+1
-      end if
-      end do
-      if (ia(i1,1).eq.0) then
-      write (*,*)'Unknown atom type: ',qa(i1)
-      stop 'Unknown atom type'
-      end if
-      end do
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine molec
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkdcell.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkmolec.blk"
-#include "cbknmolat.blk"
-#include "control.blk"
-#include "small.blk"
-      dimension nmolo2(nat),iseen(nmolmax),isee2(nmolmax)
-********************************************************************** 
-*                                                                    *
-*     Determine changes in molecules                                 *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In molec'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      npreac=0
-
-      do i1=1,nmolo
-      natmol=0
-      do i2=1,na
-      if (ia(i2,3+mbond).eq.i1) then
-      natmol=natmol+1
-      nmolat(i1,natmol+1)=i2
-      end if
-      end do
-      nmolat(i1,1)=natmol
-      end do
-
-      if (nmolo5.lt.nmolo5o) nradcount=0     !reset reaction counter
-      do i1=1,nmolo5
-      natmol=0
-      do i2=1,na
-      if (iag(i2,3+mbond).eq.i1) then
-      natmol=natmol+1
-      nmolat2(i1,natmol+1)=i2
-      end if
-      end do
-      nmolat2(i1,1)=natmol
-      end do
-      nmolo5o=nmolo5
-
-      do i1=nmolo+1,nmoloold
-      do i2=1,nmolat(i1,1)
-      nmolat(i1,1+i2)=0
-      end do
-      nmolat(i1,1)=0
-      end do
-
-      do i1=1,nmolo
-      elmol(i1)=0.0
-      do i2=1,nmolat(i1,1)
-      ihu=nmolat(i1,i2+1)
-      ity=ia(ihu,1)
-      elmol(i1)=elmol(i1)+stlp(ity)
-      end do
-      end do
- 
-      do i1=1,nmolo5
-      elmol2(i1)=0.0
-      do i2=1,nmolat2(i1,1)
-      ihu=nmolat2(i1,i2+1)
-      ity=iag(ihu,1)
-      elmol2(i1)=elmol2(i1)+stlp(ity)
-      end do
-      end do
- 
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine dista2 (n1,n2,dista,dx,dy,dz)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-********************************************************************** 
-*                                                                    *
-*     Determine interatomic distances                                *
-*                                                                    *
-********************************************************************** 
-c$$$*     if (ndebug.eq.1) then
-c$$$C*     open (65,file='fort.65',status='unknown',access='append')
-c$$$*     write (65,*) 'In dista2'
-c$$$*     call timer(65)
-c$$$*     close (65)
-c$$$*     end if
-      
-      dx=c(n1,1)-c(n2,1)
-      dy=c(n1,2)-c(n2,2)
-      dz=c(n1,3)-c(n2,3)
-      dista=sqrt(dx*dx+dy*dy+dz*dz)
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkbosi.blk"
-#include "cbkbopi.blk"
-#include "cbkbopi2.blk"
-#include "cbkc.blk"
-#include "cbkch.blk"
-#include "cbkconst.blk"
-#include "cbkdbopidc.blk"
-#include "cbkdrdc.blk"
-#include "cbkia.blk"
-#include "cbknubon2.blk"
-#include "cbknvlbo.blk"
-#include "cbkpairs.blk"
-#include "cbknvlown.blk"
-#include "cbkqa.blk"
-#include "cbkrbo.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkdbodc.blk"
-#include "cbksrtbon1.blk"
-#include "cbkff.blk"
-#include "cbksrthb.blk"
-#include "cbkcovbon.blk"
-      logical found
-      integer nboncol(nboallmax)
-      integer iball(nboallmax,3)
-
-********************************************************************** 
-*                                                                    *
-*     Determine connections within the molecule                      *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srtbon1'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-c Transfer hbcut, lhbnew, and ltripstaball from C++ calling function
-      hbcut = hbcut_in
-      lhbnew = lhbnew_in
-      ltripstaball = ltripstaball_in
-
-      do i1=1,na
-      abo(i1)=0.0d0
-      end do
-      nbonall=0
-      nbon2=0
-      nsbmax=0
-      nsbma2=0
-
-      if (imolde.eq.0) then
-
-      nmolo=0
-      nmolo5=0
-      end if
-      if (imolde.eq.0) then
-      do i1=1,na
-      do i2=2,mbond+3
-      ia(i1,i2)=0
-      iag(i1,i2)=0
-      end do
-      end do
-     
-      else
-
-      do i1=1,na
-      do i2=2,mbond+2
-      ia(i1,i2)=0
-      iag(i1,i2)=0
-      end do
-      end do
-
-      end if
-
-      do i1=1,na
-      do i2=1,mbond
-      nubon1(i1,i2)=0
-      nubon2(i1,i2)=0
-      end do
-      end do
-
-* First detect all bonds and create preliminary list
- 
-      do 11 ivl=1,nvpair
-      if (nvlbo(ivl).eq.0) goto 11  !not in bond order range
-      i1=nvl1(ivl)
-      i2=nvl2(ivl)
-      call dista2(i1,i2,dis,dxm,dym,dzm)
-      ih1=ia(i1,1)
-      ih2=ia(i2,1)
-      disdx=dxm/dis
-      disdy=dym/dis
-      disdz=dzm/dis
-      itype=0
-      if (ih1.gt.ih2) then
-      ih1=ia(i2,1)
-      ih2=ia(i1,1)
-      end if
-      do i3=1,nboty2
-      if (ih1.eq.nbs(i3,1).and.ih2.eq.nbs(i3,2)) itype=i3
-      end do
-      if (itype.eq.0.and.rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
-c$$$      call mdsav(1,qfile(nprob))
-      write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown bond in molecule'
-      stop 
-      end if
-
-      rhulp=dis/rob1(ih1,ih2)
- 
-********************************************************************** 
-*                                                                    *
-*     Determine bond orders                                          *
-*                                                                    *
-********************************************************************** 
-      rh2=zero
-      rh2p=zero
-      rh2pp=zero
-      ehulp=zero
-      ehulpp=zero
-      ehulppp=zero
-      if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then
-      rhulp2=dis/rob2(ih1,ih2)
-      rh2p=rhulp2**ptp(itype)
-      ehulpp=exp(pdp(itype)*rh2p)
-      end if
-      if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then
-      rhulp3=dis/rob3(ih1,ih2)
-      rh2pp=rhulp3**popi(itype)
-      ehulppp=exp(pdo(itype)*rh2pp)
-      end if
-
-      if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
-      rh2=rhulp**bop2(itype)
-      ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2)
-      end if
-
-      bor=ehulp+ehulpp+ehulppp
-
-      j1=i1
-      j2=i2
-
-********************************************************************** 
-*                                                                    *
-*     Determine bond orders                                          *
-*                                                                    *
-********************************************************************** 
-      if (bor.gt.cutoff) then
-      nbonall=nbonall+1
-      if (nbonall.gt.nboallmax) then 
-      write (6,*)'nbonall = ',nbonall,
-     $ ' reax_defs.h::NBOALLMAXDEF = ',NBOALLMAXDEF,
-     $     ' after',ivl, ' of ',nvpair,' pairs completed.' 
-      stop 'Too many bonds; maybe wrong cell parameters.'
-      end if
-      iball(nbonall,1)=itype
-      iball(nbonall,2)=j1
-      iball(nbonall,3)=j2
-
-      ia(i1,2)=ia(i1,2)+1
-      if (ia(i1,2).gt.mbond) then 
-         write (6,*)'ia(i1,2) = ',ia(i1,2),
-     $        ' reax_defs.h::MBONDDEF = ',MBONDDEF,
-     $        ' after',ivl, ' of ',nvpair,' pairs completed.' 
-         stop 'Too many bonds on atom. Increase MBONDDEF'
-      end if
-
-      if (i1.ne.i2) then
-         ia(i2,2)=ia(i2,2)+1
-         if (ia(i2,2).gt.mbond) then 
-            write (6,*)'ia(i1,2) = ',ia(i1,2),
-     $           ' reax_defs.h::MBONDDEF = ',MBONDDEF,
-     $           ' after',ivl, ' of ',nvpair,' pairs completed.' 
-            stop 'Too many bonds on atom. Increase MBONDDEF'
-         end if
-      endif
-
-      ia(i1,ia(i1,2)+2)=i2 
-      ia(i2,ia(i2,2)+2)=i1 
-      if (abs(de1(iball(nbonall,1))).gt.-0.01) then
-      nubon2(i1,ia(i1,2))=nbonall
-      nubon2(i2,ia(i2,2))=nbonall
-      else
-      nbonall=nbonall-1      !Inorganics
-      end if
-      end if
- 11   continue
-
-********************************************************************** 
-*                                                                    *
-*     lprune controls level of bond-pruning performed to increase    *
-*     performance. For correct results, it should be set to 4.       *
-*     However, making it smaller can speed up                        *
-*     force calculation and may not have a big effect on forces.     *
-*     Setting it to 0 turns off pruning, useful for debugging.       *
-*                                                                    *
-********************************************************************** 
-********************************************************************* 
-*                                                                    *
-*     lhb controls whether or not to unprune ghost bonds that        *
-*     may possibly form ghost hydrogen bonds.                        *
-*     Setting it to 1 causes unpruning, and so is the safe option.   *
-*     If lprune = 0, then pruning is not used, results are exact     *
-*     and lhb has no effect.                                         *
-*                                                                    *
-********************************************************************** 
-      if (lprune .gt. 0) then
-********************************************************************** 
-*                                                                    *
-*     Eliminate bonds that are not in 1-6 interaction                *
-*     with local atom, or closer.                                    *
-*     Need additional sweep to catch possible hydrogen bonds         *
-*                                                                    *
-********************************************************************** 
-
-      ntmp0 = 0
-      ntmp1 = 0
-      ntmp2 = 0
-      ntmp3 = 0
-      ntmp4 = 0
-      ntmp5 = 0
-      ntmp6 = 0
-      ntmphb = 0
-
-* color 1 are bonds with two local atoms
-* color 2 are bonds with one local atom
-* color 3 are bonds adjacent to bond with one local atom
-
-      do i1 = 1,nbonall
-         if (iball(i1,2).le.na_local) then
-            if (iball(i1,3).le.na_local) then
-               nboncol(i1) = 1
-               ntmp1 = ntmp1+1
-            else
-               nboncol(i1) = 2
-               ntmp2 = ntmp2+1
-            endif
-         else if (iball(i1,3).le.na_local) then
-            nboncol(i1) = 2
-            ntmp2 = ntmp2+1
-         else
-            nboncol(i1) = 0
-         endif
-      end do
-
-      if (lprune .ge. 3) then
-      do i1 = 1,nbonall
-         if (nboncol(i1).eq.2) then
-            if (iball(i1,2).le.na_local) then
-               i3=iball(i1,3)
-            else
-               i3=iball(i1,2)
-            endif
-           
-            do i4 = 1,ia(i3,2)
-               i5=nubon2(i3,i4)
-               if (nboncol(i5).eq.0) then
-                  nboncol(i5)=3
-                  ntmp3 = ntmp3+1
-               endif
-            end do
-         endif
-      end do
-      endif
-* color 4 bonds are part of a 1-4 interaction with local atom
-
-      if (lprune .ge. 4) then
-      do i1 = 1,nbonall
-         if (nboncol(i1).eq.3) then
-* One end definitely has a bond of color 2
-* Find it and color bonds on other end 4
-            i3=iball(i1,2)
-            i3b=0
-            do i4 = 1,ia(i3,2)
-               i5=nubon2(i3,i4)
-               if (nboncol(i5).eq.2) then
-                  i3b=iball(i1,3)
-               endif
-            end do
-
-            if (i3b.eq.0) then
-               i3=iball(i1,3)
-               i3b=0
-               do i4 = 1,ia(i3,2)
-                  i5=nubon2(i3,i4)
-                  if (nboncol(i5).eq.2) then
-                     i3b=iball(i1,2)
-                  endif
-               end do
-            endif
-
-            if (i3b.eq.0) then
-               stop 'Could not find color 2 from color 3 bond'
-            endif
-
-            do i4 = 1,ia(i3b,2)
-               i5=nubon2(i3b,i4)
-               if (nboncol(i5).eq.0) then
-                  nboncol(i5)=4
-                  ntmp4 = ntmp4+1
-               endif
-            end do
-           
-         endif
-      end do
-      endif
-
-* color 5 bonds are part of a 1-5 interaction with local atom
-
-      if (lprune .ge. 5) then
-      do i1 = 1,nbonall
-         if (nboncol(i1).eq.4) then
-* One end definitely has a bond of color 3
-* Find it and color bonds on other end 5
-            i3=iball(i1,2)
-            i3b=0
-            do i4 = 1,ia(i3,2)
-               i5=nubon2(i3,i4)
-               if (nboncol(i5).eq.3) then
-                  i3b=iball(i1,3)
-               endif
-            end do
-
-            if (i3b.eq.0) then
-               i3=iball(i1,3)
-               i3b=0
-               do i4 = 1,ia(i3,2)
-                  i5=nubon2(i3,i4)
-                  if (nboncol(i5).eq.3) then
-                     i3b=iball(i1,2)
-                  endif
-               end do
-            endif
-
-            if (i3b.eq.0) then
-               stop 'Could not find color 3 from color 4 bond'
-            endif
-
-            do i4 = 1,ia(i3b,2)
-               i5=nubon2(i3b,i4)
-               if (nboncol(i5).eq.0) then
-                  nboncol(i5)=5
-                  ntmp5 = ntmp5+1
-               endif
-            end do
-           
-         endif
-      end do
-      endif
-
-* color 6 bonds are part of a 1-6 interaction with local atom
-
-      if (lprune .ge. 6) then
-      do i1 = 1,nbonall
-         if (nboncol(i1).eq.5) then
-* One end definitely has a bond of color 4
-* Find it and color bonds on other end 6
-            i3=iball(i1,2)
-            i3b=0
-            do i4 = 1,ia(i3,2)
-               i5=nubon2(i3,i4)
-               if (nboncol(i5).eq.4) then
-                  i3b=iball(i1,3)
-               endif
-            end do
-
-            if (i3b.eq.0) then
-               i3=iball(i1,3)
-               i3b=0
-               do i4 = 1,ia(i3,2)
-                  i5=nubon2(i3,i4)
-                  if (nboncol(i5).eq.4) then
-                     i3b=iball(i1,2)
-                  endif
-               end do
-            endif
-
-            if (i3b.eq.0) then
-               stop 'Could not find color 4 from color 5 bond'
-            endif
-
-            do i4 = 1,ia(i3b,2)
-               i5=nubon2(i3b,i4)
-               if (nboncol(i5).eq.0) then
-                  nboncol(i5)=6
-                  ntmp6 = ntmp6+1
-               endif
-            end do
-           
-         endif
-      end do
-      endif
-
-* Catch all the possible hydrogen bonds
-* This section replicates the logic used in srthb()
-      if (lhb .eq. 1) then
-c  Outer loop must be Verlet list, because ia() does not store Verlet entries,
-c  but it does store bond entries in nubon2()
-      do ivl=1,nvpair    !Use Verlet-list to find donor-acceptor pairs
-
-      j1=nvl1(ivl)
-      j2=nvl2(ivl)
-      ihhb1=nphb(ia(j1,1))
-      ihhb2=nphb(ia(j2,1))
-
-      if (ihhb1.gt.ihhb2) then        !Make j1 donor(H) atom and j2 acceptor(O) atom
-      j2=nvl1(ivl)
-      j1=nvl2(ivl)
-      ihhb1=nphb(ia(j1,1))
-      ihhb2=nphb(ia(j2,1))
-      end if
-
-*     Only need to compute bonds where j1 is local
-      if (j1 .le. na_local) then
-
-      if (ihhb1.eq.1.and.ihhb2.eq.2) then
-         call dista2(j1,j2,dishb,dxm,dym,dzm)
-         if (dishb.lt.hbcut) then
-            do i23=1,ia(j1,2)   !Search for acceptor atoms bound to donor atom
-               if (nboncol(nubon2(j1,i23)).eq.0) then
-                  j3=ia(j1,2+i23)
-                  if (nphb(ia(j3,1)).eq.2.and.j3.ne.j2) then
-                     nboncol(nubon2(j1,i23))=-1
-                     ntmphb = ntmphb+1
-                  endif
-               endif
-            end do
-         end if
-      end if
-      end if
-      end do
-      end if
-
-* Compact the list, removing all uncolored bonds
-
-      nbon = 0
-      do i1 = 1,nbonall
-         if (nboncol(i1).eq.0) then
-            ntmp0=ntmp0+1
-         else
-            nbon = nbon+1
-
-            if (nbon.gt.nbomax) then 
-               write (6,*)nbon,nbomax
-               write (6,*)'nbon = ',nbon,' reax_defs.h::NBOMAXDEF = ',
-     $              NBOMAXDEF,' after',i1, ' of ',nbonall,
-     $              ' initial bonds completed.' 
-               stop 'Too many pruned bonds; increase NBOMAXDEF'
-            end if
-
-
-            ib(nbon,1) = iball(i1,1)
-            ib(nbon,2) = iball(i1,2)
-            ib(nbon,3) = iball(i1,3)
-         endif
-      end do
-
-********************************************************************** 
-*                                                                    *
-*     Do not perform ghost-bond pruning                              *
-*                                                                    *
-********************************************************************** 
-
-      else
-
-      nbon = 0
-      do i1 = 1,nbonall
-         nbon = nbon+1
-
-         if (nbon.gt.nbomax) then 
-            write (6,*)nbon,nbomax
-            write (6,*)'nbon = ',nbon,' reax_defs.h::NBOMAXDEF = ',
-     $           NBOMAXDEF,' after',i1, ' of ',nbonall,
-     $           ' initial bonds completed.' 
-            stop 'Too many pruned bonds; increase NBOMAXDEF'
-         end if
-
-         ib(nbon,1) = iball(i1,1)
-         ib(nbon,2) = iball(i1,2)
-         ib(nbon,3) = iball(i1,3)
-      end do
-
-      endif
-
-      do i1=1,na
-      do i2=2,mbond+2
-      ia(i1,i2)=0
-      iag(i1,i2)=0
-      end do
-      end do
-
-* Generate full set of bond data structures
-
-      do 10 i0 = 1,nbon
-      i1 = ib(i0,2)
-      i2 = ib(i0,3)
-      call dista2(i1,i2,dis,dxm,dym,dzm)
-*     do 10 i1=1,na-1
-*     do 10 i2=i1+1,na
-*     call dista2(i1,i2,dis,dxm,dym,dzm)
-      ih1=ia(i1,1)
-      ih2=ia(i2,1)
-*     if (dis.gt.5.0*rob) goto 10
-      disdx=dxm/dis
-      disdy=dym/dis
-      disdz=dzm/dis
-      itype=0
-      if (ih1.gt.ih2) then
-      ih1=ia(i2,1)
-      ih2=ia(i1,1)
-      end if
-      do i3=1,nboty2
-      if (ih1.eq.nbs(i3,1).and.ih2.eq.nbs(i3,2)) itype=i3
-      end do
-      if (itype.eq.0.and.rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
-c$$$      call mdsav(1,qfile(nprob))
-      write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown bond in molecule'
-      stop 
-      end if
-
-      rhulp=dis/rob1(ih1,ih2)
- 
-********************************************************************** 
-*                                                                    *
-*     Determine bond orders                                          *
-*                                                                    *
-********************************************************************** 
-      rh2=zero
-      rh2p=zero
-      rh2pp=zero
-      ehulp=zero
-      ehulpp=zero
-      ehulppp=zero
-      if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then
-      rhulp2=dis/rob2(ih1,ih2)
-      rh2p=rhulp2**ptp(itype)
-      ehulpp=exp(pdp(itype)*rh2p)
-      end if
-      if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then
-      rhulp3=dis/rob3(ih1,ih2)
-      rh2pp=rhulp3**popi(itype)
-      ehulppp=exp(pdo(itype)*rh2pp)
-      end if
-
-      if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
-      rh2=rhulp**bop2(itype)
-      ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2)
-      end if
-
-      bor=ehulp+ehulpp+ehulppp
-      borsi=ehulp
-      borpi=ehulpp
-      borpi2=ehulppp
-      dbordrob=bop2(itype)*bop1(itype)*rh2*(1.0/dis)*ehulp+
-     $ptp(itype)*pdp(itype)*rh2p*(1.0/dis)*ehulpp+
-     $popi(itype)*pdo(itype)*rh2pp*(1.0/dis)*ehulppp
-      dborsidrob=bop2(itype)*bop1(itype)*rh2*(1.0/dis)*ehulp
-      dborpidrob=ptp(itype)*pdp(itype)*rh2p*(1.0/dis)*ehulpp
-      dborpi2drob=popi(itype)*pdo(itype)*rh2pp*(1.0/dis)*ehulppp
-     
-      nbon2=nbon2+1
-      j1=i1
-      j2=i2
-
-********************************************************************** 
-*                                                                    *
-*     Determine bond orders                                          *
-*                                                                    *
-********************************************************************** 
-      ib(i0,1)=itype
-      ib(i0,2)=j1
-      ib(i0,3)=j2
-      ibsym(i0)=ivl
-      drdc(i0,1,1)=disdx
-      drdc(i0,2,1)=disdy
-      drdc(i0,3,1)=disdz
-      drdc(i0,1,2)=-disdx
-      drdc(i0,2,2)=-disdy
-      drdc(i0,3,2)=-disdz
-      abo(i1)=abo(i1)+bor-cutoff
-      if (i1.ne.i2) abo(i2)=abo(i2)+bor-cutoff
-      bo(i0)=bor-cutoff
-      bos(i0)=bor-cutoff
-      bosi(i0)=borsi-cutoff
-      bopi(i0)=borpi
-      bopi2(i0)=borpi2
-      rbo(i0)=dis
-      dbodr(i0)=dbordrob
-*     dbosidr(i0)=dborsidrob
-      dbopidr(i0)=dborpidrob
-      dbopi2dr(i0)=dborpi2drob
-      dbodc(i0,1,1)=dbodr(i0)*drdc(i0,1,1)
-      dbodc(i0,2,1)=dbodr(i0)*drdc(i0,2,1)
-      dbodc(i0,3,1)=dbodr(i0)*drdc(i0,3,1)
-      dbodc(i0,1,2)=dbodr(i0)*drdc(i0,1,2)
-      dbodc(i0,2,2)=dbodr(i0)*drdc(i0,2,2)
-      dbodc(i0,3,2)=dbodr(i0)*drdc(i0,3,2)
-*     dbosidc(i0,1,1)=dbosidr(i0)*drdc(i0,1,1)
-*     dbosidc(i0,2,1)=dbosidr(i0)*drdc(i0,2,1)
-*     dbosidc(i0,3,1)=dbosidr(i0)*drdc(i0,3,1)
-*     dbosidc(i0,1,2)=dbosidr(i0)*drdc(i0,1,2)
-*     dbosidc(i0,2,2)=dbosidr(i0)*drdc(i0,2,2)
-*     dbosidc(i0,3,2)=dbosidr(i0)*drdc(i0,3,2)
-      dbopidc(i0,1,1)=dbopidr(i0)*drdc(i0,1,1)
-      dbopidc(i0,2,1)=dbopidr(i0)*drdc(i0,2,1)
-      dbopidc(i0,3,1)=dbopidr(i0)*drdc(i0,3,1)
-      dbopidc(i0,1,2)=dbopidr(i0)*drdc(i0,1,2)
-      dbopidc(i0,2,2)=dbopidr(i0)*drdc(i0,2,2)
-      dbopidc(i0,3,2)=dbopidr(i0)*drdc(i0,3,2)
-      dbopi2dc(i0,1,1)=dbopi2dr(i0)*drdc(i0,1,1)
-      dbopi2dc(i0,2,1)=dbopi2dr(i0)*drdc(i0,2,1)
-      dbopi2dc(i0,3,1)=dbopi2dr(i0)*drdc(i0,3,1)
-      dbopi2dc(i0,1,2)=dbopi2dr(i0)*drdc(i0,1,2)
-      dbopi2dc(i0,2,2)=dbopi2dr(i0)*drdc(i0,2,2)
-      dbopi2dc(i0,3,2)=dbopi2dr(i0)*drdc(i0,3,2)
-      ia(i1,2)=ia(i1,2)+1
-      if (i1.ne.i2) ia(i2,2)=ia(i2,2)+1
-      ia(i1,ia(i1,2)+2)=i2 
-      ia(i2,ia(i2,2)+2)=i1 
-      if (ia(i1,2).gt.nsbma2) nsbma2=ia(i1,2)
-      if (ia(i2,2).gt.nsbma2) nsbma2=ia(i2,2)
-      if (bor.gt.cutof3) then
-      iag(i1,2)=iag(i1,2)+1
-      iag(i2,2)=iag(i2,2)+1
-      iag(i1,iag(i1,2)+2)=i2 
-      iag(i2,iag(i2,2)+2)=i1 
-      nubon1(i1,iag(i1,2))=i0
-      nubon1(i2,iag(i2,2))=i0
-      if (iag(i1,2).gt.nsbmax) nsbmax=iag(i1,2)
-      if (iag(i2,2).gt.nsbmax) nsbmax=iag(i2,2)
-      end if
-      nubon2(i1,ia(i1,2))=i0
-      nubon2(i2,ia(i2,2))=i0
-
-   10 continue
-
-********************************************************************** 
-*                                                                    *
-*     Sort molecules                                                 *
-*                                                                    *
-********************************************************************** 
-      imolde = 1
-      if (imolde.eq.1) return    !fixed molecular definitions
-
-      FOUND=.FALSE.
-      DO 31 K1=1,NA
-      IF (IA(K1,3+mbond).EQ.0) FOUND=.TRUE.
-   31 IF (IA(K1,3+mbond).GT.NMOLO) NMOLO=IA(K1,3+mbond)
-      IF (.NOT.FOUND) GOTO 32
-************************************************************************
-*                                                                      *
-*     Molecule numbers are assigned. No restrictions are made for the  *
-*     sequence of the numbers in the connection table.                 *
-*                                                                      *
-************************************************************************
-      N3=1
-   34 N2=N3
-      NMOLO=NMOLO+1
-      if (nmolo.gt.nmolmax) then
-      write (*,*)nmolmax
-      write (*,*)'Too many molecules in system; increase nmolmax'
-      write (*,*)'nmolmax = ',nmolmax
-      write (*,*)'nmolo = ',nmolo
-      write (*,*)'n2 = ',n2
-      stop 'Too many molecules in system'
-      end if
-      IA(N2,3+mbond)=NMOLO
-   37 FOUND=.FALSE.
-      DO 36 N1=N2+1,NA
-      IF (IA(N1,3+mbond).NE.0) GOTO 36
-      DO 35 L=1,mbond
-      IF (IA(N1,l+2).EQ.0) GOTO 36
-      IF (IA(IA(N1,l+2),3+mbond).EQ.NMOLO) THEN
-      FOUND=.TRUE.
-      IA(N1,3+mbond)=NMOLO
-      GOTO 36
-      ENDIF
-   35 CONTINUE
-   36 CONTINUE
-      IF (FOUND) GOTO 37
-      DO 33 N3=N2+1,NA
-   33 IF (IA(N3,3+mbond).EQ.0) GOTO 34
-************************************************************************
-*                                                                      *
-*     The assigned or input molecule numbers are checked for their     *
-*     consistency.                                                     *
-*                                                                      *
-************************************************************************
-   32 FOUND=.FALSE.
-      DO 42 N1=1,NA
-      DO 41 L=1,mbond
-      IF (IA(N1,L+2).EQ.0) GOTO 42
-      IF (IA(IA(N1,L+2),3+mbond).NE.IA(N1,3+mbond)) THEN
-      FOUND=.TRUE.
-      ENDIF
-   41 CONTINUE
-   42 CONTINUE
-      IF (FOUND) THEN
-      write (7,1000)NA,qmol
-      do i1=1,NA
-      write (7,1100)i1,ia(i1,1),(ia(i1,2+i2),i2=1,nsbmax),
-     $ia(i1,3+mbond)
-      end do
-      write (7,*)tm11,tm22,tm33,angle(1),angle(2),angle(3)
-      STOP' Mol.nrs. not consistent; maybe wrong cell parameters'
-      end if
-********************************************************************** 
-*                                                                    *
-*     Sort molecules again                                           *
-*     This sort is on iag, enforces bond order cutoff                *
-*                                                                    *
-********************************************************************** 
-      FOUND=.FALSE.
-      DO 61 K1=1,NA
-      IF (IAG(K1,3+mbond).EQ.0) FOUND=.TRUE.
-   61 IF (IAG(K1,3+mbond).GT.NMOLO5) NMOLO5=IAG(K1,3+mbond)
-      IF (.NOT.FOUND) GOTO 62
-************************************************************************
-*                                                                      *
-*     Molecule numbers are assigned. No restrictions are made for the  *
-*     sequence of the numbers in the connection table.                 *
-*                                                                      *
-************************************************************************
-      N3=1
-   64 N2=N3
-      NMOLO5=NMOLO5+1
-      if (nmolo5.gt.nmolmax) stop 'Too many molecules in system'
-      IAG(N2,3+mbond)=NMOLO5
-   67 FOUND=.FALSE.
-      DO 66 N1=N2+1,NA
-      IF (IAG(N1,3+mbond).NE.0) GOTO 66
-      DO 65 L=1,mbond
-      IF (IAG(N1,l+2).EQ.0) GOTO 66
-      IF (IAG(IAG(N1,l+2),3+mbond).EQ.NMOLO5) THEN
-      FOUND=.TRUE.
-      IAG(N1,3+mbond)=NMOLO5
-      GOTO 66
-      ENDIF
-   65 CONTINUE
-   66 CONTINUE
-      IF (FOUND) GOTO 67
-      DO 63 N3=N2+1,NA
-   63 IF (IAG(N3,3+mbond).EQ.0) GOTO 64
-************************************************************************
-*                                                                      *
-*     The assigned or input molecule numbers are checked for their     *
-*     consistency.                                                     *
-*                                                                      *
-************************************************************************
-   62 FOUND=.FALSE.
-      DO 72 N1=1,NA
-      DO 71 L=1,mbond
-      IF (IAG(N1,L+2).EQ.0) GOTO 72
-      IF (IAG(IAG(N1,L+2),3+mbond).NE.IAG(N1,3+mbond)) THEN
-      FOUND=.TRUE.
-      ENDIF
-   71 CONTINUE
-   72 CONTINUE
-      IF (FOUND) THEN
-      write (7,1000)NA,qmol
-      do i1=1,NA
-      write (7,1100)i1,iag(i1,1),(iag(i1,2+i2),i2=1,nsbmax),
-     $iag(i1,3+mbond)
-      end do
-      write (7,*)tm11,tm22,tm33,angle(1),angle(2),angle(3)
-      STOP' Mol.nrs. not consistent; maybe wrong cell parameters'
-      ENDIF
-
-********************************************************************** 
-*                                                                    *
-*     Format part                                                    *
-*                                                                    *
-********************************************************************** 
- 1000 format (i3,2x,a60)
- 1100 format (8i3)
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine srtang
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbknubon2.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkrbo.blk"
-#include "cbkvalence.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-
-      dimension a(3),b(3),j(3)
-      dimension ityva(100)
-
-********************************************************************** 
-*                                                                    *
-*     Find valency angles in molecule                                *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srtang'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      nval=0
-      if (nvaty.eq.0) return
-      do iindexatom=1,na
-      inumbonds=ia(iindexatom,2)
-      do jindexbond=1,inumbonds-1
-      jindexbondlist = nubon2(iindexatom,jindexbond)
-      if (bo(jindexbondlist).lt.cutof2) goto 51
-      k4=ib(jindexbondlist,2)
-      k5=ib(jindexbondlist,3)
-      do kindexbond=jindexbond+1,inumbonds
-      kindexbondlist = nubon2(iindexatom,kindexbond)
-      iju=0
-      if (bo(kindexbondlist).lt.cutof2) goto 50
-      if (bo(jindexbondlist)*bo(kindexbondlist).lt.0.001) goto 50
-      k7=ib(kindexbondlist,2)
-      k8=ib(kindexbondlist,3)
-
-*     Exclude angles that have no local atoms.
-*     Angles with non-local center atom are not needed for angle
-*     energies, but are needed to construct torsions. 
-      if ( k4 .le. na_local .or. 
-     $     k5 .le. na_local .or. 
-     $     k7 .le. na_local .or. 
-     $     k8 .le. na_local) then 
-
-      if (k4.eq.k7.and.k5.eq.k8.and.k4.ne.k8.and.k5.ne.k7) then
-      nval=nval+1
-      iv(nval,2)=k5
-      iv(nval,3)=k4
-      iv(nval,4)=k8
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      nval=nval+1
-      iv(nval,2)=k4
-      iv(nval,3)=k5
-      iv(nval,4)=k7
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=2
-      write(6,*) 'Aaaah!'
-      end if
-      if (iju.eq.2) goto 50
-
-      if (k4.eq.k8.and.k5.eq.k7.and.k4.ne.k7.and.k5.ne.k8) then
-      nval=nval+1
-      iv(nval,2)=k5
-      iv(nval,3)=k4
-      iv(nval,4)=k7
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      nval=nval+1
-      iv(nval,2)=k4
-      iv(nval,3)=k5
-      iv(nval,4)=k8
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=2
-      write(6,*) 'Aaaah!'
-      end if
-      if (iju.eq.2) goto 50
-
-      if (k4.eq.k7) then
-      nval=nval+1
-      iv(nval,2)=k5
-      iv(nval,3)=k4
-      iv(nval,4)=k8
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=1
-      end if
-      if (iju.eq.1) goto 50
-
-      if (k4.eq.k8) then
-      nval=nval+1
-      iv(nval,2)=k5
-      iv(nval,3)=k4
-      iv(nval,4)=k7
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=1
-      end if
-      if (iju.eq.1) goto 50
-
-      if (k5.eq.k7) then
-      nval=nval+1
-      iv(nval,2)=k4
-      iv(nval,3)=k5
-      iv(nval,4)=k8
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=1
-      end if
-      if (iju.eq.1) goto 50
-
-      if (k5.eq.k8) then
-      nval=nval+1
-      iv(nval,2)=k4
-      iv(nval,3)=k5
-      iv(nval,4)=k7
-      iv(nval,5)=jindexbondlist
-      iv(nval,6)=kindexbondlist
-      iju=1
-      end if
-      if (iju.eq.1) goto 50
-
-      write (6,*)'nval = ',nval,
-     $        ' after',iindexatom, ' of ',na,' atoms completed.'
-      stop 'Adjacent bonds did not make an angle'
-
-      endif
-
-   50 continue
-
-      if (nval.gt.nvamax) then
-         write (6,*)'nval = ',nval,' reax_defs.h::NVAMAXDEF = ',
-     $        NVAMAXDEF,
-     $        ' after',iindexatom, ' of ',na,' atoms completed.'
-         stop 'Too many valency angles. Increase NVAMAXDEF'
-      endif
-
-      if (iju.gt.0) then
-**********************************************************************
-*                                                                    *
-*     Determine force field types of angles                          *
-*                                                                    *
-**********************************************************************
-      ityva(1)=0
-      ih1=ia(iv(nval,2),1)
-      ih2=ia(iv(nval,3),1)
-      ih3=ia(iv(nval,4),1)
-      if (ih3.lt.ih1) then
-      ih3=ia(iv(nval,2),1)
-      ih2=ia(iv(nval,3),1)
-      ih1=ia(iv(nval,4),1)
-      end if
-
-      nfound=0
-      do i3=1,nvaty
-      if (ih1.eq.nvs(i3,1).and.ih2.eq.nvs(i3,2).and.
-     $ih3.eq.nvs(i3,3)) then
-      nfound=nfound+1
-      ityva(nfound)=i3
-      end if
-      end do
-
-      if (ityva(1).eq.0.or.abs(vka(ityva(1))).lt.0.001) then   !Valence angle does not exist in force field;ignore
-      nval=nval-1
-      ihul=0
-      else
-      iv(nval,1)=ityva(1)
-      ihul=1
-
-      do i3=1,nfound-1           !Found multiple angles of the same type
-      nval=nval+1
-      iv(nval,1)=ityva(i3+1)
-      do i4=2,6
-      iv(nval,i4)=iv(nval-1,i4)
-      end do
-
-      end do
-
-      end if
-
-      if (iju.eq.2) then
-      ityva(1)=0
-      ih1=ia(iv(nval-ihul,2),1)
-      ih2=ia(iv(nval-ihul,3),1)
-      ih3=ia(iv(nval-ihul,4),1)
-      if (ih3.lt.ih1) then
-      ih3=ia(iv(nval-ihul,2),1)
-      ih2=ia(iv(nval-ihul,3),1)
-      ih1=ia(iv(nval-ihul,4),1)
-      end if
-
-      nfound=0
-      do i3=1,nvaty
-      if (ih1.eq.nvs(i3,1).and.ih2.eq.nvs(i3,2).and.
-     $ih3.eq.nvs(i3,3)) then
-      nfound=nfound+1
-      ityva(nfound)=i3
-      end if
-      end do
-
-      if (ityva(1).eq.0.or.abs(vka(ityva(1))).lt.0.001) then   !Valence angle does not exist in force field;ignore
-      if (ihul.eq.1) then
-      do i3=1,6
-      iv(nval-1,i3)=iv(nval,i3)
-      end do
-      end if
-      nval=nval-1
-      else
-      iv(nval-ihul,1)=ityva(1)
-
-      do i3=1,nfound-1           !Found multiple angles of the same type
-      nval=nval+1
-      iv(nval,1)=ityva(i3+1)
-      do i4=2,6
-      iv(nval,i4)=iv(nval-1,i4)
-      end do
-
-      end do
-
-      end if
-
-      end if
-
-      end if
-
-      end do
-   51 continue
-      end do
-      end do
-
-      nbonop=0
-     
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine srttor
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkbo.blk"
-#include "cbkrbo.blk"
-#include "cbkia.blk"
-#include "cbktorsion.blk"
-#include "cbkvalence.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbknubon2.blk"
-********************************************************************** 
-*                                                                    *
-*     Find torsion angles in molecule                                *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srttor'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      ntor=0
-      if (ntoty.eq.0) return
-      do 61 i1=1,nbon
-      k2=ib(i1,2)
-      k3=ib(i1,3)
-c     Only compute interaction if both atoms local
-c     are local or else flip a coin 
-      if (k2 .gt. na_local) go to 61
-      if (k3 .gt. na_local) then
-         if (itag(k2) .lt. itag(k3)) go to 61
-         if (itag(k2) .eq. itag(k3)) then
-            if(c(k2,3) .gt. c(k3,3)) go to 61
-            if(c(k2,3) .eq. c(k3,3) .and. 
-     $           c(k2,2) .gt. c(k3,2)) go to 61
-            if(c(k2,3) .eq. c(k3,3) .and. 
-     $           c(k2,2) .eq. c(k3,2) .and. 
-     $           c(k2,1) .gt. c(k3,1)) go to 61
-         endif
-      endif
-
-      iob1=ia(k2,2)
-      iob2=ia(k3,2)
-      do 60 i2=1,iob1        !Atoms connected to k2
-      k4=ia(k2,2+i2)
-      ibo2=nubon2(k2,i2)
-      do 60 i3=1,iob2        !Atoms connected to k3
-      k5=ia(k3,2+i3)
-      ibo3=nubon2(k3,i3)
-      bopr=bo(i1)*bo(ibo2)*bo(ibo3)
-      if (bopr.gt.cutof2.and.k2.ne.k5.and.k3.ne.k4.and.k4.ne.k5) then
-
-      ntor=ntor+1
-      it(ntor,2)=k4
-      it(ntor,3)=k2
-      it(ntor,4)=k3
-      it(ntor,5)=k5
-      it(ntor,6)=ibo2
-      it(ntor,7)=i1
-      it(ntor,8)=ibo3
-
-**********************************************************************
-*                                                                    *
-*     Determine force field types of torsion angles                  *
-*                                                                    *
-**********************************************************************
-      ity=0
-      ih1=ia(it(ntor,2),1)
-      ih2=ia(it(ntor,3),1)
-      ih3=ia(it(ntor,4),1)
-      ih4=ia(it(ntor,5),1)
-
-      if (ih2.gt.ih3) then
-      ih1=ia(it(ntor,5),1)
-      ih2=ia(it(ntor,4),1)
-      ih3=ia(it(ntor,3),1)
-      ih4=ia(it(ntor,2),1)
-      end if
-
-      if (ih2.eq.ih3.and.ih4.lt.ih1) then
-      ih1=ia(it(ntor,5),1)
-      ih2=ia(it(ntor,4),1)
-      ih3=ia(it(ntor,3),1)
-      ih4=ia(it(ntor,2),1)
-      end if
-
-      do i4=1,ntoty
-      if (ih1.eq.nts(i4,1).and.ih2.eq.nts(i4,2).and.ih3.eq.nts(i4,3)
-     $.and.ih4.eq.nts(i4,4)) ity=i4
-      end do
-
-      if (ity.eq.0) then
-      do i4=1,ntoty
-      if (nts(i4,1).eq.0.and.ih2.eq.nts(i4,2).and.ih3.eq.nts(i4,3)
-     $.and.nts(i4,4).eq.0) ity=i4
-      end do
-      end if
-
-      if (ity.eq.0) then
-      ntor=ntor-1           !Torsion angle does not exist in force field: ignore
-      else
-      it(ntor,1)=ity
-      end if
-
-      end if
-
-   60 continue
- 61   continue
-
-      if (ntor.gt.ntomax) stop 'Too many torsion angles'
-*     do i1=1,ntor
-*     write (41,'(20i4)')i1,it(i1,1),it(i1,2),it(i1,3),
-*    $it(i1,4),it(i1,5),it(i1,6),it(i1,7),it(i1,8)
-*     end do
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine srtoop
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbkrbo.blk"
-#include "cbkvalence.blk"
-#include "control.blk"
-#include "small.blk"
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srtoop'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-**********************************************************************
-*                                                                    *
-*     Find out of plane angles in molecule                           *
-*                                                                    *
-**********************************************************************
-      noop=0
-      do i1=1,nval
-      k2=iv(i1,2)
-      k3=iv(i1,3)
-      k4=iv(i1,4)
-      k5=iv(i1,5)
-      k6=iv(i1,6)
-      do i2=1,nbon
-      k7=ib(i2,2)
-      k8=ib(i2,3)
-      if (bo(i2).gt.cutof2) then
-      if (k7.eq.k3.and.k8.ne.k4.and.k8.ne.k2) then
-      noop=noop+1 
-      ioop(noop,2)=k8
-      ioop(noop,3)=k3
-      ioop(noop,4)=k2
-      ioop(noop,5)=k4
-      ioop(noop,6)=i2
-      ioop(noop,7)=iv(i1,5)
-      ioop(noop,8)=iv(i1,6)
-      ioop(noop,9)=i1
-      end if
-      if (k8.eq.k3.and.k7.ne.k4.and.k7.ne.k2) then
-      noop=noop+1 
-      ioop(noop,2)=k7
-      ioop(noop,3)=k3
-      ioop(noop,4)=k2
-      ioop(noop,5)=k4
-      ioop(noop,6)=i2
-      ioop(noop,7)=iv(i1,5)
-      ioop(noop,8)=iv(i1,6)
-      ioop(noop,9)=i1
-      end if
-      end if
-      end do
-      end do
-      
-      do i1=1,noop
-      call caltor(ioop(i1,2),ioop(i1,3),ioop(i1,4),ioop(i1,5),hoop)
-      end do
-      
-********************************************************************** 
-      return
-      end
-**********************************************************************
-
-**********************************************************************
-
-      subroutine srthb
-
-**********************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkbo.blk"
-#include "cbkconst.blk"
-#include "cbkia.blk"
-#include "cbkrbo.blk"
-#include "cbksrthb.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkpairs.blk"
-#include "cbknvlown.blk"
-#include "cbknubon2.blk"
-**********************************************************************
-*                                                                    *
-*     Find hydrogen bonds in molecule                                *
-*                                                                    *
-**********************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In srthb'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      nhb=0
-**********************************************************************
-*                                                                    *
-*     Locate donor/acceptor bonds                                    *
-*                                                                    *
-**********************************************************************
-c  Outer loop must be Verlet list, because ia() does not store Verlet entries,
-c  but it does store bond entries in nubon2()
-c
-c The problem with using the nvlown ownership criterion
-c is that it would require that we unprune every bond that is within 
-c certain distance, as well as its first and second neighbor bonds.
-c
-c For the ownership criterion based on H atom location no unpruning is required.
-c Apparently lprune=4 is sufficient here, implying that we need to capture first and
-c second neighbor bonds of the O-H bond, and of course we need to include all hydrogen
-c bond partners within hbcut. 
-c 
-
-      do 20 ivl=1,nvpair    !Use Verlet-list to find donor-acceptor pairs
-
-      j1=nvl1(ivl)
-      j2=nvl2(ivl)
-      ity1=ia(j1,1)
-      ity2=ia(j2,1)
-      ihhb1=nphb(ia(j1,1))
-      ihhb2=nphb(ia(j2,1))
-
-      if (ihhb1.gt.ihhb2) then        !Make j1 donor(H) atom and j2 acceptor(O) atom
-      j2=nvl1(ivl)
-      j1=nvl2(ivl)
-      ity1=ia(j1,1)
-      ity2=ia(j2,1)
-      ihhb1=nphb(ia(j1,1))
-      ihhb2=nphb(ia(j2,1))
-      end if
-
-* Only need to compute bonds where j1 is local
-      if (j1 .le. na_local) then
-
-      if (ihhb1.eq.1.and.ihhb2.eq.2) then
-      call dista2(j1,j2,dishb,dxm,dym,dzm)
-      if (dishb.lt.hbcut) then
-      do 10 i23=1,ia(j1,2)                !Search for acceptor atoms bound to donor atom
-      j3=ia(j1,2+i23)
-      ity3=ia(j3,1)
-      nbohb=nubon2(j1,i23)
-      if (nphb(ity3).eq.2.and.j3.ne.j2.and.bo(nbohb).gt.0.01) then
-**********************************************************************
-*                                                                    *
-*     Accept hydrogen bond and find hydrogen bond type               *
-*                                                                    *
-**********************************************************************
-      nhb=nhb+1
-
-      if (nhb.gt.nhbmax) then
-      write (*,*)nhb,nhbmax
-      write (*,*)'Maximum number of hydrogen bonds exceeded'
-      stop 'Maximum number of hydrogen bonds exceeded'
-      end if
-
-      ihb(nhb,1)=0
-
-      do i3=1,nhbty
-      if (ity3.eq.nhbs(i3,1).and.ity1.eq.nhbs(i3,2).and.ity2.eq.
-     $nhbs(i3,3)) ihb(nhb,1)=i3
-      end do
-
-      if (ihb(nhb,1).eq.0) then    !Hydrogen bond not in force field
-      nhb=nhb-1 
-*     write (*,*)'Warning: added hydrogen bond ',ity3,ity1,ity2
-*     nhbty=nhbty+1
-*     nhbs(nhbty,1)=ity3
-*     nhbs(nhbty,2)=ity1
-*     nhbs(nhbty,3)=ity2
-*     rhb(nhbty)=2.70
-*     dehb(nhbty)=zero
-*     vhb1(nhbty)=5.0
-*     vhb2(nhbty)=20.0
-*     ihb(nhb,1)=nhbty
-      end if
-
-      ihb(nhb,2)=j3
-      ihb(nhb,3)=j1
-      ihb(nhb,4)=j2
-      ihb(nhb,5)=nbohb
-      ihb(nhb,6)=k1
-      ihb(nhb,7)=k2
-      ihb(nhb,8)=k3
-*     write (64,*)nhb,ihb(nhb,1),j3,j1,j2,nbohb,k1,k2,k3,bo(nbohb),
-*    $dishb
-
-      end if
-
-   10 continue
-
-      end if
-      end if
-      end if
-   20 end do
-
-*     stop 'end in srthb'
-      return
-      end
-**********************************************************************
diff --git a/lib/reax/reax_defs.h b/lib/reax/reax_defs.h
deleted file mode 100644
index e28533fa9b..0000000000
--- a/lib/reax/reax_defs.h
+++ /dev/null
@@ -1,70 +0,0 @@
-#define PORTABLECOMMENTFLAG
-#ifndef PORTABLECOMMENTFLAG
-// This is just a way to have portable comments 
-// for both C++ and FORTRAN preprocessing.
- /* ///:EOH~                                                                 */
- /*                                                                          */
- /* This file contains array dimension parameters for all the main           */
- /* ReaxFF data structures, some of which need to be directly accessed       */
- /* by Grasp C++ functions. If they are set too small, the calculation       */
- /* will run out of allocated memory. If they are set too big, the machine   */
- /* will not be able to allocate enough memory.                              */
- /*                                                                          */
- 
- /*     NNEIGHMAXDEF =   Max number of neighbors / NATDEF                    */
- /*     NATDEF =         Max number of atoms                                 */
- /*     NATTOTDEF =      Max number of global atoms                          */
- /*     NSORTDEF =       Max number of atom types                            */
- /*     MBONDDEF =       Max number of bonds connected to one atom           */
- /*     NAVIBDEF =       for 2nd derivatives                                 */
- /*     NBOTYMDEF =      Max number of bond types                            */
- /*     NVATYMDEF =      Max number of valency angle types                   */
- /*     NTOTYMDEF =      Max number of torsion angle types                   */
- /*     NHBTYMDEF =      Max number of hydrogen bond types                   */
- /*     NODMTYMDEF =     Max number of off-diagonal Morse types              */
- /*     NBOALLMAXDEF =   Max number of all bonds                             */
- /*     NBOMAXDEF =      Max number of bonds                                 */
- /*     NHBMAXDEF =      Max number of  hydrogen bonds                       */
- /*     NVAMAXDEF =      Max number of valency angles                        */
- /*     NOPMAXDEF =      Max number of out of plane angles                   */
- /*     NTOMAXDEF =      Max number of torsion angles                        */
- /*     NPAMAXDEF =      Max number of general parameters in force field     */
- /*     NMOLMAXDEF =     Max number of molecules in system                   */
- /*     NMOLSETDEF =     Max number of molecules in training set             */
- /*     MRESTRADEF =     Max number of restraints                            */
- /*     MTREGDEF =       Max number of temperature regimes                   */
- /*     MTZONEDEF =      Max number of temperature zones                     */
- /*     MVREGDEF =       Max number of volume regimes                        */
- /*     MVZONEDEF =      Max number of volume zones                          */
- /*     MEREGDEF =       Max number of electric field regimes                */
- /*     MEZONEDEF =      Max number of electric field zones                  */
-#endif
-
-#define NNEIGHMAXDEF 120
-#define NATDEF 40000
-#define NATTOTDEF 39744
-#define NSORTDEF 20
-#define MBONDDEF 20
-#define NAVIBDEF 50
-#define NBOTYMDEF 200
-#define NVATYMDEF 200
-#define NTOTYMDEF 200
-#define NHBTYMDEF 200
-#define NODMTYMDEF 20
-#define NBOALLMAXDEF 180000
-#define NBOMAXDEF 90000
-#define NHBMAXDEF 400000
-#define NVAMAXDEF 300000
-#define NOPMAXDEF 00010
-#define NTOMAXDEF 65000
-#define NPAMAXDEF 50
-#define NMOLMAXDEF 2000
-#define NMOLSETDEF 1500
-#define MRESTRADEF 100
-#define MTREGDEF 100
-#define MTZONEDEF 5
-#define MVREGDEF 100
-#define MVZONEDEF 6
-#define MEREGDEF 100
-#define MEZONEDEF 3
-
diff --git a/lib/reax/reax_inout.F b/lib/reax/reax_inout.F
deleted file mode 100644
index 944400a968..0000000000
--- a/lib/reax/reax_inout.F
+++ /dev/null
@@ -1,3870 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-**********************************************************************
-**********************************************************************
-
-      subroutine ffinpt
-
-**********************************************************************
-#include "cbka.blk"
-#include "cbkboncor.blk"
-#include "cbkconst.blk"
-#include "cbkcovbon.blk"
-#include "cbkff.blk"
-#include "cbkfftorang.blk"
-#include "cbknonbon.blk"
-#include "cbksrthb.blk"
-#include "cbktorsion.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "valang.blk"
-#include "cbksrtbon1.blk"
-#include "cbkchb.blk"
-      dimension rcore2(nsort),ecore2(nsort),acore2(nsort)
-**********************************************************************
-*                                                                    *
-*     Read in force field                                            *
-*                                                                    *
-**********************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In ffinpt'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      open (4,file='ffield.reax',status='old')
-      rewind (4)
-      iline=0
-      read (4,'(a40)',end=990,err=990)qffield
-      iline=iline+1
-**********************************************************************
-*                                                                    *
-*     Read in general force field parameters                         *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)npar
-      iline=iline+1
-      do i1=1,npar
-      read (4,1300,end=990,err=990)vpar(i1)
-      iline=iline+1
-      end do
-      cutoff=0.01*vpar(30)
-      swa=vpar(12)
-      if (abs(swa).gt.0.01) write (*,*)
-     $'Warning: non-zero value for lower Taper-radius cutoff'
-      swb=vpar(13)
-      if (swb.lt.zero) stop 
-     $'Negative value for upper Taper-radius cutoff'
-      if (swb.lt.5.0) write (*,*)
-     $'Warning: very low value for upper Taper-radius cutoff:',swb
-**********************************************************************
-*                                                                    *
-*     Read in atom type data                                         *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990) nso
-      iline=iline+1
-      read (4,*,end=990,err=990)
-      iline=iline+1
-      read (4,*,end=990,err=990)
-      iline=iline+1
-      read (4,*,end=990,err=990)
-      iline=iline+1
-      if (nso.gt.nsort) stop 'Maximum number of atom types exceeded'
-      do i1=1,nso
-      read (4,1200,end=990,err=990)qas(i1),rat(i1),aval(i1),amas(i1),
-     $rvdw(i1),eps(i1),gam(i1),rapt(i1),stlp(i1)
-      iline=iline+1
-      read (4,1250,end=990,err=990)alf(i1),vop(i1),valf(i1),
-     $valp1(i1),valp2(i1),chi(i1),eta(i1),vnphb
-      iline=iline+1
-      read (4,1250,end=990,err=990)vnq(i1),vlp1(i1),vincr(i1),
-     $bo131(i1),bo132(i1),bo133(i1),sigqeq(i1),default
-      iline=iline+1
-      read (4,1250,end=990,err=990)vovun(i1),vval1(i1),vrom,
-     $vval3(i1),vval4(i1),rcore2(i1),ecore2(i1),acore2(i1)
-      iline=iline+1
-      idef(i1)=int(default)
-      nphb(i1)=int(vnphb)
-      end do
-**********************************************************************
-*                                                                    *
-*     Calculate van der Waals and Coulomb pair-parameters            *
-*                                                                    *
-**********************************************************************
-      do i1=1,nso
-      do i2=1,nso
-      rcore(i1,i2)=sqrt(rcore2(i1)*rcore2(i2))
-      ecore(i1,i2)=sqrt(ecore2(i1)*ecore2(i2))
-      acore(i1,i2)=sqrt(acore2(i1)*acore2(i2))
-      p1co(i1,i2)=sqrt(4.0*rvdw(i1)*rvdw(i2))
-      p2co(i1,i2)=sqrt(eps(i1)*eps(i2))
-      p3co(i1,i2)=sqrt(alf(i1)*alf(i2))
-      gamwh=sqrt(vop(i1)*vop(i2))
-      gamwco(i1,i2)=1.0/gamwh**vpar(29)
-      gamch=sqrt(gam(i1)*gam(i2))
-      gamcco(i1,i2)=1.0/gamch**3
-      rob1(i1,i2)=0.50*(rat(i1)+rat(i2))
-      rob2(i1,i2)=0.50*(rapt(i1)+rapt(i2))
-      rob3(i1,i2)=0.50*(vnq(i1)+vnq(i2))
-      end do
-      end do
-**********************************************************************
-*                                                                    *
-*     Read in bond type data                                         *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)nboty
-      iline=iline+1
-      read (4,*,end=990,err=990)
-      iline=iline+1
-      if (2*nboty.gt.nbotym) stop 'Maximum nr. of bond types exceeded'
-      ih=0
-      do i1=1,nboty
-      ih=ih+1
-      read (4,1400,end=990,err=990)nbs(ih,1),nbs(ih,2),de1(ih),
-     $de2(ih),de3(ih),psi(ih),pdo(ih),v13cor(ih),popi(ih),vover(ih)
-      iline=iline+1
-      read (4,1450,end=990,err=990)psp(ih),pdp(ih),ptp(ih),
-     $bom(ih),bop1(ih),bop2(ih),ovc(ih),vuncor(ih)
-      iline=iline+1
-      if (nbs(ih,1).ne.nbs(ih,2)) then
-      ih=ih+1
-      nbs(ih,1)=nbs(ih-1,2)
-      nbs(ih,2)=nbs(ih-1,1)
-      de1(ih)=de1(ih-1)
-      de2(ih)=de2(ih-1)
-      de3(ih)=de3(ih-1)
-      psi(ih)=psi(ih-1)
-      pdo(ih)=pdo(ih-1)
-      v13cor(ih)=v13cor(ih-1)
-      vover(ih)=vover(ih-1)
-      psp(ih)=psp(ih-1)
-      pdp(ih)=pdp(ih-1)
-      ptp(ih)=ptp(ih-1)
-      bop1(ih)=bop1(ih-1)
-      bop2(ih)=bop2(ih-1)
-*     bop3(ih)=bop3(ih-1)
-*     bop4(ih)=bop4(ih-1)
-      bom(ih)=bom(ih-1)
-      popi(ih)=popi(ih-1)
-      ovc(ih)=ovc(ih-1)
-      end if
-      end do
-      nboty2=ih
-**********************************************************************
-*                                                                    *
-*     Read in off-diagonal parameters                                *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)nodmty
-      iline=iline+1
-      if (nodmty.gt.nodmtym)
-     $stop 'Maximum nr. of off-diagonal Morse types exceeded'
-      ih=0
-      do i1=1,nodmty
-      ih=ih+1
-      read (4,1400,end=990,err=990)nodm1,nodm2,deodmh,rodmh,godmh,
-     $rsig,rpi,rpi2
-      iline=iline+1
-      if (rsig.gt.zero) rob1(nodm1,nodm2)=rsig
-      if (rsig.gt.zero) rob1(nodm2,nodm1)=rsig
-      if (rpi.gt.zero) rob2(nodm1,nodm2)=rpi
-      if (rpi.gt.zero) rob2(nodm2,nodm1)=rpi
-      if (rpi2.gt.zero) rob3(nodm1,nodm2)=rpi2
-      if (rpi2.gt.zero) rob3(nodm2,nodm1)=rpi2
-      if (rodmh.gt.zero) p1co(nodm1,nodm2)=2.0*rodmh
-      if (rodmh.gt.zero) p1co(nodm2,nodm1)=2.0*rodmh
-      if (deodmh.gt.zero) p2co(nodm1,nodm2)=deodmh
-      if (deodmh.gt.zero) p2co(nodm2,nodm1)=deodmh
-      if (godmh.gt.zero) p3co(nodm1,nodm2)=godmh
-      if (godmh.gt.zero) p3co(nodm2,nodm1)=godmh
-      end do
-**********************************************************************
-*                                                                    *
-*     Read in valency angle and conjugation type data                *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)nvaty
-      iline=iline+1
-      if (nvaty.gt.nvatym)
-     $stop 'Maximum nr. of valency angle types exceeded'
-      do i1=1,nvaty
-      read (4,1500,end=990,err=990)nvs(i1,1),nvs(i1,2),
-     $nvs(i1,3),th0(i1),vka(i1),vka3(i1),vka8(i1),vkac(i1),vkap(i1),
-     $vval2(i1)
-      iline=iline+1
-      end do
-**********************************************************************
-*                                                                    *
-*     Read in torsion angle type data                                *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)ntoty
-      iline=iline+1
-      if (ntoty.gt.ntotym)
-     $stop 'Maximum nr. of torsion angle types exceeded'
-      do i1=1,ntoty
-      read (4,1600,end=990,err=990)nts(i1,1),nts(i1,2),nts(i1,3),
-     $nts(i1,4),v1(i1),
-     $v2(i1),v3(i1),v4(i1),vconj(i1),v2bo(i1),v3bo(i1)
-      iline=iline+1
-      end do
-**********************************************************************
-*                                                                    *
-*     Read in hydrogen bond type data                                *
-*                                                                    *
-**********************************************************************
-      read (4,1100,end=990,err=990)nhbty
-      iline=iline+1
-      if (nhbty.gt.nhbtym)
-     $stop 'Maximum nr. of hydrogen bond types exceeded'
-      do i1=1,nhbty
-      read (4,1500,end=990,err=990)nhbs(i1,1),nhbs(i1,2),
-     $nhbs(i1,3),rhb(i1),dehb(i1),vhb1(i1),vhb2(i1)
-      iline=iline+1
-      end do
-**********************************************************************
-*                                                                    *
-*     Calculate vdWaals interaction parameters                       *
-*                                                                    *
-**********************************************************************
-      do i1=1,nso
-      do i2=1,nso
-      rr=(rvdw(i1)+rvdw(i2))
-      rr2=rr*rr
-      eps2=sqrt(eps(i1)*eps(i2))
-      rr6=rr2*rr2*rr2
-      pvdw1(i1,i2)=eps2*rr6*rr6
-      pvdw1(i2,i1)=eps2*rr6*rr6
-      pvdw2(i1,i2)=2.0*eps2*rr6
-      pvdw2(i2,i1)=2.0*eps2*rr6
-      end do
-      end do
-**********************************************************************
-*                                                                    *
-*     Error part                                                     *
-*                                                                    *
-**********************************************************************
-      goto 999
-  990 write (*,*)'Error or end-of-file reading unit 4 on line:',iline
-      stop
-  999 continue
-      close(4)
-**********************************************************************
-*                                                                    *
-*     Format part                                                    *
-*                                                                    *
-**********************************************************************
- 1100 format (i3,2x,a2,3x,3d22.15)
- 1200 format (1x,a2,10f9.4)
- 1250 format (3x,10f9.4)
- 1300 format (f10.4)
- 1400 format (2i3,8f9.4)
- 1450 format (6x,8f9.4)
- 1500 format (3i3,7f9.4)
- 1600 format (4i3,7f9.4)
-      return
-      end
-**********************************************************************
-***********************************************************************
-
-      subroutine mdsav(node)
-
-***********************************************************************
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkatomcoord.blk"
-#include "cbkbo.blk"
-#include "cbkc.blk"
-#include "cbkch.blk"
-#include "cbkconst.blk"
-#include "cbkdistan.blk"
-#include "cbkenergies.blk"
-#include "cbkia.blk"
-#include "cbkinit.blk"
-#include "cbklonpar.blk"
-#include "cbknubon2.blk"
-#include "cbkqa.blk"
-#include "cbktregime.blk"
-#include "cbksrtbon1.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-
-      dimension idum(mbond+3),bodum(mbond+3),qat2(2)
-      character*25 qfileh
-      character*33 qfile2
-      character*4 qext
-      character*6 qmdfi
-      character *7 var
-      character *3 qat2,pepname
-      character *1 qrtemp
-************************************************************************
-*                                                                      *
-*     Save coordinates, velocities and accelerations of MD-system      *
-*                                                                      *
-************************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In mdsav'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-************************************************************************
-c
-c     This is just for test purposes
-c
-************************************************************************
-c$$$      write(6,*) '***************************'
-c$$$      write(6,*) 'mdsav node number is ',node
-c$$$      write(6,*) '***************************'
-      return
-
-
-      qfileh='Unknown'
-      qmdfi='moldyn'
-      pepname='   '
-      ipeptide=0
-      if (ni.eq.2) qmdfi='molsav'
-
-      if (iopt.eq.0) then
-
-      do i1=1,mbond+3
-      idum(i1)=nzero
-      bodum(i1)=zero
-      end do
-C      if (napp.eq.1) 
-C     $open (7,file='fort.7',status='unknown',access='append')
-      if (napp.ne.1) 
-     $open (7,file='fort.7',status='unknown')
-      nsbmaxh=5*((nsbmax/5)+1)
-      write (7,100)na,qmol,mdstep,nsbmaxh
-      if (nbiolab.eq.1) write (67,101)na,qmol
-      do i1=1,na
-      bosum=0.0
-      do i3=1,nsbmax
-      if (iag(i1,2+i3).gt.0) bosum=bosum+bo(nubon1(i1,i3))
-      end do
-      if (nsbmax.lt.5) then
-      write (7,200)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,5-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,5-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      if (nbiolab.eq.1) then      !Delphi-connection table output
-      write (67,201)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2))
-      end if
-      else if (nsbmax.lt.10) then
-      write (7,210)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,10-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,10-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbmax.lt.15) then
-      write (7,220)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,15-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,15-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbmax.lt.20) then
-      write (7,230)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,20-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,20-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbmax.lt.25) then
-      write (7,240)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,25-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,25-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbmax.gt.25) then
-      write (7,250)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)),
-     $(idum(i2),i2=1,35-iag(i1,2)),
-     $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)),
-     $(bodum(i2),i2=1,35-iag(i1,2)),abo(i1),vlp(i1),ch(i1)
-      end if
-      end do
-      boss=zero
-      vlps=0.0
-C      if (napp.eq.1)
-C     $open (8,file='fort.8',status='unknown',access='append')
-      if (napp.ne.1)
-     $open (8,file='fort.8',status='unknown')
-      nsbmaxh=5*((nsbma2/5)+1)
-      write (8,100)na,qmol,mdstep,nsbmaxh
-      chsum=0.0
-      do i1=1,na
-      bosum=0.0
-      do i3=1,nsbma2
-      if (ia(i1,2+i3).gt.0) bosum=bosum+bo(nubon2(i1,i3))
-      end do
-      if (nsbma2.lt.5) then
-      write (8,200)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)),
-     $(idum(i2),i2=1,5-ia(i1,2)),
-     $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)),
-     $(bodum(i2),i2=1,5-ia(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbma2.lt.10) then
-      write (8,210)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)),
-     $(idum(i2),i2=1,10-ia(i1,2)),
-     $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)),
-     $(bodum(i2),i2=1,10-ia(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbma2.lt.15) then
-      write (8,220)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)),
-     $(idum(i2),i2=1,15-ia(i1,2)),
-     $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)),
-     $(bodum(i2),i2=1,15-ia(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbma2.lt.20) then
-      write (8,230)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)),
-     $(idum(i2),i2=1,20-ia(i1,2)),
-     $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)),
-     $(bodum(i2),i2=1,20-ia(i1,2)),abo(i1),vlp(i1),ch(i1)
-      else if (nsbma2.lt.25) then
-      write (8,240)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)),
-     $(idum(i2),i2=1,25-ia(i1,2)),
-     $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)),
-     $(bodum(i2),i2=1,25-ia(i1,2)),abo(i1),vlp(i1),ch(i1)
-      end if
-      boss=boss+bosum/2.0
-      vlps=vlps+vlp(i1)
-      chsum=chsum+ch(i1)
-      end do
-      write (7,*)2.0*boss,vlps,2.0*boss+2.0*vlps,chsum
-      close(8)
-      close(7)
-
-      end if
-
-      if (noutpt.eq.0) then
-      write (var,'(f7.4)')float(mdstep/nsav)/1d4
-      if (ni.eq.0) open (unit=67,file=qmdfi//var(3:7),
-     $status='unknown')
-      write (67,300)qmol
-      do i1=1,na
-      write (67,400)i1,qa(i1),(c(i1,i2),i2=1,3)
-      end do
-      write (67,*)
-      close(67)
-      end if
-
-      if (noutpt.eq.2) then
-C      open (88,file='moldyn.bgf',status='unknown',access='append')
-      call writebgf(88)
-      close (88)
-      end if
-
-      if ((ni.eq.1.and.iopt.eq.0).or.(ni.eq.1.and.iopt.eq.1.and.
-     $iflga.eq.1)) then
-      qrtemp=qr
-      if (qr.eq.'I') qr='C'
-      if (qfileh.eq.' ') then
-      write (*,*)'Warning: no file name given; use Unknown' 
-      qfileh='Unknown'
-      end if
-      qfile2=qfileh
-      if (imodfile.eq.0) then
-      istart=1
-      qstrana1(1:25)=qfileh
-      call stranal(istart,iend,vout,iout,1)
-      qfile2=qfileh(istart:iend-1)//".geo"
-      end if
-      call writegeo(98)
-
-      if (imodfile.eq.1.or.iopt.eq.0) then
-      open (88,file=qfile2,status='unknown')
-      call writegeo(88)
-      close (88)
-      end if 
-
-      qr=qrtemp
-
-      if (iopt.eq.0) then
-
-      do i1=1,na
-      write (56,410) i1,ch(i1)
-      write (55,410) i1,chgbgf(i1)
-      end do
-**********************************************************************
-*                                                                    *
-*     Write .pdb output file                                         *
-*                                                                    *
-**********************************************************************
-      open (unit=47,file='output.pdb',status='unknown')
-      do i1=1,na
-      write (47,412)'ATOM  ',i1,qa(i1),pepname,ipeptide,c(i1,1),
-     $c(i1,2),c(i1,3),1.0,2.2,qa(i1)
-      end do
-      write (47,*) 'TER'
-      write (47,*) 'END'
-      close (47)
-
-      if (nsurp.eq.0) then
-      if (kx.gt.0.or.ky.gt.0.or.kz.gt.0) then
-      qrtemp=qr
-**********************************************************************
-*                                                                    *
-*     Write crystal structure including periodic images              *
-*                                                                    *
-**********************************************************************
-*     mux=(1+kx+kx)
-*     muy=(1+ky+ky)
-*     muz=(1+kz+kz)
-*     qr='F'
-*     write (86,'(2x,a1,1x,a60)')qr,qmol
-*     qr=qrtemp
-*     write (86,'(3f10.4)')mux*axiss(1),muy*axiss(2),muz*axiss(3)
-*     write (86,'(3f10.4)')angle(1),angle(2),angle(3)
-*     do i1=1,na
-*     write (86,'(i4,1x,a2,3x,3d22.15)')i1,qa(i1),(c(i1,i2),i2=1,3)
-*     end do
-*     nhulp=na+1
-*     do k1=-kx,kx
-*     do k2=-ky,ky
-*     do k3=-kz,kz
-*     if (k1.ne.0.or.k2.ne.0.or.k3.ne.0) then
-*     do i1=1,na
-*     cx=c(i1,1)+k1*tm11
-*     cy=c(i1,2)+k1*tm21+k2*tm22
-*     cz=c(i1,3)+k1*tm31+k2*tm32+k3*tm33
-*     write (86,'(i4,1x,a2,3x,3d22.15)')nhulp,qa(i1),cx,cy,cz
-*     nhulp=nhulp+1
-*     end do
-*     end if
-*     end do
-*     end do
-*     end do
-*     write (86,*)
-**********************************************************************
-*                                                                    *
-*     Write crystal structure with extra unit cells                  *
-*                                                                    *
-**********************************************************************
-      mux=1+iexx
-      muy=1+iexy
-      muz=1+iexz
-      qr='F'
-      write (85,'(2x,a1,1x,a60)')qr,qmol
-      qr=qrtemp
-      write (85,'(3f10.4)')mux*axiss(1),muy*axiss(2),muz*axiss(3)
-      write (85,'(3f10.4)')angle(1),angle(2),angle(3)
-      do i1=1,na
-      write (85,'(i4,1x,a2,3x,3d22.15)')i1,qa(i1),(c(i1,i2),i2=1,3)
-      end do
-      nhulp=na+1
-      do k1=0,iexx
-      do k2=0,iexy
-      do k3=0,iexz
-      if (k1.ne.0.or.k2.ne.0.or.k3.ne.0) then
-      do i1=1,na
-      cx=c(i1,1)+k1*tm11
-      cy=c(i1,2)+k1*tm21+k2*tm22
-      cz=c(i1,3)+k1*tm31+k2*tm32+k3*tm33
-      write (85,'(i4,1x,a2,3x,3d22.15)')nhulp,qa(i1),cx,cy,cz
-      nhulp=nhulp+1
-      end do
-      end if
-      end do
-      end do
-      end do
-      write (85,*)
-
-      end if
-      end if
-      end if
-
-      end if
-
-      if (ni.eq.0.or.ni.eq.2) then
-********************************************************************** 
-*                                                                    *
-*     Write ASCII trajectory file                                    *
-*                                                                    *
-********************************************************************** 
-      if (ni.eq.0) open(unit=66,file=qmdfi//'.vel',status='unknown')
-      if (ni.eq.2) then
-      write (var,'(f7.4)')float(mdstep/nsav3)/1d4
-      open (unit=66,file=qmdfi//var(3:7),status='unknown')
-      end if
-      write (66,500)axis(1),axis(2),axis(3)
-      write (66,550)angle(1),angle(2),angle(3)
-      write (66,600)na,((c(i,j),j=1,3),qlabel(i),i=1,na)
-      write (66,700)((vel(j,i),j=1,3),i=1,na)
-      write (66,800)((accel(j,i),j=1,3),i=1,na)
-      write (66,900)((aold(j,i),j=1,3),i=1,na)
-      write (66,1000)tempmd
-      write (66,1050)
-      close (66)
-      end if
-      if (ni.ne.2.and.iopt.eq.0) then
-
-C      open (unit=68,file='xmolout',status='unknown',access='append')
-      write (68,1200)na
-      write (68,1300)qmol,mdstep+nit+nprevrun,estrc,
-     $axis(1),axis(2),axis(3),angle(1),angle(2),angle(3)
-      do i1=1,na
-      if (ixmolo.eq.0) write (68,1400)qa(i1),(c(i1,i2),i2=1,3)
-      if (ixmolo.eq.1) write (68,1400)qa(i1),(c(i1,i2),i2=1,3),
-     $(vel(i2,i1)/1e+10,i2=1,3),iag(i1,3+mbond)
-      if (ixmolo.eq.2) write (68,1401)qa(i1),(c(i1,i2),i2=1,3),
-     $iag(i1,3+mbond)
-      end do
-      close (68)
-
-      if (itrout.ne.0) then
-C      open (unit=69,file='xmolout2',status='unknown',access='append')
-      write (69,1200)na
-      write (69,1300)qmol,mdstep+nit+nprevrun,estrc,
-     $axis(1),axis(2),axis(3),angle(1),angle(2),angle(3)
-      do i1=1,na
-      if (ixmolo.eq.0) write (69,1400)qa(i1),(cp(i1,i2),i2=1,3)
-      if (ixmolo.eq.1) write (69,1400)qa(i1),(cp(i1,i2),i2=1,3),
-     $(vel(i2,i1)/1e+10,i2=1,3),iag(i1,3+mbond)
-      if (ixmolo.eq.2) write (68,1401)qa(i1),(c(i1,i2),i2=1,3),
-     $iag(i1,3+mbond)
-      end do
-      close (69)
-      end if
-
-      call molanal
-      end if
-********************************************************************** 
-*                                                                    *
-*     Generate BIOGRAF output-file                                   *
-*                                                                    *
-********************************************************************** 
-      if ((ni.eq.1.and.iopt.eq.0).or.(ni.eq.1.and.iopt.eq.1.and.
-     $iflga.eq.1)) then
-
-      if (qfileh.eq.' ') then
-      write (*,*)'Warning: no file name given; use Unknown' 
-      qfileh='Unknown'
-      end if
-      qfile2=qfileh
-      if (imodfile.eq.0) then
-      istart=1
-      qstrana1(1:25)=qfileh
-      call stranal(istart,iend,vout,iout,1)
-      qfile2=qfileh(istart:iend-1)//".bgf"
-      end if
-      call writebgf(90)
-
-      if (imodfile.eq.1.or.iopt.eq.0) then
-      open (88,file=qfile2,status='unknown')
-      call writebgf(88)
-      close (88)
-      end if
-
-      end if
-     
-      return
-********************************************************************** 
-*                                                                    *
-*     Format part                                                    *
-*                                                                    *
-********************************************************************** 
-  100 format (i4,1x,a40,'Iteration:',i8,' #Bonds:',i4)       
-  101 format (i3,2x,a40)
-  200 format (8i4,8f7.3)
-  201 format (8i3)
-  210 format (13i4,13f7.3)
-  220 format (18i4,18f7.3)
-  230 format (23i4,23f7.3)
-  240 format (28i4,28f7.3)
-  250 format (38i4,38f7.3)
-  300 format (2x,a1,1x,a60)
-  301 format (2x,a1,1x,f6.2,a60)
-  302 format (2x,a1,1x,2f6.2,a60)
-  310 format (2x,a1,1x,a60)
-  320 format (3f10.4)
-  400 format (i4,1x,a2,3x,3(d21.14,1x),1x,a5,1x,i5)
-  410 format (i4,f12.6)
-  412 format(A6,I5,1x,A2,3x,A3,2x,i4,4x,3f8.3,f6.2,f6.2,4x,2x,A6)
-  500 format (1x,'Lattice parameters:',/(3f15.8))
-  550 format (3f15.8)
-  600 format (i4,1x,'Atom coordinates (Angstrom):',/
-     $(3d24.15,1x,a5))
-  700 format (1x,'Atom velocities (Angstrom/s):',/(3d24.15))
-  800 format (1x,'Atom accelerations (Angstrom/s**2):',/(3d24.15))
-  900 format (1x,'Previous atom accelerations:',/(3d24.15))
- 1000 format (1x,'MD-temperature (K):',/(1d24.15))
- 1050 format (1x,'Connections, bond orders and lone pairs:')
- 1100 format (8i3,8f8.4)
- 1200 format (i4)
- 1300 format (a40,i6,f12.4,6f7.2)
- 1400 format (a2,3f10.5,3f15.5,i6)
- 1401 format (a2,3f10.5,i6)
- 1500 format ('BIOGRF',i4)
- 1600 format ('XTLGRF',i4)
- 1700 format ('DESCRP ',a60)
- 1800 format ('REMARK ',a60)
- 1900 format ('FFIELD ',a40)
- 2000 format ('RUTYPE ',a40)
- 2100 format ('CRYSTX ',6f11.5)
- 2200 format ('CELLS ',6i5)
- 2300 format ('#              At1 At2   R12    Force1  Force2  ',
-     $'dR12/dIteration(MD only)')
- 2400 format ('BOND RESTRAINT ',2i4,f8.4,f8.2,f8.5,f10.7)
- 2500 format ('#               At1 At2 At3 Angle   Force1  Force2',
-     $'  dAngle/dIteration (MD only)')
- 2600 format ('ANGLE RESTRAINT ',3i4,2f8.2,f8.4,f9.6)
- 2700 format ('#                 At1 At2 At3 At3 Angle   Force1  ',
-     $'Force2  dAngle/dIteration (MD only)')
- 2800 format ('TORSION RESTRAINT ',4i4,2f8.2,f8.4,f9.6)
- 2900 format ('FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,',
-     $'3f10.5,1x,a5,i3,i2,1x,f8.5)')
- 3000 format ('HETATM',1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,
-     $a5,i3,i2,1x,f8.5)
- 3100 format ('FORMAT CONECT (a6,12i6)')
- 3200 format ('CONECT',12i6)
- 3300 format ('UNIT ENERGY   kcal')
- 3400 format ('ENERGY',5x,f14.6)
- 3500 format ('END')
-      end
-
-************************************************************************
-************************************************************************
-
-      subroutine readc
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkcha.blk"
-#include "cbkconst.blk"
-#include "cbkdistan.blk"
-#include "cbkinit.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-
-      character*6 qident
-      character*20 qhulp
-*     dimension qident(100)
-************************************************************************
-*                                                                      *
-*     Read control file                                                *
-*                                                                      *
-************************************************************************
-c$$$c      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$c      write (65,*) 'In readc'
-c$$$c      call timer(65)
-c$$$c      close (65)
-c$$$c      end if
-      if (mdstep.gt.0.or.nit.gt.0) nmmsav=nmm
-************************************************************************
-*                                                                      *
-*     Set default values                                               *
-*                                                                      *
-************************************************************************
-      nreac=0
-      axis1=200.0d0
-      axis2=200.0d0
-      axis3=200.0d0
-      cutof2=0.001d0
-      cutof3=0.300d0
-      tsetor=298.0d0
-      tset2=298.0d0
-      pset=0.0d0
-      tincr=0.0d0
-      tstep=0.5d0
-*     swa=0.0   !Moved to force field
-*     swb=12.5  !Moved to force field
-      taut=2.5d0
-      taut2=2.5d0
-      ndtau=50000
-      taup=500.0d0
-      vqnd=100.0d0
-      errnh=1.0d0
-      range=2.5d0
-      maxstp=1000
-      nequi=0
-      nmethod=3
-      ncha=3
-      ncha2=1
-      nchaud=1
-      nvlist=25
-      nrep1=5
-      nsav=50
-      icheck=0
-      ivels=0
-      itfix=0
-      ncontrol=25
-      noutpt=0
-      napp=0
-      nsurp=0
-      ncons=2
-      nrand=0
-      nmm=0
-      endpo=1.0d0
-      endpo2=1.0d0
-      nfc=50
-      nsav2=50
-      nmmax=50
-      i5758=0
-      parc1=1.0d0
-      parc2=0.001d0
-      icell=0
-      ingeo=1
-      ccpar=1.0005d0
-      icelo2=0
-      nrdd=0
-      nrddf=200000
-      nbiolab=0
-c      ngeofor=0
-      nincrop=0
-      accerr=2.50d0
-      vrange=2.50d0
-      vlbora=5.00d0
-      nsav3=1000
-      nhop2=25
-      nprevrun=0
-      ndebug=0
-      volcha=10.00d0
-      ixmolo=0
-      inpt=0
-      iconne=0
-      imolde=0
-      ianaly=0
-      icentr=0
-      itrans=0
-      itrout=0
-      tpnrad=300.0d0
-      ityrad=3
-      iexx=1
-      iexy=1
-      iexz=1
-      syscha=0.00d0
-      inmov1=0
-      inmov2=0
-      vfield=0.00d0
-      itstep=0
-      ifreq=0
-      isymm=1
-      icpres=0
-      delvib=0.0001d0
-c     shock variables
-      shock_vel = 2.d0 ! impact velocity for shock simulations (nm/ps)
-      shock_z_sep = 10.0d0 ! separation z value to apply initial velocities in shocks
-      ishock_type = 0.0d0 ! shock type. 0: simple impact; 1: compressing c axis
-c     Hugoniostat variables
-      Hug_E0 = 0.d0 ! Reference energy
-      Hug_P0 = 0.d0 ! Reference pressure
-      Hug_V0 = 0.d0 ! Reference volume
-c     Shear flow simulations for viscosity
-      xImpVcm = 1.d0 ! velocity applied in shear simulations (in nm/ps), left half mover at -xImpVcm and right at +xImpVcm
-c$$$************************************************************************
-c$$$*                                                                      *
-c$$$*     Read control-file                                                *
-c$$$*                                                                      *
-c$$$************************************************************************
-c$$$      open (10,file='control',status='old')
-c$$$   10 read (10,'(a20)',end=20,err=30)qhulp
-c$$$      if (qhulp(1:1).eq.'#') goto 10
-c$$$      read (qhulp,*,err=30)vhulp
-c$$$      read (qhulp,'(8x,a6)',err=30)qident
-c$$$      if (qident.eq.'Hug_V0') Hug_P0=vhulp
-c$$$      if (qident.eq.'Hug_P0') Hug_V0=vhulp
-c$$$      if (qident.eq.'Hug_E0') Hug_E0=vhulp
-c$$$      if (qident.eq.'shea_v') xImpVcm=vhulp
-c$$$      if (qident.eq.'shok_t') ishock_type=int(vhulp)
-c$$$      if (qident.eq.'shok_z') shock_z_sep=vhulp
-c$$$      if (qident.eq.'shok_v') shock_vel=vhulp
-c$$$      if (qident.eq.'nreac') nreac=int(vhulp)
-c$$$      if (qident.eq.'axis1') axis1=vhulp
-c$$$      if (qident.eq.'axis2') axis2=vhulp
-c$$$      if (qident.eq.'axis3') axis3=vhulp
-c$$$      if (qident.eq.'cutof2') cutof2=vhulp
-c$$$      if (qident.eq.'cutof3') cutof3=vhulp
-c$$$      if (qident.eq.'mdtemp') tsetor=vhulp
-c$$$      if (qident.eq.'mdtem2') tset2=vhulp
-c$$$      if (qident.eq.'mdpres') pset=vhulp*0.001
-c$$$      if (qident.eq.'tincr') tincr=vhulp
-c$$$      if (qident.eq.'tstep') tstep=vhulp
-c$$$*     if (qident.eq.'lowtap') swa=vhulp !Moved to force field
-c$$$*     if (qident.eq.'uptap') swb=vhulp  !Moved to force field
-c$$$      if (qident.eq.'tdamp1') taut=vhulp
-c$$$      if (qident.eq.'tdamp2') taut2=vhulp
-c$$$      if (qident.eq.'ntdamp') ndtau=int(vhulp)
-c$$$      if (qident.eq.'pdamp1') taup=vhulp
-c$$$      if (qident.eq.'tdhoov') vqnd=vhulp
-c$$$      if (qident.eq.'achoov') errnh=vhulp/100.0
-c$$$      if (qident.eq.'range') range=vhulp
-c$$$      if (qident.eq.'nmdit') maxstp=int(vhulp)
-c$$$      if (qident.eq.'nmdeqi') nequi=int(vhulp)
-c$$$      if (qident.eq.'imdmet') nmethod=int(vhulp)
-c$$$      if (qident.eq.'icharg') ncha=int(vhulp)
-          nchaold=ncha
-c$$$      if (qident.eq.'ichaen') ncha2=int(vhulp)
-c$$$      if (qident.eq.'ichupd') nchaud=int(vhulp)
-c$$$      if (qident.eq.'iout1') nrep1=int(vhulp)
-c$$$      if (qident.eq.'iout2') nsav=int(vhulp)
-c$$$      if (qident.eq.'icheck') ntest=int(vhulp)
-c$$$      if (qident.eq.'ivels') nvel=int(vhulp)
-c$$$      if (qident.eq.'itfix') ntscale=int(vhulp)
-c$$$      if (qident.eq.'irecon') ncontrol=int(vhulp)
-c$$$      if (qident.eq.'iout3') noutpt=int(vhulp)
-c$$$      if (qident.eq.'iappen') napp=int(vhulp)
-c$$$      if (qident.eq.'isurpr') nsurp=int(vhulp)
-c$$$      if (qident.eq.'itdmet') ncons=int(vhulp)
-c$$$      if (qident.eq.'iravel') nrand=int(vhulp)
-c$$$      if (qident.eq.'imetho') nmm=int(vhulp)
-c$$$      if (qident.eq.'endmm') endpo=vhulp
-          endpoold=endpo
-c$$$      if (qident.eq.'endmd') endpo2=vhulp
-c$$$      if (qident.eq.'imaxmo') nfc=int(vhulp)
-          nfcold=nfc
-c$$$      if (qident.eq.'iout4') nsav2=int(vhulp)
-c$$$      if (qident.eq.'imaxit') nmmax=int(vhulp)
-          nmmaxold=nmmax
-c$$$      if (qident.eq.'iout5') i5758=int(vhulp)
-c$$$      if (qident.eq.'parsca') parc1=vhulp
-c$$$      if (qident.eq.'parext') parc2=vhulp
-c$$$      if (qident.eq.'icelop') icell=int(vhulp)
-          icellold=icell
-c$$$      if (qident.eq.'igeopt') ingeo=int(vhulp)
-c$$$      if (qident.eq.'celopt') ccpar=vhulp
-c$$$      if (qident.eq.'icelo2') icelo2=int(vhulp)
-          icelo2old=icelo2
-c$$$      if (qident.eq.'ideve1') nrdd=int(vhulp)
-c$$$      if (qident.eq.'ideve2') nrddf=int(vhulp)
-c$$$      if (qident.eq.'ibiola') nbiolab=int(vhulp)
-c$$$c      if (qident.eq.'igeofo') ngeofor=int(vhulp)
-c$$$      if (qident.eq.'iincop') nincrop=int(vhulp)
-c$$$      if (qident.eq.'accerr') accincr=vhulp
-c$$$      if (qident.eq.'iout6') nsav3=int(vhulp)
-c$$$      if (qident.eq.'irten') nhop2=int(vhulp)
-c$$$      if (qident.eq.'npreit') nprevrun=int(vhulp)
-c$$$      if (qident.eq.'idebug') ndebug=int(vhulp)
-c$$$      if (qident.eq.'volcha') volcha=vhulp
-c$$$      if (qident.eq.'ixmolo') ixmolo=int(vhulp)
-c$$$      if (qident.eq.'inpt') inpt=int(vhulp)
-c$$$      if (qident.eq.'iconne') iconne=int(vhulp)
-c$$$      if (qident.eq.'imolde') imolde=int(vhulp)
-c$$$      if (qident.eq.'ianaly') ianaly=int(vhulp)
-c$$$      if (qident.eq.'icentr') icentr=int(vhulp)
-c$$$      if (qident.eq.'itrans') itrans=int(vhulp)
-c$$$      if (qident.eq.'itrout') itrout=int(vhulp)
-c$$$      if (qident.eq.'nvlist') nvlist=int(vhulp)
-c$$$      if (qident.eq.'vrange') vrange=vhulp
-c$$$      if (qident.eq.'vlbora') vlbora=vhulp
-c$$$      if (qident.eq.'tpnrad') tpnrad=vhulp
-c$$$      if (qident.eq.'ityrad') ityrad=int(vhulp)
-c$$$      if (qident.eq.'iexx') iexx=int(vhulp)
-c$$$      if (qident.eq.'iexy') iexy=int(vhulp)
-c$$$      if (qident.eq.'iexz') iexz=int(vhulp)
-c$$$      if (qident.eq.'syscha') syscha=vhulp
-c$$$      if (qident.eq.'inmov1') inmov1=int(vhulp)
-c$$$      if (qident.eq.'inmov2') inmov2=int(vhulp)
-c$$$      if (qident.eq.'itstep') itstep=int(vhulp)
-c$$$      if (qident.eq.'ifreq') ifreq=int(vhulp)
-c$$$      if (qident.eq.'isymm') isymm=int(vhulp)
-c$$$      if (qident.eq.'icpres') icpres=int(vhulp)
-c$$$      if (qident.eq.'delvib') delvib=vhulp
-c$$$      goto 10
-c$$$   20 continue
-      close (10)
-      axis(1)=axis1
-      axis(2)=axis2
-      axis(3)=axis3
-      if (axiss(1).gt.zero) then
-      axis(1)=axiss(1)
-      axis(2)=axiss(2)
-      axis(3)=axiss(3)
-      end if
-      if (tincr.lt.0.0001.and.tincr.gt.-0.0001) tset=tsetor
-      iequi=1
-      if (nequi.gt.0) iequi=0
-      if (iopt.eq.1.and.napp.eq.1) then
-      stop 'No fort.7 and fort.8 append with iopt=1 !'
-      end if
-      if (mdstep.gt.0.or.nit.gt.0) nmm=nmmsav
-      if (mdstep.gt.0.and.itstep.eq.1) then
-      tstepmax=tstep
-      tstep=tstep*(tsetor/tempmd)
-      if (tstep.gt.tstepmax) tstep=tstepmax
-      end if
-      tstep=1.0d-15*tstep
-      taus=taut
-      taut=1.0d-15*taut
-      taut2=1.0d-15*taut2
-      taup=1.0d-15*taup
-      ts2=tstep/2.0
-      ts22=tstep*ts2
-      return
-   30 continue
-      write (*,*)'Error reading control-file'
-      stop 'Error reading control-file'
-************************************************************************
-*                                                                      *
-*     Format part                                                      *
-*                                                                      *
-************************************************************************
- 1050 format (f7.3)
- 1055 format (f7.4)
- 1056 format (f9.4)
- 1060 format (i8)
- 1070 format (f7.5)
-      end
-************************************************************************
-************************************************************************
-
-      subroutine staint
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkdcell.blk"
-#include "cbkqa.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-      dimension bvt(nat,4)
-************************************************************************
-*                                                                      *
-*     Generate cartesian coordinates from internal coordinate input    *
-*                                                                      *
-************************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In staint'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      k=0
-   10 read (3,1200,end=20,err=20)(ijk(k+1,k1),k1=1,3),k2,qa(k+1),
-     $bvt(k+1,3),bvt(k+1,2),bvt(k+1,1)
-      qlabel(k+1)=qa(k+1)
-      qresi1(k+1)='   '
-      qresi2(k+1)=' '
-      qresi3(k+1)='     '
-      qffty(k+1)='     '
-      if (k2.ne.k+1) then
-      write (*,*)'Wrong order in internal coordinates at atom:',k2
-      goto 20
-*     stop 'Wrong order in internal coordinates'
-      end if
-      k=k+1
-      if (k.gt.nat) then
-      write (*,*)na,nat
-      stop 'Maximum number of atoms exceeded'
-      end if
-      goto 10
-   20 continue
-      na=k
-      
-************************************************************************
-*                                                                      *
-*     CALCULATION OF CARTESIAN COORDINATES FROM INTERNAL COORDINAATES  *
-*                                                                      *
-************************************************************************
-
-   12 C(1,1)=ZERO
-      C(1,2)=ZERO
-      C(1,3)=ZERO
-      C(2,1)=BVT(2,1)
-      C(2,2)=ZERO
-      C(2,3)=ZERO
-      HR=(BVT(3,2)-90.0D0)*DGRRDN
-      C(3,1)=C(2,1)+BVT(3,1)*SIN(HR)
-      C(3,2)=BVT(3,1)*COS(HR)
-      C(3,3)=ZERO
-      DO 32 K1=4,NA
-      J=IJK(K1,2)
-      KB=K1-1
-      XH=C(J,1)
-      YH=C(J,2)
-      ZH=C(J,3)
-      DO 13 K2=1,KB
-      C(K2,1)=C(K2,1)-XH
-      C(K2,2)=C(K2,2)-YH
-      C(K2,3)=C(K2,3)-ZH
-      DO 13 K3=1,3
-   13 IF (ABS(C(K2,K3)).LT.1.0D-15) C(K2,K3)=1.0D-15
-      K=IJK(K1,3)
-      P2=C(K,2)*C(K,2)+C(K,3)*C(K,3)
-      IF (P2.NE.ZERO) THEN
-      P=SQRT(P2)
-      Q=SQRT(C(K,1)*C(K,1)+P2)
-      SA=C(K,2)/P
-      CA=C(K,3)/P
-      SB=-C(K,1)/Q
-      CB=P/Q
-      ELSE
-      SA=ZERO
-      CA=ONE
-      SB=ONE
-      CB=ZERO
-      ENDIF
-      DO 16 K2=1,KB
-      AZ=C(K2,1)
-      BZ=C(K2,2)
-      C(K2,1)=AZ*CB+BZ*SB*SA+C(K2,3)*SB*CA
-      C(K2,2)=BZ*CA-C(K2,3)*SA
-   16 C(K2,3)=-AZ*SB+BZ*CB*SA+C(K2,3)*CB*CA
-      IF (C(K,3).LE.ZERO) THEN
-      DO 17 K2=1,KB
-   17 C(K2,3)=-C(K2,3)
-      ENDIF
-      I=IJK(K1,1)
-      IF (1.0D5*ABS(C(I,1)).LE.ABS(C(I,2))) THEN
-      T1=HALF*PI
-      ELSE
-      YX=ABS(C(I,2)/C(I,1))
-      T1=ATAN(YX)
-      ENDIF
-      IF (C(I,1).GE.ZERO.AND.C(I,2).LT.ZERO) T1=TWO*PI-T1
-      IF (C(I,1).LT.ZERO.AND.C(I,2).GE.ZERO) T1=PI-T1
-      IF (C(I,1).LT.ZERO.AND.C(I,2).LT.ZERO) T1=T1+PI
-      DO 31 K2=1,KB
-      IF (C(K2,1).EQ.ZERO.AND.C(K2,2).EQ.ZERO) GOTO 31
-      IF (1.0D5*ABS(C(K2,1)).LT.ABS(C(K2,2))) THEN
-      T2=HALF*PI
-      ELSE
-      YX=ABS(C(K2,2)/C(K2,1))
-      T2=ATAN(YX)
-      ENDIF
-      IF (C(K2,1).GE.ZERO.AND.C(K2,2).LT.ZERO) T2=TWO*PI-T2
-      IF (C(K2,1).LT.ZERO.AND.C(K2,2).GE.ZERO) T2=PI-T2
-      IF (C(K2,1).LT.ZERO.AND.C(K2,2).LT.ZERO) T2=T2+PI
-      T3=T2-T1
-      IF (T3.LT.ZERO)T3=T3+TWO*PI
-      RZ=SQRT(C(K2,1)*C(K2,1)+C(K2,2)*C(K2,2))
-      C(K2,1)=RZ*COS(T3)
-      C(K2,2)=RZ*SIN(T3)
-   31 CONTINUE
-      HR=(BVT(K1,2)-90.0D0)*DGRRDN
-      HT=BVT(K1,3)*DGRRDN
-      CHR=COS(HR)
-      C(K1,1)=BVT(K1,1)*CHR*COS(HT)
-      C(K1,2)=BVT(K1,1)*CHR*SIN(HT)
-   32 C(K1,3)=C(IJK(K1,3),3)+BVT(K1,1)*SIN(HR)
-      
-      return
- 1200 FORMAT(4I3,1X,A2,3F10.5,4X,I1,F10.5)
-      end
-************************************************************************
-************************************************************************
-
-      subroutine outint
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkconst.blk"
-#include "cbkia.blk"
-#include "cbkinit.blk"
-#include "cbknubon2.blk"
-#include "cbkqa.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbksrtbon1.blk"
-************************************************************************
-*                                                                      *
-*     Output internal coordinates                                      *
-*                                                                      *
-************************************************************************
-      dimension dvdc(3,3),dargdc(3,3)
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In outint'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      write (91,50)qmol
-      open (82,file='output.MOP',status='unknown')
-      write (82,*)
-      write (82,'(a40)')qmol
-      write (82,*)
-      close (82)
-
-*     IF (NMOLO.GT.1) THEN
-*     WRITE(6,*)' OUTPUT INTERNAL COORDINATES NOT POSSIBLE FOR ',
-*    $'CALCULATION ON MORE THAN ONE MOLECULE'
-*     RETURN
-*     END IF
-
-************************************************************************
-*                                                                      *
-*     Output of internal coordinates.                                  *
-*     First 3 atoms of other input file.                               *
-*                                                                      *
-************************************************************************
-      N1=1
-      N2=2
-      N3=3
-C      open (82,file='output.MOP',status='unknown',access='append')
-      write(91,100)N1,qa(n1)
-      write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n1),
-     $zero,nzero,zero,nzero,zero,nzero,nzero,nzero,nzero
-      call dista2(n1,n2,rr,dx,dy,dz)
-      write(91,200)N1,N2,qa(n2),RR
-      write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n2),
-     $rr,none,zero,nzero,zero,nzero,n1,nzero,nzero
-      close (82)
-
-      call dista2(n2,n3,rr,dx,dy,dz)
-      hv=zero
-      call calvalres(n1,n2,n3,arg,hv,dvdc,dargdc)
-      WRITE(91,300)N1,N2,N3,qa(n3),rdndgr*HV,RR
-C      open (82,file='output.MOP',status='unknown',access='append')
-      write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n3),
-     $rr,none,rdndgr*hv,none,zero,nzero,n2,n1,nzero
-      close (82)
-
-      naih=3
-      
-      do i1=naih+1,na
-      bomax=zero
-      j1=0
-      do i2=1,ia(i1,2)
-      iob=ia(i1,2+i2)
-      ncubo=nubon2(i1,i2)
-      if (bo(ncubo).gt.bomax.and.iob.lt.i1) then
-      bomax=bo(ncubo)
-      j1=iob
-      end if
-      end do
-      if (j1.eq.0) j1=i1-1
-      call dista2(j1,i1,rr,dx,dy,dz)
-      
-      bomax=zero
-      j2=0
-      do i2=1,ia(j1,2)
-      iob=ia(j2,2+i2)
-      ncubo=nubon2(j1,i2)
-      if (bo(ncubo).gt.bomax.and.iob.lt.i1.and.
-     $abo(iob).gt.bo(ncubo)+0.2) then
-      bomax=bo(ncubo)
-      j2=iob
-      end if
-      end do
-      if (j2.eq.0) j2=i1-2
-      if (j2.eq.j1) j2=j2+1
-
-      call calvalres(j2,j1,i1,arg,hh,dvdc,dargdc)
-
-      bomax=zero
-      j3=0
-      do i2=1,ia(j2,2)
-      iob=ia(j2,2+i2)
-      ncubo=nubon2(j2,i2)
-      if (bo(ncubo).gt.bomax.and.iob.lt.i1.and.iob.ne.j1) then
-      bomax=bo(ncubo)
-      j3=iob
-      end if
-      end do
-      if (j3.eq.0) j3=i1-3
-      if (j3.eq.j2.and.j3.ne.j1-1) j3=j3+1
-      if (j3.eq.j2.and.j3.ne.j1-2) j3=j3+2
-      if (j3.eq.j1.and.j3.ne.j2-1) j3=j3+1
-      if (j3.eq.j1.and.j3.ne.j2-2) j3=j3+2
-
-      call caltor(j3,j2,j1,i1,ht)
-
-      write(91,400)j3,j2,j1,i1,qa(i1),ht,rdndgr*hh,rr
-C      open (82,file='output.MOP',status='unknown',access='append')
-      write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(i1),
-     $rr,none,rdndgr*hh,none,ht,none,j1,j2,j3
-      close (82)
-      end do
-
-      close(82)
-      return
-   50 format ('  I',2x,a60)
-  100 FORMAT(9X,I3,1x,a2)
-  200 FORMAT(6X,2I3,1x,a2,20X,F10.5)
-  300 FORMAT(3X,3I3,1x,a2,10X,2F10.5)
-  400 FORMAT(4I3,1x,a2,3F10.5)
-
-      end
-************************************************************************
-************************************************************************
-
-      subroutine outres
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbkch.blk"
-#include "cbkd.blk"
-#include "cbkenergies.blk"
-#include "cbkh.blk"
-#include "cbkimove.blk"
-#include "cbkrbo.blk"
-#include "cbktorang.blk"
-#include "cbktorsion.blk"
-#include "cbktregime.blk"
-#include "cbkvalence.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-#include "cbkinit.blk"
-
-************************************************************************
-*                                                                      *
-*     Output molecular data                                            *
-*                                                                      *
-************************************************************************
-      dimension isort(100),iad1(100),iad2(100),iad3(100),iad4(100)
-      character*60 qm2
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In outres'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      read (9,100,end=50)idata,qm2
-*     if (qm2.ne.qmol) then
-*     write (*,*)'Wrong molecule in outres-file'
-*     write (*,*)qmol
-*     write (*,*)qm2
-*     return
-*     end if
-      do 25 i1=1,idata
-      read (9,200)isort(i1),iad1(i1),iad2(i1),iad3(i1),iad4(i1)
-      ndata2=ndata2+1
-
-      if (isort(i1).eq.1) then
-*     do i2=1,nbon
-*     if (ib(i2,2).eq.iad1(i1).and.ib(i2,3).eq.iad2(i1)) then
-*     if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),rbo(i2)
-*     caldat(ndata2)=rbo(i2)
-*     end if
-*     end do
-      call dista2(iad1(i1),iad2(i1),dish,dx,dy,dz)
-      write (81,*)iad1(i1),iad2(i1),dish
-      caldat(ndata2)=dish
-      end if
-
-      if (isort(i1).eq.2) then
-      do i2=1,nval
-      if (iv(i2,2).eq.iad1(i1).and.iv(i2,3).eq.iad2(i1).and.
-     $iv(i2,4).eq.iad3(i1)) then
-      if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),
-     $iad3(i1),h(i2)*rdndgr
-      caldat(ndata2)=h(i2)*rdndgr
-      end if
-      end do
-      end if
-
-      if (isort(i1).eq.3) then
-      do i2=1,ntor
-      if (it(i2,2).eq.iad1(i1).and.it(i2,3).eq.iad2(i1).and.
-     $it(i2,4).eq.iad3(i1).and.it(i2,5).eq.iad4(i1)) then
-      if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),iad3(i1),iad4(i1),
-     $abs(thg(i2))
-      caldat(ndata2)=abs(thg(i2))
-      end if
-      end do
-      end if
-
-      if (isort(i1).eq.4) then
-      if (iopt.ne.1) write (81,*)estrmin
-      caldat(ndata2)=estrmin
-      end if
-
-      if (isort(i1).eq.5) then
-      if (iopt.ne.1) write (81,*)estrmin
-      caldat(ndata2)=estrmin
-      end if
-
-      if (isort(i1).eq.6) then
-      if (iopt.ne.1) write (81,*)iad1(i1),axiss(iad1(i1))
-      caldat(ndata2)=axiss(iad1(i1))
-      end if
-
-      if (isort(i1).eq.7) then
-      if (iopt.ne.1) write (81,*)eco
-      caldat(ndata2)=eco
-      end if
-
-      if (isort(i1).eq.8) then
-      do i2=1,nbon
-      if (ib(i2,2).eq.iad1(i1).and.ib(i2,3).eq.iad2(i1)) then
-      if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),bo(i2)
-      caldat(ndata2)=bo(i2)
-      end if
-      end do
-      end if
-
-      if (isort(i1).eq.9) then
-      if (iopt.ne.1) write (81,*)ch(iad1(i1))
-      caldat(ndata2)=ch(iad1(i1))
-      end if
-      
-      if (isort(i1).eq.10) then
-      rmsg=0.0
-      nmovh=0
-      do i2=1,na
-      do i3=1,3
-      rmsg=rmsg+imove(i2)*d(i3,i2)*d(i3,i2)
-      nmovh=nmovh+imove(i2)
-      end do
-      end do
-      rmsg=sqrt(rmsg/float(nmovh*3))
-
-      if (iopt.ne.1) write (81,*)rmsg
-      caldat(ndata2)=rmsg
-      end if
-
-      if (isort(i1).eq.11) then
-      if (iopt.ne.1) write (81,*)1000.0*pressu
-      caldat(ndata2)=1000.0*pressu
-      end if
-
-   25 continue
-      
-   50 return
-************************************************************************
-*                                                                      *
-*     Format part                                                      *
-*                                                                      *
-************************************************************************
-  100 format (i3,a60)
-  200 format (5i3)
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readgeo
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkdistan.blk"
-#include "cbkinit.blk"
-#include "cbkqa.blk"
-#include "cbksrtbon1.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-      character*80 qromb
-      character*25 qfileh
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readgeo'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      if (ngeofor.eq.-1) return
-
-********************************************************************** 
-*                                                                    *
-*     Read in system geometry                                        *
-*                                                                    *
-********************************************************************** 
-      if (ngeofor.eq.0) then
-      call readdelphi (qfileh,iend,naold)
-      namov=na
-      end if
- 
-      if (ngeofor.eq.1) then
-      call readbgf(iend,naold)
-      end if
- 
-
-
-      if (ngeofor.eq.2) then
-**********************************************************************
-*                                                                    *
-*     Read in free format (xmol) geometry                            *
-*                                                                    *
-**********************************************************************
-      qr='1'
-      read (3,'(i6)')na
-      namov=na
-      read (3,'(a60)')qmol
-      do i1=1,na
-      read (3,'(a80)')qromb
-      ifirstchar=80
-      do i2=1,80
-      if (qromb(i2:i2).ne.' '.and.i2.lt.ifirstchar) ifirstchar=i2
-      end do
-      read (qromb(ifirstchar:80),'(a2)')qa(i1)
-      read (qromb(ifirstchar+2:80),*)c(i1,1),c(i1,2),c(i1,3)
-      qlabel(i1)=qa(i1)
-      qresi1(i1)='   '
-      qresi2(i1)=' '
-      qresi3(i1)='     '
-      qffty(i1)='     '
-      end do
-      ibity=1
-      axiss(1)=-1.0
-      end if
- 
- 
-      if (ngeofor.eq.3) then
-**********************************************************************
-*                                                                    *
-*     Read in ChemDraw CC1-file                                      *
-*                                                                    *
-**********************************************************************
-      qr='1'
-      read (3,*)na
-      namov=na
-      read (3,'(a60)')qmol
-      do i1=1,na
-      read (3,'(2x,a2,5x,3f12.6)')qa(i1),c(i1,1),c(i1,2),c(i1,3)
-      end do
-      end if
-
-      if (ngeofor.eq.4) then
-**********************************************************************
-*                                                                    *
-*     Read in .pdb-format                                            *
-*                                                                    *
-**********************************************************************
-      qr='C'
-      call readpdb(iendf)
-      namov=na
-      ibity=1
-      axiss(1)=-1.0
-      qfile(nprob)=qmol
-      if (iendf.eq.1) stop 'End-of-file while reading in .pdb'
-      end if
-
-**********************************************************************
-*                                                                    *
-*     Set up periodic system                                         *
-*                                                                    *
-**********************************************************************
-      axis(1)=axiss(1)
-      axis(2)=axiss(2)
-      axis(3)=axiss(3)
-      angle(1)=angles(1)
-      angle(2)=angles(2)
-      angle(3)=angles(3)
-      if (axiss(1).lt.zero) then
-      axis(1)=axis1
-      axis(2)=axis2
-      axis(3)=axis3
-      angle(1)=90.0
-      angle(2)=90.0
-      angle(3)=90.0
-      end if
-      halfa=angle(1)*dgrrdn
-      hbeta=angle(2)*dgrrdn
-      hgamma=angle(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axis(1)*sinbet*sinphi
-      tm21=axis(1)*sinbet*cosphi
-      tm31=axis(1)*cosbet
-      tm22=axis(2)*sinalf
-      tm32=axis(2)*cosalf
-      tm33=axis(3)
-
-      return
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readdelphi (qfileh,iend,naold)
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkdistan.blk"
-#include "cbkff.blk"
-#include "cbkh.blk"
-#include "cbkinit.blk"
-#include "cbkqa.blk"
-#include "cbkrestr.blk"
-#include "cbksrtbon1.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-      character*25 qfileh
-********************************************************************** 
-*                                                                    *
-*     Read in geometries in Delphi-format (xyz)                      *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readdelphi'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      if (imodfile.eq.1) then
-      open (3,file=qfileh,status='old')
-      end if
-      nmmax=nmmaxold
-      nfc=nfcold
-      ibity=1
-      iredo=1
-      endpo=endpoold
-      icell=icellold
-      icelo2=icelo2old
-      iend=0
-      read (3,1000,end=900)qr,qmol 
-********************************************************************** 
-*                                                                    *
-*     Read in restraint information (optional)                       *
-*                                                                    *
-********************************************************************** 
-      if (qr.eq.'R'.or.qr.eq.'P'.or.qr.eq.'X') then
-      qmol=qmol(7:60)
-      qmolset(nuge)=qmol
-      read (18,1070,end=4,err=4) nrestra
-      do i1=1,nrestra
-      read (18,1090)irstra(i1,1),irstra(i1,2),rrstra(i1),vkrstr(i1),
-     $vkrst2(i1),rrcha(i1)
-      end do
-    4 continue
-      end if
-********************************************************************** 
-*                                                                    *
-*     Read in torsion restraint information (optional)               *
-*                                                                    *
-********************************************************************** 
-      if (qr.eq.'T'.or.qr.eq.'X') then
-      if (qr.eq.'T') then
-      qmol=qmol(7:60)
-      qmolset(nuge)=qmol
-      end if
-      read (28,1070,end=6,err=6) nrestrat
-      do i1=1,nrestrat
-      read (28,1091)irstrat(i1,1),irstrat(i1,2),irstrat(i1,3),
-     $irstrat(i1,4),trstra(i1),vkrt(i1),vkr2t(i1),rtcha(i1)
-      end do
-    6 continue
-      end if
-********************************************************************** 
-*                                                                    *
-*     Read in valency angle restraint information (optional)         *
-*                                                                    *
-********************************************************************** 
-      if (qr.eq.'V') then
-      qmol=qmol(7:60)
-      qmolset(nuge)=qmol
-      read (38,1070,end=7,err=7) nrestrav
-      do i1=1,nrestrav
-      read (38,1092)irstrav(i1,1),irstrav(i1,2),irstrav(i1,3),
-     $vrstra(i1),vkrv(i1),vkr2v(i1)
-      end do
-    7 continue
-      end if
-********************************************************************** 
-*                                                                    *
-*     Read in geometry                                               *
-*                                                                    *
-********************************************************************** 
-      ibh2=0
-      iequi=1
-      iexco=0
-      if (nequi.gt.0) iequi=0
-      axiss(1)=-1.0
-
-      if (qr.eq.'O'.or.qr.eq.'L') stop 'Not xyz-format'
-
-      if (qr.eq.'I') then      !Delphi internal coordinates
-      if (nsurp.ge.2) stop 'Int.coordinates only with 1 gemetry' 
-      call staint
-      goto 20
-      end if
-
-      if (qr.eq.'B') then      !Previous geometry with volume reduction
-      read (3,*)
-      vred=(1.0-0.01*volcha)**(0.33333)
-      iexco=1
-      na=naold
-      do i1=1,3
-      qmol=qmol
-      axiss(i1)=vred*axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      c(i2,i1)=vred*c(i2,i1)
-      end do
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-
-      goto 20
-      end if
-
-      if (qr.eq.'S') then      !Previous geometry with volume expansion
-      read (3,*)
-      vexp=(1.0+0.01*volcha)**(0.33333)
-      na=naold
-      iexco=1
-      do i1=1,3
-      qmol=qmol
-      axiss(i1)=vexp*axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      c(i2,i1)=vexp*c(i2,i1)
-      end do
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-
-      goto 20
-      end if
-
-      if (qr.eq.'F'.or.qr.eq.'Y'.or.qr.eq.'3'.or.qr.eq.'5'.
-     $or.qr.eq.'P') then 
-      kx=0
-      ky=0
-      kz=0
-      ibity=2
-      read(3,1005)axiss(1),axiss(2),axiss(3)
-      read(3,1005)angles(1),angles(2),angles(3)
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-
-      end if
-
-      if (qr.eq.'M'.or.qr.eq.'A') then 
-      nmmsav=nmm
-      nmm=2 
-      end if
-
-      if (qr.eq.'A') nmm=1
-
-      if (qr.eq.'D') then
-      endpo=endpo/25 
-      nmmax=nmmax*5
-      qruid='HIGH PRECISION'
-      end if
-
-      if (qr.eq.'H') then
-      nmmax=nmmax/10
-      qruid='LOW PRECISION'
-      end if
-
-      if (qr.eq.'1'.or.qr.eq.'5') then
-      nmm=1
-      nmmax=1
-      qruid='SINGLE POINT'
-      end if
-
-      if (qr.eq.'Y') then
-      icell=0
-      qruid='NO CELL OPT'
-      end if
-
-   10 read (3,1100,end=20,err=20)ir,qa(na+1),(c(na+1,i2),i2=1,3)
-      qlabel(na+1)=qa(na+1)
-      qresi1(na+1)='   '
-      qresi2(na+1)=' '
-      qresi3(na+1)='     '
-      qffty(na+1)='     '
-      if (ir.eq.0) goto 20
-      na=na+1
-
-      if (na.gt.nat) then
-      write (*,*)'Maximum number of atom exceeded ',na,nat
-      stop 'Maximum number of atoms exceeded'
-      end if
-
-      goto 10
-   20 continue
-
-      if (imodfile.eq.1) close (3)
-
-      return
-  900 iend=1
-      return
- 1000 format (2x,a1,1x,a60)
- 1005 format (3f10.4)
- 1070 format (i3)
- 1090 format (2i4,2f8.4,f8.6,f10.8)
- 1091 format (4i4,2f8.4,3f8.6)
- 1092 format (3i4,2f8.4,2f8.6)
- 1100 format (i4,1x,a2,3x,3d22.15,1x,a5,1x,i5)
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readbgf(iendf,naold)
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkcha.blk"
-#include "cbkcharmol.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkdistan.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkh.blk"
-#include "cbkimove.blk"
-#include "cbkinit.blk"
-#include "cbkqa.blk"
-#include "cbkrestr.blk"
-#include "cbksrtbon1.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-      character*80 qromb
-      character*2 qrom
-      character*5 quen
-      character*5 qlabhulp
-      character*25 qfileh
-      character*200 qhulp
-********************************************************************** 
-*                                                                    *
-*     Read in BIOGRAF-geometry                                       *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readbgf'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      iendf=0
-      ienread=0
-      iredo=0
-      qremark(1)=' '
-      enmol=zero
-      formol=zero
-c$$$      if (imodfile.eq.1) then
-c$$$      open (3,file=qfileh,status='old')
-c$$$      end if
-      open (3,file='fort.3',status='old')
-      read (3,'(a40)',end=900)qromb
-      ibity=0
-      if (qromb(1:6).eq.'BIOGRF') ibity=1
-      if (qromb(1:6).eq.'XTLGRF') ibity=2
-      if (ibity.eq.0) then
-      write (*,*)qromb(1:6)
-      stop 'Unknown Biograf-file'
-      end if
-      read (qromb,'(6x,i4)')ibgfversion
-      if (ibity.eq.1) qr='C'
-      if (ibity.eq.2) qr='F'
-      iremark=0
-      iformat=0
-      iline=0
-      iexco=0
-      iruid=1
-      vvol=1.0
-      nmcharge=0
-      nmmax=nmmaxold
-      nfc=nfcold
-      ncha=nchaold
-      endpo=endpoold
-      icell=icellold
-      icelo2=icelo2old
-      axiss(1)=-1.0
-
-   30 read (3,'(a200)',end=46,err=40)qhulp
-      qstrana1(1:200)=qhulp
-      iline=iline+1
-      irecog=0
-
-      if (qhulp(1:6).eq.'DESCRP') then
-      read (qhulp,'(7x,a40)',end=46,err=46)qmol
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'REMARK') then
-      if (iremark.lt.20) iremark=iremark+1
-      read (qhulp,'(7x,a40)',end=46,err=46)qremark(iremark)
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'FORMAT') then
-      if (iformat.lt.20) iformat=iformat+1
-      read(qhulp,'(7x,a40)',end=46,err=46)qformat(iformat)
-      irecog=1
-      end if
-
-      if (qhulp(1:7).eq.'VCHANGE') then
-      read (qhulp(8:60),*)vvol
-      vred=(1.0+(vvol-1.0))**(0.33333333)
-      iexco=1
-      na=naold
-      qmol=qmol
-      do i1=1,3
-      axiss(i1)=vred*axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      cglobal(i2,i1)=vred*cglobal(i2,i1)
-      end do
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-      irecog=1
-      end if
-
-      if (qhulp(1:7).eq.'VCHANGX') then
-      read (qhulp(8:60),*)vvol
-      vred=vvol
-      iexco=1
-      na=naold
-      qmol=qmol
-      do i1=1,3
-      axiss(i1)=axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      cglobal(i2,i1)=cglobal(i2,i1)
-      end do
-      end do
-
-      axiss(1)=vred*axiss(1)
-      do i2=1,na
-      cglobal(i2,1)=vred*cglobal(i2,1)
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-      irecog=1
-      end if
-
-      if (qhulp(1:7).eq.'VCHANGY') then
-      read (qhulp(8:60),*)vvol
-      vred=vvol
-      iexco=1
-      na=naold
-      qmol=qmol
-      do i1=1,3
-      axiss(i1)=axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      cglobal(i2,i1)=cglobal(i2,i1)
-      end do
-      end do
-
-      axiss(2)=vred*axiss(2)
-      do i2=1,na
-      cglobal(i2,2)=vred*cglobal(i2,2)
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-      irecog=1
-      end if
-
-      if (qhulp(1:7).eq.'VCHANGZ') then
-      read (qhulp(8:60),*)vvol
-      vred=vvol
-      iexco=1
-      na=naold
-      qmol=qmol
-
-      do i1=1,3
-      axiss(i1)=axis(i1)
-      angles(i1)=angle(i1)
-      do i2=1,na
-      cglobal(i2,i1)=cglobal(i2,i1)
-      end do
-      end do
-
-      axiss(3)=vred*axiss(3)
-      do i2=1,na
-      cglobal(i2,3)=vred*cglobal(i2,3)
-      end do
-
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      ibity=2
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'CRYSTX') then
-      read (qhulp,'(8x,6f11.5)',end=46,err=46)axiss(1),
-     $axiss(2),axiss(3),angles(1),angles(2),angles(3)
-      kx=0
-      ky=0
-      kz=0
-      halfa=angles(1)*dgrrdn
-      hbeta=angles(2)*dgrrdn
-      hgamma=angles(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axiss(1)*sinbet*sinphi
-      tm21=axiss(1)*sinbet*cosphi
-      tm31=axiss(1)*cosbet
-      tm22=axiss(2)*sinalf
-      tm32=axiss(2)*cosalf
-      tm33=axiss(3)
-      kx=int(2.0*swb/tm11)
-      ky=int(2.0*swb/tm22)
-      kz=int(2.0*swb/tm33)
-      qr='F'
-      if (nmmax.eq.1.and.nmmaxold.gt.1) qr='5'
-      if (icell.eq.0.and.icellold.gt.0) qr='Y'
-      ibity=2
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'PERIOD') then
-      read (qhulp,'(7x,i3)',end=46,err=46)iperiod
-      irecog=1
-      end if
-
-      if (qhulp(1:4).eq.'AXES') then
-      read (qhulp,'(7x,a3)',end=46,err=46)qbgfaxes
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'SGNAME') then
-      read (qhulp,'(7x,a3)',end=46,err=46)qbgfsgn
-      irecog=1
-      end if
-
-*     if (qhulp(1:5).eq.'CELLS') then
-*     read (qhulp,'(7x,*)',end=40,err=40)kx,ky,kz
-*     irecog=1
-*     end if
-
-      if (qhulp(1:6).eq.'HETATM') then
-      if (ibgfversion.lt.400) then
-      read (qhulp,
-     $'(7x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)'
-     $,end=40,err=40)
-     $ir,qlabel(na+1),qresi1(na+1),qresi2(na+1),qresi3(na+1),
-     $cglobal(na+1,1),cglobal(na+1,2),
-     $cglobal(na+1,3),qffty(na+1),ibgr1(na+1),ibgr2(na+1),
-     $chgglobal(na+1)
-      else
-      stop 'Unsupported Biograf-version'
-      end if
-      qlabhulp=qlabel(na+1)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:5)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:4)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:3)
-      if (qlabhulp(1:1).eq.'C ') qa(na+1)='C '
-      if (qlabhulp(1:2).eq.'Ca') qa(na+1)='Ca'
-      if (qlabhulp(1:2).eq.'Cl') qa(na+1)='Cl'
-      if (qlabhulp(1:2).eq.'Cu') qa(na+1)='Cu'
-      if (qlabhulp(1:2).eq.'Co') qa(na+1)='Co'
-      if (qlabhulp(1:1).eq.'H ') qa(na+1)='H '
-      if (qlabhulp(1:2).eq.'He') qa(na+1)='He'
-      if (qlabhulp(1:1).eq.'N ') qa(na+1)='N '
-      if (qlabhulp(1:2).eq.'Ni') qa(na+1)='Ni'
-      if (qlabhulp(1:1).eq.'O ') qa(na+1)='O '
-      if (qlabhulp(1:1).eq.'B ') qa(na+1)='B '
-      if (qlabhulp(1:1).eq.'F ') qa(na+1)='F '
-      if (qlabhulp(1:2).eq.'Fe') qa(na+1)='Fe'
-      if (qlabhulp(1:1).eq.'P ') qa(na+1)='P '
-      if (qlabhulp(1:1).eq.'S ') qa(na+1)='S '
-      if (qlabhulp(1:1).eq.'Y ') qa(na+1)='Y '
-      if (qlabhulp(1:2).eq.'Al ') qa(na+1)='Al'
-      if (qlabhulp(1:2).eq.'Au ') qa(na+1)='Au'
-      if (qlabhulp(1:2).eq.'Si') qa(na+1)='Si'
-      if (qlabhulp(1:2).eq.'Pt') qa(na+1)='Pt'
-      if (qlabhulp(1:2).eq.'Mo') qa(na+1)='Mo'
-      if (qlabhulp(1:2).eq.'Mg') qa(na+1)='Mg'
-      if (qlabhulp(1:2).eq.'Ar') qa(na+1)='Ar'
-      if (qlabhulp(1:2).eq.'Zr') qa(na+1)='Zr'
-      if (qlabhulp(1:2).eq.'Ti') qa(na+1)='Ti'
-      if (qlabhulp(1:2).eq.'Ru') qa(na+1)='Ru'
-      if (qlabhulp(1:2).eq.'Ba') qa(na+1)='Ba'
-      if (qlabhulp(1:2).eq.'Bi') qa(na+1)='Bi'
-      if (qlabhulp(1:2).eq.'Li') qa(na+1)='Li'
-      if (qlabhulp(1:2).eq.'V ') qa(na+1)='V '
-      if (qlabhulp(1:2).eq.'X ') qa(na+1)='X '
-      na=na+1
-      if (na.gt.nattot) then
-      write (*,*)'Number of atoms:read ',na
-      write (*,*)'Maximum number of atoms: ',nattot
-      stop 
-     $'Maximum number of atoms exceeded; increase nattot in cbka.blk'
-      end if
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'RUTYPE') then          !run-type identifiers
-      irecrun=0
-      read (qhulp,'(7x,a40)',end=46,err=46)qruid
-
-      if (qruid(1:10).eq.'NORMAL RUN') then
-      iruid=0
-      irecrun=1
-      end if
-
-      if (qruid(1:14).eq.'HIGH PRECISION') then
-      endpo=endpo/25 
-      nmmax=nmmax*5
-      qr='D'
-      iruid=1
-      irecrun=1
-      end if
-
-      if (qruid(1:13).eq.'LOW PRECISION') then
-      nmmax=nmmax/10
-      qr='H'
-      iruid=1
-      irecrun=1
-      end if
-
-      if (qruid(1:12).eq.'SINGLE POINT') then
-      iruid=1
-      nmmax=1
-      qr='1'
-      if (ibity.eq.2) qr='5'
-      irecrun=1
-      end if
-
-      if (qruid(1:11).eq.'NO CELL OPT') then
-      iruid=1
-      icell=0
-      if (ibity.eq.2) qr='Y'
-      irecrun=1
-      end if
-
-      if (qruid(1:8).eq.'CELL OPT') then
-      iruid=1
-      icell=1
-      iexco=0   !Override from VCHANGE
-      read (qruid,'(8x,i6)',end=46,err=46)ncellopt
-      if (ncellopt.eq.2) icell=2 !cell optimisation during energy minimisation 
-      if (ncellopt.eq.3) icelo2=4  !c/a optimisation
-      if (ncellopt.eq.4) icelo2=1  !only a optimisation
-      if (ncellopt.eq.5) icelo2=2  !only b optimisation
-      if (ncellopt.eq.6) icelo2=3  !only c optimisation
-      if (ncellopt.eq.7) then
-      icelo2=4  !c/a optimisation
-      icell=2 !cell optimisation during energy minimisation
-      end if
-      if (ibity.eq.2) qr='F'
-      irecrun=1
-      end if
-
-      if (qruid(1:6).eq.'MAXMOV') then
-      iruid=1
-      read (qruid,'(6x,i6)',end=46,err=46)nfc
-      irecrun=1
-      end if
-
-      if (qruid(1:4).eq.'REDO') then
-      iruid=1
-      read (qruid,'(4x,i6)',end=46,err=46)iredo
-      irecrun=1
-      end if
-
-      if (qruid(1:5).eq.'MAXIT') then
-      iruid=1
-      read (qruid,'(6x,i6)',end=46,err=46)nmmax
-      if (qruid(14:18).eq.'ENDPO') then
-      read (qruid,'(18x,f6.3)',end=46,err=46)endpo
-      end if
-      irecrun=1
-      end if
-      if (qruid(1:5).eq.'ENDPO') then
-      iruid=1
-      read (qruid,'(6x,f6.3)',end=46,err=46)endpo
-      irecrun=1
-      end if
-      
-      if (qruid(1:9).eq.'CHARGEMET') then
-      iruid=1
-      read (qruid,'(9x,i6)',end=46,err=46)ncha
-      irecrun=1
-      end if
-
-      if (irecrun.eq.0) then
-      write (*,*)'Warning: ignored RUTYPE identifier ',qruid(1:12)
-      end if
-
-      irecog=1
-      end if
-
-      if (qhulp(1:14).eq.'BOND RESTRAINT') then  
-      nrestra=nrestra+1
-      istart=15
-      call stranal(istart,iend,vout,iout,1)
-      irstra(nrestra,1)=iout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      irstra(nrestra,2)=iout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      rrstra(nrestra)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      vkrstr(nrestra)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      vkrst2(nrestra)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      rrcha(nrestra)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      itstart(nrestra)=iout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      itend(nrestra)=iout
-      istart=iend
-*     read (qhulp,'(15x,2i4,f8.4,f8.2,f8.5,f10.7)',end=46,err=46)
-*    $irstra(nrestra,1),irstra(nrestra,2),rrstra(nrestra),
-*    $vkrstr(nrestra),vkrst2(nrestra),rrcha(nrestra)
-      qr='R'
-      irecog=1
-      end if
-
-      if (qhulp(1:15).eq.'ANGLE RESTRAINT') then  
-      nrestrav=nrestrav+1
-      read (qhulp,'(16x,3i4,2f8.2,f8.4,f9.6)',end=46,err=46)
-     $irstrav(nrestrav,1),irstrav(nrestrav,2),irstrav(nrestrav,3),
-     $vrstra(nrestrav),vkrv(nrestrav),vkr2v(nrestrav),
-     $rvcha(nrestrav)
-      qr='V'
-      irecog=1
-      end if
-
-      if (qhulp(1:17).eq.'TORSION RESTRAINT') then  
-      nrestrat=nrestrat+1
-      read (qhulp,'(18x,4i4,2f8.2,f8.4,f9.6)',end=46,err=46)
-     $irstrat(nrestrat,1),irstrat(nrestrat,2),irstrat(nrestrat,3),
-     $irstrat(nrestrat,4),trstra(nrestrat),vkrt(nrestrat),
-     $vkr2t(nrestrat),rtcha(nrestrat)
-      qr='T'
-      irecog=1
-      end if
-
-      if (qhulp(1:16).eq.'MASCEN RESTRAINT') then  
-      nrestram=nrestram+1
-      istart=17
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      irstram(nrestram,1)=0
-      if (qstrana2.eq.'x') irstram(nrestram,1)=1 
-      if (qstrana2.eq.'y') irstram(nrestram,1)=2 
-      if (qstrana2.eq.'z') irstram(nrestram,1)=3 
-      if (qstrana2.eq.'p') irstram(nrestram,1)=4 !fixed center of mass
-      if (irstram(nrestram,1).eq.0) 
-     $stop 'Error in mass centre restraint'
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      irstram(nrestram,2)=iout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      irstram(nrestram,3)=iout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      rmstra1(nrestram)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      if (irstram(nrestram,1).le.3) irstram(nrestram,4)=iout
-      if (irstram(nrestram,1).eq.4) rmstra2(nrestram)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      if (irstram(nrestram,1).le.3) irstram(nrestram,5)=iout
-      if (irstram(nrestram,1).eq.4) rmstra3(nrestram)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      if (irstram(nrestram,1).le.3) rmstra2(nrestram)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      if (irstram(nrestram,1).le.3) rmstra3(nrestram)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      if (irstram(nrestram,1).le.3) rmcha(nrestram)=vout
-      irecog=1
-      end if
-
-      if (qhulp(1:9).eq.'MOLCHARGE') then
-      nmcharge=nmcharge+1
-      istart=10
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      iat1mc(nmcharge)=iout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      iat2mc(nmcharge)=iout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      vmcha(nmcharge)=vout
-      irecog=1
-      end if
-      
-      if (qhulp(1:8).eq.'FIXATOMS') then
-      istart=9
-      call stranal(istart,iend,vout,iout,1)
-      if1=iout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      if2=iout
-      do i12=if1,if2
-      imove(i12)=0
-      end do
-      irecog=1
-      end if
-
-      if (qhulp(1:11).eq.'UNIT ENERGY') then
-      eenconv=zero
-      read (qhulp,'(14x,a5)',end=46,err=46)quen
-      if (quen.eq.'eV') eenconv=23.0408
-      if (quen.eq.'EV') eenconv=23.0408
-      if (quen.eq.'ev') eenconv=23.0408
-      if (quen.eq.'h') eenconv=627.5
-      if (quen.eq.'H') eenconv=627.5
-      if (quen.eq.'kcal') eenconv=1.0
-      if (quen.eq.'kCal') eenconv=1.0
-      if (quen.eq.'KCAL') eenconv=1.0
-      if (eenconv.eq.zero) then 
-      write (*,*)quen,': unknown energy unit; assuming kcal/mol'
-      eenconv=1.0
-      end if
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'ENERGY') then
-      read (qhulp(7:80),*,end=46,err=46)enmol
-      ienread=1
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'GEOUPD') then
-      icgeopt(nprob)=0
-      icgeo=0
-      irecog=1
-      end if
- 
-      if (qhulp(1:9).eq.'NO GEOUPD') then
-      icgeopt(nprob)=1
-      icgeo=1
-      irecog=1
-      end if
-
-      if (qhulp(1:9).eq.'FREQUENCY') then
-      ifreqset(nprob)=1
-      ifreq=1
-      irecog=1
-      end if
-
-*     if (qhulp(1:5).eq.'FORCE') then
-*     read (qhulp(6:80),*,end=46,err=46)formol
-*     ienread=1
-*     irecog=1
-*     end if
-
-      if (qhulp(1:6).eq.'FFIELD') goto 30 
-      if (qhulp(1:6).eq.'CONECT') goto 30
-      if (qhulp(1:5).eq.'ORDER') goto 30
-      if (qhulp(1:1).eq.'#') goto 30
-      if (qhulp(1:3).eq.'END') goto 45
-
-      if (irecog.eq.0) then
-      write (*,*)'Warning: ignored line starting with: ',qhulp(1:10)
-      end if
- 
-      goto 30
-      
-   40 write (*,*)'Error on line ',iline+1,' of Biograf-input'
-      stop
-   45 read (3,*,err=46,end=46)
-   46 continue
-      if (ienread.eq.1) then 
-      if (eenconv.eq.zero) then
-      write (*,*)'No energy unit given; assuming kcal/mol' 
-      eenconv=1.0
-      end if
-      enmol=enmol*eenconv                !Convert energies to kcal/mol
-      end if
-      
-      namov=0                            !calculate number of moving atoms
-      do i1=1,na
-      if (imove(i1).eq.1) namov=namov+1
-      end do
-
-      if (imodfile.eq.1) close (3)
-      return
-  900 iendf=1
-      return
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readpdb (iendf)
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkqa.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-#include "cbksrtbon1.blk"
-      character*200 qhulp
-********************************************************************** 
-*                                                                    *
-*     Read in .pdb-geometry                                          *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readpdb'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      iendf=1
-      qmol='pdb_in'
-    5 read (3,'(a200)',end=10,err=900) qhulp
-      qstrana1(1:200)=qhulp
-      istart=1
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-
-      if (qstrana2(1:6).eq.'HEADER') then
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      qmol=qstrana2(1:20)
-      end if
-
-      if (qstrana2(1:6).eq.'HETATM'.or.qstrana2(1:4).eq.'ATOM') then
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      qa(na+1)=qstrana2(1:2)
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      c(na+1,1)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      c(na+1,2)=vout
-      call stranal(istart,iend,vout,iout,1)
-      istart=iend
-      c(na+1,3)=vout
-      na=na+1
-      end if
-
-      if (qstrana2(1:3).eq.'END'.or.qstrana2(2:4).eq.'END') then
-      iendf=0
-      goto 10
-      end if
-
-      goto 5
-   10 continue
-      return
-  900 write (*,*)'Error reading in .pdb-format'
-      stop 'Error reading in .pdb-format'
-      end 
-************************************************************************
-************************************************************************
-
-      subroutine readtreg
-
-************************************************************************
-#include "cbka.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "small.blk"
-      dimension isumattreg(mtreg)
-      character*200 qrom
-********************************************************************** 
-*                                                                    *
-*     Read in temperature regime                                     *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readtreg'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      ntrc=0
-      open (19,file='tregime.in',status='old',err=60)
-   10 read (19,'(a200)',end=50,err=900)qrom
-      qstrana1(1:200)=qrom
-      if (qrom(1:1).eq.'#') goto 10
-      istart=1
-      ntrc=ntrc+1
-      if (ntrc.gt.mtreg) then
-      write (*,*)'Too many temperature regimes in tregime.in;',
-     $' inrease mtreg in cbka.blk'
-      stop 'Too many temperature regimes in tregime.in'
-      end if
-      call stranal(istart,iend,vout,iout,1)
-      nittc(ntrc)=iout
-      istart=iend
-
-      if (ntrc.gt.1) then
-      if (nittc(ntrc).lt.nittc(ntrc-1)) then
-      ntrc=ntrc-1
-      write (*,*)'Warning: wrong order or empty line in tregime.in'
-      write (*,*)'Ignored lines below iteration:',nittc(ntrc)
-      goto 50
-      end if
-      end if
-
-      call stranal(istart,iend,vout,iout,1)
-      nntreg(ntrc)=iout
-      if (nntreg(ntrc).gt.mtzone) then
-      write (*,*)'Too many temperature zones in tregime.in;',
-     $' inrease mtzone in cbka.blk'
-      stop 'Too many temperature zones in tregime.in'
-      end if
-      istart=iend
-      isumattreg(ntrc)=0
-      do i1=1,nntreg(ntrc)
-      call stranal(istart,iend,vout,iout,1)
-      ia1treg(ntrc,i1)=iout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      ia2treg(ntrc,i1)=iout
-      istart=iend
-      isumattreg(ntrc)=isumattreg(ntrc)+1+ia2treg(ntrc,i1)-
-     $ia1treg(ntrc,i1)
-      call stranal(istart,iend,vout,iout,1)
-      tsettreg(ntrc,i1)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      tdamptreg(ntrc,i1)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      dttreg(ntrc,i1)=vout
-      istart=iend
-      end do
-      goto 10
-   50 continue
-      close (19)
-   60 continue
-**********************************************************************
-*                                                                    *
-*     Check consistency temperature programs in tregime.in           *
-*                                                                    *
-**********************************************************************
-      if (ntrc.gt.0) then
-      do i1=1,ntrc
-      if (isumattreg(i1).ne.na) then
-      write (*,*)'Inconsistency in temperature regime nr.',i1
-      write (*,*)'Number of atoms defined in tregime.in:',
-     $isumattreg(i1)
-      write (*,*)'Number of atoms in system:',na
-      stop 'Inconsistency in tregime.in'
-      end if
-      end do
-      end if
-
-      return
-  900 stop 'Error reading tregime.in'
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readvreg
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkvregime.blk"
-#include "control.blk"
-      character*200 qrom
-********************************************************************** 
-*                                                                    *
-*     Read in volume regime                                          *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readvreg'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      nvrc=0
-      open (19,file='vregime.in',status='old',err=60)
-   10 read (19,'(a200)',end=50,err=900)qrom
-      qstrana1(1:200)=qrom
-      if (qrom(1:1).eq.'#') goto 10
-      istart=1
-      nvrc=nvrc+1
-      if (nvrc.gt.mvreg) then
-      write (*,*)'Too many volume regimes in vregime.in;',
-     $' inrease mvreg in cbka.blk'
-      stop 'Too many volume regimes in vregime.in'
-      end if
-
-      call stranal(istart,iend,vout,iout,1)
-      nitvc(nvrc)=iout
-      istart=iend
-
-      if (nvrc.gt.1) then
-      if (nitvc(nvrc).lt.nitvc(nvrc-1)) then
-      nvrc=nvrc-1
-      write (*,*)'Warning: wrong order or empty line in vregime.in'
-      write (*,*)'Ignored lines below iteration:',nitvc(nvrc)
-      goto 50
-      end if
-      end if
-
-      call stranal(istart,iend,vout,iout,1)
-      nnvreg(nvrc)=iout
-      if (nnvreg(nvrc).gt.mvzone) then
-      write (*,*)'Too many volume regimes in vregime.in;',
-     $' inrease mvzone in cbka.blk'
-      stop 'Too many volume zones in vregime.in'
-      end if
-      istart=iend
-      do i1=1,nnvreg(nvrc)
-      call stranal(istart,iend,vout,iout,1)
-      if (qstrana2(1:1).ne.'a'.and.qstrana2(1:1).ne.'b'.and.
-     $qstrana2(1:1).ne.'c'.and.qstrana2(1:4).ne.'alfa'.and.
-     $qstrana2(1:4).ne.'beta'.and.qstrana2(1:5).ne.'gamma') then
-      write (*,*)qstrana2
-      write (*,*)'Invalid cell parameter type in vregime.in ;',
-     $' use a,b,c,alfa,beta or gamma'
-      stop 'Invalid cell parameter type in vregime.in'
-      end if
-      qvtype(nvrc,i1)=qstrana2
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      dvvreg(nvrc,i1)=vout
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      ivsca(nvrc,i1)=1
-      if (qstrana2(1:1).eq.'n') ivsca(nvrc,i1)=0
-      istart=iend
-      end do
-      goto 10
-   50 continue
-      close (19)
-   60 continue
-      return
-  900 stop 'Error reading vregime.in'
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readereg
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkeregime.blk"
-#include "control.blk"
-      character*200 qrom
-********************************************************************** 
-*                                                                    *
-*     Read in electric field regime                                  *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readereg'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      nerc=0
-      open (19,file='eregime.in',status='old',err=60)
-   10 read (19,'(a200)',end=50,err=900)qrom
-      qstrana1(1:200)=qrom
-      if (qrom(1:1).eq.'#') goto 10
-      istart=1
-      nerc=nerc+1
-      if (nerc.gt.mereg) then
-      write (*,*)'Too many electric field regimes in eregime.in;',
-     $' inrease mereg in cbka.blk'
-      stop 'Too many electric field regimes in eregime.in'
-      end if
-      call stranal(istart,iend,vout,iout,1)
-      nitec(nerc)=iout
-
-      if (nerc.gt.1) then
-      if (nitec(nerc).lt.nitec(nerc-1)) then
-      nerc=nerc-1
-      write (*,*)'Warning: wrong order or empty line in eregime.in'
-      write (*,*)'Ignored lines below iteration:',nitec(nerc)
-      goto 50
-      end if
-      end if
-      
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      nnereg(nerc)=iout
-      if (nnereg(nerc).gt.mezone) then
-      write (*,*)'Too many electric field zones in eregime.in;',
-     $' inrease mezone in cbka.blk'
-      stop 'Too many electric field zones in vregime.in'
-      end if
-      istart=iend
-      do i1=1,nnereg(nerc)
-      call stranal(istart,iend,vout,iout,1)
-      if (qstrana2(1:1).ne.'x'.and.qstrana2(1:1).ne.'y'.and.
-     $qstrana2(1:1).ne.'z') then
-      write (*,*)qstrana2
-      write (*,*)'Invalid field direction in eregime.in ;',
-     $' use x,y or z'
-      stop 'Invalid field direction in eregime.in'
-      end if
-      qetype(nerc,i1)=qstrana2
-      istart=iend
-      call stranal(istart,iend,vout,iout,1)
-      ereg(nerc,i1)=vout
-      istart=iend
-      end do
-      goto 10
-   50 continue
-      close (19)
-   60 continue
-      return
-  900 stop 'Error reading vregime.in'
-      end
-************************************************************************
-************************************************************************
-
-      subroutine readaddmol
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkatomcoord.blk"
-#include "cbkc.blk"
-#include "cbkff.blk"
-#include "cbkh.blk"
-#include "control.blk"
-      character*80 qromb
-      character*200 qhulp
-      character*5 qlabhulp
-********************************************************************** 
-*                                                                    *
-*     Read in molecule coordinates. This molecule will be added to   *
-*     the system at regular intervals                                *
-*     Accepts only .bgf-format                                       *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readaddmol'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-********************************************************************** 
-*                                                                    *
-*     Set default values                                             *
-*                                                                    *
-********************************************************************** 
-      iaddfreq=-1   !frequency of molecule addition; <0: no addition
-      xadd=-9000.0  !x-coordinate for added molecule; <-5000.0: random
-      yadd=-9000.0  !y-coordinate for added molecule; <-5000.0: random
-      zadd=-9000.0  !z-coordinate for added molecule; <-5000.0: random
-      iveladd=1     !1: random initial velocities; 2: read in velocities
-                    !from addmol.vel
-      addist=-1.00  !Minimum distance between added molecule and rest
-                    !of system. < 0.0: do not check
-      nadattempt=10  !Number of attempts at adding the molecule
-      taddmol=-1.0  !Temperature added molecule. <0.0: system temperature
-      open (19,file='addmol.bgf',status='old',err=60)
-      read (19,'(a40)',end=900,err=900)qromb
-      if (qromb(1:6).ne.'BIOGRF') then
-      write (*,*)'addmol.bgf should start with BIOGRF'
-      stop 'addmol.bgf should start with BIOGRF'
-      end if
-      naa=0
-      iline=0
-   30 read (19,'(a200)',end=900,err=900)qhulp
-      irecog=0
-      iline=iline+1
-
-      if (qhulp(1:6).eq.'DESCRP') then
-      irecog=1
-      end if
- 
-      if (qhulp(1:6).eq.'FORMAT') then
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'REMARK') then
-      irecog=1
-      end if
-
-      if (qhulp(1:6).eq.'HETATM') then
-      irecog=1
-      read (qhulp,'(7x,i5,1x,a5,1x,3x,1x,1x,1x,5x,3f10.5)'
-     $,end=900,err=900)
-     $ir,qlabhulp,cadd(naa+1,1),cadd(naa+1,2),cadd(naa+1,3)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:5)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:4)
-      if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:3)
-      if (qlabhulp(1:1).eq.'C ') qadd(naa+1)='C '
-      if (qlabhulp(1:2).eq.'Ca') qadd(naa+1)='Ca'
-      if (qlabhulp(1:2).eq.'Cl') qadd(naa+1)='Cl'
-      if (qlabhulp(1:2).eq.'Cu') qadd(naa+1)='Cu'
-      if (qlabhulp(1:2).eq.'Co') qadd(naa+1)='Co'
-      if (qlabhulp(1:1).eq.'H ') qadd(naa+1)='H '
-      if (qlabhulp(1:2).eq.'He') qadd(naa+1)='He'
-      if (qlabhulp(1:1).eq.'N ') qadd(naa+1)='N '
-      if (qlabhulp(1:2).eq.'Ni') qadd(naa+1)='Ni'
-      if (qlabhulp(1:1).eq.'O ') qadd(naa+1)='O '
-      if (qlabhulp(1:1).eq.'B ') qadd(naa+1)='B '
-      if (qlabhulp(1:1).eq.'F ') qadd(naa+1)='F '
-      if (qlabhulp(1:2).eq.'Fe') qadd(naa+1)='Fe'
-      if (qlabhulp(1:1).eq.'P ') qadd(naa+1)='P '
-      if (qlabhulp(1:1).eq.'S ') qadd(naa+1)='S '
-      if (qlabhulp(1:1).eq.'Y ') qadd(naa+1)='Y '
-      if (qlabhulp(1:2).eq.'Al') qadd(naa+1)='Al'
-      if (qlabhulp(1:2).eq.'Au') qadd(naa+1)='Au'
-      if (qlabhulp(1:2).eq.'Si') qadd(naa+1)='Si'
-      if (qlabhulp(1:2).eq.'Pt') qadd(naa+1)='Pt'
-      if (qlabhulp(1:2).eq.'Mo') qadd(naa+1)='Mo'
-      if (qlabhulp(1:2).eq.'Mg') qadd(naa+1)='Mg'
-      if (qlabhulp(1:2).eq.'Ar') qadd(naa+1)='Ar'
-      if (qlabhulp(1:2).eq.'Zr') qadd(naa+1)='Zr'
-      if (qlabhulp(1:2).eq.'Ba') qadd(naa+1)='Ba'
-      if (qlabhulp(1:2).eq.'X ') qadd(naa+1)='X '
-      ityadd(naa+1)=0
-      do i1=1,nso  !Find force field type
-      if (qadd(naa+1).eq.qas(i1)) ityadd(naa+1)=i1 
-      end do
-      if (ityadd(naa+1).eq.0) then
-      write (*,*) 'Unknown atom type:',qadd(naa+1)
-      stop 'Unknown atom type'
-      end if
-      naa=naa+1
-      end if
-
-      if (qhulp(1:7).eq.'FREQADD') then
-      irecog=1
-      read (qhulp,'(8x,i6)',end=900,err=900) iaddfreq
-      end if
-
-      if (qhulp(1:6).eq.'VELADD') then
-      irecog=1
-      read (qhulp,'(8x,i6)',end=900,err=900) iveladd
-      end if
-
-      if (qhulp(1:6).eq.'STARTX') then
-      irecog=1
-      read (qhulp,'(7x,f8.2)',end=900,err=900) xadd
-      end if
-
-      if (qhulp(1:6).eq.'STARTY') then
-      irecog=1
-      read (qhulp,'(7x,f8.2)',end=900,err=900) yadd
-      end if
-
-      if (qhulp(1:6).eq.'STARTZ') then
-      irecog=1
-      read (qhulp,'(7x,f8.2)',end=900,err=900) zadd
-      end if
-
-      if (qhulp(1:6).eq.'ADDIST') then
-      irecog=1
-      read (qhulp,'(7x,f8.2)',end=900,err=900) addist
-      end if
-
-      if (qhulp(1:8).eq.'NATTEMPT') then
-      irecog=1
-      read (qhulp,'(9x,i6)',end=900,err=900) nadattempt
-      end if
-
-      if (qhulp(1:7).eq.'TADDMOL') then
-      irecog=1
-      read (qhulp,'(8x,f8.2)',end=900,err=900) taddmol
-      end if
-
-      if (qhulp(1:6).eq.'FFIELD') goto 30
-      if (qhulp(1:6).eq.'CONECT') goto 30
-      if (qhulp(1:5).eq.'ORDER') goto 30
-      if (qhulp(1:1).eq.'#') goto 30
-      if (qhulp(1:3).eq.'END') goto 45
-
-      if (irecog.eq.0) then
-      write (*,*)'Warning: ignored line starting with: ',qhulp(1:10)
-      end if
-
-      goto 30
-
-   45 continue
-      close (19)
-      if (iveladd.eq.2) then
-      open (19,file='addmol.vel',status='old',err=800)
-      read (19,*)
-      read (19,'(3d24.15)',err=850,end=850)
-     $((veladd(j,i),j=1,3),i=1,naa)       
-      close (19)
-      end if
-************************************************************************
-*                                                                      *
-*     Place molecule at origin                                         *
-*                                                                      *
-************************************************************************
-      ccx=0.0
-      ccy=0.0
-      ccz=0.0
-      do i1=1,naa
-      ccx=ccx+cadd(i1,1)/float(naa)
-      ccy=ccy+cadd(i1,2)/float(naa)
-      ccz=ccz+cadd(i1,3)/float(naa)
-      end do
-      do i1=1,naa
-      cadd(i1,1)=cadd(i1,1)-ccx
-      cadd(i1,2)=cadd(i1,2)-ccy
-      cadd(i1,3)=cadd(i1,3)-ccz
-      end do
-
-   60 continue
-      return
-  800 stop 'Error opening addmol.vel'
-  850 stop 'Error or end of file reading addmol.vel'
-  900 write (*,*)'Error or end-of-file reading addmol.bgf on line:',
-     $iline
-      return
-      end
-************************************************************************
-**********************************************************************
-
-      subroutine writegeo(nunit1)
-
-**********************************************************************   
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkqa.blk"
-#include "cbkrestr.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-#include "cbksrtbon1.blk"
-#include "cbkinit.blk"
-**********************************************************************   
-*                                                                    *
-*     Copy new geometries to unit nunit1                             *
-*                                                                    *
-**********************************************************************   
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In writegeo'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      if (axiss(1).lt.zero) then
-      if (nrestra.eq.0.and.nrestrat.eq.0.and.
-     $nrestrav.eq.0) 
-     $write (nunit1,300)qr,qmol
-      if (nrestra.gt.0) write (nunit1,301)qr,
-     $rrstra(1),qmol
-      if (nrestrav.gt.0) write (nunit1,301)qr,
-     $vrstra(1),qmol
-      if (nrestrat.gt.0) write (nunit1,301)qr,
-     $trstra(1),qmol
-      else
-      write (nunit1,310)qr,qmol
-      write (nunit1,320)axiss(1),axiss(2),axiss(3)
-      write (nunit1,320)angles(1),angles(2),angles(3)
-      end if
-      do i1=1,na
-      if (nbiolab.ne.1) write (nunit1,400)i1,qa(i1),(c(i1,i2),i2=1,3)
-      if (nbiolab.eq.1) write (nunit1,401)i1,qa(i1),(c(i1,i2),i2=1,3) !Delphi-format
-      end do
-      if (nbiolab.ne.1) write (nunit1,*)
-     
-      return
-
-  300 format (2x,a1,1x,a60)
-  301 format (2x,a1,1x,f6.2,a60)
-  310 format (2x,a1,1x,a60)
-  320 format (3f10.4)
-  400 format (i4,1x,a2,3x,3(d21.14,1x),1x,a5,1x,i5)
-  401 format (i3,2x,a2,3x,3(d21.14,1x),1x,a5,1x,i5)
-      end
-**********************************************************************
-**********************************************************************
-
-      subroutine writebgf(nunit1)
-
-**********************************************************************   
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkcha.blk"
-#include "cbkcharmol.blk"
-#include "cbkconst.blk"
-#include "cbkenergies.blk"
-#include "cbkia.blk"
-#include "cbkimove.blk"
-#include "cbkinit.blk"
-#include "cbkqa.blk"
-#include "cbkrestr.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "cbksrtbon1.blk"
-#include "small.blk"
-
-      dimension qdir(3) 
-      character*2 qt
-      character*1 qdir
-**********************************************************************   
-*                                                                    *
-*     Copy new Biograf-geometries to unit nunit1                     *
-*                                                                    *
-**********************************************************************   
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In newbgf'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      irom=1
-      qdir(1)='x'
-      qdir(2)='y'
-      qdir(3)='z'
-      ibgfversion=200
-      if (ibity.eq.1) write (nunit1,1500)ibgfversion
-      if (ibity.eq.2) write (nunit1,1600)ibgfversion
-*     if (qr.ne.'F'.and.qr.ne.'5'.and.qr.ne.'Y') 
-*    $write (nunit1,1500)ibgfversion
-*     if (qr.eq.'F'.or.qr.eq.'5'.or.qr.eq.'Y') 
-*    $write (nunit1,1600)ibgfversion
-      write (nunit1,1700)qmol
-*     write (nunit1,1700)qkeyw(nprob)
-      do i1=1,iremark
-      write (nunit1,1800)qremark(i1)
-      end do
-      qruid='NORMAL RUN'
-      if (iruid.eq.0) then
-      write (nunit1,2000)
-      else
-      if (abs(endpo-endpoold).gt.1e-5) write (nunit1,2010)endpo
-      if (nmmax.ne.nmmaxold) write (nunit1,2020)nmmax
-      if (nfc.ne.nfcold) write (nunit1,2030)nfc
-      if (ncha.ne.nchaold) write (nunit1,2036)ncha
-      if (iredo.gt.1) write (nunit1,2035)iredo
-      if (icell.ne.icellold) then
-      if (icell.eq.0) write (nunit1,2033)
-      if (icell.gt.0) write (nunit1,2034)ncellopt
-      end if
-      end if
-      if (iexco.ne.0.and.nsurp.gt.0) then
-      write (nunit1,2040)vvol
-      write (nunit1,3500)
-      write (nunit1,*)
-      return
-      end if
-      if (nmcharge.gt.0) then
-      do i3=1,nmcharge
-      write (nunit1,2050)iat1mc(i3),iat2mc(i3),vmcha(i3)
-      end do
-      end if
-
-      ims=0
-      do i1=1,na
-      if (ims.eq.0.and.imove(i1).eq.0) then
-      if1=i1
-      ims=1
-      end if
-      if (ims.eq.1.and.imove(i1).eq.1) then
-      write (nunit1,2060)if1,i1-1
-      ims=0
-      end if
-      end do
-      if (ims.eq.1) then
-      write (nunit1,2060)if1,na
-      end if
-
-*     if (qr.eq.'F'.or.qr.eq.'5'.or.qr.eq.'Y') 
-      if (ibity.eq.2)
-     $write (nunit1,2100)axiss(1),axiss(2),axiss(3),angles(1),
-     $angles(2),angles(3)
-
-      if (nrestra.gt.0) write (nunit1,2300)
-      do i2=1,nrestra
-      write (nunit1,2400)
-     $irstra(i2,1),irstra(i2,2),rrstra(i2),
-     $vkrstr(i2),vkrst2(i2),rrcha(i2),itstart(i2),itend(i2)
-      end do
-
-      if (nrestrav.gt.0) write (nunit1,2500)
-      do i2=1,nrestrav
-      write (nunit1,2600)
-     $irstrav(i2,1),irstrav(i2,2),irstrav(i2,3),
-     $vrstra(i2),vkrv(i2),vkr2v(i2),zero
-      end do
-
-      if (nrestrat.gt.0) write (nunit1,2700)
-      do i2=1,nrestrat
-      write (nunit1,2800)
-     $irstrat(i2,1),irstrat(i2,2),irstrat(i2,3),
-     $irstrat(i2,4),trstra(i2),vkrt(i2),
-     $vkr2t(i2),zero
-      end do
-
-      if (nrestram.gt.0) write (nunit1,2810)
-      do i2=1,nrestram
-      write (nunit1,2820)
-     $qdir(irstram(i2,1)),irstram(i2,2),irstram(i2,3),
-     $rmstra1(i2),irstram(i2,4),irstram(i2,5),rmstra2(i2),
-     $rmstra3(i2),rmcha(i2)
-      end do
-
-      if (icgeo.eq.0.and.ingeo.eq.0) write (nunit1,2830)
-      if (icgeo.eq.1.and.ingeo.eq.1) write (nunit1,2840)
-      if (ifreq.eq.1) write (nunit1,2850)
-      write (nunit1,2900)
-      do i2=1,na
-      write (nunit1,3000)i2,qa(i2),c(i2,1),c(i2,2),c(i2,3),
-     $qa(i2),irom,irom,chgbgf(i2)
-      end do
-      write (nunit1,3100)
-      if (nsurp.lt.2) then
-      do i1=1,na
-      write (nunit1,3200)i1,(iag(i1,2+i2),i2=1,iag(i1,2))
-      end do
-      write (nunit1,3300)
-      write (nunit1,3400)estrc
-      end if
-
-      write (nunit1,3500)
-      write (nunit1,*)
-     
-      return
- 1500 format ('BIOGRF',i4)
- 1600 format ('XTLGRF',i4)
- 1700 format ('DESCRP ',a60)
- 1800 format ('REMARK ',a60)
- 1900 format ('FFIELD ',a40)
- 2000 format ('RUTYPE NORMAL RUN')
- 2010 format ('RUTYPE ENDPO',f6.3)
- 2020 format ('RUTYPE MAXIT',i6)
- 2030 format ('RUTYPE MAXMOV',i6)
- 2033 format ('RUTYPE NO CELL OPT')
- 2034 format ('RUTYPE CELL OPT',i6)
- 2035 format ('RUTYPE REDO',i6)
- 2036 format ('RUTYPE CHARGEMET',i6)
- 2040 format ('VCHANGE',f8.4)
- 2050 format ('MOLCHARGE',2i4,f6.2)
- 2060 format ('FIXATOMS',2i6)    
- 2100 format ('CRYSTX ',6f11.5)
- 2200 format ('CELLS ',6i5)
- 2300 format ('#              At1 At2   R12    Force1  Force2  ',
-     $'dR12/dIter(MD) Start (MD) End (MD)')
- 2400 format ('BOND RESTRAINT ',2i4,f8.4,f8.2,f8.4,1x,f10.7,2i8)
- 2500 format ('#               At1 At2 At3 Angle   Force1  Force2',
-     $'  dAngle/dIteration (MD only)')
- 2600 format ('ANGLE RESTRAINT ',3i4,2f8.2,f8.4,f9.6)
- 2700 format ('#                 At1 At2 At3 At3 Angle   Force1  ',
-     $'Force2  dAngle/dIteration (MD only)')
- 2800 format ('TORSION RESTRAINT ',4i4,2f8.2,f8.4,f9.6)
- 2810 format ('#              x/y/z At1 At2    R   At3 At4 Force1',
-     $'  Force2  dR/dIteration (MD only)')
- 2820 format ('MASCEN RESTRAINT ',a1,1x,2i4,f8.2,2i4,2f8.2,f9.6)
- 2830 format ('GEOUPD')
- 2840 format ('NO GEOUPD')
- 2850 format ('FREQUENCY')
- 2900 format ('FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,',
-     $'3f10.5,1x,a5,i3,i2,1x,f8.5)')
- 3000 format ('HETATM',1x,i5,1x,a2,3x,1x,3x,1x,1x,1x,5x,3f10.5,1x,
-     $a5,i3,i2,1x,f8.5)
- 3100 format ('FORMAT CONECT (a6,12i6)')
- 3200 format ('CONECT',12i6)
- 3300 format ('UNIT ENERGY   kcal')
- 3400 format ('ENERGY',5x,f14.6)
- 3500 format ('END')
-
-      end
-**********************************************************************
-**********************************************************************
-
-      subroutine writeen(tottime,sum1,sdev,sdeva,sum12,sumt,sump,
-     $sumtt,tmax,eaver,eav2,eav3,etot2,ediff)
-**********************************************************************   
-#include "cbka.blk"
-#include "cbkcha.blk"
-#include "cbkenergies.blk"
-#include "cbkrestr.blk"
-#include "cbktorang.blk"
-#include "cbktorsion.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "small.blk"
-
-      dimension disres(mrestra)
-**********************************************************************
-*                                                                    *
-*     Write out MD statistics to units 71,73 and 76                  *
-*                                                                    *
-**********************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In writeen'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      if (nrep1.gt.1)
-     $sdev=sqrt((sum12-sum1*sum1/float(nrep1))/float(nrep1-1))
-      eavn=eaver/float(mdstep)
-      if (mdstep.gt.1)
-     $sdeva=sqrt((eav3-eav2*eav2/float(mdstep))/float(mdstep-1))
-C      open (71,file='fort.71',status='unknown',access='append')
-C      open (73,file='fort.73',status='unknown',access='append')
-      write (71,'(i8,2i4,1x,19(f10.2,1x))')mdstep+nprevrun,nmolo,
-     $nmolo5,estrc,ekin,estrc+ekin,tempmd,sum1/float(nrep1),eavn,
-     $sumt/float(nrep1),tmax,sump/float(nrep1),sdev,sdeva,tset,
-     $tstep*1d+15,rmsg,tottime
-      write (73,'(i8,1x,14(f10.2,1x))')mdstep+nprevrun,eb,ea,elp,
-     $emol,ev,ecoa,ehb,et,eco,ew,ep,ech,efi
-      close (71)
-      close (73)
- 
-      if ((sumt/float(nrep1)).gt.tset) then
-      if (invt.eq.0) write (*,*)'Switched to NVT in iteration',mdstep
-      invt=1
-      end if
- 
-C      if (nrestra.gt.0.or.nrestrat.gt.0)
-C     $open (76,file='fort.76',status='unknown',access='append')
- 
-      if (nrestra.gt.0) then
-      do i2=1,nrestra
-      call dista2(irstra(i2,1),irstra(i2,2),disres(i2),dx,dy,dz)
-      end do
-C      open (76,file='fort.76',status='unknown',access='append')
-      write (76,'(i8,1x,40f12.4)')mdstep,eres,estrc,
-     $(rrstra(i2),disres(i2),i2=1,nrestra)
-      end if
- 
-      if (nrestrat.gt.0) then
-C      open (76,file='fort.76',status='unknown',access='append')
-      do i2=1,nrestrat
-      do i3=1,ntor
-      ih1=irstrat(i2,1)
-      ih2=irstrat(i2,2)
-      ih3=irstrat(i2,3)
-      ih4=irstrat(i2,4)
-      if (ih1.eq.it(i3,2).and.ih2.eq.it(i3,3).and.ih3.eq.it(i3,4)
-     $.and.ih4.eq.it(i3,5)) ittr=i3
-      end do
-      write (76,'(i8,1x,40f12.4)')mdstep,eres,
-     $trstra(i2),thg(ittr)
-      end do
-      end if
- 
-      if (nrestra.gt.0.or.nrestrat.gt.0) close(76)
- 
-      if (nrestram.gt.0) then
-C      open (76,file='fort.76',status='unknown',access='append')
-      do i2=1,nrestram
-      write (76,'(2i8,1x,20f12.4)')mdstep,i2,eres,rmstra1(i2),
-     $dismacen(i2)
-      end do
-      close (76)
-      end if
-
-      return
-      end
-**********************************************************************
-************************************************************************
-
-      subroutine molanal
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbkconst.blk"
-#include "cbkdcell.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkrbo.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-#include "cbksrtbon1.blk"
-      dimension iam(nat,mbond+3),nmolata(nmolmax,nat)
-      dimension molfra(nmolmax,nsort),ndup(nmolmax)
-      character*40 qmolan1
-      character*100 qmolan
-      logical found
-************************************************************************
-*                                                                      *
-*     Analyse and output molecular fragments                           *
-*                                                                      *
-************************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In molanal'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      do i1=1,nmolmax
-      do i2=1,nsort
-      molfra(i1,i2)=0
-      end do
-      ndup(i1)=1
-      end do
-
-      do i1=1,na
-      do i2=1,mbond+3
-      iam(i1,i2)=0
-      end do
-      end do
-************************************************************************
-*                                                                      *
-*     Create connection table based on corrected bond orders           *
-*                                                                      *
-************************************************************************
-      do i1=1,nbon
-      if (bo(i1).gt.cutof3) then
-      j1=ib(i1,2)
-      j2=ib(i1,3)
-      iam(j1,2)=iam(j1,2)+1
-      iam(j1,2+iam(j1,2))=j2
-      iam(j2,2)=iam(j2,2)+1
-      iam(j2,2+iam(j2,2))=j1
-      end if
-      end do
-**********************************************************************
-*                                                                    *
-*     Find molecules                                                 *
-*                                                                    *
-**********************************************************************
-      nmolo6=0
-      found=.FALSE.
-      DO 61 k1=1,na
-      IF (iam(K1,3+mbond).EQ.0) found=.TRUE.
-   61 IF (iam(K1,3+mbond).GT.nmolo6) nmolo6=iam(K1,3+mbond)
-      IF (.NOT.FOUND) GOTO 62
-************************************************************************
-*                                                                      *
-*     Molecule numbers are assigned. No restrictions are made for the  *
-*     sequence of the numbers in the connection table.                 *
-*                                                                      *
-************************************************************************
-      N3=1
-   64 N2=N3
-      nmolo6=nmolo6+1
-      if (nmolo6.gt.nmolmax) stop 'Too many molecules in system'
-      iam(N2,3+mbond)=nmolo6
-   67 FOUND=.FALSE.
-      DO 66 N1=N2+1,na
-      IF (iam(N1,3+mbond).NE.0) GOTO 66
-      DO 65 L=1,mbond
-      IF (iam(N1,l+2).EQ.0) GOTO 66
-      IF (iam(iam(N1,l+2),3+mbond).EQ.nmolo6) THEN
-      FOUND=.TRUE.
-      iam(N1,3+mbond)=nmolo6
-      GOTO 66
-      ENDIF
-   65 CONTINUE
-   66 CONTINUE
-      IF (FOUND) GOTO 67
-      DO 63 N3=N2+1,NA
-   63 if (iam(N3,3+mbond).eq.0) goto 64
-************************************************************************
-*                                                                      *
-*     The assigned or input molecule numbers are checked for their     *
-*     consistency.                                                     *
-*                                                                      *
-************************************************************************
-   62 FOUND=.FALSE.
-      DO 72 N1=1,NA
-      DO 71 L=1,mbond
-      IF (iam(N1,L+2).EQ.0) GOTO 72
-      IF (iam(iam(N1,L+2),3+mbond).NE.iam(N1,3+mbond)) THEN
-      FOUND=.TRUE.
-      ENDIF
-   71 CONTINUE
-   72 CONTINUE
-      IF (FOUND) THEN
-      write (7,'(i4,a40)')na,qmol
-      do i1=1,na
-      write (7,'(40i4)')i1,iam(i1,1),(iam(i1,2+i2),i2=1,nsbmax),
-     $iam(i1,3+mbond)
-      end do
-      STOP' Mol.nrs. not consistent; maybe wrong cell parameters'
-      ENDIF
-
-      do i1=1,nmolo6
-      natmol=0
-      do i2=1,na
-      if (iam(i2,3+mbond).eq.i1) then
-      natmol=natmol+1
-      nmolata(i1,natmol+1)=i2
-      end if
-      end do
-      nmolata(i1,1)=natmol
-      end do
-************************************************************************
-*                                                                      *
-*     Analyze molecules                                                *
-*                                                                      *
-************************************************************************
-      do i1=1,nmolo6
-      do i2=1,nmolata(i1,1)
-      i3=nmolata(i1,1+i2)
-      ityp=ia(i3,1)
-      molfra(i1,ityp)=molfra(i1,ityp)+1
-      end do
-      end do
-
-      do i1=1,nmolo6
-      isee=0
-      do i2=1,nmolo6
-      isee2=1
-      do i3=1,nso
-      if (molfra(i1,i3).ne.molfra(i2,i3)) isee2=0
-      end do
-      if (isee2.eq.1.and.i1.gt.i2.and.isee.eq.0) then  !molecule type already exists
-      ndup(i2)=ndup(i2)+1
-      ndup(i1)=0
-      isee=1
-      end if
-
-      end do
-      end do
-
-C      open (45,file='molfra.out',status='unknown',access='append')
-      if (mdstep.eq.0) write (45,100)cutof3
-      write (45,110)
-      ntotmol=0
-      ntotat=0
-      vtotmass=zero
-      do i1=1,nmolo6
-      if (ndup(i1).gt.0) then
-*     write (45,110)i1,(molfra(i1,i2),i2=1,nso),ndup(i1)
-      ntotmol=ntotmol+ndup(i1)
-      qmolan=' '
-      qmolan1=' '
-      istart=-4
-      ihulp=0
-      vmass=zero
-      do i2=1,nso
-      vmass=vmass+molfra(i1,i2)*amas(i2)
-      ntotat=ntotat+molfra(i1,i2)*ndup(i1)
-      if (molfra(i1,i2).gt.0) then
-      istart=istart+6
-      iend=istart+5
-      if (molfra(i1,i2).gt.1) then
-      write (qmolan(istart:iend),'(a2,i3)')qas(i2),molfra(i1,i2)
-      else
-      write (qmolan(istart:iend-2),'(a2)')qas(i2)
-      end if
-      end if
-      end do
-      ihulp=1
-      do i2=1,iend
-      if (qmolan(i2:i2).ne.' ') then
-      qmolan1(ihulp:ihulp)=qmolan(i2:i2)
-      ihulp=ihulp+1
-      end if
-      end do
-
-*     write (45,120)ndup(i1),qmolan(1:iend),vmass
-      write (45,120)mdstep,ndup(i1),qmolan1,vmass
-      vtotmass=vtotmass+ndup(i1)*vmass
-      end if
-      end do
-      write (45,*)'Total number of molecules:',ntotmol
-      write (45,*)'Total number of atoms:',ntotat
-      write (45,*)'Total system mass:',vtotmass
-      close (45)
-      return
-  100 format('Bond order cutoff:',f6.4)
-  110 format('Iteration Freq. Molecular formula',15x,'Molecular mass')
-  120 format(i8,i4,' x  ',a35,f10.4)
-      end
-************************************************************************
-************************************************************************
-
-      subroutine stranal(istart,iend,vout,iout,icheck)
-
-************************************************************************
-#include "cbka.blk"
-#include "cbkconst.blk"
-#include "opt.blk"
-
-      character*1 qchar
-      dimension qchar(5)
-**********************************************************************
-*                                                                    *
-*     Analyze string for special characters; find words in string    *
-*                                                                    *
-**********************************************************************
-      qchar(1)=' '
-      qchar(2)='/'
-      
-      ifound1=0
-      do i1=istart,200
-      ifound2=0
-      do i2=1,icheck
-
-      if (qstrana1(i1:i1).eq.qchar(i2)) then
-      ifound2=1
-      if (ifound1.eq.1) then     !End of word
-      iend=i1
-      goto 10
-      end if
-
-      end if
-
-      end do
-
-      if (ifound2.eq.0.and.ifound1.eq.0) then     !Start of word
-      istart2=i1
-      ifound1=1
-      end if
-
-      end do
-
-   10 continue
-      qstrana2=' '
-      vout=zero
-      iout=0
-
-      if (ifound1.eq.1) then
-      qstrana2=qstrana1(istart2:iend-1)
-      istart=istart2
-      vout=zero
-      read (qstrana2,*,end=20,err=20) vout
-   20 iout=int(vout)
-      end if
-
-      return
-      end
-************************************************************************
-********************************************************************** 
-
-      subroutine dipmom(naold,dpmm,xdip,ydip,zdip,xdir,ydir,zdir)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkch.blk"
-#include "cbkconst.blk"
-#include "control.blk"
-#include "small.blk"
-********************************************************************** 
-*                                                                    *
-*     Calculate and output dipole moment                             *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In dipmom'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-************************************************************************
-*                                                                      *
-*     CONVERSION FACTOR TO DEBYE UNITS IS CALCULATED                   *
-*     THE CALCULATION IS INITIALIZED                                   *
-*                                                                      *
-************************************************************************
- 
-      ELCHG=1.60217733D-19       ! [C]       = [As]
-      CLIGHT=2.99792458D8        !             [m/s]
-      DBCONV=ONE/(CLIGHT*ELCHG*1.0D11)
- 
-      CHCPX=ZERO
-      CHCPY=ZERO
-      CHCPZ=ZERO
-      CHCMX=ZERO
-      CHCMY=ZERO
-      CHCMZ=ZERO
-      XDIP=ZERO
-      YDIP=ZERO
-      ZDIP=ZERO
-      XGRD=ZERO
-      YGRD=ZERO
-      ZGRD=ZERO
-************************************************************************
-*                                                                      *
-*     CALCULATION OF MAGNITUDE AND CENTRES OF POSITIVE AND NEGATIVE    *
-*     CHARGES                                                          *
-*                                                                      *
-************************************************************************
- 
-      if (na.eq.0) na=naold
-      CHRG=ZERO
-      DO 4 K1=1,NA
-      CHK1=CH(K1)
-      IF (CHK1.EQ.ZERO) GOTO 4
-      IF (CHK1.LT.ZERO) GOTO 3
-      CHRG=CHRG+CHK1
-      CHCPX=CHCPX+CHK1*C(K1,1)
-      CHCPY=CHCPY+CHK1*C(K1,2)
-      CHCPZ=CHCPZ+CHK1*C(K1,3)
-      GOTO 4
-    3 CHCMX=CHCMX-CHK1*C(K1,1)
-      CHCMY=CHCMY-CHK1*C(K1,2)
-      CHCMZ=CHCMZ-CHK1*C(K1,3)
-    4 CONTINUE
- 
-************************************************************************
-*                                                                      *
-*     CALCULATION OF DISTANCE BETWEEN CENTRES AND OF DIPOLE MOMENT     *
-*     IN DEBIJE UNITS                                                  *
-*                                                                      *
-************************************************************************
- 
-      CHDSTX=CHCPX-CHCMX
-      CHDSTY=CHCPY-CHCMY
-      CHDSTZ=CHCPZ-CHCMZ
-      DPMM=SQRT(CHDSTX*CHDSTX+CHDSTY*CHDSTY+CHDSTZ*CHDSTZ)/DBCONV
-      IF(DPMM.LT.1.0D-4)RETURN
-      XDIP=HALF*(CHCPX+CHCMX)/CHRG
-      YDIP=HALF*(CHCPY+CHCMY)/CHRG
-      ZDIP=HALF*(CHCPZ+CHCMZ)/CHRG
-      GRTST=MAX(CHDSTX,CHDSTY,CHDSTZ)
-      XDIR=-CHDSTX/GRTST
-      YDIR=-CHDSTY/GRTST
-      ZDIR=-CHDSTZ/GRTST
-      open (64,file='dipole.out',status='unknown')
-      write (64,100)dpmm,xdip,ydip,zdip,xdir,ydir,zdir
-      close (64)
- 
-  100 format ('Dipole moment (Debye):',f12.4,' Location:',3f12.4,
-     $' Direction (-side):',3f12.4) 
-      return
-      end
-************************************************************************
-**********************************************************************
-
-      subroutine readtraj(ivels)
-
-**********************************************************************
-#include "cbka.blk"
-#include "cbkatomcoord.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkdistan.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkinit.blk"
-**********************************************************************
-*                                                                    *
-*     Read in trajectory file                                        *
-*                                                                    *
-**********************************************************************
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In readtraj'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      open(unit=66,file='moldyn.vel',status='old',err=10)
-      ivels=1
-      read (66,*)
-      read (66,100)aaxis,baxis,caxis
-      read (66,100)angles(1),angles(2),angles(3)
-      if (qr.eq.'F'.or.qr.eq.'P'.or.ngeofor.eq.1) then
-      axis(1)=aaxis
-      axis(2)=baxis
-      axis(3)=caxis
-      axiss(1)=axis(1)
-      axiss(2)=axis(2)
-      axiss(3)=axis(3)
-      angle(1)=angles(1)
-      angle(2)=angles(2)
-      angle(3)=angles(3)
-      halfa=angle(1)*dgrrdn
-      hbeta=angle(2)*dgrrdn
-      hgamma=angle(3)*dgrrdn
-      sinalf=sin(halfa)
-      cosalf=cos(halfa)
-      sinbet=sin(hbeta)
-      cosbet=cos(hbeta)
-      cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet)
-      if (cosphi.gt.1.0) cosphi=1.0
-      sinphi=sqrt(one-cosphi*cosphi)
-      tm11=axis(1)*sinbet*sinphi
-      tm21=axis(1)*sinbet*cosphi
-      tm31=axis(1)*cosbet
-      tm22=axis(2)*sinalf
-      tm32=axis(2)*cosalf
-      tm33=axis(3)
-      end if
-      if (aaxis.ne.axis(1).or.baxis.ne.axis(2).or.caxis.ne.axis(3))
-     $stop 'Wrong cell parameters in moldyn.vel'
-      read (66,200)nan
-      if (nan.ne.na) stop 'Wrong number of atoms in moldyn.vel-file'
-      if (nbiolab.eq.1) write (*,*)'Warning: using labels in vels-file'
-      read (66,250)((c(i,j),j=1,3),qlabel(i),i=1,na)
-      read (66,*)
-      read (66,300)((vel(j,i),j=1,3),i=1,na)
-      read (66,*)
-      read (66,300)((accel(j,i),j=1,3),i=1,na)
-      read (66,*)
-      read (66,300,end=10,err=10)((aold(j,i),j=1,3),i=1,na)
-      read (66,*)
-      read (66,300,end=10,err=10)tempmd
-      read (66,*)
-      read (66,350,end=10,err=10)nsbma2
-   10 continue
-**********************************************************************
-*                                                                    *
-*     Format part                                                    *
-*                                                                    *
-**********************************************************************
-  100 format(3d15.8)
-  200 format(i4)
-  250 format(3d24.15,1x,a5)
-  300 format(3d24.15)
-  350 format(i3)
-  400 format (8i3,8f8.4)
-      return
-      end
-**********************************************************************
diff --git a/lib/reax/reax_lammps.F b/lib/reax/reax_lammps.F
deleted file mode 100644
index 116e88827d..0000000000
--- a/lib/reax/reax_lammps.F
+++ /dev/null
@@ -1,392 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-********************************************************************** 
-********************************************************************** 
-
-      subroutine getswb(swb_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkff.blk"
-      real*8 swb_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of swb                                        *
-*                                                                    *
-********************************************************************** 
-
-      swb_tmp = swb
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getswa(swa_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkff.blk"
-      real*8 swa_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of swa                                        *
-*                                                                    *
-********************************************************************** 
-
-      swa_tmp = swa
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getvrange(vrange_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "control.blk"
-      real*8 vrange_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of vrange                                     *
-*                                                                    *
-********************************************************************** 
-
-      vrange_tmp = vrange
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnvlist(nvlist_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer nvlist_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nvlist                                     *
-*                                                                    *
-********************************************************************** 
-
-      nvlist_tmp = nvlist
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getvlbora(vlbora_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "control.blk"
-      real*8 vlbora_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of vlbora                                        *
-*                                                                    *
-********************************************************************** 
-
-      vlbora_tmp = vlbora
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnval(nval_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkvalence.blk"
-      integer nval_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nval                                       *
-*                                                                    *
-********************************************************************** 
-
-      nval_tmp = nval
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getntor(ntor_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbktorsion.blk"
-      integer ntor_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of ntor                                       *
-*                                                                    *
-********************************************************************** 
-
-      ntor_tmp = ntor
-
-      return
-      end
-
-
-********************************************************************** 
-
-      subroutine getnhb(nhb_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbksrthb.blk"
-      integer nhb_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nhb                                       *
-*                                                                    *
-********************************************************************** 
-
-      nhb_tmp = nhb
-
-      return
-      end
-
-
-********************************************************************** 
-
-      subroutine getnbonall(nbonall_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbksrtbon1.blk"
-      integer nbonall_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nbonall                                    *
-*                                                                    *
-********************************************************************** 
-
-      nbonall_tmp = nbonall
-
-      return
-      end
-
-
-********************************************************************** 
-
-      subroutine getnneighmax(nneighmax_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer nneighmax_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nneighmax                                       *
-*                                                                    *
-********************************************************************** 
-
-      nneighmax_tmp = nneighmax
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnat(nat_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer nat_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nat                                       *
-*                                                                    *
-********************************************************************** 
-
-      nat_tmp = nat
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnattot(nattot_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer nattot_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nattot                                       *
-*                                                                    *
-********************************************************************** 
-
-      nattot_tmp = nattot
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnsort(nsort_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer nsort_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nsort                                       *
-*                                                                    *
-********************************************************************** 
-
-      nsort_tmp = nsort 
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getmbond(mbond_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-      integer mbond_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of mbond                                       *
-*                                                                    *
-********************************************************************** 
-
-      mbond_tmp = mbond 
-
-      return
-      end
-
-********************************************************************** 
-
-      subroutine getnso(nso_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkff.blk"
-      integer nso_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Report the value of nso                                        *
-*                                                                    *
-********************************************************************** 
-
-      nso_tmp = nso
-
-      return
-      end
-
-
-********************************************************************** 
-
-      subroutine setngeofor(ngeofor_tmp)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "control.blk"
-      integer ngeofor_tmp
-
-********************************************************************** 
-*                                                                    *
-*     Set value of ngeofor
-*                                                                    *
-********************************************************************** 
-
-      ngeofor = ngeofor_tmp
-      return
-      end
-
-**********************************************************************
- 
-      subroutine getnsbmax(nsbmax_tmp)
- 
-**********************************************************************
-#include "cbka.blk"
-#include "cbksrtbon1.blk"
-      integer nsbmax_tmp
- 
-**********************************************************************
-*                                                                    *
-*     Report the value of nsbmax                                     *
-*                                                                    *
-**********************************************************************
- 
-      nsbmax_tmp = nsbmax
- 
-      return
-      end
- 
-**********************************************************************
- 
-      subroutine getnsbma2(nsbma2_tmp)
- 
-**********************************************************************
-#include "cbka.blk"
-#include "cbksrtbon1.blk"
-      integer nsbma2_tmp
- 
-**********************************************************************
-*                                                                    *
-*     Report the value of nsbma2                                     *
-*                                                                    *
-**********************************************************************
- 
-      nsbma2_tmp = nsbma2
- 
-      return
-      end
- 
-**********************************************************************
- 
-      subroutine getcutof3(cutof3_tmp)
- 
-**********************************************************************
-#include "cbka.blk"
-#include "control.blk"
-      real*8 cutof3_tmp
- 
-**********************************************************************
-*                                                                    *
-*     Report the value of cutof3                                     *
-*                                                                    *
-**********************************************************************
- 
-      cutof3_tmp = cutof3
- 
-      return
-      end
-
diff --git a/lib/reax/reax_poten.F b/lib/reax/reax_poten.F
deleted file mode 100644
index 2228f8546b..0000000000
--- a/lib/reax/reax_poten.F
+++ /dev/null
@@ -1,3985 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-**********************************************************************
-******************************************************************** 
-
-      subroutine calval
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkdhdc.blk"
-#include "cbkdrdc.blk"
-#include "cbkh.blk"
-#include "cbkrbo.blk"
-#include "cbkvalence.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-      dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3),
-     $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3)
-********************************************************************** 
-*                                                                    *
-*     Calculate valency angles and their derivatives to cartesian    *
-*     coordinates                                                    *
-*     Valency angle energies are calculated in valang                *
-*                                                                    *
-********************************************************************** 
-********************************************************************** 
-*     Description of variables used in this routine.       
-*                                                          
-*     ndebug: stored in cbka.blk; control-parameter
-*     third: local variable                  
-*     twothird: local variable    
-*     dadc(3): local array; stores derivative distance to cartesians    
-*     dbdc(3): local array; stores derivative distance to cartesians
-*     i1: local do-loop counter
-*     i2: local do-loop counter
-*     k1: local do-loop counter
-*     k2: local do-loop counter
-*     dradc(3,3): local array; stores derivatives bond lengths to
-*                 cartesians
-*     drbdc(3,3): local array; stores derivatives bond lengths to
-*                 cartesians
-*     nval: stored in cbka.blk; number of valence angles
-*     ity: local integer; atom type                        
-*     iv(nvalmax,6): stored in cbka.blk; valence angle identifiers
-*     j(3): local integer array; stores valence angle atom numbers
-*     la: local integer: stores bond numbers in valence angle
-*     lb: local integer: stores bond numbers in valence angle
-*     ivl1: local integer; stores symmetric copy number of bond
-*     ivl2: local integer; stores symmetric copy number of bond
-*     ibsym(nbomax): stored in cbka.blk; symmetric copy number of bond
-*     isign1: local integer; -1 or 1                       
-*     isign2: local integer; -1 or 1                       
-*     rla: local variable; stores bond length for bond la
-*     rlb: local variable; stores bond length for bond lb
-*     rbo(nbomax): stored in cbka.blk; stores bond lengths
-*     ix1,iy1,iz1,ix2,iy2,iz2: local integers; periodic cell shifts
-*     a(3): local variable; distance in x,y and z-direction between atoms
-*     b(3): local variable; distance in x,y and z-direction between atoms
-*     c(nat,3): stored in cbka.blk; cartesian coordinate array
-*     tm11,tm21,tm22,tm31,tm32,tm33: stored in cbka.blk; periodic cell
-*                  matrix                                  
-*     poem: local variable; product of bond lengths                                 
-*     tel: local variable; cross-product of x,y and z-interatomic
-*                  distances                    
-*     arg: local variable; cosine of angle between bonds a and b
-*     arg2: local variable; square of arg
-*     s1ma22: local variable; used to check whether angle gets to 180
-*                  degrees
-*     s1ma2: local variable; square root of s1ma22                         
-*     hl: local variable; angle (in radians) between bonds a and b
-*     h(nvamax): stored in cbka.blk; angle (in radians) between bonds a
-*                  and b
-*     ib(nbomax,3): stored in cbka.blk: bond distance identifiers                   
-*     drdc(nbomax,3,2): stored in cbka.blk; derivatives bond distances
-*                  to cartesian coordinates
-*     dndc(3,3): local variable; temporary storage for calculating
-*                  derivatives of valence angle to cartesians
-*     dtdc(3,3): local variable; temporary storage for calculating
-*                  derivatives of valence angle to cartesians
-*     dargdc(3,3): local variable; temporary storage for calculating
-*                  derivatives of valence angle to cartesians
-*     dhdc(nvamax,3,3): stored in cbka.blk; derivatives of valence angle 
-*                  to cartesians
-*                                                          
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In calval'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-
-      third=1.0/3.0
-      twothird=2.0/3.0
-      dadc(1)=-1.0
-      dadc(2)=1.0
-      dadc(3)=0.0
-      dbdc(1)=0.0
-      dbdc(2)=1.0
-      dbdc(3)=-1.0
-      do k1=1,3
-      do k2=1,3
-      dradc(k1,k2)=0.0
-      drbdc(k1,k2)=0.0
-      end do
-      end do
-      if (nval.eq.0) return
- 
-      do 10 i1=1,nval
-      ity=iv(i1,1)
-      j(1)=iv(i1,2)
-      j(2)=iv(i1,3)
-      j(3)=iv(i1,4)
-**********************************************************************
-*                                                                    *
-*     Determine valency angle                                        *
-*                                                                    *
-**********************************************************************
-      la=iv(i1,5)
-      lb=iv(i1,6)
-      ivl1=ibsym(la)
-      ivl2=ibsym(lb)
-      isign1=1
-      isign2=1
-      rla=rbo(la)
-      rlb=rbo(lb)
- 
-      call dista2(j(2),j(1),dis,a(1),a(2),a(3))
-      call dista2(j(2),j(3),dis,b(1),b(2),b(3))
-
-      poem=rla*rlb
-      tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3)
-      arg=tel/poem
-      arg2=arg*arg
-      s1ma22=1.0-arg2
-      if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10
-      s1ma2=sqrt(s1ma22)
-      if (arg.gt.1.0) arg=1.0
-      if (arg.lt.-1.0) arg=-1.0
-      hl=acos(arg)
-      h(i1)=hl
-**********************************************************************
-*                                                                    *
-*     Calculate derivative valency angle to cartesian coordinates    *
-*                                                                    *
-**********************************************************************
-      if (j(1).eq.ib(la,2)) then
-      do k1=1,3
-      dradc(k1,1)=drdc(la,k1,1)
-      dradc(k1,2)=drdc(la,k1,2)
-      end do
-      else
-      do k1=1,3
-      dradc(k1,1)=drdc(la,k1,2)
-      dradc(k1,2)=drdc(la,k1,1)
-      end do
-      end if
-      if (j(2).eq.ib(lb,2)) then
-      do k1=1,3
-      drbdc(k1,2)=drdc(lb,k1,1)
-      drbdc(k1,3)=drdc(lb,k1,2)
-      end do
-      else
-      do k1=1,3
-      drbdc(k1,2)=drdc(lb,k1,2)
-      drbdc(k1,3)=drdc(lb,k1,1)
-      end do
-      end if
-      do k1=1,3
-      do k2=1,3
-      dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2)
-      dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2)
-      dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem
-      dhdc(i1,k1,k2)=-dargdc(k1,k2)/s1ma2
-      end do
-      end do
-      
-   10 continue
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine boncor
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkc.blk"
-#include "cbkbo.blk"
-#include "cbkboncor.blk"
-#include "cbkbosi.blk"
-#include "cbkbopi.blk"
-#include "cbkbopi2.blk"
-#include "cbkconst.blk"
-#include "cbkdbopi2ndc.blk"
-#include "cbkdbopidc.blk"
-#include "cbkdbopindc.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbknubon2.blk"
-#include "cbkrbo.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkdbodc.blk"
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In boncor'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-********************************************************************** 
-*                                                                    *
-*     Correction for overcoordination and 1-3 bond orders            *
-*                                                                    *
-********************************************************************** 
-********************************************************************** 
-*     Description of variables used in this routine.       
-*                                                          
-*     ndebug: stored in cbka.blk; control-parameter
-*     i1: local do-loop counter
-*     i2: local do-loop counter
-*     k1: local do-loop counter
-*     k2: local do-loop counter
-*     nbon: stored in cbka.blk; number of bonds in system
-*     ibt: local integer; stores bond type
-*     ib(nbomax,3): stored in cbka.blk: bond distance identifiers                   
-*     j1: local integer; stores atom number 1st atom in bond
-*     j2: local integer; stores atom number 2nd atom in bond
-*     ovc(nbotym): stored in cbka.blk: force field parameter for
-*                  overcoordination correction
-*     v13cor(nbotym): stored in cbka.blk: force field parameter for
-*                  1-3 bond order correction
-*     idbo1(nbomax): stored in cbka.blk; number of atoms in the
-*                  derivative of the bond order
-*     idbo(nbomax,2*mbond): stored in cbka.blk; atom numbers of the
-*                  atoms in the derivative of the bond order
-*     dbondc(nbomax,3,2*mbond): stored in cbka.blk; derivative of
-*                  corrected total bond orders to cartesians
-*     dbosindc(nbomax,3,2*mbond): stored in cbka.blk; derivative of
-*                  corrected sigma bond orders to cartesians
-*     dbopindc(nbomax,3,2*mbond): stored in cbka.blk; derivative of
-*                  corrected pi bond orders to cartesians
-*     dbopi2ndc(nbomax,3,2*mbond): stored in cbka.blk; derivative of
-*                  corrected double pi bond orders to cartesians
-*     dbodc(nbomax,3,2): stored in cbka.blk; derivative of
-*                  uncorrected total bond orders to cartesians
-*     dbosidc(nbomax,3,2): stored in cbka.blk; derivative of
-*                  uncorrected sigma bond orders to cartesians
-*     dbopidc(nbomax,3,2): stored in cbka.blk; derivative of
-*                  uncorrected pi bond orders to cartesians
-*     dbopi2dc(nbomax,3,2): stored in cbka.blk; derivative of
-*                  uncorrected double pi bond orders to cartesians
-*     boo: local variable; storage of uncorrected total bond order
-*     bo(nbomax): stored in cbka.blk; total bond order          
-*     bopi(nbomax): stored in cbka.blk; pi bond order          
-*     bopi2(nbomax): stored in cbka.blk; double pi bond order          
-*     bopio: local variable; storage of uncorrected pi bond order
-*     bopi2o: local variable; storage of uncorrected double pi bond order
-*     iti: local integer; atom type first atom in bond     
-*     itj: local integer; atom type second atom in bond     
-*     ia(nat,mbond+3): stored in cbka.blk; connection table without bond
-*                  order cutoff
-*     aboi: local variable: total bond order around atom i
-*     aboj: local variable: total bond order around atom j
-*     abo(nat): stored in cbka.blk; total bond order around atoms
-*     vp131: local variable; force field cross-term        
-*     vp132: local variable; force field cross-term        
-*     vp133: local variable; force field cross-term        
-*     bo131(nsort): stored in cbka.blk; force field parameter for 1-3
-*                  bond order correction
-*     bo132(nsort): stored in cbka.blk; force field parameter for 1-3
-*                  bond order correction
-*     bo133(nsort): stored in cbka.blk; force field parameter for 1-3
-*                  bond order correction
-*     corrtot:local variable; total correction on bond order
-*     dbodsboi1: local variable; derivative of bond order to sum of bond
-*                  orders around atom i
-*     dbodsboj1: local variable; derivative of bond order to sum of bond
-*                  orders around atom j
-*     ovi: local variable; overcoordination on atom i      
-*     ovj: local variable; overcoordination on atom j      
-*     aval(nat): stored in cbka.blk; nr. of valence electrons on atom       
-*     exphu1: local variable; stores exponential
-*     exphu2: local variable; stores exponential
-*     exp11: local variable; stores exponential
-*     exp21: local variable; stores exponential
-*     vpar(npamax): stored in cbka.blk: general parameters                                  
-*     exphu12: local variable; stores sum of exponential
-*     ovcor: local variable; temporary storage for BO/ovcor corr.
-*     huli: local variable; temporary storage for BO/ovcor corr.
-*     hulj: local variable; temporary storage for BO/ovcor corr.
-*     corr1: local variable; temporary storage for BO/ovcor corr.
-*     corr2: local variable; temporary storage for BO/ovcor corr.
-*     dbodsboi2: local variable; derivative of 1-3 BO correction to sum 
-*                  of bond orders around atom i 
-*     dbodsboj2: local variable; derivative of 1-3 BO correction to sum 
-*                  of bond orders around atom i 
-*     bocor1: local variable; 1-3 bond order correction                            
-*     bocor2: local variable; 1-3 bond order correction                            
-*     ovi2: local variable; overcoordination on atom i with reference to
-*                  total number of electrons on atom i, including lone
-*                  pairs     
-*     ovj2: local variable; overcoordination on atom j with reference to
-*                  total number of electrons on atom j, including lone
-*                  pairs     
-*     valf(nsort): stored in cbka.blk; total number of electrons on 
-*                  atom, including lone pairs
-*     cor1: local variable; temporary storage for BO/1-3 bond corr.
-*     cor2: local variable; temporary storage for BO/1-3 bond corr.
-*     exphu3: local variable; storage exponential
-*     exphu4: local variable; storage exponential
-*     corrtot2: local variable; square of corrtot                                  
-*     dbodboo: local variable; derivative of corrected total bond order to 
-*                   uncorrected bond order
-*     dbopidbopio: local variable; derivative of corrected pi bond order
-*                   to uncorrected pi bond order
-*     dbopidboo: local variable; derivative of corrected pi bond order
-*                   to uncorrected total bond order
-*     dbopi2dbopi2o: local variable; derivative of corrected double pi bond order
-*                   to uncorrected double pi bond order
-*     dbopi2dboo: local variable; derivative of corrected double pi bond order
-*                   to uncorrected total bond order
-*     dbodsboit: local variable; derivative of total bond order to sum
-*                   of bond orders around atom i
-*     dbodsbojt: local variable; derivative of total bond order to sum
-*                   of bond orders around atom j
-*     vhui: local variable; temporary storage              
-*     vhuj: local variable; temporary storage              
-*     dbopidsboit: local variable; derivative of pi bond order to sum
-*                   of bond orders around atom i
-*     dbopidsbojt: local variable; derivative of pi bond order to sum
-*                   of bond orders around atom j
-*     dbopi2dsboit: local variable; derivative of pi bond order to sum
-*                   of bond orders around atom i
-*     dbopi2dsbojt: local variable; derivative of pi bond order to sum
-*                   of bond orders around atom j
-*     nco: local integer; counter for number of atoms in derivative
-*     ihl: local integer; helps to access right dbodc-term
-*     nubon2(nat,mbond): stored in cbka.blk; stored bond number as a
-*                   function of atom number and connection number
-*     iob: local integer; atom number of second atom in bond
-*     ncubo: local integer; stores number of current bond  
-*     na: stored in cbka.blk: number of atoms in system 
-*     zero: stored in cbka.blk: value 0.00
-*                                                          
-********************************************************************** 
-      do 10 i1=1,nbon
-      ibt=ib(i1,1)
-      j1=ib(i1,2)
-      j2=ib(i1,3)
-      if (ovc(ibt).lt.0.001.and.v13cor(ibt).lt.0.001) then
-      idbo1(i1)=2
-      idbo(i1,1)=j1
-      idbo(i1,2)=j2
-      do k1=1,3
-      dbondc(i1,k1,1)=dbodc(i1,k1,1)
-      dbondc(i1,k1,2)=dbodc(i1,k1,2)
-      dbosindc(i1,k1,1)=dbosidc(i1,k1,1)
-      dbosindc(i1,k1,2)=dbosidc(i1,k1,2)
-      dbopindc(i1,k1,1)=dbopidc(i1,k1,1)
-      dbopindc(i1,k1,2)=dbopidc(i1,k1,2)
-      dbopi2ndc(i1,k1,1)=dbopi2dc(i1,k1,1)
-      dbopi2ndc(i1,k1,2)=dbopi2dc(i1,k1,2)
-      end do
-      goto 10
-      end if
-      boo=bo(i1)
-      bopio=bopi(i1)
-      bopi2o=bopi2(i1)
-      iti=ia(j1,1)
-      itj=ia(j2,1)
-      aboi=abo(j1)
-      aboj=abo(j2)
-      vp131=sqrt(bo131(iti)*bo131(itj))
-      vp132=sqrt(bo132(iti)*bo132(itj))
-      vp133=sqrt(bo133(iti)*bo133(itj))
-      corrtot=1.0
-      dbodsboi1=zero
-      dbodsboj1=zero
-      if (ovc(ibt).gt.0.001) then
-      ovi=aboi-aval(iti)
-      ovj=aboj-aval(itj)
-
-********************************************************************** 
-*                                                                    *
-*     Correction for overcoordination                                *
-*                                                                    *
-********************************************************************** 
-      exphu1=exp(-vpar(2)*ovi)
-      exphu2=exp(-vpar(2)*ovj)
-      exp11=exp(-vpar(1)*ovi)
-      exp21=exp(-vpar(1)*ovj)
-      exphu12=(exphu1+exphu2)
-      ovcor=-(1.0/vpar(2))*log(0.50*exphu12)
-*     huli=((1.0/ovc(ibt))*aval(iti)+exp11+exp21)
-*     hulj=((1.0/ovc(ibt))*aval(itj)+exp11+exp21)
-      huli=aval(iti)+exp11+exp21
-      hulj=aval(itj)+exp11+exp21
-      corr1=huli/(huli+ovcor)
-      corr2=hulj/(hulj+ovcor)
-      corrtot=0.50*(corr1+corr2)
-
-      dbodsboi1=0.50*(-vpar(1)*exp11/(huli+ovcor)-
-     $(corr1/(huli+ovcor))*
-     $(-vpar(1)*exp11+exphu1/exphu12)-vpar(1)*exp11/(hulj+ovcor)-
-     $(corr2/(hulj+ovcor))*(-vpar(1)*exp11+exphu1/exphu12))
-      dbodsboj1=0.50*(-vpar(1)*exp21/(huli+ovcor)-
-     $(corr1/(huli+ovcor))*
-     $(-vpar(1)*exp21+exphu2/exphu12)-vpar(1)*exp21/(hulj+ovcor)-
-     $(corr2/(hulj+ovcor))*(-vpar(1)*exp21+exphu2/exphu12))
-      end if
-********************************************************************** 
-*                                                                    *
-*     Correction for 1-3 bond orders                                 *
-*                                                                    *
-********************************************************************** 
-      dbodsboi2=zero
-      dbodsboj2=zero
-      bocor1=1.0
-      bocor2=1.0
-      if (v13cor(ibt).gt.0.001) then
-      ovi2=aboi-vval3(iti)                  !Modification for metal surfaces
-      ovj2=aboj-vval3(itj)
-*     ovi2=aboi-valf(iti)
-*     ovj2=aboj-valf(itj)
-*     ovi2=aboi-aval(iti)
-*     ovj2=aboj-aval(itj)
-      cor1=vp131*boo*boo-ovi2
-      cor2=vp131*boo*boo-ovj2
-*     exphu3=v13cor(ibt)*exp(-vp132*cor1+vp133)
-*     exphu4=v13cor(ibt)*exp(-vp132*cor2+vp133)
-      exphu3=exp(-vp132*cor1+vp133)
-      exphu4=exp(-vp132*cor2+vp133)
-      bocor1=1.0/(1.0+exphu3)
-      bocor2=1.0/(1.0+exphu4)
-      dbodsboi2=-bocor1*bocor1*bocor2*vp132*exphu3
-      dbodsboj2=-bocor1*bocor2*bocor2*vp132*exphu4
-      end if
-
-      bo(i1)=boo*corrtot*bocor1*bocor2
-      if (bo(i1).lt.1e-10) bo(i1)=zero
-      corrtot2=corrtot*corrtot
-      bopi(i1)=bopio*corrtot2*bocor1*bocor2
-      bopi2(i1)=bopi2o*corrtot2*bocor1*bocor2
-      if (bopi(i1).lt.1e-10) bopi(i1)=zero
-      if (bopi2(i1).lt.1e-10) bopi2(i1)=zero
-
-      dbodboo=corrtot*bocor1*bocor2+corrtot*
-     $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*boo*exphu3+
-     $corrtot*bocor1*bocor2*bocor2*boo*
-     $vp132*vp131*exphu4*2.0*boo
-
-      dbopidbopio=corrtot2*bocor1*bocor2
-
-      dbopidboo=corrtot2*
-     $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*bopio*exphu3+
-     $corrtot2*bocor1*bocor2*bocor2*boo*
-     $vp132*vp131*exphu4*2.0*bopio
-
-      dbopi2dbopi2o=corrtot2*bocor1*bocor2
-
-      dbopi2dboo=corrtot2*
-     $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*bopi2o*exphu3+
-     $corrtot2*bocor1*bocor2*bocor2*boo*
-     $vp132*vp131*exphu4*2.0*bopi2o
-
-      dbodsboit=boo*dbodsboi1*bocor1*bocor2+boo*corrtot*dbodsboi2
-      dbodsbojt=boo*dbodsboj1*bocor1*bocor2+boo*corrtot*dbodsboj2
-
-      vhui=2.0*corrtot*dbodsboi1*bocor1*bocor2+corrtot2*dbodsboi2
-      vhuj=2.0*corrtot*dbodsboj1*bocor1*bocor2+corrtot2*dbodsboj2
-      dbopidsboit=bopio*vhui
-      dbopidsbojt=bopio*vhuj
-
-      dbopi2dsboit=bopi2o*vhui
-      dbopi2dsbojt=bopi2o*vhuj
-
-********************************************************************** 
-*                                                                    *
-*     Calculate bond order derivatives                               *
-*                                                                    *
-********************************************************************** 
-      idbo1(i1)=2+ia(j1,2)+ia(j2,2)
-      idbo(i1,1)=j1
-      idbo(i1,2)=j2
-      nco=0
-      do k1=1,3
-      dbondc(i1,k1,1)=dbodc(i1,k1,1)*dbodboo
-      dbondc(i1,k1,2)=dbodc(i1,k1,2)*dbodboo
-*     dbosindc(i1,k1,1)=dbosidc(i1,k1,1)*dbosidboo
-*     dbosindc(i1,k1,2)=dbosidc(i1,k1,2)*dbosidboo
-      dbopindc(i1,k1,1)=dbopidc(i1,k1,1)*dbopidbopio+
-     $dbodc(i1,k1,1)*dbopidboo
-      dbopindc(i1,k1,2)=dbopidc(i1,k1,2)*dbopidbopio+
-     $dbodc(i1,k1,2)*dbopidboo
-      dbopi2ndc(i1,k1,1)=dbopi2dc(i1,k1,1)*dbopi2dbopi2o+
-     $dbodc(i1,k1,1)*dbopi2dboo
-      dbopi2ndc(i1,k1,2)=dbopi2dc(i1,k1,2)*dbopi2dbopi2o+
-     $dbodc(i1,k1,2)*dbopi2dboo
-      end do
-      do i2=1,ia(j1,2)
-      ihl=0
-      iob=ia(j1,2+i2)
-      if (iob.lt.j1) ihl=1
-      ncubo=nubon2(j1,i2)
-      idbo(i1,2+nco+1)=iob
-      do k1=1,3
-      dbondc(i1,k1,1)=dbondc(i1,k1,1)+dbodc(ncubo,k1,1+ihl)*dbodsboit
-      dbondc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbodsboit
-
-*     dbosindc(i1,k1,1)=dbosindc(i1,k1,1)+
-*    $dbodc(ncubo,k1,1+ihl)*dbosidsboit
-*     dbosindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbosidsboit
-
-      dbopindc(i1,k1,1)=dbopindc(i1,k1,1)+
-     $dbodc(ncubo,k1,1+ihl)*dbopidsboit
-      dbopindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopidsboit
-
-      dbopi2ndc(i1,k1,1)=dbopi2ndc(i1,k1,1)+
-     $dbodc(ncubo,k1,1+ihl)*dbopi2dsboit
-      dbopi2ndc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopi2dsboit
-
-      end do
-      nco=nco+1
-      end do
-      do i2=1,ia(j2,2)
-      ihl=0
-      iob=ia(j2,2+i2)
-      if (iob.lt.j2) ihl=1
-      ncubo=nubon2(j2,i2)
-      idbo(i1,2+nco+1)=iob
-      do k1=1,3
-
-      dbondc(i1,k1,2)=dbondc(i1,k1,2)+dbodc(ncubo,k1,1+ihl)*dbodsbojt
-      dbondc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbodsbojt
-
-*     dbosindc(i1,k1,2)=dbosindc(i1,k1,2)+
-*    $dbodc(ncubo,k1,1+ihl)*dbosidsbojt
-*     dbosindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbosidsbojt
-
-      dbopindc(i1,k1,2)=dbopindc(i1,k1,2)+
-     $dbodc(ncubo,k1,1+ihl)*dbopidsbojt
-      dbopindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopidsbojt
-
-      dbopi2ndc(i1,k1,2)=dbopi2ndc(i1,k1,2)+
-     $dbodc(ncubo,k1,1+ihl)*dbopi2dsbojt
-      dbopi2ndc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopi2dsbojt
-
-      end do
-      nco=nco+1
-      end do
-
-   10 continue
-
-      do i1=1,na
-      abo(i1)=zero
-      end do
-*     do i1=1,na
-*     do i2=1,ia(i1,2)
-*     iob=ia(i1,2+i2)
-*     ncubo=nubon2(i1,i2)
-*     abo(i1)=abo(i1)+bo(ncubo)
-*     end do
-*     end do
-      do i1=1,nbon
-      j1=ib(i1,2)
-      j2=ib(i1,3)
-      abo(j1)=abo(j1)+bo(i1)
-      if (j1.ne.j2) abo(j2)=abo(j2)+bo(i1)
-      end do
-
-   15 continue
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine lonpar
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkconst.blk"
-#include "cbkc.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbklonpar.blk"
-#include "cbknubon2.blk"
-#include "control.blk"
-#include "small.blk"
-      dimension virial_tmp(3,3),virialsym(6)
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In lonpar'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-**********************************************************************
-*                                                                    *
-*     Calculate lone pair energy and first derivatives               *
-*                                                                    *
-**********************************************************************
-      elp=zero
-      do i1=1,na
-**********************************************************************
-*                                                                    *
-*     Determine number of lone pairs on atoms
-*                                                                    *
-**********************************************************************
-      ity=ia(i1,1)
-      voptlp=0.50*(stlp(ity)-aval(ity))
-      vlp(i1)=zero
-      vund=abo(i1)-stlp(ity)
-      vlph=2.0*int(vund/2.0)
-      vlpex=vund-vlph
-      vp16h=vpar(16)-1.0
-
-      expvlp=exp(-vpar(16)*(2.0+vlpex)*(2.0+vlpex))
-      dvlpdsbo(i1)=-vpar(16)*2.0*(2.0+vlpex)*expvlp
-      vlp(i1)=expvlp-int(vund/2.0)
-*     expvlp=exp(-vpar(16)*(2.0+vlpex))
-*     dvlpdsbo(i1)=-vpar(16)*expvlp
-*     expvlp=exp(-6.0*((-0.50*vlpex)**vpar(16)))
-*     vlp(i1)=(1.0-expvlp)-int(vund/2.0)
-*     dvlpdsbo(i1)=-0.5*6.0*vpar(16)*((-0.5*vlpex)**vp16h)*
-*    $expvlp
-**********************************************************************
-*                                                                    *
-*     Calculate lone pair energy                                     *
-*                                                                    *
-**********************************************************************
-      if (i1 .le. na_local) then
-
-      diffvlp=voptlp-vlp(i1)
-      exphu1=exp(-75.0*diffvlp)
-      hulp1=1.0/(1.0+exphu1)
-      elph=vlp1(ity)*diffvlp*hulp1
-*     elph=vlp1(ity)*diffvlp
-      delpdvlp=-vlp1(ity)*hulp1-vlp1(ity)*diffvlp*hulp1*hulp1*
-     $75.0*exphu1
-
-      elp=elp+elph
-      estrain(i1)=estrain(i1)+elph !atom energy
-
-      delpdsbo=delpdvlp*dvlpdsbo(i1)
-**********************************************************************
-*                                                                    *
-*     Calculate first derivative of lone pair energy to              *
-*     cartesian coordinates                                          *
-*                                                                    *
-**********************************************************************
-      do i3=1,ia(i1,2)
-      iob=ia(i1,2+i3)
-      ncubo=nubon2(i1,i3)
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = delpdsbo*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-         do k1p=1,3
-            virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-         end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-      endif
-
-      end do
-      endif
-
-      end do
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine covbon
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkbosi.blk"
-#include "cbkbopi.blk"
-#include "cbkbopi2.blk"
-#include "cbkconst.blk"
-#include "cbkcovbon.blk"
-#include "cbkd.blk"
-#include "cbkdbopi2ndc.blk"
-#include "cbkdbopindc.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbknubon2.blk"
-#include "cbkqa.blk"
-#include "cbkrbo.blk"
-#include "control.blk"
-#include "small.blk"
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate bond energy and first derivatives                    *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In covbon'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      eb=0.0d0
-      if (nbon.eq.0) return
-********************************************************************** 
-*                                                                    *
-*     Calculate bond energies                                        *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write(65,*) 'Bond forces'
-c$$$      write(65,*) 'nbon = ',nbon
-c$$$      endif
-
-      do 20 i1=1,nbon
-
-      boa=bo(i1)
-*     if (boa.lt.cutof2) goto 20
-      j1=ib(i1,2)
-      j2=ib(i1,3)
-
-c     Only compute interaction if both atoms
-c     are local or else flip a coin 
-      if (j1 .gt. na_local) go to 20
-      if (j2 .gt. na_local) then
-         if (itag(j1) .lt. itag(j2)) go to 20
-         if (itag(j1) .eq. itag(j2)) then
-            if(c(j1,3) .gt. c(j2,3)) go to 20
-            if(c(j1,3) .eq. c(j2,3) .and. 
-     $           c(j1,2) .gt. c(j2,2)) go to 20
-            if(c(j1,3) .eq. c(j2,3) .and. 
-     $           c(j1,2) .eq. c(j2,2) .and. 
-     $           c(j1,1) .gt. c(j2,1)) go to 20
-         endif
-      endif
-      vsymm=1.0
-      if (j1.eq.j2) vsymm=0.5
-
-      bopia=bopi(i1)
-      bopi2a=bopi2(i1)
-      bosia=boa-bopia-bopi2a
-      if (bosia.lt.zero) bosia=zero
-      it1=ia(j1,1)
-      it2=ia(j2,1)
-      ibt=ib(i1,1)
-      de1h=vsymm*de1(ibt)
-      de2h=vsymm*de2(ibt)
-      de3h=vsymm*de3(ibt)
-
-      bopo1=bosia**psp(ibt)
-      exphu1=exp(psi(ibt)*(1.0-bopo1))
-      ebh=-de1h*bosia*exphu1-de2h*bopia-de3h*bopi2a
-
-      debdbo=-de1h*exphu1+de1h*exphu1*psp(ibt)*psi(ibt)*bopo1
-      debdbopi=-de2h
-      debdbopi2=-de3h
-
-      eb=eb+ebh
-      estrain(j1)=estrain(j1)+0.50*ebh !1st atom energy
-      estrain(j2)=estrain(j2)+0.50*ebh !2nd atom energy
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(i1)
-      ihu=idbo(i1,i2)
-      do k1=1,3
-      ftmp = debdbo*(dbondc(i1,k1,i2)-dbopindc(i1,k1,i2)-
-     $dbopi2ndc(i1,k1,i2))+
-     $debdbopi*dbopindc(i1,k1,i2)+
-     $debdbopi2*dbopi2ndc(i1,k1,i2)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(i1)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(i1)
-                  ihu=idbo(i1,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-**********************************************************************
-*                                                                    *
-*     Stabilisation terminal triple bond in CO                       *
-*                                                                    *
-**********************************************************************
-      if (boa.lt.1.00) goto 20
-* Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF
-      if (ltripstaball.eq.1 .or.
-     $  (qa(j1).eq.'C '.and.qa(j2).eq.'O ').or.
-     $  (qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then
-
-      ba=(boa-2.50)*(boa-2.50)
-      exphu=exp(-vpar(8)*ba)
-      oboa=abo(j1)-boa
-      obob=abo(j2)-boa
-      exphua1=exp(-vpar(4)*oboa)
-      exphub1=exp(-vpar(4)*obob)
-      ovoab=abo(j1)-aval(it1)+abo(j2)-aval(it2)
-      exphuov=exp(vpar(5)*ovoab)
-      hulpov=1.0/(1.0+25.0*exphuov)
-      
-      estriph=vpar(11)*exphu*hulpov*(exphua1+exphub1)
-
-      eb=eb+estriph
-      estrain(j1)=estrain(j1)+0.50*estriph !1st atom energy
-      estrain(j2)=estrain(j2)+0.50*estriph !2nd atom energy
-
-      decobdbo=vpar(4)*vpar(11)*exphu*hulpov*(exphua1+exphub1)
-     $-2.0*vpar(11)*vpar(8)*(boa-2.50)*hulpov*exphu*
-     $(exphua1+exphub1)
-      decobdboua=-25.0*vpar(5)*vpar(11)*exphu*exphuov*hulpov*hulpov*
-     $(exphua1+exphub1)-vpar(11)*exphu*vpar(4)*hulpov*exphua1
-      decobdboub=-25.0*vpar(5)*vpar(11)*exphu*exphuov*hulpov*hulpov*
-     $(exphua1+exphub1)-vpar(11)*exphu*vpar(4)*hulpov*exphub1
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(i1)
-      ihu=idbo(i1,i2)
-      do k1=1,3
-      ftmp = decobdbo*dbondc(i1,k1,i2)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(i1)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(i1)
-                  ihu=idbo(i1,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      do i3=1,ia(j1,2)
-      iob=ia(j1,2+i3)
-      ncubo=nubon2(j1,i3)
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = decobdboua*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      end do
-
-      do i3=1,ia(j2,2)
-      iob=ia(j2,2+i3)
-      ncubo=nubon2(j2,i3)
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = decobdboub*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      end do
-
-      endif
-
-   20 continue
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine ovcor
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkbopi.blk"
-#include "cbkbopi2.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdbopi2ndc.blk"
-#include "cbkdbopindc.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbklonpar.blk"
-#include "cbknubon2.blk"
-#include "cbkrbo.blk"
-#include "control.blk"
-#include "small.blk"
-********************************************************************** 
-*                                                                    *
-*     Calculate atom energy                                          *
-*     Correction for over- and undercoordinated atoms                *
-*                                                                    *
-********************************************************************** 
-      dimension vlptemp(nat)
-      dimension virial_tmp(3,3),virialsym(6)
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In ovcor'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      do i1=1,na
-      ity1=ia(i1,1)
-      vlptemp(i1)=vlp(i1)
-      if (amas(ity1).gt.21.0) vlptemp(i1)=0.50*(stlp(ity1)-aval(ity1))  !Only for 1st-row elements
-      end do
-   25 ea=zero
-      eaot=zero
-      eaut=zero
-      epen=0.0
-
-      do 30 i1=1,na_local
-      ity1=ia(i1,1)
-      dfvl=1.0                         
-      if (amas(ity1).gt.21.0) dfvl=0.0  !Only for 1st-row elements
-********************************************************************** 
-*                                                                    *
-*     Calculate overcoordination energy                              *
-*     Valency is corrected for lone pairs                            *
-*                                                                    *
-********************************************************************** 
-
-      voptlp=0.50*(stlp(ity1)-aval(ity1))
-      diffvlph=dfvl*(voptlp-vlptemp(i1))
-********************************************************************** 
-*                                                                    *
-*     Determine coordination neighboring atoms                       *
-*                                                                    *
-********************************************************************** 
-      sumov=0.0
-      sumov2=0.0
-      do i3=1,ia(i1,2)
-      iat2=ia(i1,2+i3)
-      ity2=ia(iat2,1)
-      ncubo=nubon2(i1,i3)
-      if (bo(ncubo).gt.0.0) then
-      ibt=ib(ncubo,1)
-      voptlp2=0.50*(stlp(ity2)-aval(ity2))
-      diffvlp2=dfvl*(voptlp2-vlptemp(iat2))
-      sumov=sumov+(bopi(ncubo)+bopi2(ncubo))*
-     $(abo(iat2)-aval(ity2)-diffvlp2)
-      sumov2=sumov2+vover(ibt)*de1(ibt)*bo(ncubo)
-      endif
-      end do
-
-      exphu1=exp(vpar(32)*sumov)
-      vho=1.0/(1.0+vpar(33)*exphu1)
-      diffvlp=diffvlph*vho
-      
-      vov1=abo(i1)-aval(ity1)-diffvlp
-      dvov1dsumov=diffvlph*vpar(32)*vpar(33)*vho*vho*exphu1
-      exphuo=exp(vovun(ity1)*vov1)
-      hulpo=1.0/(1.0+exphuo)
-
-      hulpp=(1.0/(vov1+aval(ity1)+1e-8))
-
-      eah=sumov2*hulpp*hulpo*vov1
-      deadvov1=-sumov2*hulpp*hulpp*vov1*hulpo+
-     $sumov2*hulpp*hulpo-sumov2*hulpp*vov1*vovun(ity1)*
-     $hulpo*hulpo*exphuo
-
-      ea=ea+eah
-      estrain(i1)=estrain(i1)+eah !atom energy
-********************************************************************** 
-*                                                                    *
-*     Calculate first derivative of overcoordination energy to       *
-*     cartesian coordinates                                          *
-*                                                                    *
-********************************************************************** 
-      do i3=1,ia(i1,2)
-      iob=ia(i1,2+i3)
-      ncubo=nubon2(i1,i3)
-      if (bo(ncubo).gt.0.0) then
-      ibt=ib(ncubo,1)
-      deadbo=vover(ibt)*de1(ibt)*hulpp*hulpo*vov1
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = deadvov1*(1.0+dfvl*vho*dvlpdsbo(i1))*
-     $dbondc(ncubo,k1,i4)+deadbo*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
- 
-      do i2=1,ia(i1,2)
- 
-      iat2=ia(i1,2+i2)
-      ity2=ia(iat2,1)
-      nbosa=nubon2(i1,i2)
-      if (bo(nbosa).gt.0.0) then
-      deadvov2=deadvov1*dvov1dsumov*(bopi(nbosa)+bopi2(nbosa))
- 
-      voptlp2=0.50*(stlp(ity2)-aval(ity2))
-      diffvlp2=dfvl*(voptlp2-vlptemp(iat2))
-      deadpibo=deadvov1*dvov1dsumov*(abo(iat2)-aval(ity2)-diffvlp2)
- 
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(nbosa)
-      ihu=idbo(nbosa,i4)
-      do k1=1,3
-      ftmp = deadpibo*(dbopindc(nbosa,k1,i4)+
-     $dbopi2ndc(nbosa,k1,i4))
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(nbosa)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(nbosa)
-                  ihu=idbo(nbosa,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-      endif
- 
-      do i3=1,ia(iat2,2)
-      iob=ia(iat2,2+i3)
-      ncubo=nubon2(iat2,i3)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = deadvov2*(1.0+dfvl*dvlpdsbo(iat2))*
-     $dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
- 
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
-
-      endif
-
-      end do
-
-********************************************************************** 
-*                                                                    *
-*     Calculate undercoordination energy                             *
-*                                                                    *
-********************************************************************** 
-      if (valp1(ity1).lt.zero) goto 30  !skip undercoordination
-      exphu2=exp(vpar(10)*sumov)
-      vuhu1=1.0+vpar(9)*exphu2
-      hulpu2=1.0/vuhu1
-
-      exphu3=-exp(vpar(7)*vov1)
-      hulpu3=-(1.0+exphu3)
-
-      dise2=valp1(ity1)
-      exphuu=exp(-vovun(ity1)*vov1)
-      hulpu=1.0/(1.0+exphuu)
-      eahu=dise2*hulpu*hulpu2*hulpu3
-      deaudvov1=dise2*hulpu2*vovun(ity1)*hulpu*hulpu*exphuu*hulpu3-
-     $dise2*hulpu*hulpu2*vpar(7)*exphu3
-
-      ea=ea+eahu
-      estrain(i1)=estrain(i1)+eahu !atom energy
-
-      deaudsumov=-dise2*hulpu*vpar(9)*vpar(10)*hulpu3*exphu2*
-     $hulpu2*hulpu2
-
-********************************************************************** 
-*                                                                    *
-*     Calculate first derivative of atom energy to cartesian         *
-*     coordinates                                                    *
-*                                                                    *
-********************************************************************** 
-
-      do i3=1,ia(i1,2)
-      iob=ia(i1,2+i3)
-      ncubo=nubon2(i1,i3)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = deaudvov1*(1.0+dfvl*vho*dvlpdsbo(i1))*
-     $dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
- 
-      do i2=1,ia(i1,2)
- 
-      iat2=ia(i1,2+i2)
-      ity2=ia(iat2,1)
-      nbosa=nubon2(i1,i2)
-      if (bo(nbosa).gt.0.0) then
-      deadvov2=(deaudsumov+dvov1dsumov*deaudvov1)*
-     $(bopi(nbosa)+bopi2(nbosa))
- 
-      voptlp2=0.50*(stlp(ity2)-aval(ity2))
-      diffvlp2=dfvl*(voptlp2-vlptemp(iat2))
-      deadpibo1=(dvov1dsumov*deaudvov1+deaudsumov)*
-     $(abo(iat2)-aval(ity2)-diffvlp2)
- 
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(nbosa)
-      ihu=idbo(nbosa,i4)
-      do k1=1,3
-      ftmp = deadpibo1*
-     $(dbopindc(nbosa,k1,i4)+dbopi2ndc(nbosa,k1,i4))
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(nbosa)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(nbosa)
-                  ihu=idbo(nbosa,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      do i3=1,ia(iat2,2)
-      iob=ia(iat2,2+i3)
-      ncubo=nubon2(iat2,i3)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = deadvov2*(1.0+dfvl*dvlpdsbo(iat2))*
-     $dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
- 
-      endif
-
-      end do
-
-
-   30 continue
- 
-**********************************************************************
-*                                                                    *
-*     Calculate correction for C2                                    *
-*                                                                    *
-**********************************************************************
-      if (abs(vpar(6)).gt.0.001) then
-      do 40 i1=1,na_local
-      ity1=ia(i1,1)
-      vov4=abo(i1)-aval(ity1)
- 
-      do i2=1,ia(i1,2)
-      iat2=ia(i1,2+i2)
-      nbohu=nubon2(i1,i2)
-      if (bo(nbohu).gt.0.0) then
- 
-      ibt=ib(nbohu,1)
-      elph=zero
-      deahu2dbo=zero
-      deahu2dsbo=zero
-      vov3=bo(nbohu)-vov4-0.040*(vov4**4)
-      if (vov3.gt.3.0) then
-      elph=vpar(6)*(vov3-3.0)*(vov3-3.0)
-      deahu2dbo=2.0*vpar(6)*(vov3-3.0)
-      deahu2dsbo=2.0*vpar(6)*(vov3-3.0)*(-1.0-
-     $0.16*(vov4**3))
-      end if
- 
-      elp=elp+elph
-      estrain(i1)=estrain(i1)+elph !atom energy
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(nbohu)
-      ihu=idbo(nbohu,i3)
-      do k1=1,3
-      ftmp = deahu2dbo*dbondc(nbohu,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(nbohu)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(nbohu)
-                  ihu=idbo(nbohu,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      do i3=1,ia(i1,2)
-      iob=ia(i1,2+i3)
-      ncubo=nubon2(i1,i3)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = deahu2dsbo*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      end if
-      end do
-
-      end if
-      end do
- 
-   40 continue
-      end if
-
-      return
-      end
-**********************************************************************
-********************************************************************** 
-
-      subroutine molen
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbkconst.blk"
-#include "cbkc.blk"
-#include "cbkd.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbknmolat.blk"
-#include "cbknubon2.blk"
-#include "control.blk"
-#include "small.blk"
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate molecular energy and first derivatives               *
-*     Only used to prevent creating virtual electrons                *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In molen'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      emol=zero
-      return
-      do i1=1,nmolo
-
-      enelm=0.0
-      do i2=1,na
-      if (ia(i2,3+mbond).eq.i1) then
-      it1=ia(i2,1)
-      enelm=enelm+aval(it1)
-      end if
-      end do
-
-      na1m=nmolat(i1,1)
-
-      enelm=2*int(enelm*0.50)
-*     enelm=elmol(i1)
-      bomsum=zero
-      do i2=1,na1m
-      ihu=nmolat(i1,i2+1)
-      do i3=1,ia(ihu,2)
-      ihu2=nubon2(ihu,i3)
-      bomsum=bomsum+bo(ihu2)
-      end do
-      end do
-      diff=(bomsum-enelm)
-      exphu=exp(-vpar(37)*diff)
-      exphu2=1.0/(1.0+15.0*exphu)
-      emolh=zero
-      demoldsbo=zero
-      emolh=vpar(38)*exphu2
-      emol=emol+emolh
-      demoldsbo=vpar(38)*vpar(37)*15.0*exphu2*exphu2*exphu
-
-      do i2=1,na1m
-      ihu1=nmolat(i1,i2+1)
-      do i3=1,ia(ihu1,2)
-      iob=ia(ihu1,2+i3)
-      ncubo=nubon2(ihu1,i3)
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i4=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i4)
-      do k1=1,3
-      ftmp = demoldsbo*dbondc(ncubo,k1,i4)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i4=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i4)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      end do
-      end do
-
-
-      end do
-
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine valang
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkbopi.blk"
-#include "cbkbopi2.blk"
-#include "cbkconst.blk"
-#include "cbkc.blk"
-#include "cbkd.blk"
-#include "cbkdbopi2ndc.blk"
-#include "cbkdbopindc.blk"
-#include "cbkdcell.blk"
-#include "cbkdhdc.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkh.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbklonpar.blk"
-#include "cbknubon2.blk"
-#include "cbkvalence.blk"
-#include "control.blk"
-#include "valang.blk"
-#include "small.blk"
-      dimension j(3)
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate valency angle energies and first derivatives         *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In valang'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-*     eco=0.0
-      ev=0.0
-      ecoa=0.0
-      if (nval.eq.0) return
-
-      do 10 i1=1,nval
-      ity=iv(i1,1)
-      j(1)=iv(i1,2)
-      j(2)=iv(i1,3)
-      j(3)=iv(i1,4)
-
-      if (j(2) .le. na_local) then
-
-      la=iv(i1,5)
-      lb=iv(i1,6)
-      boa=bo(la)-cutof2
-      bob=bo(lb)-cutof2
-      if (boa.lt.zero.or.bob.lt.zero) goto 10
-
-      hl=h(i1)     ! Calculated earlier in routine calval
-********************************************************************** 
-*                                                                    *
-*     Calculate valency angle energy                                 *
-*                                                                    *
-********************************************************************** 
-      nbocen=ia(j(2),2)
-      sbo2=0.0
-      vmbo=1.0
-     
-      do i2=1,nbocen
-      ibv=nubon2(j(2),i2)
-      if (bo(ibv).gt.0.0) then
-      vmbo=vmbo*exp(-bo(ibv)**8)
-      sbo2=sbo2+bopi(ibv)+bopi2(ibv)
-      endif
-      end do
-
-      ity2=ia(j(2),1)
-*     exbo=abo(j(2))-stlp(ia(j(2),1))
-      exbo=abo(j(2))-valf(ity2)
-*     if (exbo.gt.zero) exbo=zero
-*     expov=exp(vka8(ity)*exbo)
-*     expov2=exp(-vpar(13)*exbo)
-*     htov1=2.0+expov2
-*     htov2=1.0+expov+expov2
-*     evboadj=htov1/htov2
-      evboadj=1.0
-      expun=exp(-vkac(ity)*exbo)
-      expun2=exp(vpar(15)*exbo)
-      htun1=2.0+expun2
-      htun2=1.0+expun+expun2
-      evboadj2=vval4(ity2)-(vval4(ity2)-1.0)*htun1/htun2
-********************************************************************** 
-*                                                                    *
-*     Calculate number of lone pairs                                 *
-*                                                                    *
-********************************************************************** 
-      dsbo2dvlp=(1.0-vmbo)
-      vlpadj=zero
-      exlp1=abo(j(2))-stlp(ia(j(2),1))
-      exlp2=2.0*int(exlp1/2.0)
-      exlp=exlp1-exlp2
-      if (exlp.lt.zero) then
-*     expvlp=exp(-vpar(16)*(2.0+exlp)*(2.0+exlp))
-*     vlpadj=expvlp-int(exlp1/2.0)
-*     dsbo2dvlp=(1.0-vmbo)*(1.0-vpar(34)*2.0*
-*     $(2.0+exlp)*vpar(16)*expvlp)
-      vlpadj=vlp(j(2))
-      dsbo2dvlp=(1.0-vmbo)*(1.0+vpar(34)*dvlpdsbo(j(2)))
-      end if
-
-      sbo2=sbo2+(1.0-vmbo)*(-exbo-vpar(34)*vlpadj)
-      dsbo2dvmbo=exbo+vpar(34)*vlpadj
-
-      sbo2h=sbo2
-      powv=vpar(17)
-      if (sbo2.le.0.0) sbo2h=0.0
-      if (sbo2.gt.0.0.and.sbo2.le.1.0) sbo2h=sbo2**powv
-      if (sbo2.gt.1.0.and.sbo2.lt.2.0) sbo2h=2.0-(2.0-sbo2)**powv
-      if (sbo2.gt.2.0) sbo2h=2.0
-      thba=th0(ity)
-      expsbo=exp(-vpar(18)*(2.0-sbo2h))
-      thetao=180.0-thba*(1.0-expsbo)
-
-      thetao=thetao*dgrrdn
-      thdif=(thetao-hl)
-      thdi2=thdif*thdif
-      dthsbo=dgrrdn*thba*vpar(18)*expsbo
-      if (sbo2.lt.0.0) dthsbo=zero
-      if (sbo2.gt.0.0.and.sbo2.le.1.0) 
-     $dthsbo=powv*(sbo2**(powv-1.0))*dgrrdn*thba*vpar(18)*expsbo
-      if (sbo2.gt.1.0.and.sbo2.lt.2.0) 
-     $dthsbo=powv*((2.0-sbo2)**(powv-1.0))*dgrrdn*thba*vpar(18)*expsbo
-      if (sbo2.gt.2.0) dthsbo=zero
-
-      exphu=vka(ity)*exp(-vka3(ity)*thdi2)
-      exphu2=vka(ity)-exphu
-      if (vka(ity).lt.zero) exphu2=exphu2-vka(ity)             !To avoid linear Me-H-Me angles (6/6/06)
-      boap=boa**vval2(ity)
-      boap2=boa**(vval2(ity)-1.0)
-      bobp=bob**vval2(ity)
-      bobp2=bob**(vval2(ity)-1.0)
-      exa=exp(-vval1(ity2)*boap)
-      exb=exp(-vval1(ity2)*bobp)
-      dexadboa=vval2(ity)*vval1(ity2)*exa*boap2
-      dexbdbob=vval2(ity)*vval1(ity2)*exb*bobp2
-      exa2=(1.0-exa)
-      exb2=(1.0-exb)
-
-      evh=evboadj2*evboadj*exa2*exb2*exphu2
-      devdlb=evboadj2*evboadj*dexbdbob*exa2*exphu2
-      devdla=evboadj2*evboadj*dexadboa*exb2*exphu2
-      devdsbo=2.0*evboadj2*evboadj*dthsbo*exa2*exb2*
-     $vka3(ity)*thdif*exphu
-      devdh=-2.0*evboadj2*evboadj*exa2*exb2*vka3(ity)*thdif*exphu
-
-      devdsbo2=
-     $evboadj*exa2*exb2*exphu2*(vval4(ity2)-1.0)*(-vpar(15)*expun2/htun2
-     $+htun1*(vpar(15)*expun2-vkac(ity)*expun)/(htun2*htun2))
-
-*     devdsbo2=-evboadj2*exa2*exb2*exphu2*(vpar(13)*expov2/htov2+
-*    $htov1*(vka8(ity)*expov-vpar(13)*expov2)/(htov2*htov2))+
-*    $evboadj*exa2*exb2*exphu2*(vpar(14)-1.0)*(-vpar(15)*expun2/htun2
-*    $+htun1*(vpar(15)*expun2-vkac(ity)*expun)/(htun2*htun2))
-
-      if (j(2) .le. na_local) then
-         ev=ev+evh
-         estrain(j(2))=estrain(j(2))+evh         !central atom energy
-      endif
-
-*     write (64,'(4i8,18f8.2)')mdstep,j(1),j(2),j(3),sbo2,sbo2h,
-*    $thetao*rdndgr,hl*rdndgr,bo(la),bo(lb),bopi(la),
-*    $vlp(j(2)),exbo,vlpadj,vmbo,evh,ev,vka(ity)
-********************************************************************** 
-*                                                                    *
-*     Calculate penalty for two double bonds in valency angle        *
-*                                                                    *
-********************************************************************** 
-      exbo=abo(j(2))-aval(ia(j(2),1))
-      expov=exp(vpar(22)*exbo)
-      expov2=exp(-vpar(21)*exbo)
-      htov1=2.0+expov2
-      htov2=1.0+expov+expov2
-      ecsboadj=htov1/htov2
-      exphu1=exp(-vpar(20)*(boa-2.0)*(boa-2.0))
-      exphu2=exp(-vpar(20)*(bob-2.0)*(bob-2.0))
-
-      epenh=vkap(ity)*ecsboadj*exphu1*exphu2
-      estrain(j(2))=estrain(j(2))+epenh
-      epen=epen+epenh
-      decoadboa=-2.0*vpar(20)*epenh*(boa-2.0)
-      decoadbob=-2.0*vpar(20)*epenh*(bob-2.0)
-
-      decdsbo2=-vkap(ity)*exphu1*exphu2*(vpar(21)*expov2/htov2+htov1*
-     $(vpar(22)*expov-vpar(21)*expov2)/(htov2*htov2))
-**********************************************************************
-*                                                                    *
-*     Calculate valency angle conjugation energy                     *
-*                                                                    *
-**********************************************************************
-      unda=abo(j(1))-boa
-*     ovb=abo(j(2))-valf(ia(j(2),1))
-      ovb=abo(j(2))-vval3(ia(j(2),1))    !Modification for Ru  7/6/2004
-
-      undc=abo(j(3))-bob
-      ba=(boa-1.50)*(boa-1.50)
-      bb=(bob-1.50)*(bob-1.50)
-      exphua=exp(-vpar(31)*ba)
-      exphub=exp(-vpar(31)*bb)
-      exphuua=exp(-vpar(39)*unda*unda)
-      exphuob=exp(vpar(3)*ovb)
-      exphuuc=exp(-vpar(39)*undc*undc)
-      hulpob=1.0/(1.0+exphuob)
-      ecoah=vka8(ity)*exphua*exphub*exphuua*exphuuc*hulpob
-      decodbola=-2.0*vka8(ity)*(boa-1.50)*vpar(31)*exphua*exphub
-     $*exphuua*exphuuc*hulpob+vpar(39)*vka8(ity)*exphua*exphub*
-     $exphuua*exphuuc*hulpob*2.0*unda
-      decodbolb=-2.0*vka8(ity)*(bob-1.50)*vpar(31)*exphua*exphub
-     $*exphuua*exphuuc*hulpob+vpar(39)*vka8(ity)*exphua*exphub*
-     $exphuua*exphuuc*hulpob*2.0*undc
-      decodboua=-2.0*unda*vka8(ity)*vpar(39)*exphua*exphub
-     $*exphuua*exphuuc*hulpob
-      decodbouc=-2.0*undc*vka8(ity)*vpar(39)*exphua*exphub
-     $*exphuua*exphuuc*hulpob
-      decodboob=-vka8(ity)*exphua*exphub*exphuua*exphuuc*hulpob*
-     $hulpob*vpar(3)*exphuob
-*     decodboob=zero
-*     decodboua=zero
-*     decodbouc=zero
-
-      ecoa=ecoa+ecoah
-      estrain(j(2))=estrain(j(2))+ecoah !central atom energy
-
-********************************************************************** 
-*                                                                    *
-*     Calculate derivative valency energy to cartesian coordinates   *
-*                                                                    *
-********************************************************************** 
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do k1=1,3
-      do k2=1,3
-      ftmp = devdh*dhdc(i1,k1,k2)
-      d(k1,j(k2))=d(k1,j(k2))+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/3
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do k2=1,3
-                  ihu=j(k2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(la)
-      ihu=idbo(la,i2)
-      do k1=1,3
-      ftmp = (devdla+decoadboa+decodbola)*
-     $dbondc(la,k1,i2)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(la)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(la)
-                  ihu=idbo(la,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(lb)
-      ihu=idbo(lb,i2)
-      do k1=1,3
-      ftmp = (devdlb+decoadbob+decodbolb)*
-     $dbondc(lb,k1,i2)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(lb)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(lb)
-                  ihu=idbo(lb,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      do i2=1,nbocen
-      j5=ia(j(2),2+i2)
-      ibv=nubon2(j(2),i2)
-      if (bo(ibv).gt.0.0) then
-      dvmbodbo=-vmbo*8.0*bo(ibv)**7
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ibv)
-      ihu=idbo(ibv,i3)
-      do k1=1,3
-      ftmp = (-dsbo2dvlp*devdsbo+devdsbo2+decdsbo2
-     $+dvmbodbo*dsbo2dvmbo*devdsbo)*
-     $dbondc(ibv,k1,i3)+devdsbo*(dbopindc(ibv,k1,i3)+
-     $dbopi2ndc(ibv,k1,i3))
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ibv)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ibv)
-                  ihu=idbo(ibv,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
- 
-      do i2=1,ia(j(1),2)
-      j5=ia(j(1),2+i2)
-      ibv=nubon2(j(1),i2)
-      if (bo(ibv).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ibv)
-      ihu=idbo(ibv,i3)
-      do k1=1,3
-      ftmp = decodboua*dbondc(ibv,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ibv)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ibv)
-                  ihu=idbo(ibv,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
- 
-      do i2=1,ia(j(2),2)
-      j5=ia(j(2),2+i2)
-      ibv=nubon2(j(2),i2)
-      if (bo(ibv).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ibv)
-      ihu=idbo(ibv,i3)
-      do k1=1,3
-      ftmp = decodboob*dbondc(ibv,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ibv)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ibv)
-                  ihu=idbo(ibv,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
-
-      do i2=1,ia(j(3),2)
-      j5=ia(j(3),2+i2)
-      ibv=nubon2(j(3),i2)
-      if (bo(ibv).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ibv)
-      ihu=idbo(ibv,i3)
-      do k1=1,3
-      ftmp = decodbouc*dbondc(ibv,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ibv)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ibv)
-                  ihu=idbo(ibv,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
-
-      endif
-
-   10 continue
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine hbond
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkbo.blk"
-#include "cbkconst.blk"
-#include "cbkc.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cbkidbo.blk"
-#include "cbksrthb.blk"
-#include "control.blk"
-#include "cbkhbond.blk"
-#include "small.blk"
-      dimension drda(3),j(3),dvdc(3,3),dargdc(3,3)
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate hydrogen bond energies and first derivatives         *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In hbond'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      ehb=zero
-      do 10 i1=1,nhb
-      ityhb=ihb(i1,1)
-      j(1)=ihb(i1,2)
-      j(2)=ihb(i1,3)
-      j(3)=ihb(i1,4)
-      la=ihb(i1,5)
-      boa=bo(la)
-      call dista2(j(2),j(3),rda,dxm,dym,dzm)
-      drda(1)=dxm/rda
-      drda(2)=dym/rda
-      drda(3)=dzm/rda
-      call calvalhb(j(1),j(2),j(3),ix,iy,iz,arg,hhb(i1),dvdc,dargdc)
-      rhu1=rhb(ityhb)/rda
-      rhu2=rda/rhb(ityhb)
-      sinhu=sin(hhb(i1)/2.0)
-      sin2=sinhu*sinhu
-      exphu1=exp(-vhb1(ityhb)*boa)
-      exphu2=exp(-vhb2(ityhb)*(rhu1+rhu2-2.0))
-      if (lhbnew .eq. 0) then
-         ehbh=(1.0-exphu1)*dehb(ityhb)*exphu2*sin2*sin2*sin2*sin2
-      else
-         ehbh=(1.0-exphu1)*dehb(ityhb)*exphu2*sin2*sin2
-      endif
-      ehb=ehb+ehbh
-      estrain(j(2))=estrain(j(2))+ehbh !2nd atom energy
-
-********************************************************************** 
-*                                                                    *
-*     Calculate first derivatives                                    *
-*                                                                    *
-********************************************************************** 
-      if (lhbnew .eq. 0) then
-         dehbdbo=vhb1(ityhb)*exphu1*dehb(ityhb)*exphu2*sin2*sin2*
-     $        sin2*sin2
-         dehbdv=(1.0-exphu1)*dehb(ityhb)*exphu2*
-     $        4.0*sin2*sin2*sin2*sinhu*cos(hhb(i1)/2.0)
-         dehbdrda=(1.0-exphu1)*dehb(ityhb)*sin2*sin2*sin2*sin2*
-     $        vhb2(ityhb)*(rhb(ityhb)/(rda*rda)-1.0/rhb(ityhb))*exphu2
-      else
-         dehbdbo=vhb1(ityhb)*exphu1*dehb(ityhb)*exphu2*sin2*sin2
-         dehbdv=(1.0-exphu1)*dehb(ityhb)*exphu2*
-     $        2.0*sin2*sinhu*cos(hhb(i1)/2.0)
-         dehbdrda=(1.0-exphu1)*dehb(ityhb)*sin2*sin2*
-     $        vhb2(ityhb)*(rhb(ityhb)/(rda*rda)-1.0/rhb(ityhb))*exphu2
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do k1=1,3
-      ftmp = dehbdrda*drda(k1)
-      d(k1,j(2))=d(k1,j(2))+ftmp
-      d(k1,j(3))=d(k1,j(3))-ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+
-     $        ftmp*c(j(2),k1p)-ftmp*c(j(3),k1p)
-      end do
-      endif
-
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/2
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               ihu = j(2)
-               atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               ihu = j(3)
-               atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do k1=1,3
-      do k2=1,3
-      ftmp = dehbdv*dvdc(k1,k2)
-      d(k1,j(k2))=d(k1,j(k2))+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/3
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do k2=1,3
-                  ihu=j(k2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(la)
-      ihu=idbo(la,i2)
-      do k1=1,3
-      ftmp = dehbdbo*dbondc(la,k1,i2)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(la)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(la)
-                  ihu=idbo(la,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-   10 continue
-      return
-      end 
-
-********************************************************************** 
-********************************************************************** 
-
-      subroutine torang
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkabo.blk"
-#include "cbkbo.blk"
-#include "cbkbopi.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdbopindc.blk"
-#include "cbkdcell.blk"
-#include "cbkdhdc.blk"
-#include "cbkdrdc.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkfftorang.blk"
-#include "cbkh.blk"
-#include "cbkia.blk"
-#include "cbkidbo.blk"
-#include "cbkinit.blk"
-#include "cbknubon2.blk"
-#include "cbkrbo.blk"
-#include "cbktorang.blk"
-#include "cbktorsion.blk"
-#include "cbktregime.blk"
-#include "cbkvalence.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-
-      DIMENSION  A(3),DRDA(3),DADC(4),DRADC(3,4),DRBDC(3,4),
-     $DRCDC(3,4),DHDDC(3,4),DHEDC(3,4),DRVDC(3,4),DTDC(3,4),
-     $DNDC(3,4)
-      dimension j(4),dh1rdc(3,3),dh2rdc(3,3),dargdc(3,3)
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate torsion angle energies and first derivatives         *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In torang'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      do k1=1,3
-      do k2=1,4
-      dhddc(k1,k2)=0.0
-      dhedc(k1,k2)=0.0
-      dradc(k1,k2)=0.0
-      drbdc(k1,k2)=0.0
-      drcdc(k1,k2)=0.0
-      end do
-      end do
-      et=0.0
-      eth12=0.0
-      eco=0.0
-      dadc(1)=1.0
-      dadc(2)=0.0
-      dadc(3)=0.0
-      dadc(4)=-1.0
-      if (ntor.eq.0) return
-
-      do 10 i1=1,ntor
-      j(1)=it(i1,2)
-      j(2)=it(i1,3)
-      j(3)=it(i1,4)
-      j(4)=it(i1,5)
-
-      ity=it(i1,1)  
-      la=it(i1,6)
-      lb=it(i1,7)
-      lc=it(i1,8)
-      call calvalres(j(1),j(2),j(3),arg1,ht1,dh1rdc,dargdc)
-      call calvalres(j(2),j(3),j(4),arg2,ht2,dh2rdc,dargdc)
-      boa=bo(la)-cutof2
-      bob=bo(lb)-cutof2
-      boc=bo(lc)-cutof2
-      if (boa.lt.zero.or.bob.lt.zero.or.boc.lt.zero) 
-     $goto 10
-      r42=0.0
-      ivl1=ibsym(la)
-      ivl2=ibsym(lb)
-      ivl3=ibsym(lc)
-      isign1=1
-      isign2=1
-      isign3=1
-      rla=rbo(la)
-      rlb=rbo(lb)
- 
-      call dista2(j(1),j(4),r4,a(1),a(2),a(3))
-********************************************************************** 
-*                                                                    *
-*     Determine torsion angle                                        *
-*                                                                    *
-********************************************************************** 
-      d142=r4*r4
-      rla=rbo(la)
-      rlb=rbo(lb)
-      rlc=rbo(lc)
-      coshd=cos(ht1)
-      coshe=cos(ht2)
-      sinhd=sin(ht1)
-      sinhe=sin(ht2)
-      poem=2.0*rla*rlc*sinhd*sinhe
-      poem2=poem*poem
-      tel=rla*rla+rlb*rlb+rlc*rlc-d142-2.0*(rla*rlb*coshd-rla*rlc*
-     $coshd*coshe+rlb*rlc*coshe)
-      if (poem.lt.1e-20) poem=1e-20
-      arg=tel/poem
-      if (arg.gt.1.0) arg=1.0
-      if (arg.lt.-1.0) arg=-1.0
-      arg2=arg*arg
-      thg(i1)=acos(arg)*rdndgr
-      k1=j(1)
-      k2=j(2)
-      k3=j(3)
-      k4=j(4)
-      call dista2(k3,k2,dis,x3,y3,z3)
-      y32z32=y3*y3+z3*z3
-      wort1=sqrt(y32z32)+1e-6
-      wort2=sqrt(y32z32+x3*x3)+1e-6
-*     if (wort1.lt.1e-6) wort1=1e-6
-*     if (wort2.lt.1e-6) wort2=1e-6
-      sinalf=y3/wort1
-      cosalf=z3/wort1
-      sinbet=x3/wort2
-      cosbet=wort1/wort2
-      call dista2(k1,k2,dis,x1,y1,z1)
-      x1=x1*cosbet-y1*sinalf*sinbet-z1*cosalf*sinbet
-      y1=y1*cosalf-z1*sinalf
-      wort3=sqrt(x1*x1+y1*y1)+1e-6
-*     if (wort3.lt.1e-6) wort3=1e-6
-      singam=y1/wort3
-      cosgam=x1/wort3
-      call dista2(k4,k2,dis,x4,y4,z4)
-      x4=x4*cosbet-y4*sinalf*sinbet-z4*cosalf*sinbet
-      y4=y4*cosalf-z4*sinalf
-      y4=x4*singam-y4*cosgam
-      if (y4.gt.0.0) thg(i1)=-thg(i1)
-      if (thg(i1).lt.-179.999999d0) thg(i1)=-179.999999d0
-      if (thg(i1).gt.179.999999d0) thg(i1)=179.999999d0
-      th2=thg(i1)*dgrrdn
-********************************************************************** 
-*                                                                    *
-*     Calculate torsion angle energy                                 *
-*                                                                    *
-********************************************************************** 
-      exbo1=abo(j(2))-valf(ia(j(2),1))
-      exbo2=abo(j(3))-valf(ia(j(3),1))
-      htovt=exbo1+exbo2
-      expov=exp(vpar(26)*htovt)
-      expov2=exp(-vpar(25)*(htovt))
-      htov1=2.0+expov2
-      htov2=1.0+expov+expov2
-      etboadj=htov1/htov2
-
-      btb2=bopi(lb)-1.0+etboadj
-      bo2t=1.0-btb2
-      bo2p=bo2t*bo2t
-      bocor2=exp(v4(ity)*bo2p)
-
-      hsin=sinhd*sinhe
-      ethhulp=0.50*v1(ity)*(1.0+arg)+v2(ity)*bocor2*(1.0-arg2)+
-     $v3(ity)*(0.50+2.0*arg2*arg-1.50*arg)
-
-      exphua=exp(-vpar(24)*boa)
-      exphub=exp(-vpar(24)*bob)
-      exphuc=exp(-vpar(24)*boc)
-      bocor4=(1.0-exphua)*(1.0-exphub)*(1.0-exphuc)
-      eth=hsin*ethhulp*bocor4
-
-      detdar=hsin*bocor4*(0.50*v1(ity)-2.0*v2(ity)*bocor2*arg+
-     $v3(ity)*(6.0*arg2-1.5d0))
-      detdhd=coshd*sinhe*bocor4*ethhulp
-      detdhe=sinhd*coshe*bocor4*ethhulp
-
-      detdboa=vpar(24)*exphua*(1.0-exphub)*(1.0-exphuc)*ethhulp*hsin
-      detdbopib=-bocor4*2.0*v4(ity)*v2(ity)*
-     $bo2t*bocor2*(1.0-arg2)*hsin
-      detdbob=vpar(24)*exphub*(1.0-exphua)*
-     $(1.0-exphuc)*ethhulp*hsin
-      detdboc=vpar(24)*exphuc*(1.0-exphua)*
-     $(1.0-exphub)*ethhulp*hsin
-
-      detdsbo1=-(detdbopib)*
-     $(vpar(25)*expov2/htov2+htov1*
-     $(vpar(26)*expov-vpar(25)*expov2)/(htov2*htov2))
-
-      et=et+eth
-      estrain(j(2))=estrain(j(2))+0.50*eth !2nd atom energy
-      estrain(j(3))=estrain(j(3))+0.50*eth !3rd atom energy
-
-********************************************************************** 
-*                                                                    *
-*     Calculate conjugation energy                                   *
-*                                                                    *
-********************************************************************** 
-      ba=(boa-1.50)*(boa-1.50)
-      bb=(bob-1.50)*(bob-1.50)
-      bc=(boc-1.50)*(boc-1.50)
-      exphua1=exp(-vpar(28)*ba)
-      exphub1=exp(-vpar(28)*bb)
-      exphuc1=exp(-vpar(28)*bc)
-      sbo=exphua1*exphub1*exphuc1
-      dbohua=-2.0*(boa-1.50)*vpar(28)*exphua1*exphub1*exphuc1
-      dbohub=-2.0*(bob-1.50)*vpar(28)*exphua1*exphub1*exphuc1
-      dbohuc=-2.0*(boc-1.50)*vpar(28)*exphua1*exphub1*exphuc1
-      arghu0=(arg2-1.0)*sinhd*sinhe
-      ehulp=vconj(ity)*(arghu0+1.0)
-      ecoh=ehulp*sbo
-      decodar=sbo*vconj(ity)*2.0*arg*sinhd*sinhe
-      decodbola=dbohua*ehulp
-      decodbolb=dbohub*ehulp
-      decodbolc=dbohuc*ehulp
-      decodhd=coshd*sinhe*vconj(ity)*sbo*(arg2-1.0)
-      decodhe=coshe*sinhd*vconj(ity)*sbo*(arg2-1.0)
-
-      eco=eco+ecoh
-      estrain(j(2))=estrain(j(2))+0.50*ecoh !2nd atom energy
-      estrain(j(3))=estrain(j(3))+0.50*ecoh !3rd atom energy
-
-    1 continue
-********************************************************************** 
-*                                                                    *
-*     Calculate derivative torsion angle and conjugation energy      *
-*     to cartesian coordinates                                       *
-*                                                                    *
-********************************************************************** 
-      SINTH=SIN(THG(i1)*DGRRDN)
-      IF (SINTH.GE.0.0.AND.SINTH.LT.1.0D-10) SINTH=1.0D-10
-      IF (SINTH.LT.0.0.AND.SINTH.GT.-1.0D-10) SINTH=-1.0D-10
-      IF (j(1).EQ.IB(LA,2)) THEN
-      DO  K1=1,3
-      DRADC(K1,1)=DRDC(LA,K1,1)
-      DRADC(K1,2)=DRDC(LA,K1,2)
-      end do
-      ELSE
-      DO  K1=1,3
-      DRADC(K1,1)=DRDC(LA,K1,2)
-      DRADC(K1,2)=DRDC(LA,K1,1)
-      end do
-      ENDIF
-      IF (j(2).EQ.IB(LB,2)) THEN
-      DO  K1=1,3
-      DRBDC(K1,2)=DRDC(LB,K1,1)
-      DRBDC(K1,3)=DRDC(LB,K1,2)
-      end do
-      ELSE
-      DO K1=1,3
-      DRBDC(K1,2)=DRDC(LB,K1,2)
-      DRBDC(K1,3)=DRDC(LB,K1,1)
-      end do
-      ENDIF
-      IF (j(3).EQ.IB(LC,2)) THEN
-      DO K1=1,3
-      DRCDC(K1,3)=DRDC(LC,K1,1)
-      DRCDC(K1,4)=DRDC(LC,K1,2)
-      end do
-      ELSE
-      DO K1=1,3
-      DRCDC(K1,3)=DRDC(LC,K1,2)
-      DRCDC(K1,4)=DRDC(LC,K1,1)
-      end do
-      ENDIF
-
-      do k1=1,3
-      dhddc(1,k1)=dh1rdc(1,k1)
-      dhddc(2,k1)=dh1rdc(2,k1)
-      dhddc(3,k1)=dh1rdc(3,k1)
-      dhedc(1,k1+1)=dh2rdc(1,k1)
-      dhedc(2,k1+1)=dh2rdc(2,k1)
-      dhedc(3,k1+1)=dh2rdc(3,k1)
-      end do
-
-********************************************************************** 
-*     write (64,*)j(1),j(2),j(3),j(4)
-*     do k1=1,3
-*     write (64,'(10f12.4)')(dh1rdc(k1,k2),k2=1,3),
-*    $(dhdc(ld,k1,k2),k2=1,3),(dhddc(k1,k2),k2=1,4)
-*     write (64,'(10f12.4)')(dh2rdc(k1,k2),k2=1,3),
-*    $(dhdc(le,k1,k2),k2=1,3),(dhedc(k1,k2),k2=1,4)
-*     end do
-*     write (64,*)
-********************************************************************** 
-      HTRA=RLA+COSHD*(RLC*COSHE-RLB)
-      HTRB=RLB-RLA*COSHD-RLC*COSHE
-      HTRC=RLC+COSHE*(RLA*COSHD-RLB)
-      HTHD=RLA*SINHD*(RLB-RLC*COSHE)
-      HTHE=RLC*SINHE*(RLB-RLA*COSHD)
-      HNRA=RLC*SINHD*SINHE
-      HNRC=RLA*SINHD*SINHE
-      HNHD=RLA*RLC*COSHD*SINHE
-      HNHE=RLA*RLC*SINHD*COSHE
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      DO  K1=1,3
-      DRDA(K1)=A(K1)/R4
-      DO  K2=1,4
-      DRVDC(K1,K2)=DRDA(K1)*DADC(K2)
-      DTDC(K1,K2)=2.0*(DRADC(K1,K2)*HTRA+DRBDC(K1,K2)*HTRB+DRCDC(K1,K2
-     $)*HTRC-DRVDC(K1,K2)*R4+DHDDC(K1,K2)*HTHD+DHEDC(K1,K2)*HTHE)
-      DNDC(K1,K2)=2.0*(DRADC(K1,K2)*HNRA+DRCDC(K1,K2)*HNRC+DHDDC(K1,K2
-     $)*HNHD+DHEDC(K1,K2)*HNHE)
-      DARGTDC(i1,K1,K2)=(DTDC(K1,K2)-ARG*DNDC(K1,K2))/POEM
- 
-      ftmp = DARGTDC(i1,K1,K2)*detdar+
-     $dargtdc(i1,k1,k2)*decodar+(detdhd+decodhd)*dhddc(k1,k2)+
-     $(detdhe+decodhe)*dhedc(k1,k2)
-      D(K1,J(K2))=D(K1,J(K2))+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/4
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do k2=1,4
-                  ihu=j(k2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(la)
-      ihu=idbo(la,i2)
-      do k1=1,3
-      ftmp = dbondc(la,k1,i2)*(detdboa+decodbola)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(la)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(la)
-                  ihu=idbo(la,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(lb)
-      ihu=idbo(lb,i2)
-      do k1=1,3
-         ftmp = dbondc(lb,k1,i2)*(detdbob+decodbolb)
-     $   +dbopindc(lb,k1,i2)*detdbopib
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(lb)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(lb)
-                  ihu=idbo(lb,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i2=1,idbo1(lc)
-      ihu=idbo(lc,i2)
-      do k1=1,3
-      ftmp = dbondc(lc,k1,i2)*(detdboc+decodbolc)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(lc)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i2=1,idbo1(lc)
-                  ihu=idbo(lc,i2)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      do i2=1,ia(j(2),2)
-      iob=ia(j(2),2+i2)
-      ncubo=nubon2(j(2),i2)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i3)
-      do k1=1,3
-      ftmp = detdsbo1*dbondc(ncubo,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
-
-      do i2=1,ia(j(3),2)
-      iob=ia(j(3),2+i2)
-      ncubo=nubon2(j(3),i2)
-      if (bo(ncubo).gt.0.0) then
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do i3=1,idbo1(ncubo)
-      ihu=idbo(ncubo,i3)
-      do k1=1,3
-      ftmp = detdsbo1*dbondc(ncubo,k1,i3)
-      d(k1,ihu)=d(k1,ihu)+ftmp
-
-      if (Lvirial.eq.1) then
-      do k1p=1,3
-      virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p)
-      end do
-      endif
-
-      end do
-      end do
-
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/idbo1(ncubo)
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               do i3=1,idbo1(ncubo)
-                  ihu=idbo(ncubo,i3)
-                  atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               end do
-            end do
-         endif
-
-      endif
-
-      endif
-      end do
-
-   10 continue 
-
-      return
-      end 
-********************************************************************** 
-********************************************************************** 
-
-      subroutine nonbon
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkch.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cbkff.blk"
-#include "cbkia.blk"
-#include "cbknonbon.blk"
-#include "cbkpairs.blk"
-#include "cbknvlown.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-
-      dimension a(3),da(6)
-      dimension virial_tmp(3,3),virialsym(6)
-********************************************************************** 
-*                                                                    *
-*     Calculate vdWaals and Coulomb energies and derivatives         *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In nonbon'
-c$$$      call timer(65)
-c$$$      end if
-
-      ew=0.0
-      ep=0.0
-
-      c1c=332.0638
-      third=one/three
-      fothird=4.0/3.0
-      twothird=2.0/3.0
-      h15=(vpar(29)-1.0)/vpar(29)
-
-      nptmp=0
-      nstmp=0
-      do 10 ivl=1,nvpair-nvlself
-c Use precomputed midpoint criterion to decide if interaction is owned.
-      if (nvlown(ivl).eq.1) then
-
-      i1=nvl1(ivl)
-      i2=nvl2(ivl)
-
-      call dista2(i1,i2,rr,a(1),a(2),a(3))
-      if (rr.gt.swb.or.rr.lt.0.001) goto 10
-
-      ity1=ia(i1,1)
-      ity2=ia(i2,1)
-      imol1=iag(i1,3+mbond)
-      imol2=iag(i2,3+mbond)
-      rr2=rr*rr
-
-      sw=1.0
-      sw1=0.0
-      call taper(rr,rr2)
-**********************************************************************
-*                                                                    *
-*     Calculate vdWaals energy                                       *
-*                                                                    *
-**********************************************************************
-      p1=p1co(ity1,ity2)
-      p2=p2co(ity1,ity2)
-      p3=p3co(ity1,ity2)
-      hulpw=(rr**vpar(29)+gamwco(ity1,ity2))
-      rrw=hulpw**(1.0/vpar(29))
-      h1=exp(p3*(1.0-rrw/p1))
-      h2=exp(0.50*p3*(1.0-rrw/p1))
-
-      ewh=p2*(h1-2.0*h2)
-      rrhuw=rr**(vpar(29)-1.0)
-      dewdr=(p2*p3/p1)*(h2-h1)*rrhuw*(hulpw**(-h15))
-
-**********************************************************************
-*                                                                    *
-*     Calculate Coulomb energy                                       *
-*                                                                    *
-**********************************************************************
-      q1q2=ch(i1)*ch(i2)
-      hulp1=(rr2*rr+gamcco(ity1,ity2))
-      eph=c1c*q1q2/(hulp1**third)
-      depdr=-c1c*q1q2*rr2/(hulp1**fothird)
-**********************************************************************
-*                                                                    *
-*     Taper correction                                               *
-*                                                                    *
-**********************************************************************
-      ephtap=eph*sw
-      depdrtap=depdr*sw+eph*sw1
-      ewhtap=ewh*sw
-      dewdrtap=dewdr*sw+ewh*sw1
-
-*     write (64,*)i1,i2,p1,p2,p3,gamwco(ity1,ity2),vpar(29),ewh,ew
-      ew=ew+ewhtap
-      ep=ep+ephtap
-      estrain(i1)=estrain(i1)+0.50*(ewhtap+ephtap) !1st atom energy
-      estrain(i2)=estrain(i2)+0.50*(ewhtap+ephtap) !2nd atom energy
-
-**********************************************************************
-*                                                                    *
-*     Calculate derivatives vdWaals energy to cartesian              *
-*     coordinates                                                    *
-*                                                                    *
-**********************************************************************
-
-      if (Lvirial.eq.1) then
-         do k1=1,3
-         do k2=1,3
-            virial_tmp(k1,k2) = 0.0
-         end do
-         end do
-      endif
-
-      do k4=1,3
-         ftmp = (dewdrtap+depdrtap)*(a(k4)/rr)
-         d(k4,i1)=d(k4,i1)+ftmp
-         d(k4,i2)=d(k4,i2)-ftmp
-         if (Lvirial.eq.1) then
-            do k1p=1,3
-               virial_tmp(k4,k1p)=virial_tmp(k4,k1p)+
-     $              ftmp*c(i1,k1p)-ftmp*c(i2,k1p)
-            end do
-         endif
-      end do
-
-      if (Lvirial.eq.1) then
-         virialsym(1) = virial_tmp(1,1)
-         virialsym(2) = virial_tmp(2,2)
-         virialsym(3) = virial_tmp(3,3)
-         virialsym(4) = virial_tmp(1,2)
-         virialsym(5) = virial_tmp(1,3)
-         virialsym(6) = virial_tmp(2,3)
-         do k1 = 1,6
-            virial(k1) = virial(k1) + virialsym(k1)
-         end do
-
-         if (Latomvirial.eq.1) then
-            frac = 1.0d0/2
-            do k1 = 1,6
-               vtmp = virialsym(k1)*frac
-               ihu=i1
-               atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-               ihu=i2
-               atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp
-            end do
-         endif
-
-      endif
-
-      endif
-
-   10 continue
-
-      return
-      end
-
-********************************************************************** 
-**********************************************************************
- 
-      subroutine efield
- 
-**********************************************************************
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkch.blk"
-#include "cbkcha.blk"
-#include "cbkd.blk"
-#include "cbkefield.blk"
-#include "cbkenergies.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "small.blk"
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In efield'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-**********************************************************************
-*                                                                    *
-*     Electric field                                                 *
-*                                                                    *
-**********************************************************************
-      efi=0.0
-      efix=0.0
-      efiy=0.0
-      efiz=0.0
-      c1c=332.0638       !Coulomb energy conversion
-      c1=23.02           !conversion from kcal to eV
- 
-      if (ifieldx.eq.1) then
-      do i1=1,na
-      efih=vfieldx*c1*c1c*ch(i1)*c(i1,1)
-      efix=efix+efih
-      estrain(i1)=estrain(i1)+efih               !atom energy
-
-      defidc=c1*c1c*vfieldx*ch(i1)
-      d(1,i1)=d(1,i1)+defidc
-      end do
-      end if
- 
-      if (ifieldy.eq.1) then
-      do i1=1,na
-      efih=vfieldy*c1*c1c*ch(i1)*c(i1,2)
-      efiy=efiy+efih
-      estrain(i1)=estrain(i1)+efih               !atom energy
-
-      defidc=c1*c1c*vfieldy*ch(i1)
-      d(2,i1)=d(2,i1)+defidc
-      end do
-      end if
- 
-      if (ifieldz.eq.1) then
-      do i1=1,na
-      efih=vfieldz*c1*c1c*ch(i1)*c(i1,3)
-      efiz=efiz+efih
-      estrain(i1)=estrain(i1)+efih               !atom energy
-
-      defidc=c1*c1c*vfieldz*ch(i1)
-      d(3,i1)=d(3,i1)+defidc
-      end do
-      end if
- 
-      efi=efix+efiy+efiz
-      return
-      end
-**********************************************************************
-********************************************************************** 
-
-      subroutine restraint
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkatomcoord.blk"
-#include "cbkc.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkenergies.blk"
-#include "cbkrestr.blk"
-#include "cbktorang.blk"
-#include "cbktorsion.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "small.blk"
-#include "cbkinit.blk"
-      dimension drda(3),j(4),dhrdc(3,3),dargdc(3,3)
-********************************************************************** 
-*                                                                    *
-*     Calculate distance restraint energy                            *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In restraint'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      do i1=1,nrestra
-      ih1=irstra(i1,1)
-      ih2=irstra(i1,2)
-      if (itend(i1).eq.0.or.(mdstep.gt.itstart(i1).and.mdstep.lt.
-     $itend(i1))) then
-      call dista2(ih1,ih2,rr,dx,dy,dz)
-      diffr=rr-rrstra(i1)
-*     diffr=rrstra(i1)
-      exphu=exp(-vkrst2(i1)*(diffr*diffr))
-      erh=vkrstr(i1)*(1.0-exphu)
-      deresdr=2.0*vkrst2(i1)*diffr*vkrstr(i1)*exphu
-*     deresdr=-2.0*vkrst2(i1)*diffr*vkrstr(i1)*exphu
-      eres=eres+erh
-      drda(1)=dx/rr
-      drda(2)=dy/rr
-      drda(3)=dz/rr
-      do k1=1,3
-      d(k1,ih1)=d(k1,ih1)+deresdr*drda(k1)
-      d(k1,ih2)=d(k1,ih2)-deresdr*drda(k1)
-      end do
-      end if
-      end do
-      
-**********************************************************************
-*                                                                    *
-*     Calculate angle restraint energy                               *
-*                                                                    *
-**********************************************************************
-      do i1=1,nrestrav
-      j(1)=irstrav(i1,1)
-      j(2)=irstrav(i1,2)
-      j(3)=irstrav(i1,3)
-      ittr=0
-*     do i2=1,nval
-*     if (j(1).eq.iv(i2,2).and.j(2).eq.iv(i2,3).and.j(3).eq.iv(i2,4))
-*    $ittr=i2
-*     end do
-*     if (ittr.eq.0) stop 'Wrong valence angle restraint'
-      call calvalres(j(1),j(2),j(3),arg,hr,dhrdc,dargdc)
-      vaval=hr*rdndgr
-      diffv=-(vaval-vrstra(i1))*dgrrdn
-      exphu=exp(-vkr2v(i1)*(diffv*diffv))
-      erh=vkrv(i1)*(1.0-exphu)
-      deresdv=-2.0*vkr2v(i1)*diffv*vkrv(i1)*exphu
-      eres=eres+erh
-      do k1=1,3
-      do k2=1,3
-      d(k1,j(k2))=d(k1,j(k2))+deresdv*dhrdc(k1,k2)
-      end do
-      end do
-
-      end do
-
-********************************************************************** 
-*                                                                    *
-*     Calculate torsion restraint energy                             *
-*                                                                    *
-********************************************************************** 
-      do i1=1,nrestrat
-      j(1)=irstrat(i1,1)
-      j(2)=irstrat(i1,2)
-      j(3)=irstrat(i1,3)
-      j(4)=irstrat(i1,4)
-      ittr=0
-      do i2=1,ntor
-      if (j(1).eq.it(i2,2).and.j(2).eq.it(i2,3).and.j(3).eq.it(i2,4)
-     $.and.j(4).eq.it(i2,5)) ittr=i2
-      if (j(4).eq.it(i2,2).and.j(3).eq.it(i2,3).and.j(2).eq.it(i2,4)
-     $.and.j(1).eq.it(i2,5)) ittr=i2
-      end do
-      if (ittr.eq.0) then
-      write (*,*)'Wrong torsion restraint'
-      write (*,*)i1,j(1),j(2),j(3),j(4)
-      stop 'Wrong torsion restraint'
-      end if
-      vtor=thg(ittr)
-      difft=-(vtor-trstra(i1))*dgrrdn
-      exphu=exp(-vkr2t(i1)*(difft*difft))
-      erh=vkrt(i1)*(1.0-exphu)
-      deresdt=2.0*vkr2t(i1)*difft*vkrt(i1)*exphu
-      if (vtor.lt.zero) deresdt=-deresdt
-      eres=eres+erh
-      do k1=1,3
-      do k2=1,4
-      d(k1,j(k2))=d(k1,j(k2))+deresdt*dargtdc(ittr,k1,k2)
-      end do
-      end do
-
-      end do
-********************************************************************** 
-*                                                                    *
-*     Calculate mass centre restraint energy                         *
-*                                                                    *
-********************************************************************** 
-      do i1=1,nrestram
-      j1=irstram(i1,2)
-      j2=irstram(i1,3)
-      j3=irstram(i1,4)
-      j4=irstram(i1,5)
-      kdir=irstram(i1,1)
-      cmx1=0.0 
-      cmy1=0.0 
-      cmz1=0.0 
-      cmx2=0.0 
-      cmy2=0.0 
-      cmz2=0.0 
-      summas1=0.0
-      summas2=0.0
-      do i2=j1,j2
-      cmx1=cmx1+c(i2,1)*xmasat(i2)
-      cmy1=cmy1+c(i2,2)*xmasat(i2)
-      cmz1=cmz1+c(i2,3)*xmasat(i2)
-      summas1=summas1+xmasat(i2)
-      end do
-      cmx1=cmx1/summas1
-      cmy1=cmy1/summas1
-      cmz1=cmz1/summas1
-      if (mdstep.lt.2) then
-      rmstrax(i1)=cmx1
-      rmstray(i1)=cmy1
-      rmstraz(i1)=cmz1
-      end if
-      if (kdir.le.3) then
-      do i2=j3,j4
-      cmx2=cmx2+c(i2,1)*xmasat(i2)
-      cmy2=cmy2+c(i2,2)*xmasat(i2)
-      cmz2=cmz2+c(i2,3)*xmasat(i2)
-      summas2=summas2+xmasat(i2)
-      end do
-      cmx2=cmx2/summas2
-      cmy2=cmy2/summas2
-      cmz2=cmz2/summas2
-      end if
-      if (kdir.eq.1) dist=cmx1-cmx2
-      if (kdir.eq.2) dist=cmy1-cmy2
-      if (kdir.eq.3) dist=cmz1-cmz2
-      if (kdir.eq.4) then
-      distx=cmx1-rmstrax(i1)
-      disty=cmy1-rmstray(i1)
-      distz=cmz1-rmstraz(i1)
-      dist=sqrt(distx*distx+disty*disty+distz*distz)
-      end if
-      dismacen(i1)=dist
-      dist=dist-rmstra1(i1)
-      erh=rmstra2(i1)*dist*dist
-      deresdr=2.0*dist*rmstra2(i1)
-*     exphu=exp(-rmstra3(i1)*(dist*dist))
-*     erh=rmstra2(i1)*(1.0-exphu)
-*     deresdr=2.0*rmstra3(i1)*dist*rmstra2(i1)*exphu
-      eres=eres+erh
-      if (kdir.le.3) then
-      do i2=j1,j2
-      d(kdir,i2)=d(kdir,i2)+deresdr*xmasat(i2)/summas1
-      end do
-      do i2=j3,j4
-      d(kdir,i2)=d(kdir,i2)-deresdr*xmasat(i2)/summas2
-      end do
-      end if
-      if (kdir.eq.4.and.mdstep.gt.5) then
-      do i2=j1,j2
-      d(1,i2)=d(1,i2)+deresdr*(distx/dist)*(xmasat(i2)/summas1)
-      d(2,i2)=d(2,i2)+deresdr*(disty/dist)*(xmasat(i2)/summas1)
-      d(3,i2)=d(3,i2)+deresdr*(distz/dist)*(xmasat(i2)/summas1)
-      end do
-      end if
-      end do
-********************************************************************** 
-*                                                                    *
-*     Calculate morphing energy                                      *
-*                                                                    *
-********************************************************************** 
-      if (imorph.eq.1) then
-      distot=zero
-      do i1=1,na
-      dmx=c(i1,1)-cmo(i1,1)
-      dmy=c(i1,2)-cmo(i1,2)
-      dmz=c(i1,3)-cmo(i1,3)
-      dism=sqrt(dmx*dmx+dmy*dmy+dmz*dmz)
-      distot=distot+dism
-*     exphu=exp(-vmo2(i1)*(dism*dism))
-*     erh=vmo1(i1)*(1.0-exphu)
-      erh=vmo1(i1)*dism
-      eres=eres+erh
-*     deresddis=2.0*vmo2(i1)*dism*vmo1(i1)*exphu
-      deresddis=vmo1(i1)
-      drda1=dmx/dism
-      drda2=dmy/dism
-      drda3=dmz/dism
-      d(1,i1)=d(1,i1)+deresddis*drda1
-      d(2,i1)=d(2,i1)+deresddis*drda2
-      d(3,i1)=d(3,i1)+deresddis*drda3
-      end do
-  
-      end if
-      
-      
-      return
-      end
-********************************************************************** 
-******************************************************************** 
-
-      subroutine calvalres (ja1,ja2,ja3,arg,hr,dhrdc,dargdc)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-      dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3),
-     $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3),dhrdc(3,3)
-********************************************************************** 
-*                                                                    *
-*     Calculate valency angles and their derivatives to cartesian    *
-*     coordinates  for restraint calculations                        *
-*                                                                    *
-********************************************************************** 
-c$$$*     if (ndebug.eq.1) then
-c$$$C*     open (65,file='fort.65',status='unknown',access='append')
-c$$$*     write (65,*) 'In calvalres'
-c$$$*     call timer(65)
-c$$$*     close (65)
-c$$$*     end if
-
-      dadc(1)=-1.0
-      dadc(2)=1.0
-      dadc(3)=0.0
-      dbdc(1)=0.0
-      dbdc(2)=1.0
-      dbdc(3)=-1.0
-      do k1=1,3
-      do k2=1,3
-      dradc(k1,k2)=0.0
-      drbdc(k1,k2)=0.0
-      end do
-      end do
-**********************************************************************
-*                                                                    *
-*     Determine valency angle                                        *
-*                                                                    *
-**********************************************************************
-      call dista2(ja1,ja2,rla,dx1,dy1,dz1)
-      call dista2(ja2,ja3,rlb,dx2,dy2,dz2)
- 
-      a(1)=-dx1
-      a(2)=-dy1
-      a(3)=-dz1
-      b(1)=dx2
-      b(2)=dy2
-      b(3)=dz2
-      poem=rla*rlb
-      tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3)
-      arg=tel/poem
-      arg2=arg*arg
-      s1ma22=1.0-arg2
-      if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10
-      s1ma2=sqrt(s1ma22)
-      if (arg.gt.1.0) arg=1.0
-      if (arg.lt.-1.0) arg=-1.0
-      hr=acos(arg)
-**********************************************************************
-*                                                                    *
-*     Calculate derivative valency angle to cartesian coordinates    *
-*                                                                    *
-**********************************************************************
-      do k1=1,3
-      dradc(k1,1)=-a(k1)/rla
-      dradc(k1,2)=a(k1)/rla
-      end do
-
-      do k1=1,3
-      drbdc(k1,2)=b(k1)/rlb
-      drbdc(k1,3)=-b(k1)/rlb
-      end do
-
-      do k1=1,3
-      do k2=1,3
-      dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2)
-      dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2)
-      dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem
-      dhrdc(k1,k2)=-dargdc(k1,k2)/s1ma2
-      end do
-      end do
-      
-   10 continue
-
-      return
-      end
-********************************************************************** 
-******************************************************************** 
-
-      subroutine calvalhb (ja1,ja2,ja3,ix,iy,iz,arg,hr,dhrdc,dargdc)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-      dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3),
-     $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3),dhrdc(3,3)
-********************************************************************** 
-*                                                                    *
-*     Calculate valency angles and their derivatives to cartesian    *
-*     coordinates  for hydrogen bond calculations                    *
-*                                                                    *
-********************************************************************** 
-c$$$*     if (ndebug.eq.1) then
-c$$$*     open (65,file='fort.65',status='unknown',access='append')
-c$$$*     write (65,*) 'In calvalhb'
-c$$$*     call timer(65)
-c$$$*     close (65)
-c$$$*     end if
-
-      dadc(1)=-1.0
-      dadc(2)=1.0
-      dadc(3)=0.0
-      dbdc(1)=0.0
-      dbdc(2)=1.0
-      dbdc(3)=-1.0
-      do k1=1,3
-      do k2=1,3
-      dradc(k1,k2)=0.0
-      drbdc(k1,k2)=0.0
-      end do
-      end do
-**********************************************************************
-*                                                                    *
-*     Determine valency angle                                        *
-*                                                                    *
-**********************************************************************
-      call dista2(ja1,ja2,rla,dx1,dy1,dz1)
-      call dista2(ja2,ja3,rlb,dx2,dy2,dz2)
-
-      a(1)=-dx1
-      a(2)=-dy1
-      a(3)=-dz1
-      b(1)=dx2
-      b(2)=dy2
-      b(3)=dz2
-      poem=rla*rlb
-      tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3)
-      arg=tel/poem
-      arg2=arg*arg
-      s1ma22=1.0-arg2
-      if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10
-      s1ma2=sqrt(s1ma22)
-      if (arg.gt.1.0) arg=1.0
-      if (arg.lt.-1.0) arg=-1.0
-      hr=acos(arg)
-**********************************************************************
-*                                                                    *
-*     Calculate derivative valency angle to cartesian coordinates    *
-*                                                                    *
-**********************************************************************
-      do k1=1,3
-      dradc(k1,1)=-a(k1)/rla
-      dradc(k1,2)=a(k1)/rla
-      end do
-
-      do k1=1,3
-      drbdc(k1,2)=b(k1)/rlb
-      drbdc(k1,3)=-b(k1)/rlb
-      end do
-
-      do k1=1,3
-      do k2=1,3
-      dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2)
-      dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2)
-      dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem
-      dhrdc(k1,k2)=-dargdc(k1,k2)/s1ma2
-      end do
-      end do
-      
-   10 continue
-
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine caltor(ja1,ja2,ja3,ja4,ht)
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkenergies.blk"
-#include "cbktregime.blk"
-#include "control.blk"
-#include "cbkinit.blk"
-      DIMENSION  A(3),DRDA(3),DADC(4),DRADC(3,4),DRBDC(3,4),
-     $DRCDC(3,4),DHDDC(3,4),DHEDC(3,4),DRVDC(3,4),DTDC(3,4),
-     $DNDC(3,4)
-      dimension j(4),dvdc1(3,3),dargdc1(3,3),dvdc2(3,3),dargdc2(3,3)
-********************************************************************** 
-*                                                                    *
-*     Calculate torsion angle (for internal coordinates output)      *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In caltor'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      do k1=1,3
-      do k2=1,4
-      dhddc(k1,k2)=0.0
-      dhedc(k1,k2)=0.0
-      dradc(k1,k2)=0.0
-      drbdc(k1,k2)=0.0
-      drcdc(k1,k2)=0.0
-      end do
-      end do
-      et=0.0
-      eco=0.0
-      dadc(1)=1.0
-      dadc(2)=0.0
-      dadc(3)=0.0
-      dadc(4)=-1.0
-      call dista2(ja1,ja2,rla,dx1,dy1,dz1)
-      call dista2(ja2,ja3,rlb,dx2,dy2,dz2)
-      call dista2(ja3,ja4,rlc,dx2,dy2,dz2)
-      call dista2(ja1,ja4,r4,dx2,dy2,dz2)
-      call calvalres(ja1,ja2,ja3,arg1,h1,dvdc1,dargdc1)
-      call calvalres(ja2,ja3,ja4,arg2,h2,dvdc2,dargdc2)
-********************************************************************** 
-*                                                                    *
-*     Determine torsion angle                                        *
-*                                                                    *
-********************************************************************** 
-      d142=r4*r4
-      coshd=cos(h1)
-      coshe=cos(h2)
-      sinhd=sin(h1)
-      sinhe=sin(h2)
-      poem=2.0*rla*rlc*sinhd*sinhe
-      poem2=poem*poem
-      tel=rla*rla+rlb*rlb+rlc*rlc-d142-2.0*(rla*rlb*coshd-rla*rlc*
-     $coshd*coshe+rlb*rlc*coshe)
-      arg=tel/poem
-      if (arg.gt.1.0) arg=1.0
-      if (arg.lt.-1.0) arg=-1.0
-      arg2=arg*arg
-      ht=acos(arg)*rdndgr
-      k1=ja1
-      k2=ja2
-      k3=ja3
-      k4=ja4
-      call dista2(k3,k2,dis,x3,y3,z3)
-      y32z32=y3*y3+z3*z3
-      wort1=sqrt(y32z32)+1e-6
-      wort2=sqrt(y32z32+x3*x3)+1e-6
-      sinalf=y3/wort1
-      cosalf=z3/wort1
-      sinbet=x3/wort2
-      cosbet=wort1/wort2
-      call dista2(k1,k2,dis,x1,y1,z1)
-      x1=x1*cosbet-y1*sinalf*sinbet-z1*cosalf*sinbet
-      y1=y1*cosalf-z1*sinalf
-      wort3=sqrt(x1*x1+y1*y1)+1e-6
-      singam=y1/wort3
-      cosgam=x1/wort3
-      call dista2(k4,k2,dis,x4,y4,z4)
-      x4=x4*cosbet-y4*sinalf*sinbet-z4*cosalf*sinbet
-      y4=y4*cosalf-z4*sinalf
-      y4=x4*singam-y4*cosgam
-      if (y4.gt.0.0) ht=-ht
-      if (ht.lt.-179.999999d0) ht=-179.999999d0
-      if (ht.gt.179.999999d0) ht=179.999999d0
-
-      return
-      end 
-********************************************************************** 
diff --git a/lib/reax/reax_reac.F b/lib/reax/reax_reac.F
deleted file mode 100644
index 73c625d7f1..0000000000
--- a/lib/reax/reax_reac.F
+++ /dev/null
@@ -1,312 +0,0 @@
-**********************************************************************
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-********************************************************************** 
-********************************************************************** 
-*                                                                    *
-*     REAXFF Reactive force field program                            *
-*                                                                    *
-*     Developed and written by Adri van Duin, duin@wag.caltech.edu   *
-*                                                                    *
-*     Copyright (c) 2001-2010 California Institute of Technology     *
-*                                                                    *
-*     This is an open-source program. Feel free to modify its        *
-*     contents. Please keep me informed of any useful modification   *
-*     or addition that you made. Please do not distribute this       *
-*     program to others; if people are interested in obtaining       *
-*     a copy of this program let them contact me first.              *
-*                                                                    *
-********************************************************************** 
-********************************************************************** 
-
-      subroutine encalc
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkc.blk"
-#include "cbkcha.blk"
-#include "cbkconst.blk"
-#include "cbkd.blk"
-#include "cbkdcell.blk"
-#include "cbkenergies.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "small.blk"
-********************************************************************** 
-*                                                                    *
-*     Calculate energy and first derivatives                         *
-*                                                                    *
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In encalc'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-      estrc=0.0
-      do i1=1,na
-      do i2=1,3
-      d(i2,i1)=0.0
-      estrain(i1)=0.0
-      end do
-      end do
-      eb=zero
-      ea=zero
-      elp=zero
-      emol=zero
-      ev=zero
-      ehb=zero
-      ecoa=zero
-      epen=zero
-      et=zero
-      eco=zero
-      eres=zero
-      eradbo=zero
-      efi=zero
-
-      if(Lvirial.eq.1) then
-         do k1 = 1,6
-            virial(k1) = zero
-         end do
-      endif
-
-      if (Latomvirial.eq.1) then
-      do i1=1,na
-      do i2=1,6
-      atomvirial(i2,i1)=0.0
-      end do
-      end do
-      endif
-
-      call boncor
-      call lonpar
-      call covbon
-      call ovcor
-
-      call srtang   !Determine valency angles
-      call srttor   !Determine torsion angles
-*     call srtoop   !Determine out of plane angles
-      call srthb    !Determine hydrogen bonds
-  
-      call calval
-      call valang
-  
-*     call oopang
-
-      call torang
-      call hbond
-      !print *, 'called hbond'
-      !print *, nchaud
-
-      call nonbon
-      call efield
-
-      call restraint
-
-c
-c     Use this to print out fort.73-style energies
-c     It only works correctly in serial mode
-c
-c      write (6,'(i8,1x,14(f21.10,1x))')mdstep+nprevrun,eb,ea,elp,
-c     $emol,ev+epen,ecoa,ehb,et,eco,ew,ep,ech,efi
-
-      estrc=eb+ea+elp+ev+ecoa+emol+epen+et+ehb+eco+ew+ep+ncha2*ech+efi
-      if (estrc.gt.zero) return
-      if (estrc.le.zero) then
-      goto 10
-      else
-      write (*,*)mdstep
-      write (92,*)eb,ea,elp,ev,ecoa,emol,epen,eoop,et,eco,ew,
-     $ep,ech,eres,eradbo
-      stop 'Energy not a number'
-      end if
-
-   10 continue
-      return
-      end
-********************************************************************** 
-********************************************************************** 
-
-      subroutine reaxinit
-
-********************************************************************** 
-#include "cbka.blk"
-#include "cbkatomcoord.blk"
-#include "cbkc.blk"
-#include "cbkcha.blk"
-#include "cbkconst.blk"
-#include "cbkdcell.blk"
-#include "cbkdistan.blk"
-#include "cbkenergies.blk"
-#include "cbkia.blk"
-#include "cbkimove.blk"
-#include "cbkinit.blk"
-#include "cbktregime.blk"
-#include "cellcoord.blk"
-#include "control.blk"
-#include "opt.blk"
-#include "small.blk"
-********************************************************************** 
-c$$$      if (ndebug.eq.1) then
-c$$$C      open (65,file='fort.65',status='unknown',access='append')
-c$$$      write (65,*) 'In init'
-c$$$      call timer(65)
-c$$$      close (65)
-c$$$      end if
-********************************************************************** 
-*                                                                    *
-*     Initialize variables                                           *
-*                                                                    *
-********************************************************************** 
-      convmd=4.184*1.0d26
-      pi=3.14159265
-      avognr=6.0221367d23
-      rdndgr=180.0/pi
-      dgrrdn=1.0/rdndgr
-      rgasc=8.314510
-      caljou=4.184
-      xjouca=1.0/caljou
-      ech=zero
-      zero=0.0
-      one=1.0
-      two=2.0
-      three=3.0
-      half=one/two
-      nzero=0
-      none=1
-      ntwo=2
-      nthree=3
-      invt=0
-      ndata2=0
-      iheatf=0
-      nradcount=0
-      itemp=1
-      xinh=zero
-      ifieldx=0
-      ifieldy=0
-      ifieldz=0
-      mdstep=0
-      kx=0
-      ky=0
-      kz=0
-      nit=0
-      nbon=0
-      angle(1)=90.0
-      angle(2)=90.0
-      angle(3)=90.0
-      axiss(1)=zero
-      axiss(2)=zero
-      axiss(3)=zero
-      do i1=1,nat
-      id(i1,1)=0
-      id(i1,2)=0
-      id(i1,3)=0
-      end do
-      icgeo=0
-      sumhe=zero
-      ustime=zero
-      systime=zero
-      vpmax=zero
-      vpmin=zero
-      dseed=0
-      iagain=0
-      do i1=1,nat
-      do i2=1,mbond+3
-      ia(i1,i2)=0
-      iag(i1,i2)=0
-      end do
-      end do
-
-      ioldchg=0
-      na=0
-      nrestra=0
-      nrestrav=0
-      nrestrat=0
-      nrestram=0
-      tset=tsetor
-      tm11=axis(1)
-      tm21=zero
-      tm31=zero
-      tm22=axis(2)
-      tm32=zero
-      tm33=axis(3)
-      qruid='NORMAL RUN'
-c$$$      do i1=1,nat
-c$$$      imove(i1)=1
-c$$$      end do
-
-********************************************************************** 
-*                                                                    *
-*     Write file headers                                             *
-*                                                                    *
-********************************************************************** 
-Cc      open (71,file='fort.71',status='unknown',access='append')
-c      write (71,10)
-c      close (71)
-Cc      open (73,file='fort.73',status='unknown',access='append')
-c      write (73,20)
-c      close (73)
-c      if (ntrc.gt.0) then
-Cc      open (75,file='fort.75',status='unknown',access='append')
-c      write (75,30)
-c      close (75)
-c      end if
-c      if (nmethod.eq.4) then
-Cc      open (59,file='fort.59',status='unknown',access='append')
-c      write (59,40)
-c      close (59)
-c      end if
-
-      return
-********************************************************************** 
-*                                                                    *
-*     Format part                                                    *
-*                                                                    *
-********************************************************************** 
-   10 format ('   Iter. Nmol    Epot         Ekin      Etot ',
-     $'       T(K)  Eaver(block) Eaver(total) Taver      Tmax   ',
-     $' Pres(MPa)   sdev(Epot)  sdev(Eaver)    Tset      Timestep',
-     $'    RMSG     Totaltime')
-   20 format ('  Iter.      Ebond       Eatom       Elp        Emol',
-     $'       Eval       Ecoa       Ehbo       Etors      Econj',
-     $'      Evdw      Ecoul    Echarge  Efield')
-   30 format ('   Iter.  Tsys    Tzone1  Tset1   Tzone2  Tset2')
-   40 format ('    Iter.     a             b          c        px',
-     $'(MPa)    py(MPa)      pz(MPa)     pset(MPa)  Volume ')
-      end
-********************************************************************** 
-************************************************************************
- 
-c      subroutine timer(nunit)
- 
-************************************************************************
-c#include "cbka.blk"
-c#include "cbkinit.blk"
-c      real timear
-c      real tarray(2)
-c#ifdef _IBM
-c      call dtime_(tarray,timear)
-c#else
-c      call dtime(tarray,timear)
-c#endif
-
-c      ustime=ustime+tarray(1)
-c      systime=systime+tarray(2)
-c      write (nunit,100)ustime,systime,ustime+systime
-c      return
-c  100 format ('User time:',f20.4,' System time:',f20.4,
-c     $' Total time:',f20.4)
-c      end
-************************************************************************
-************************************************************************
diff --git a/lib/reax/small.blk b/lib/reax/small.blk
deleted file mode 100644
index 9ec66b6e17..0000000000
--- a/lib/reax/small.blk
+++ /dev/null
@@ -1,5 +0,0 @@
-      common
-     $/rsmall/ tset,dseed,tempmd,ts2,ts22,nmolo,nmolo5,nbon,na,namov,
-     $	      na_local
-
-
diff --git a/lib/reax/valang.blk b/lib/reax/valang.blk
deleted file mode 100644
index c4b0027b8a..0000000000
--- a/lib/reax/valang.blk
+++ /dev/null
@@ -1,9 +0,0 @@
- 
-       
-             
-      common
-     $/cbkvalang/ vval1(nsort),vval2(nvatym),
-     $            vval4(nsort),vkac(nvatym),vkap(nvatym),
-     $            vka3(nvatym),vka8(nvatym),th0(nvatym)
-                 
-

From 054c52584294905d2982fa747e6a57fbf672410e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:07:51 -0500
Subject: [PATCH 065/405] remove REAX and MEAM from src folder

---
 src/MEAM/Install.sh          |   67 ---
 src/MEAM/README              |   11 -
 src/MEAM/pair_meam.cpp       |  949 ------------------------------
 src/MEAM/pair_meam.h         |  159 -----
 src/REAX/Install.sh          |   67 ---
 src/REAX/fix_reax_bonds.cpp  |  267 ---------
 src/REAX/fix_reax_bonds.h    |   77 ---
 src/REAX/pair_reax.cpp       | 1067 ----------------------------------
 src/REAX/pair_reax.h         |  154 -----
 src/REAX/pair_reax_fortran.h |  210 -------
 10 files changed, 3028 deletions(-)
 delete mode 100755 src/MEAM/Install.sh
 delete mode 100644 src/MEAM/README
 delete mode 100644 src/MEAM/pair_meam.cpp
 delete mode 100644 src/MEAM/pair_meam.h
 delete mode 100755 src/REAX/Install.sh
 delete mode 100644 src/REAX/fix_reax_bonds.cpp
 delete mode 100644 src/REAX/fix_reax_bonds.h
 delete mode 100644 src/REAX/pair_reax.cpp
 delete mode 100644 src/REAX/pair_reax.h
 delete mode 100644 src/REAX/pair_reax_fortran.h

diff --git a/src/MEAM/Install.sh b/src/MEAM/Install.sh
deleted file mode 100755
index 7bfc76c0e2..0000000000
--- a/src/MEAM/Install.sh
+++ /dev/null
@@ -1,67 +0,0 @@
-# Install/unInstall package files in LAMMPS
-# mode = 0/1/2 for uninstall/install/update
-
-mode=$1
-
-# enforce using portable C locale
-LC_ALL=C
-export LC_ALL
-
-# arg1 = file, arg2 = file it depends on
-
-action () {
-  if (test $mode = 0) then
-    rm -f ../$1
-  elif (! cmp -s $1 ../$1) then
-    if (test -z "$2" || test -e ../$2) then
-      cp $1 ..
-      if (test $mode = 2) then
-        echo "  updating src/$1"
-      fi
-    fi
-  elif (test -n "$2") then
-    if (test ! -e ../$2) then
-      rm -f ../$1
-    fi
-  fi
-}
-
-# all package files with no dependencies
-
-for file in *.cpp *.h; do
-  test -f ${file} && action $file
-done
-
-# edit 2 Makefile.package files to include/exclude package info
-
-if (test $1 = 1) then
-
-  if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*meam[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/meam |' ../Makefile.package
-    sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/meam |' ../Makefile.package
-    sed -i -e 's|^PKG_LIB =[ \t]*|&-lmeam |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(meam_SYSINC) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(meam_SYSLIB) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(meam_SYSPATH) |' ../Makefile.package
-  fi
-
-  if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
-    # multiline form needed for BSD sed on Macs
-    sed -i -e '4 i \
-include ..\/..\/lib\/meam\/Makefile.lammps
-' ../Makefile.package.settings
-  fi
-
-elif (test $1 = 0) then
-
-  if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*meam[^ \t]* //' ../Makefile.package
-  fi
-
-  if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
-  fi
-
-fi
diff --git a/src/MEAM/README b/src/MEAM/README
deleted file mode 100644
index 2f2bf275fb..0000000000
--- a/src/MEAM/README
+++ /dev/null
@@ -1,11 +0,0 @@
-This package implements the MEAM potential as a LAMMPS pair style.
-
-This package uses an external library in lib/meam which must be
-compiled before making LAMMPS.  See the lib/meam/README file and the
-LAMMPS manual for information on building LAMMPS with external
-libraries.  The settings in the Makefile.lammps file in that directory
-must be correct for LAMMPS to build correctly with this package
-installed.
-
-The person who created the MEAM library and this pair style is Greg
-Wagner (while at Sandia, now at Northwestern U).
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
deleted file mode 100644
index 38e8e97810..0000000000
--- a/src/MEAM/pair_meam.cpp
+++ /dev/null
@@ -1,949 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Greg Wagner (SNL)
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_meam.h"
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "memory.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-#define MAXLINE 1024
-
-enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2};
-static const int nkeywords = 21;
-static const char *keywords[] = {
-  "Ec","alpha","rho0","delta","lattce",
-  "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
-  "augt1","gsmooth_factor","re","ialloy",
-  "mixture_ref_t","erose_form","zbl",
-  "emb_lin_neg","bkgd_dyn"};
-
-/* ---------------------------------------------------------------------- */
-
-PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp)
-{
-  if (comm->me == 0)
-    error->warning(FLERR,"THE pair_style meam COMMAND IS OBSOLETE AND "
-                   "WILL BE REMOVED VERY SOON. PLEASE USE meam/c");
-
-  single_enable = 0;
-  restartinfo = 0;
-  one_coeff = 1;
-  manybody_flag = 1;
-
-  nmax = 0;
-  rho = rho0 = rho1 = rho2 = rho3 = frhop = NULL;
-  gamma = dgamma1 = dgamma2 = dgamma3 = arho2b = NULL;
-  arho1 = arho2 = arho3 = arho3b = t_ave = tsq_ave = NULL;
-
-  maxneigh = 0;
-  allocated = 0;
-  scrfcn = dscrfcn = fcpair = NULL;
-
-  nelements = 0;
-  elements = NULL;
-  mass = NULL;
-
-  // set comm size needed by this Pair
-
-  comm_forward = 38;
-  comm_reverse = 30;
-}
-
-/* ----------------------------------------------------------------------
-   free all arrays
-   check if allocated, since class can be destructed when incomplete
-------------------------------------------------------------------------- */
-
-PairMEAM::~PairMEAM()
-{
-  meam_cleanup_();
-
-  memory->destroy(rho);
-  memory->destroy(rho0);
-  memory->destroy(rho1);
-  memory->destroy(rho2);
-  memory->destroy(rho3);
-  memory->destroy(frhop);
-  memory->destroy(gamma);
-  memory->destroy(dgamma1);
-  memory->destroy(dgamma2);
-  memory->destroy(dgamma3);
-  memory->destroy(arho2b);
-
-  memory->destroy(arho1);
-  memory->destroy(arho2);
-  memory->destroy(arho3);
-  memory->destroy(arho3b);
-  memory->destroy(t_ave);
-  memory->destroy(tsq_ave);
-
-  memory->destroy(scrfcn);
-  memory->destroy(dscrfcn);
-  memory->destroy(fcpair);
-
-  for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-  delete [] mass;
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-    delete [] map;
-    delete [] fmap;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMEAM::compute(int eflag, int vflag)
-{
-  int i,j,ii,n,inum_half,errorflag;
-  int *ilist_half,*numneigh_half,**firstneigh_half;
-  int *numneigh_full,**firstneigh_full;
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-
-  // grow local arrays if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(rho);
-    memory->destroy(rho0);
-    memory->destroy(rho1);
-    memory->destroy(rho2);
-    memory->destroy(rho3);
-    memory->destroy(frhop);
-    memory->destroy(gamma);
-    memory->destroy(dgamma1);
-    memory->destroy(dgamma2);
-    memory->destroy(dgamma3);
-    memory->destroy(arho2b);
-    memory->destroy(arho1);
-    memory->destroy(arho2);
-    memory->destroy(arho3);
-    memory->destroy(arho3b);
-    memory->destroy(t_ave);
-    memory->destroy(tsq_ave);
-
-    nmax = atom->nmax;
-
-    memory->create(rho,nmax,"pair:rho");
-    memory->create(rho0,nmax,"pair:rho0");
-    memory->create(rho1,nmax,"pair:rho1");
-    memory->create(rho2,nmax,"pair:rho2");
-    memory->create(rho3,nmax,"pair:rho3");
-    memory->create(frhop,nmax,"pair:frhop");
-    memory->create(gamma,nmax,"pair:gamma");
-    memory->create(dgamma1,nmax,"pair:dgamma1");
-    memory->create(dgamma2,nmax,"pair:dgamma2");
-    memory->create(dgamma3,nmax,"pair:dgamma3");
-    memory->create(arho2b,nmax,"pair:arho2b");
-    memory->create(arho1,nmax,3,"pair:arho1");
-    memory->create(arho2,nmax,6,"pair:arho2");
-    memory->create(arho3,nmax,10,"pair:arho3");
-    memory->create(arho3b,nmax,3,"pair:arho3b");
-    memory->create(t_ave,nmax,3,"pair:t_ave");
-    memory->create(tsq_ave,nmax,3,"pair:tsq_ave");
-  }
-
-  // neighbor list info
-
-  inum_half = listhalf->inum;
-  ilist_half = listhalf->ilist;
-  numneigh_half = listhalf->numneigh;
-  firstneigh_half = listhalf->firstneigh;
-  numneigh_full = listfull->numneigh;
-  firstneigh_full = listfull->firstneigh;
-
-  // strip neighbor lists of any special bond flags before using with MEAM
-  // necessary before doing neigh_f2c and neigh_c2f conversions each step
-
-  if (neighbor->ago == 0) {
-    neigh_strip(inum_half,ilist_half,numneigh_half,firstneigh_half);
-    neigh_strip(inum_half,ilist_half,numneigh_full,firstneigh_full);
-  }
-
-  // check size of scrfcn based on half neighbor list
-
-  int nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
-
-  n = 0;
-  for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]];
-
-  if (n > maxneigh) {
-    memory->destroy(scrfcn);
-    memory->destroy(dscrfcn);
-    memory->destroy(fcpair);
-    maxneigh = n;
-    memory->create(scrfcn,maxneigh,"pair:scrfcn");
-    memory->create(dscrfcn,maxneigh,"pair:dscrfcn");
-    memory->create(fcpair,maxneigh,"pair:fcpair");
-  }
-
-  // zero out local arrays
-
-  for (i = 0; i < nall; i++) {
-    rho0[i] = 0.0;
-    arho2b[i] = 0.0;
-    arho1[i][0] = arho1[i][1] = arho1[i][2] = 0.0;
-    for (j = 0; j < 6; j++) arho2[i][j] = 0.0;
-    for (j = 0; j < 10; j++) arho3[i][j] = 0.0;
-    arho3b[i][0] = arho3b[i][1] = arho3b[i][2] = 0.0;
-    t_ave[i][0] = t_ave[i][1] = t_ave[i][2] = 0.0;
-    tsq_ave[i][0] = tsq_ave[i][1] = tsq_ave[i][2] = 0.0;
-  }
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int ntype = atom->ntypes;
-
-  // change neighbor list indices to Fortran indexing
-
-  neigh_c2f(inum_half,ilist_half,numneigh_half,firstneigh_half);
-  neigh_c2f(inum_half,ilist_half,numneigh_full,firstneigh_full);
-
-  // 3 stages of MEAM calculation
-  // loop over my atoms followed by communication
-
-  int ifort;
-  int offset = 0;
-  errorflag = 0;
-
-  for (ii = 0; ii < inum_half; ii++) {
-    i = ilist_half[ii];
-    ifort = i+1;
-    meam_dens_init_(&ifort,&nmax,&ntype,type,fmap,&x[0][0],
-                    &numneigh_half[i],firstneigh_half[i],
-                    &numneigh_full[i],firstneigh_full[i],
-                    &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
-                    rho0,&arho1[0][0],&arho2[0][0],arho2b,
-                    &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],
-                    &errorflag);
-    if (errorflag) {
-      char str[128];
-      sprintf(str,"MEAM library error %d",errorflag);
-      error->one(FLERR,str);
-    }
-    offset += numneigh_half[i];
-  }
-
-  comm->reverse_comm_pair(this);
-
-  meam_dens_final_(&nlocal,&nmax,&eflag_either,&eflag_global,&eflag_atom,
-                   &eng_vdwl,eatom,&ntype,type,fmap,
-                   &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],
-                   &arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],gamma,dgamma1,
-                   dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag);
-  if (errorflag) {
-    char str[128];
-    sprintf(str,"MEAM library error %d",errorflag);
-    error->one(FLERR,str);
-  }
-
-  comm->forward_comm_pair(this);
-
-  offset = 0;
-
-  // vptr is first value in vatom if it will be used by meam_force()
-  // else vatom may not exist, so pass dummy ptr
-
-  double *vptr;
-  if (vflag_atom) vptr = &vatom[0][0];
-  else vptr = &cutmax;
-
-  for (ii = 0; ii < inum_half; ii++) {
-    i = ilist_half[ii];
-    ifort = i+1;
-    meam_force_(&ifort,&nmax,&eflag_either,&eflag_global,&eflag_atom,
-                &vflag_atom,&eng_vdwl,eatom,&ntype,type,fmap,&x[0][0],
-                &numneigh_half[i],firstneigh_half[i],
-                &numneigh_full[i],firstneigh_full[i],
-                &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
-                dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop,
-                &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0],
-                &t_ave[0][0],&tsq_ave[0][0],&f[0][0],vptr,&errorflag);
-    if (errorflag) {
-      char str[128];
-      sprintf(str,"MEAM library error %d",errorflag);
-      error->one(FLERR,str);
-    }
-    offset += numneigh_half[i];
-  }
-
-  // change neighbor list indices back to C indexing
-
-  neigh_f2c(inum_half,ilist_half,numneigh_half,firstneigh_half);
-  neigh_f2c(inum_half,ilist_half,numneigh_full,firstneigh_full);
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMEAM::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  map = new int[n+1];
-  fmap = new int[n];
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairMEAM::settings(int narg, char **/*arg*/)
-{
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairMEAM::coeff(int narg, char **arg)
-{
-  int i,j,m,n;
-
-  if (!allocated) allocate();
-
-  if (narg < 6) error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read MEAM element names between 2 filenames
-  // nelements = # of MEAM elements
-  // elements = list of unique element names
-
-  if (nelements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-    delete [] mass;
-  }
-  nelements = narg - 4 - atom->ntypes;
-  if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
-  elements = new char*[nelements];
-  mass = new double[nelements];
-
-  for (i = 0; i < nelements; i++) {
-    n = strlen(arg[i+3]) + 1;
-    elements[i] = new char[n];
-    strcpy(elements[i],arg[i+3]);
-  }
-
-  // read MEAM library and parameter files
-  // pass all parameters to MEAM package
-  // tell MEAM package that setup is done
-
-  read_files(arg[2],arg[2+nelements+1]);
-  meam_setup_done_(&cutmax);
-
-  // read args that map atom types to MEAM elements
-  // map[i] = which element the Ith atom type is, -1 if not mapped
-
-  for (i = 4 + nelements; i < narg; i++) {
-    m = i - (4+nelements) + 1;
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    if (j < nelements) map[m] = j;
-    else if (strcmp(arg[i],"NULL") == 0) map[m] = -1;
-    else error->all(FLERR,"Incorrect args for pair coefficients");
-  }
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-  // set mass for i,i in atom class
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        if (i == j) atom->set_mass(FLERR,i,mass[map[i]]);
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairMEAM::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style MEAM requires newton pair on");
-
-  // need full and half neighbor list
-
-  int irequest_full = neighbor->request(this,instance_me);
-  neighbor->requests[irequest_full]->id = 1;
-  neighbor->requests[irequest_full]->half = 0;
-  neighbor->requests[irequest_full]->full = 1;
-  int irequest_half = neighbor->request(this,instance_me);
-  neighbor->requests[irequest_half]->id = 2;
-
-  // setup Fortran-style mapping array needed by MEAM package
-  // fmap is indexed from 1:ntypes by Fortran and stores a Fortran index
-  // if type I is not a MEAM atom, fmap stores a 0
-
-  for (int i = 1; i <= atom->ntypes; i++) fmap[i-1] = map[i] + 1;
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   half or full
-------------------------------------------------------------------------- */
-
-void PairMEAM::init_list(int id, NeighList *ptr)
-{
-  if (id == 1) listfull = ptr;
-  else if (id == 2) listhalf = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairMEAM::init_one(int /*i*/, int /*j*/)
-{
-  return cutmax;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMEAM::read_files(char *globalfile, char *userfile)
-{
-  // open global meamf file on proc 0
-
-  FILE *fp;
-  if (comm->me == 0) {
-    fp = force->open_potential(globalfile);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open MEAM potential file %s",globalfile);
-      error->one(FLERR,str);
-    }
-  }
-
-  // allocate parameter arrays
-
-  int params_per_line = 19;
-
-  int *lat = new int[nelements];
-  int *ielement = new int[nelements];
-  int *ibar = new int[nelements];
-  double *z = new double[nelements];
-  double *atwt = new double[nelements];
-  double *alpha = new double[nelements];
-  double *b0 = new double[nelements];
-  double *b1 = new double[nelements];
-  double *b2 = new double[nelements];
-  double *b3 = new double[nelements];
-  double *alat = new double[nelements];
-  double *esub = new double[nelements];
-  double *asub = new double[nelements];
-  double *t0 = new double[nelements];
-  double *t1 = new double[nelements];
-  double *t2 = new double[nelements];
-  double *t3 = new double[nelements];
-  double *rozero = new double[nelements];
-
-  bool *found = new bool[nelements];
-  for (int i = 0; i < nelements; i++) found[i] = false;
-
-  // read each set of params from global MEAM file
-  // one set of params can span multiple lines
-  // store params if element name is in element list
-  // if element name appears multiple times, only store 1st entry
-
-  int i,n,nwords;
-  char **words = new char*[params_per_line+1];
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  int nset = 0;
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in MEAM potential file");
-
-    // words = ptrs to all words in line
-    // strip single and double quotes from words
-
-    nwords = 0;
-    words[nwords++] = strtok(line,"' \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL,"' \t\n\r\f"))) continue;
-
-    // skip if element name isn't in element list
-
-    for (i = 0; i < nelements; i++)
-      if (strcmp(words[0],elements[i]) == 0) break;
-    if (i >= nelements) continue;
-
-    // skip if element already appeared
-
-    if (found[i] == true) continue;
-    found[i] = true;
-
-    // map lat string to an integer
-
-    if (strcmp(words[1],"fcc") == 0) lat[i] = FCC;
-    else if (strcmp(words[1],"bcc") == 0) lat[i] = BCC;
-    else if (strcmp(words[1],"hcp") == 0) lat[i] = HCP;
-    else if (strcmp(words[1],"dim") == 0) lat[i] = DIM;
-    else if (strcmp(words[1],"dia") == 0) lat[i] = DIAMOND;
-    else error->all(FLERR,"Unrecognized lattice type in MEAM file 1");
-
-    // store parameters
-
-    z[i] = atof(words[2]);
-    ielement[i] = atoi(words[3]);
-    atwt[i] = atof(words[4]);
-    alpha[i] = atof(words[5]);
-    b0[i] = atof(words[6]);
-    b1[i] = atof(words[7]);
-    b2[i] = atof(words[8]);
-    b3[i] = atof(words[9]);
-    alat[i] = atof(words[10]);
-    esub[i] = atof(words[11]);
-    asub[i] = atof(words[12]);
-    t0[i] = atof(words[13]);
-    t1[i] = atof(words[14]);
-    t2[i] = atof(words[15]);
-    t3[i] = atof(words[16]);
-    rozero[i] = atof(words[17]);
-    ibar[i] = atoi(words[18]);
-
-    nset++;
-  }
-
-  // error if didn't find all elements in file
-
-  if (nset != nelements)
-    error->all(FLERR,"Did not find all elements in MEAM library file");
-
-  // pass element parameters to MEAM package
-
-  meam_setup_global_(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
-                       alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
-
-  // set element masses
-
-  for (i = 0; i < nelements; i++) mass[i] = atwt[i];
-
-  // clean-up memory
-
-  delete [] words;
-
-  delete [] lat;
-  delete [] ielement;
-  delete [] ibar;
-  delete [] z;
-  delete [] atwt;
-  delete [] alpha;
-  delete [] b0;
-  delete [] b1;
-  delete [] b2;
-  delete [] b3;
-  delete [] alat;
-  delete [] esub;
-  delete [] asub;
-  delete [] t0;
-  delete [] t1;
-  delete [] t2;
-  delete [] t3;
-  delete [] rozero;
-  delete [] found;
-
-  // done if user param file is NULL
-
-  if (strcmp(userfile,"NULL") == 0) return;
-
-  // open user param file on proc 0
-
-  if (comm->me == 0) {
-    fp = force->open_potential(userfile);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open MEAM potential file %s",userfile);
-      error->one(FLERR,str);
-    }
-  }
-
-  // read settings
-  // pass them one at a time to MEAM package
-  // match strings to list of corresponding ints
-
-  int which;
-  double value;
-  int nindex,index[3];
-  int maxparams = 6;
-  char **params = new char*[maxparams];
-  int nparams;
-
-  eof = 0;
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nparams = atom->count_words(line);
-    if (nparams == 0) continue;
-
-    // words = ptrs to all words in line
-
-    nparams = 0;
-    params[nparams++] = strtok(line,"=(), '\t\n\r\f");
-    while (nparams < maxparams &&
-           (params[nparams++] = strtok(NULL,"=(), '\t\n\r\f")))
-      continue;
-    nparams--;
-
-    for (which = 0; which < nkeywords; which++)
-      if (strcmp(params[0],keywords[which]) == 0) break;
-    if (which == nkeywords) {
-      char str[128];
-      snprintf(str,128,"Keyword %s in MEAM parameter file not recognized",
-               params[0]);
-      error->all(FLERR,str);
-    }
-    nindex = nparams - 2;
-    for (i = 0; i < nindex; i++) index[i] = atoi(params[i+1]);
-
-    // map lattce_meam value to an integer
-
-    if (which == 4) {
-      if (strcmp(params[nparams-1],"fcc") == 0) value = FCC;
-      else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC;
-      else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP;
-      else if (strcmp(params[nparams-1],"dim") == 0) value = DIM;
-      else if (strcmp(params[nparams-1],"dia") == 0) value = DIAMOND;
-      else if (strcmp(params[nparams-1],"b1")  == 0) value = B1;
-      else if (strcmp(params[nparams-1],"c11") == 0) value = C11;
-      else if (strcmp(params[nparams-1],"l12") == 0) value = L12;
-      else if (strcmp(params[nparams-1],"b2")  == 0) value = B2;
-      else error->all(FLERR,"Unrecognized lattice type in MEAM file 2");
-    }
-    else value = atof(params[nparams-1]);
-
-    // pass single setting to MEAM package
-
-    int errorflag = 0;
-    meam_setup_param_(&which,&value,&nindex,index,&errorflag);
-    if (errorflag) {
-      char str[128];
-      sprintf(str,"MEAM library error %d",errorflag);
-      error->all(FLERR,str);
-    }
-  }
-
-  delete [] params;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int PairMEAM::pack_forward_comm(int n, int *list, double *buf,
-                                int /*pbc_flag*/, int * /*pbc*/)
-{
-  int i,j,k,m;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    buf[m++] = rho0[j];
-    buf[m++] = rho1[j];
-    buf[m++] = rho2[j];
-    buf[m++] = rho3[j];
-    buf[m++] = frhop[j];
-    buf[m++] = gamma[j];
-    buf[m++] = dgamma1[j];
-    buf[m++] = dgamma2[j];
-    buf[m++] = dgamma3[j];
-    buf[m++] = arho2b[j];
-    buf[m++] = arho1[j][0];
-    buf[m++] = arho1[j][1];
-    buf[m++] = arho1[j][2];
-    buf[m++] = arho2[j][0];
-    buf[m++] = arho2[j][1];
-    buf[m++] = arho2[j][2];
-    buf[m++] = arho2[j][3];
-    buf[m++] = arho2[j][4];
-    buf[m++] = arho2[j][5];
-    for (k = 0; k < 10; k++) buf[m++] = arho3[j][k];
-    buf[m++] = arho3b[j][0];
-    buf[m++] = arho3b[j][1];
-    buf[m++] = arho3b[j][2];
-    buf[m++] = t_ave[j][0];
-    buf[m++] = t_ave[j][1];
-    buf[m++] = t_ave[j][2];
-    buf[m++] = tsq_ave[j][0];
-    buf[m++] = tsq_ave[j][1];
-    buf[m++] = tsq_ave[j][2];
-  }
-
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMEAM::unpack_forward_comm(int n, int first, double *buf)
-{
-  int i,k,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    rho0[i] = buf[m++];
-    rho1[i] = buf[m++];
-    rho2[i] = buf[m++];
-    rho3[i] = buf[m++];
-    frhop[i] = buf[m++];
-    gamma[i] = buf[m++];
-    dgamma1[i] = buf[m++];
-    dgamma2[i] = buf[m++];
-    dgamma3[i] = buf[m++];
-    arho2b[i] = buf[m++];
-    arho1[i][0] = buf[m++];
-    arho1[i][1] = buf[m++];
-    arho1[i][2] = buf[m++];
-    arho2[i][0] = buf[m++];
-    arho2[i][1] = buf[m++];
-    arho2[i][2] = buf[m++];
-    arho2[i][3] = buf[m++];
-    arho2[i][4] = buf[m++];
-    arho2[i][5] = buf[m++];
-    for (k = 0; k < 10; k++) arho3[i][k] = buf[m++];
-    arho3b[i][0] = buf[m++];
-    arho3b[i][1] = buf[m++];
-    arho3b[i][2] = buf[m++];
-    t_ave[i][0] = buf[m++];
-    t_ave[i][1] = buf[m++];
-    t_ave[i][2] = buf[m++];
-    tsq_ave[i][0] = buf[m++];
-    tsq_ave[i][1] = buf[m++];
-    tsq_ave[i][2] = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int PairMEAM::pack_reverse_comm(int n, int first, double *buf)
-{
-  int i,k,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    buf[m++] = rho0[i];
-    buf[m++] = arho2b[i];
-    buf[m++] = arho1[i][0];
-    buf[m++] = arho1[i][1];
-    buf[m++] = arho1[i][2];
-    buf[m++] = arho2[i][0];
-    buf[m++] = arho2[i][1];
-    buf[m++] = arho2[i][2];
-    buf[m++] = arho2[i][3];
-    buf[m++] = arho2[i][4];
-    buf[m++] = arho2[i][5];
-    for (k = 0; k < 10; k++) buf[m++] = arho3[i][k];
-    buf[m++] = arho3b[i][0];
-    buf[m++] = arho3b[i][1];
-    buf[m++] = arho3b[i][2];
-    buf[m++] = t_ave[i][0];
-    buf[m++] = t_ave[i][1];
-    buf[m++] = t_ave[i][2];
-    buf[m++] = tsq_ave[i][0];
-    buf[m++] = tsq_ave[i][1];
-    buf[m++] = tsq_ave[i][2];
-  }
-
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairMEAM::unpack_reverse_comm(int n, int *list, double *buf)
-{
-  int i,j,k,m;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    rho0[j] += buf[m++];
-    arho2b[j] += buf[m++];
-    arho1[j][0] += buf[m++];
-    arho1[j][1] += buf[m++];
-    arho1[j][2] += buf[m++];
-    arho2[j][0] += buf[m++];
-    arho2[j][1] += buf[m++];
-    arho2[j][2] += buf[m++];
-    arho2[j][3] += buf[m++];
-    arho2[j][4] += buf[m++];
-    arho2[j][5] += buf[m++];
-    for (k = 0; k < 10; k++) arho3[j][k] += buf[m++];
-    arho3b[j][0] += buf[m++];
-    arho3b[j][1] += buf[m++];
-    arho3b[j][2] += buf[m++];
-    t_ave[j][0] += buf[m++];
-    t_ave[j][1] += buf[m++];
-    t_ave[j][2] += buf[m++];
-    tsq_ave[j][0] += buf[m++];
-    tsq_ave[j][1] += buf[m++];
-    tsq_ave[j][2] += buf[m++];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local atom-based arrays
-------------------------------------------------------------------------- */
-
-double PairMEAM::memory_usage()
-{
-  double bytes = 11 * nmax * sizeof(double);
-  bytes += (3 + 6 + 10 + 3 + 3 + 3) * nmax * sizeof(double);
-  bytes += 3 * maxneigh * sizeof(double);
-  return bytes;
-}
-
-/* ----------------------------------------------------------------------
-   strip special bond flags from neighbor list entries
-   are not used with MEAM
-   need to do here so Fortran lib doesn't see them
-   done once per reneighbor so that neigh_f2c and neigh_c2f don't see them
-------------------------------------------------------------------------- */
-
-void PairMEAM::neigh_strip(int inum, int *ilist,
-                           int *numneigh, int **firstneigh)
-{
-  int i,j,ii,jnum;
-  int *jlist;
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    for (j = 0; j < jnum; j++) jlist[j] &= NEIGHMASK;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   toggle neighbor list indices between zero- and one-based values
-   needed for access by MEAM Fortran library
-------------------------------------------------------------------------- */
-
-void PairMEAM::neigh_f2c(int inum, int *ilist, int *numneigh, int **firstneigh)
-{
-  int i,j,ii,jnum;
-  int *jlist;
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    for (j = 0; j < jnum; j++) jlist[j]--;
-  }
-}
-
-void PairMEAM::neigh_c2f(int inum, int *ilist, int *numneigh, int **firstneigh)
-{
-  int i,j,ii,jnum;
-  int *jlist;
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    for (j = 0; j < jnum; j++) jlist[j]++;
-  }
-}
diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h
deleted file mode 100644
index 24aec1c3ed..0000000000
--- a/src/MEAM/pair_meam.h
+++ /dev/null
@@ -1,159 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(meam,PairMEAM)
-
-#else
-
-#ifndef LMP_PAIR_MEAM_H
-#define LMP_PAIR_MEAM_H
-
-extern "C" {
-  void meam_setup_global_(int *, int *, double *, int *, double *, double *,
-                         double *, double *, double *, double *, double *,
-                         double *, double *, double *, double *, double *,
-                         double *, double *, int *);
-  void meam_setup_param_(int *, double *, int *, int *, int *);
-  void meam_setup_done_(double *);
-
-  void meam_dens_init_(int *, int *, int *, int *, int *,
-                       double *, int *, int *, int *, int *,
-                       double *, double *, double *, double *,
-                       double *, double *,
-                       double *, double *, double *, double *, double *,
-                       int *);
-
-  void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,
-                        int *, int *, int *,
-                        double *, double *, double *, double *,
-                        double *, double *, double *,
-                        double *, double *, double *, double *,
-                        double *, double *,
-                        double *, double *, double *, double *, int *);
-
-  void meam_force_(int *, int *, int *, int *, int *, int *,
-                   double *, double *, int *, int *, int *,
-                   double *, int *, int *, int *, int *, double *, double *,
-                   double *, double *, double *, double *, double *, double *,
-                   double *, double *, double *, double *, double *, double *,
-                   double *, double *, double *, double *, double *, double *, int *);
-
-  void meam_cleanup_();
-}
-
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairMEAM : public Pair {
- public:
-  PairMEAM(class LAMMPS *);
-  ~PairMEAM();
-  void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  void init_list(int, class NeighList *);
-  double init_one(int, int);
-
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
-  double memory_usage();
-
- private:
-  double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  double *mass;                 // mass of each element
-
-  int *map;                     // mapping from atom types to elements
-  int *fmap;                    // Fortran version of map array for MEAM lib
-
-  int maxneigh;
-  double *scrfcn,*dscrfcn,*fcpair;
-
-  int nmax;
-  double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;
-  double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;
-  double **arho1,**arho2,**arho3,**arho3b,**t_ave,**tsq_ave;
-
-  void allocate();
-  void read_files(char *, char *);
-  void neigh_strip(int, int *, int *, int **);
-  void neigh_f2c(int, int *, int *, int **);
-  void neigh_c2f(int, int *, int *, int **);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-W: The pair_style meam command is unsupported. Please use pair_style meam/c instead
-
-UNDOCUMENTED
-
-E: MEAM library error %d
-
-A call to the MEAM Fortran library returned an error.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style MEAM requires newton pair on
-
-See the newton command.  This is a restriction to use the MEAM
-potential.
-
-E: Cannot open MEAM potential file %s
-
-The specified MEAM potential file cannot be opened.  Check that the
-path and name are correct.
-
-E: Incorrect format in MEAM potential file
-
-Incorrect number of words per line in the potential file.
-
-E: Unrecognized lattice type in MEAM file 1
-
-The lattice type in an entry of the MEAM library file is not
-valid.
-
-E: Did not find all elements in MEAM library file
-
-The requested elements were not found in the MEAM file.
-
-E: Keyword %s in MEAM parameter file not recognized
-
-Self-explanatory.
-
-E: Unrecognized lattice type in MEAM file 2
-
-The lattice type in an entry of the MEAM parameter file is not
-valid.
-
-*/
diff --git a/src/REAX/Install.sh b/src/REAX/Install.sh
deleted file mode 100755
index bf8c8dbca2..0000000000
--- a/src/REAX/Install.sh
+++ /dev/null
@@ -1,67 +0,0 @@
-# Install/unInstall package files in LAMMPS
-# mode = 0/1/2 for uninstall/install/update
-
-mode=$1
-
-# arg1 = file, arg2 = file it depends on
-
-# enforce using portable C locale
-LC_ALL=C
-export LC_ALL
-
-action () {
-  if (test $mode = 0) then
-    rm -f ../$1
-  elif (! cmp -s $1 ../$1) then
-    if (test -z "$2" || test -e ../$2) then
-      cp $1 ..
-      if (test $mode = 2) then
-        echo "  updating src/$1"
-      fi
-    fi
-  elif (test -n "$2") then
-    if (test ! -e ../$2) then
-      rm -f ../$1
-    fi
-  fi
-}
-
-# all package files with no dependencies
-
-for file in *.cpp *.h; do
-  test -f ${file} && action $file
-done
-
-# edit 2 Makefile.package files to include/exclude package info
-
-if (test $1 = 1) then
-
-  if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*reax[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/reax |' ../Makefile.package
-    sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/reax |' ../Makefile.package
-    sed -i -e 's|^PKG_LIB =[ \t]*|&-lreax |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(reax_SYSINC) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(reax_SYSLIB) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(reax_SYSPATH) |' ../Makefile.package
-  fi
-
-  if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
-    # multiline form needed for BSD sed on Macs
-    sed -i -e '4 i \
-include ..\/..\/lib\/reax\/Makefile.lammps
-' ../Makefile.package.settings
-  fi
-
-elif (test $1 = 0) then
-
-  if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*reax[^ \t]* //' ../Makefile.package
-  fi
-
-  if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
-  fi
-
-fi
diff --git a/src/REAX/fix_reax_bonds.cpp b/src/REAX/fix_reax_bonds.cpp
deleted file mode 100644
index c6c1d309ee..0000000000
--- a/src/REAX/fix_reax_bonds.cpp
+++ /dev/null
@@ -1,267 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Aidan Thompson (Sandia)
-------------------------------------------------------------------------- */
-
-#ifdef LAMMPS_BIGBIG
-#error LAMMPS_BIGBIG is not supported by the REAX package
-#endif
-
-#include <cstdlib>
-#include <cstring>
-#include "fix_reax_bonds.h"
-#include "pair_reax_fortran.h"
-#include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "modify.h"
-#include "compute.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-/* ---------------------------------------------------------------------- */
-
-FixReaxBonds::FixReaxBonds(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
-{
-  if (narg < 5) error->all(FLERR,"Illegal fix reax/bonds command");
-
-  MPI_Comm_rank(world,&me);
-
-  nevery = force->inumeric(FLERR,arg[3]);
-  if (nevery < 1) error->all(FLERR,"Illegal fix reax/bonds command");
-
-  if (me == 0) {
-    char *suffix = strrchr(arg[4],'.');
-    if (suffix && strcmp(suffix,".gz") == 0) {
-#ifdef LAMMPS_GZIP
-      char gzip[128];
-      snprintf(gzip,128,"gzip -6 > %s",arg[4]);
-#ifdef _WIN32
-      fp = _popen(gzip,"wb");
-#else
-      fp = popen(gzip,"w");
-#endif
-#else
-      error->one(FLERR,"Cannot open gzipped file");
-#endif
-    } else fp = fopen(arg[4],"w");
-
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open fix reax/bonds file %s",arg[4]);
-      error->one(FLERR,str);
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-FixReaxBonds::~FixReaxBonds()
-{
-  if (me == 0) fclose(fp);
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixReaxBonds::setmask()
-{
-  int mask = 0;
-  mask |= END_OF_STEP;
-  return mask;
-}
-
-/* ----------------------------------------------------------------------
-   perform initial write
-------------------------------------------------------------------------- */
-
-void FixReaxBonds::setup(int vflag)
-{
-  end_of_step();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxBonds::init()
-{
-  // insure ReaxFF is defined
-
-  if (force->pair_match("reax",1) == NULL)
-    error->all(FLERR,"Cannot use fix reax/bonds without pair_style reax");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxBonds::end_of_step()
-{
-  OutputReaxBonds(update->ntimestep,fp);
-  if (me == 0) fflush(fp);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
-{
-  int nparticles,nparticles_tot,nbuf,nbuf_local,most,j;
-  int ii,jn,mbond,numbonds,nsbmax,nsbmax_most;
-  int nprocs,nlocal_tmp,itmp;
-  int k,kk,jj,jbufknum;
-  double cutof3;
-  double *buf;
-  MPI_Request irequest;
-
-  MPI_Comm_size(world,&nprocs);
-
-  nparticles = atom->nlocal;
-  nparticles_tot = static_cast<int> (atom->natoms);
-
-  jn = ReaxParams::nat;
-  mbond = ReaxParams::mbond;
-  FORTRAN(getnsbmax,GETNSBMAX)(&nsbmax);
-  FORTRAN(getcutof3,GETCUTOF3)(&cutof3);
-  MPI_Allreduce(&nparticles,&most,1,MPI_INT,MPI_MAX,world);
-  MPI_Allreduce(&nsbmax,&nsbmax_most,1,MPI_INT,MPI_MAX,world);
-
-  if (me == 0) {
-    fprintf(fp,"# Timestep " BIGINT_FORMAT " \n",ntimestep);
-    fprintf(fp,"# \n");
-    fprintf(fp,"# Number of particles %d \n",nparticles_tot);
-    fprintf(fp,"# \n");
-    fprintf(fp,"# Max number of bonds per atom %d with "
-            "coarse bond order cutoff %5.3f \n",
-            nsbmax_most,cutof3);
-    fprintf(fp,"# Particle connection table and bond orders \n");
-    fprintf(fp,"# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q \n");
-  }
-
-  // allocate a temporary buffer for the snapshot info
-  // big enough for largest number of atoms on any one proc
-  // nbuf_local = size of local buffer for table of atom bonds
-
-  nbuf = 1+(2*nsbmax_most+7)*most;
-  memory->create(buf,nbuf,"reax/bonds:buf");
-
-  j = 0;
-  buf[j++] = nparticles;
-  for (int iparticle=0;iparticle<nparticles;iparticle++) {
-    buf[j++] = atom->tag[iparticle];                   //atom tag
-    buf[j++] = FORTRAN(cbkia,CBKIA).iag[iparticle];    //atom type
-    jbufknum = j++;
-    numbonds = FORTRAN(cbkia,CBKIA).iag[iparticle+jn];
-
-    // connection table based on coarse bond order cutoff (> cutof3)
-
-    kk = 0;
-    for (k=0;k<numbonds;k++) {
-      ii = FORTRAN(cbknubon2,CBKNUBON2).nubon1[iparticle+jn*k];
-      if (FORTRAN(cbkbo,CBKBO).bo[ii-1] > cutof3) {
-        kk++;
-        jj = FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(k+2)];
-        buf[j++] = FORTRAN(cbkc,CBKC).itag[jj-1];
-      }
-    }
-    buf[jbufknum] = kk; //no.bonds
-    buf[j++]=FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(mbond+2)]; //molec.id
-
-    // bond orders (> cutof3)
-
-    kk = 0;
-    for (k=0;k<numbonds;k++) {
-      ii = FORTRAN(cbknubon2,CBKNUBON2).nubon1[iparticle+jn*k];
-      if (FORTRAN(cbkbo,CBKBO).bo[ii-1] > cutof3) {
-        kk++;
-        buf[j++] = FORTRAN(cbkbo,CBKBO).bo[ii-1];
-      }
-    }
-
-    // atom bond order (abo), no. of lone pairs (vlp), charge (ch)
-
-    buf[j++] = FORTRAN(cbkabo,CBKABO).abo[iparticle];
-    buf[j++] = FORTRAN(cbklonpar,CBKLONPAR).vlp[iparticle];
-    buf[j++] = atom->q[iparticle];
-  }
-  nbuf_local = j-1;
-
-  // node 0 pings each node, receives their buffer, writes to file
-  // all other nodes wait for ping, send buffer to node 0
-
-  if (me == 0) {
-    for (int inode = 0; inode<nprocs; inode++) {
-      j = 0;
-      if (inode == 0) {
-        nlocal_tmp = nparticles;
-        j++;
-      } else {
-        MPI_Irecv(&buf[0],nbuf,MPI_DOUBLE,inode,0,world,&irequest);
-        MPI_Send(&itmp,0,MPI_INT,inode,0,world);
-        MPI_Wait(&irequest,MPI_STATUS_IGNORE);
-        nlocal_tmp = nint(buf[j++]);
-      }
-
-      for (int iparticle=0;iparticle<nlocal_tmp;iparticle++) {
-
-        // print atom tag, atom type, no.bonds
-
-        numbonds = nint(buf[j+2]);
-        fprintf(fp," %d %d %d",nint(buf[j]),nint(buf[j+1]),numbonds);
-        j += 3;
-        if (numbonds > nsbmax_most)
-          error->one(FLERR,"Fix reax/bonds numbonds > nsbmax_most");
-
-        // print connection table
-
-        for (k=0;k<numbonds;k++)
-          fprintf(fp," %d",nint(buf[j++]));
-
-        // print molecule id
-
-        fprintf(fp," %d",nint(buf[j++]));
-
-        // print bond orders
-
-        for (k=0;k<numbonds;k++)
-          fprintf(fp,"%14.3f",buf[j++]);
-
-        // print sum of bond orders, no. of lone pairs, charge
-
-        fprintf(fp,"%14.3f%14.3f%14.3f\n",buf[j],buf[j+1],buf[j+2]);
-        j+=3;
-      }
-    }
-
-  } else {
-    MPI_Recv(&itmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
-    MPI_Rsend(&buf[0],nbuf_local,MPI_DOUBLE,0,0,world);
-  }
-
-  if (me == 0) fprintf(fp,"# \n");
-
-  memory->destroy(buf);
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixReaxBonds::nint(const double &r)
-{
-  int i = 0;
-  if (r>0.0) i = static_cast<int>(r+0.5);
-  else if (r<0.0) i = static_cast<int>(r-0.5);
-  return i;
-}
diff --git a/src/REAX/fix_reax_bonds.h b/src/REAX/fix_reax_bonds.h
deleted file mode 100644
index 03bad1ef16..0000000000
--- a/src/REAX/fix_reax_bonds.h
+++ /dev/null
@@ -1,77 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef FIX_CLASS
-
-FixStyle(reax/bonds,FixReaxBonds)
-
-#else
-
-#ifndef LMP_FIX_REAX_BONDS_H
-#define LMP_FIX_REAX_BONDS_H
-
-#include <cstdio>
-#include "fix.h"
-
-namespace LAMMPS_NS {
-
-class FixReaxBonds : public Fix {
- public:
-  FixReaxBonds(class LAMMPS *, int, char **);
-  ~FixReaxBonds();
-  int setmask();
-  void init();
-  void setup(int);
-  void end_of_step();
-
- private:
-  int me;
-  int nfreq;
-  FILE *fp;
-
-  void OutputReaxBonds(bigint, FILE*);
-  int nint(const double&);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Cannot open gzipped file
-
-UNDOCUMENTED
-
-E: Cannot open fix reax/bonds file %s
-
-The output file for the fix reax/bonds command cannot be opened.
-Check that the path and name are correct.
-
-E: Cannot use fix reax/bonds without pair_style reax
-
-Self-explanatory.
-
-E: Fix reax/bonds numbonds > nsbmax_most
-
-The limit of the number of bonds expected by the ReaxFF force field
-was exceeded.
-
-*/
diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp
deleted file mode 100644
index a430380711..0000000000
--- a/src/REAX/pair_reax.cpp
+++ /dev/null
@@ -1,1067 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Aidan Thompson (Sandia, athomps@sandia.gov)
-                         Hansohl Cho (MIT, hansohl@mit.edu)
-   LAMMPS implementation of the Reactive Force Field (ReaxFF) is based on
-     Aidan Thompson's GRASP code
-       (General Reactive Atomistic Simulation Program)
-     and Ardi Van Duin's original ReaxFF code
-------------------------------------------------------------------------- */
-
-#include <mpi.h>
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_reax.h"
-#include "pair_reax_fortran.h"
-#include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-#define SMALL 0.0001
-
-/* ---------------------------------------------------------------------- */
-
-PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
-{
-  if (comm->me == 0)
-    error->warning(FLERR,"THE pair_style reax COMMAND IS OBSOLETE AND "
-                   "WILL BE REMOVED VERY SOON. PLEASE USE reax/c");
-
-  single_enable = 0;
-  restartinfo = 0;
-  one_coeff = 1;
-  manybody_flag = 1;
-  no_virial_fdotr_compute = 1;
-
-  nextra = 14;
-  pvector = new double[nextra];
-
-  cutmax = 0.0;
-  hbcut = 6.0;
-  ihbnew = 1;
-  itripstaball = 1;
-  iprune = 4;
-  ihb = 1;
-  chpot = 0;
-
-  nmax = 0;
-  arow_ptr = NULL;
-  ch = NULL;
-  elcvec = NULL;
-  rcg = NULL;
-  wcg = NULL;
-  pcg = NULL;
-  poldcg = NULL;
-  qcg = NULL;
-
-  matmax = 0;
-  aval = NULL;
-  acol_ind = NULL;
-
-  comm_forward = 1;
-  comm_reverse = 1;
-
-  precision = 1.0e-6;
-}
-
-/* ----------------------------------------------------------------------
-   free all arrays
-   check if allocated, since class can be destructed when incomplete
-------------------------------------------------------------------------- */
-
-PairREAX::~PairREAX()
-{
-  delete [] pvector;
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    for (int i = 1; i <= atom->ntypes; i++)
-      delete [] param_list[i].params;
-    delete [] param_list;
-
-    delete [] map;
-  }
-
-  memory->destroy(arow_ptr);
-  memory->destroy(ch);
-  memory->destroy(elcvec);
-  memory->destroy(rcg);
-  memory->destroy(wcg);
-  memory->destroy(pcg);
-  memory->destroy(poldcg);
-  memory->destroy(qcg);
-
-  memory->destroy(aval);
-  memory->destroy(acol_ind);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::compute(int eflag, int vflag)
-{
-  int i,j;
-  double evdwl,ecoul;
-  double energy_charge_equilibration;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else ev_unset();
-
-  if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1;
-  else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0;
-
-  if (vflag_atom) FORTRAN(cbkvirial, CBKVIRIAL).Latomvirial = 1;
-  else FORTRAN(cbkvirial, CBKVIRIAL).Latomvirial = 0;
-
-  // reallocate charge equilibration and CG arrays if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(rcg);
-    memory->destroy(wcg);
-    memory->destroy(pcg);
-    memory->destroy(poldcg);
-    memory->destroy(qcg);
-
-    nmax = atom->nmax;
-    int n = nmax+1;
-
-    memory->create(arow_ptr,n,"reax:arow_ptr");
-    memory->create(ch,n,"reax:ch");
-    memory->create(elcvec,n,"reax:elcvec");
-    memory->create(rcg,n,"reax:rcg");
-    memory->create(wcg,n,"reax:wcg");
-    memory->create(pcg,n,"reax:pcg");
-    memory->create(poldcg,n,"reax:poldcg");
-    memory->create(qcg,n,"reax:qcg");
-  }
-
-  // calculate the atomic charge distribution
-
-  compute_charge(energy_charge_equilibration);
-
-  // transfer LAMMPS positions and neighbor lists to REAX
-
-  write_reax_positions();
-  write_reax_vlist();
-
-  // determine whether this bond is owned by the processor or not
-
-  FORTRAN(srtbon1, SRTBON1)(&iprune, &ihb, &hbcut, &ihbnew, &itripstaball);
-
-  // communicate local atomic bond order to ghost atomic bond order
-
-  packflag = 0;
-  comm->forward_comm_pair(this);
-
-  FORTRAN(molec, MOLEC)();
-  FORTRAN(encalc, ENCALC)();
-  FORTRAN(mdsav, MDSAV)(&comm->me);
-
-  // read forces from ReaxFF Fortran
-
-  read_reax_forces();
-
-  // extract global and per-atom energy from ReaxFF Fortran
-  // compute_charge already contributed to eatom
-
-  if (eflag_global) {
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).emol;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).ev;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).epen;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).ecoa;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).ehb;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).et;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).eco;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).ew;
-    evdwl += FORTRAN(cbkenergies, CBKENERGIES).efi;
-
-    ecoul += FORTRAN(cbkenergies, CBKENERGIES).ep;
-    ecoul += energy_charge_equilibration;
-
-    eng_vdwl += evdwl;
-    eng_coul += ecoul;
-
-    // Store the different parts of the energy
-    // in a list for output by compute pair command
-
-    pvector[0] = FORTRAN(cbkenergies, CBKENERGIES).eb;
-    pvector[1] = FORTRAN(cbkenergies, CBKENERGIES).ea;
-    pvector[2] = FORTRAN(cbkenergies, CBKENERGIES).elp;
-    pvector[3] = FORTRAN(cbkenergies, CBKENERGIES).emol;
-    pvector[4] = FORTRAN(cbkenergies, CBKENERGIES).ev;
-    pvector[5] = FORTRAN(cbkenergies, CBKENERGIES).epen;
-    pvector[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa;
-    pvector[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb;
-    pvector[8] = FORTRAN(cbkenergies, CBKENERGIES).et;
-    pvector[9] = FORTRAN(cbkenergies, CBKENERGIES).eco;
-    pvector[10] = FORTRAN(cbkenergies, CBKENERGIES).ew;
-    pvector[11] = FORTRAN(cbkenergies, CBKENERGIES).ep;
-    pvector[12] = FORTRAN(cbkenergies, CBKENERGIES).efi;
-    pvector[13] = energy_charge_equilibration;
-
-  }
-
-  if (eflag_atom) {
-    int ntotal = atom->nlocal + atom->nghost;
-    for (i = 0; i < ntotal; i++)
-      eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
-  }
-
-  // extract global and per-atom virial from ReaxFF Fortran
-
-  if (vflag_global) {
-    virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
-    virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
-    virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
-    virial[3] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[3];
-    virial[4] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[4];
-    virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
-  }
-
-  if (vflag_atom) {
-    int ntotal = atom->nlocal + atom->nghost;
-    j = 0;
-    for (i = 0; i < ntotal; i++) {
-      vatom[i][0] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+0];
-      vatom[i][1] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+1];
-      vatom[i][2] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+2];
-      vatom[i][3] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+3];
-      vatom[i][4] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+4];
-      vatom[i][5] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+5];
-      j += 6;
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::write_reax_positions()
-{
-  int j, jx, jy, jz, jia;
-
-  double **x = atom->x;
-  double *q = atom->q;
-  int *type = atom->type;
-  int *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int nghost = atom->nghost;
-
-  FORTRAN(rsmall, RSMALL).na = nlocal+nghost;
-  FORTRAN(rsmall, RSMALL).na_local = nlocal;
-
-  if (nlocal+nghost > ReaxParams::nat)
-    error->one(FLERR,"Reax_defs.h setting for NATDEF is too small");
-
-  jx = 0;
-  jy = ReaxParams::nat;
-  jz = 2*ReaxParams::nat;
-  jia = 0;
-
-  j = 0;
-  for (int i = 0; i < nlocal+nghost; i++, j++) {
-    FORTRAN(cbkc, CBKC).c[j+jx] = x[i][0];
-    FORTRAN(cbkc, CBKC).c[j+jy] = x[i][1];
-    FORTRAN(cbkc, CBKC).c[j+jz] = x[i][2];
-    FORTRAN(cbkch, CBKCH).ch[j] = q[i];
-    FORTRAN(cbkia, CBKIA).ia[j+jia] = map[type[i]];
-    FORTRAN(cbkia, CBKIA).iag[j+jia] = map[type[i]];
-    FORTRAN(cbkc, CBKC).itag[j] = tag[i];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::write_reax_vlist()
-{
-  int ii, jj, i, j, iii, jjj;
-  double xitmp, yitmp, zitmp;
-  double xjtmp, yjtmp, zjtmp;
-  int itag,jtag;
-  int nvpair, nvlself, nvpairmax;
-  int nbond;
-  int inum,jnum;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  double delr2;
-  double delx, dely, delz;
-
-  double **x = atom->x;
-  int *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int nghost = atom->nghost;
-
-  nvpairmax = ReaxParams::nneighmax * ReaxParams::nat;
-
-  nvpair = 0;
-  nvlself =0;
-  nbond = 0;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xitmp = x[i][0];
-    yitmp = x[i][1];
-    zitmp = x[i][2];
-    itag = tag[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      xjtmp = x[j][0];
-      yjtmp = x[j][1];
-      zjtmp = x[j][2];
-      jtag = tag[j];
-
-      delx = xitmp - xjtmp;
-      dely = yitmp - yjtmp;
-      delz = zitmp - zjtmp;
-
-      delr2 = delx*delx+dely*dely+delz*delz;
-
-      if (delr2 <= rcutvsq) {
-        if (i < j) {
-          iii = i+1;
-          jjj = j+1;
-        } else {
-          iii = j+1;
-          jjj = i+1;
-        }
-        if (nvpair >= nvpairmax)
-          error->one(FLERR,"Reax_defs.h setting for NNEIGHMAXDEF is too small");
-
-        FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
-        FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;
-        FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0;
-
-        if (delr2 <= rcutbsq) {
-          FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 1;
-          nbond++;
-        }
-
-        FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 0;
-
-        if (j < nlocal)
-          FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1;
-        else if (itag < jtag)
-          FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1;
-        else if (itag == jtag) {
-          if (delz > SMALL)
-            FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1;
-          else if (fabs(delz) < SMALL) {
-            if (dely > SMALL)
-              FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1;
-            else if (fabs(dely) < SMALL && delx > SMALL)
-              FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1;
-          }
-        }
-        nvpair++;
-      }
-    }
-  }
-
-  int ntotal = nlocal + nghost;
-
-  for (int i = nlocal; i < ntotal; i++) {
-    xitmp = x[i][0];
-    yitmp = x[i][1];
-    zitmp = x[i][2];
-    itag = tag[i];
-
-    for (int j = i+1; j < ntotal; j++) {
-      xjtmp = x[j][0];
-      yjtmp = x[j][1];
-      zjtmp = x[j][2];
-      jtag = tag[j];
-
-      delx = xitmp - xjtmp;
-      dely = yitmp - yjtmp;
-      delz = zitmp - zjtmp;
-
-      delr2 = delx*delx+dely*dely+delz*delz;
-
-      // don't need to check the double count since i < j in the ghost region
-
-      if (delr2 <= rcutvsq) {
-        iii = i+1;
-        jjj = j+1;
-
-        if (nvpair >= nvpairmax)
-          error->one(FLERR,"Reax_defs.h setting for NNEIGHMAXDEF is too small");
-
-        FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
-        FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;
-        FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0;
-
-        if (delr2 <= rcutbsq) {
-          FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 1;
-          nbond++;
-        }
-
-        FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 0;
-        nvpair++;
-      }
-    }
-  }
-
-  FORTRAN(cbkpairs, CBKPAIRS).nvpair = nvpair;
-  FORTRAN(cbkpairs, CBKPAIRS).nvlself = nvlself;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::read_reax_forces()
-{
-  double ftmp[3];
-
-  double **f = atom->f;
-  int ntotal = atom->nlocal + atom->nghost;
-
-  int j = 0;
-  for (int i = 0; i < ntotal; i++) {
-    ftmp[0] = -FORTRAN(cbkd, CBKD).d[j];
-    ftmp[1] = -FORTRAN(cbkd, CBKD).d[j+1];
-    ftmp[2] = -FORTRAN(cbkd, CBKD).d[j+2];
-    f[i][0] = ftmp[0];
-    f[i][1] = ftmp[1];
-    f[i][2] = ftmp[2];
-    j += 3;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  param_list = new ff_params[n+1];
-  for (int i = 1; i <= n; i++)
-    param_list[i].params = new double[5];
-
-  map = new int[n+1];
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairREAX::settings(int narg, char **arg)
-{
-  if (narg != 0 && narg !=4) error->all(FLERR,"Illegal pair_style command");
-
-  if (narg == 4) {
-    hbcut = force->numeric(FLERR,arg[0]);
-    ihbnew = static_cast<int> (force->numeric(FLERR,arg[1]));
-    itripstaball = static_cast<int> (force->numeric(FLERR,arg[2]));
-    precision = force->numeric(FLERR,arg[3]);
-
-    if (hbcut <= 0.0 ||
-        (ihbnew != 0 && ihbnew != 1) ||
-        (itripstaball != 0 && itripstaball != 1) ||
-        precision <= 0.0)
-      error->all(FLERR,"Illegal pair_style command");
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairREAX::coeff(int narg, char **arg)
-{
-  if (!allocated) allocate();
-
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure filename is ffield.reax
-
-  if (strcmp(arg[2],"ffield.reax") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if NULL
-  // NOTE: for now throw an error if NULL is used to disallow use with hybrid
-  //       qEq matrix solver needs to be modified to exclude atoms
-
-  for (int i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      error->all(FLERR,"Cannot currently use pair reax with pair hybrid");
-      continue;
-    }
-    map[i-2] = force->inumeric(FLERR,arg[i]);
-  }
-
-  int n = atom->ntypes;
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++) {
-      setflag[i][j] = 1;
-      count++;
-    }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairREAX::init_style()
-{
-  if (atom->tag_enable == 0)
-    error->all(FLERR,"Pair style reax requires atom IDs");
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style reax requires newton pair on");
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style reax requires atom attribute q");
-  if (strcmp(update->unit_style,"real") != 0 && comm->me == 0)
-    error->warning(FLERR,"Not using real units with pair reax");
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->newton = 2;
-
-  FORTRAN(readc, READC)();
-  FORTRAN(reaxinit, REAXINIT)();
-  FORTRAN(ffinpt, FFINPT)();
-  FORTRAN(tap7th, TAP7TH)();
-
-  // turn off read_in by fort.3 in REAX Fortran
-
-  int ngeofor_tmp = -1;
-  FORTRAN(setngeofor, SETNGEOFOR)(&ngeofor_tmp);
-  if (comm->me == 0) FORTRAN(readgeo, READGEO)();
-
-  // initial setup for cutoff radius of VLIST and BLIST in ReaxFF
-
-  double vlbora;
-
-  FORTRAN(getswb, GETSWB)(&swb);
-  cutmax=MAX(swb, hbcut);
-  rcutvsq=cutmax*cutmax;
-  FORTRAN(getvlbora, GETVLBORA)(&vlbora);
-  rcutbsq=vlbora*vlbora;
-
-  // parameters for charge equilibration from ReaxFF input, fort.4
-  // verify that no LAMMPS type to REAX type mapping was invalid
-
-  int nelements;
-  FORTRAN(getnso, GETNSO)(&nelements);
-
-  FORTRAN(getswa, GETSWA)(&swa);
-  double chi, eta, gamma;
-  for (int itype = 1; itype <= atom->ntypes; itype++) {
-    if (map[itype] < 1 || map[itype] > nelements)
-      error->all(FLERR,"Invalid REAX atom type");
-    chi = FORTRAN(cbkchb, CBKCHB).chi[map[itype]-1];
-    eta = FORTRAN(cbkchb, CBKCHB).eta[map[itype]-1];
-    gamma = FORTRAN(cbkchb, CBKCHB).gam[map[itype]-1];
-    param_list[itype].np = 5;
-    param_list[itype].rcutsq = cutmax;
-    param_list[itype].params[0] = chi;
-    param_list[itype].params[1] = eta;
-    param_list[itype].params[2] = gamma;
-    param_list[itype].params[3] = swa;
-    param_list[itype].params[4] = swb;
-  }
-
-  taper_setup();
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairREAX::init_one(int i, int j)
-{
-  return cutmax;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int PairREAX::pack_forward_comm(int n, int *list, double *buf,
-                                int pbc_flag, int *pbc)
-{
-  int i,j,m;
-
-  m = 0;
-
-  if (packflag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = FORTRAN(cbkabo, CBKABO).abo[j];
-    }
-
-  } else {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = wcg[j];
-    }
-  }
-
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::unpack_forward_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-
-  if (packflag == 0) {
-    for (i = first; i < last; i++)
-      FORTRAN(cbkabo, CBKABO).abo[i] = buf[m++];
-
-  } else {
-    for (i = first; i < last; i++)
-      wcg[i] = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int PairREAX::pack_reverse_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++)
-    buf[m++] = wcg[i];
-
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::unpack_reverse_comm(int n, int *list, double *buf)
-{
-  int i,j,m;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    wcg[j] += buf[m++];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   charge equilibration routines
-------------------------------------------------------------------------- */
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::taper_setup()
-{
-  double swb2,swa2,swb3,swa3,d1,d7;
-
-  d1=swb-swa;
-  d7=pow(d1,7.0);
-  swa2=swa*swa;
-  swa3=swa2*swa;
-  swb2=swb*swb;
-  swb3=swb2*swb;
-
-  swc7=  20.0e0/d7;
-  swc6= -70.0e0*(swa+swb)/d7;
-  swc5=  84.0e0*(swa2+3.0e0*swa*swb+swb2)/d7;
-  swc4= -35.0e0*(swa3+9.0e0*swa2*swb+9.0e0*swa*swb2+swb3)/d7;
-  swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7;
-  swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7;
-  swc1= 140.0e0*swa3*swb3/d7;
-  swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2-
-        7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7;
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairREAX::taper_E(const double &r, const double &r2)
-{
-  double r3=r2*r;
-  return swc7*r3*r3*r+swc6*r3*r3+swc5*r3*r2+swc4*r2*r2+swc3*r3+swc2*r2+
-     swc1*r+swc0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairREAX::taper_F(const double &r, const double &r2)
-{
-  double r3=r2*r;
-  return 7.0e0*swc7*r3*r3+6.0e0*swc6*r3*r2+5.0e0*swc5*r2*r2+
-    4.0e0*swc4*r3+3.0e0*swc3*r2+2.0e0*swc2*r+swc1;
-}
-
-/* ----------------------------------------------------------------------
-   compute current charge distributions based on the charge equilibration
-------------------------------------------------------------------------- */
-
-void PairREAX::compute_charge(double &energy_charge_equilibration)
-{
-  double xitmp, yitmp, zitmp;
-  double xjtmp, yjtmp, zjtmp;
-  int itype, jtype, itag, jtag;
-  int ii, jj, i, j;
-  double delr2, delr_norm, gamt, hulp1, hulp2;
-  double delx, dely, delz;
-  double qsum,qi;
-  int nmatentries;
-  double sw;
-  int inum,jnum;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double *q = atom->q;
-  int *type = atom->type;
-  int *tag = atom->tag;
-
-  int nlocal = atom->nlocal;
-  int nghost = atom->nghost;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // realloc neighbor based arrays if necessary
-
-  int numneigh_total = 0;
-  for (ii = 0; ii < inum; ii++)
-    numneigh_total += numneigh[ilist[ii]];
-
-  if (numneigh_total + 2*nlocal > matmax) {
-    memory->destroy(aval);
-    memory->destroy(acol_ind);
-    matmax = numneigh_total + 2*nlocal;
-    memory->create(aval,matmax,"reax:aval");
-    memory->create(acol_ind,matmax,"reax:acol_ind");
-  }
-
-  // build linear system
-
-  nmatentries = 0;
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xitmp = x[i][0];
-    yitmp = x[i][1];
-    zitmp = x[i][2];
-    itype = type[i];
-    itag = tag[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    arow_ptr[i] = nmatentries;
-    aval[nmatentries] = 2.0*param_list[itype].params[1];
-    acol_ind[nmatentries] = i;
-    nmatentries++;
-
-    aval[nmatentries] = 1.0;
-    acol_ind[nmatentries] = nlocal + nghost;
-    nmatentries++;
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      xjtmp = x[j][0];
-      yjtmp = x[j][1];
-      zjtmp = x[j][2];
-      jtype = type[j];
-      jtag = tag[j];
-
-      delx = xitmp - xjtmp;
-      dely = yitmp - yjtmp;
-      delz = zitmp - zjtmp;
-
-      delr2 = delx*delx+dely*dely+delz*delz;
-
-      // avoid counting local-ghost pair twice since
-      // ReaxFF uses half neigh list with newton off
-
-      if (j >= nlocal) {
-        if (itag > jtag) {
-          if ((itag+jtag) % 2 == 0) continue;
-        } else if (itag < jtag) {
-          if ((itag+jtag) % 2 == 1) continue;
-        } else {
-          if (zjtmp < zitmp) continue;
-          if (zjtmp == zitmp && yjtmp < yitmp) continue;
-          if (zjtmp == zitmp && yjtmp == yitmp && xjtmp < xitmp) continue;
-        }
-      }
-
-      // rcutvsq = cutmax*cutmax, in ReaxFF
-
-      if (delr2 <= rcutvsq) {
-        gamt = sqrt(param_list[itype].params[2]*param_list[jtype].params[2]);
-        delr_norm = sqrt(delr2);
-        sw = taper_E(delr_norm, delr2);
-        hulp1=(delr_norm*delr2+(1.0/(gamt*gamt*gamt)));
-        hulp2=sw*14.40/cbrt(hulp1);
-        aval[nmatentries] = hulp2;
-        acol_ind[nmatentries] = j;
-        nmatentries++;
-      }
-    }
-  }
-
-  // in this case, we don't use Midpoint method
-  // so, we don't need to consider ghost-ghost interactions
-  // but, need to fill the arow_ptr[] arrays for the ghost atoms
-
-  for (i = nlocal; i < nlocal+nghost; i++)
-    arow_ptr[i] = nmatentries;
-  arow_ptr[nlocal+nghost] = nmatentries;
-
-  // add rhs matentries to linear system
-
-  for (ii =0; ii<inum; ii++) {
-    i = ilist[ii];
-    itype = type[i];
-    elcvec[i] = -param_list[itype].params[0];
-  }
-
-  for (i = nlocal; i < nlocal+nghost; i++) elcvec[i] = 0.0;
-
-  // assign current charges to charge vector
-
-  qsum = 0.0;
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qi = q[i];
-    ch[i] = qi;
-    if (i < nlocal) qsum += qi;
-  }
-
-  for (i = nlocal; i < nlocal+nghost; i++) {
-    qi = q[i];
-    ch[i] = qi;
-  }
-
-  double qtot;
-  MPI_Allreduce(&qsum,&qtot,1,MPI_DOUBLE,MPI_SUM,world);
-  elcvec[nlocal+nghost] = 0.0;
-  ch[nlocal+nghost] = chpot;
-
-  // solve the linear system using CG sover
-
-  charge_reax(nlocal,nghost,ch,aval,acol_ind,arow_ptr,elcvec);
-
-  // calculate the charge equilibration energy
-
-  energy_charge_equilibration = 0;
-
-  // have already updated charge distributions for the current structure
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    itype = type[i];
-
-    // 23.02 is the ReaxFF conversion from eV to kcal/mol
-    // should really use constants.evfactor ~23.06
-    // but that would break consistency with serial ReaxFF code
-    // NOTE: this hard-wired real units
-    //       if want other units would have to change params[] in file
-
-    qi = 23.02 * (param_list[itype].params[0]*ch[i]+
-                  param_list[itype].params[1]*ch[i]*ch[i]);
-    energy_charge_equilibration += qi;
-    if (eflag_atom) eatom[i] += qi;
-  }
-
-  // copy charge vector back to particles from the calculated values
-
-  for (i = 0; i < nlocal+nghost; i++) q[i] = ch[i];
-  chpot = ch[nlocal+nghost];
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairREAX::charge_reax(const int & nlocal, const int & nghost,
-                           double ch[], double aval[], int acol_ind[],
-                           int arow_ptr[], double elcvec[])
-{
-  cg_solve(nlocal,nghost,aval,acol_ind,arow_ptr,ch,elcvec);
-}
-
-/* ----------------------------------------------------------------------
-   CG solver for linear systems
-------------------------------------------------------------------------- */
-
-void PairREAX::cg_solve(const int & nlocal, const int & nghost,
-                        double aval[], int acol_ind[], int arow_ptr[],
-                        double x[], double b[])
-{
-  double one, rho, rho_old, alpha, beta, gamma;
-  int iter, maxiter;
-  int n;
-  double sumtmp;
-
-  // parallel CG method by A. P. Thompson
-  // distributed (partial) vectors: b, r, q, A
-  // accumulated (full) vectors: x, w, p
-  // r = b-A.x
-  // w = r            (ReverseComm + Comm)
-
-  double *r = rcg;
-  double *w = wcg;
-  double *p = pcg;
-  double *p_old = poldcg;
-  double *q = qcg;
-
-  n = nlocal+nghost+1;
-
-  one = 1.0;
-  maxiter = 100;
-
-  for (int i = 0; i < n; i++) w[i] = 0;
-
-  // construct r = b-Ax
-
-  sparse_product(n, nlocal, nghost, aval, acol_ind, arow_ptr, x, r);
-
-  // not using BLAS library
-
-  for (int i=0; i<n; i++) {
-    r[i] = b[i] - r[i];
-    w[i] = r[i];
-  }
-
-  packflag = 1;
-  comm->reverse_comm_pair(this);
-  comm->forward_comm_pair(this);
-
-  MPI_Allreduce(&w[n-1], &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world);
-  w[n-1] = sumtmp;
-  rho_old = one;
-
-  for (iter = 1; iter < maxiter; iter++) {
-    rho = 0.0;
-    for (int i=0; i<nlocal; i++) rho += w[i]*w[i];
-
-    MPI_Allreduce(&rho, &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world);
-    rho = sumtmp + w[n-1]*w[n-1];
-    if (rho < precision) break;
-
-    for (int i = 0; i<n; i++) p[i] = w[i];
-
-    if (iter > 1) {
-      beta = rho/rho_old;
-      for (int i = 0; i<n; i++) p[i] += beta*p_old[i];
-    }
-
-    sparse_product(n, nlocal, nghost, aval, acol_ind, arow_ptr, p, q);
-
-    gamma = 0.0;
-    for (int i=0; i<n; i++) gamma += p[i]*q[i];
-    MPI_Allreduce(&gamma, &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world);
-
-    gamma = sumtmp;
-    alpha = rho/gamma;
-
-    for (int i=0; i<n; i++) {
-      x[i] += alpha*p[i];
-      r[i] -= alpha*q[i];
-      w[i] = r[i];
-    }
-
-    comm->reverse_comm_pair(this);
-    comm->forward_comm_pair(this);
-
-    MPI_Allreduce(&w[n-1], &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world);
-    w[n-1] = sumtmp;
-
-    for (int i=0; i<n; i++) p_old[i] = p[i];
-    rho_old = rho;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   sparse maxtrix operations
-------------------------------------------------------------------------- */
-
-void PairREAX::sparse_product(const int &n, const int &nlocal,
-                              const int &nghost,
-                              double aval[], int acol_ind[], int arow_ptr[],
-                              double *x, double *r)
-{
-  int i,j,jj;
-
-  for (i=0; i<n; i++) r[i] = 0.0;
-
-  for (i=0; i<nlocal; i++) {
-    r[i] += aval[arow_ptr[i]]*x[i];
-    for (j=arow_ptr[i]+1; j<arow_ptr[i+1]; j++) {
-      jj = acol_ind[j];
-      r[i] += aval[j]*x[jj];
-      r[jj] += aval[j]*x[i];
-    }
-  }
-
-  for (i=nlocal; i<nlocal+nghost; i++)
-    for (j=arow_ptr[i]; j<arow_ptr[i+1]; j++) {
-      jj = acol_ind[j];
-      r[i] += aval[j]*x[jj];
-      r[jj] += aval[j]*x[i];
-    }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local atom-based arrays
-------------------------------------------------------------------------- */
-
-double PairREAX::memory_usage()
-{
-  double bytes = nmax * sizeof(int);
-  bytes += 7 * nmax * sizeof(double);
-  bytes += matmax * sizeof(int);
-  bytes += matmax * sizeof(double);
-  return bytes;
-}
diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h
deleted file mode 100644
index 89a1762743..0000000000
--- a/src/REAX/pair_reax.h
+++ /dev/null
@@ -1,154 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(reax,PairREAX)
-
-#else
-
-#ifndef LMP_PAIR_REAX_H
-#define LMP_PAIR_REAX_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairREAX : public Pair {
- public:
-  PairREAX(class LAMMPS *);
-  ~PairREAX();
-
-  void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  double memory_usage();
-
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
-
- private:
-  double cutmax;
-  double rcutvsq,rcutbsq;
-  int iprune,ihb,ihbnew,itripstaball;
-  double hbcut,swb;
-  double swa;
-  double swc0, swc1, swc2, swc3, swc4, swc5, swc6, swc7;
-  double precision;
-  int packflag;
-
-  struct ff_params {
-    double rcutsq;
-    int np;
-    double *params;
-  };
-  ff_params *param_list;
-  int *map;
-
-  int nentries;
-  double chpot;
-  int *arow_ptr,*acol_ind;
-  double *ch,*elcvec;
-  double *rcg,*wcg,*pcg,*poldcg,*qcg;
-  double *aval;
-  int nmax,matmax;
-
-  void allocate();
-  void read_files(char *, char *);
-  void neigh_f2c(int, int *, int *, int **);
-  void neigh_c2f(int, int *, int *, int **);
-
-  void write_reax_positions();
-  void write_reax_vlist();
-  void read_reax_forces();
-  void read_reax_atom_virial();
-
-  void taper_setup();
-  double taper_E(const double &, const double &);
-  double taper_F(const double &, const double &);
-
-  void compute_charge(double &);
-  void sparse_product(const int &, const int &, const int &, double[],
-                      int[], int[], double[], double[]);
-  void cg_solve(const int &, const int &, double[], int[],
-                       int[], double[], double[]);
-  void charge_reax(const int &, const int &, double[],
-                   double[], int[], int[], double[]);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-W: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead
-
-UNDOCUMENTED
-
-E: Reax_defs.h setting for NATDEF is too small
-
-Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS.
-
-E: Reax_defs.h setting for NNEIGHMAXDEF is too small
-
-Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Cannot currently use pair reax with pair hybrid
-
-This is not yet supported.
-
-E: Pair style reax requires atom IDs
-
-This is a requirement to use the ReaxFF potential.
-
-E: Pair style reax requires newton pair on
-
-This is a requirement to use the ReaxFF potential.
-
-E: Pair style reax requires atom attribute q
-
-The atom style defined does not have this attribute.
-
-W: Not using real units with pair reax
-
-This is most likely an error, unless you have created your own ReaxFF
-parameter file in a different set of units.
-
-E: Invalid REAX atom type
-
-There is a mis-match between LAMMPS atom types and the elements
-listed in the ReaxFF force field file.
-
-U: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c
-
-Self-explanatory.
-
-*/
diff --git a/src/REAX/pair_reax_fortran.h b/src/REAX/pair_reax_fortran.h
deleted file mode 100644
index 5268fdcdf0..0000000000
--- a/src/REAX/pair_reax_fortran.h
+++ /dev/null
@@ -1,210 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-// machine-specific C++ -> Fortran calling syntax
-// It defines the FORTRAN macro for converting variable and function
-// names from FORTRAN to C. Different compilers do this in different
-// ways. The default is add an underscore to the lower case string.
-// Other definitions of the macro can be invoked by defining the
-// corresponding macro at compile time using -D e.g. -D_IBM
-
-// CONS(a,b) should return ab, the concatenation of its arguments.
-// If compiler is using strict ISO C standards, the ## works.
-// Otherwise try the old /**/ trick and test.
-// If that fails, you will need to figure out
-// a definition for the FORTRAN macro that works on your machine.
-
-#if  __STDC__
-#define CONS(a,b) a##b
-#elif defined(_IBM)
-#define CONS(a,b) a##b
-#else
-#define CONS(a,b) a/**/b
-#warning "The following declaration is a test of the CONS macro"
-#warning "If it fails, pair_reax_fortran.h must be modified by hand"
-static int my_apples_my_oranges = 1;
-static int my_applesoroanges = CONS(my_apples,_my_oranges);
-#endif
-
-
-#ifdef _IBM
-#define FORTRAN(lcname,ucname)  lcname
-#endif
-
-#ifdef _F2C_LINUX
-#define FORTRAN(lcname,ucname)  CONS(lcname,__)
-#endif
-
-#ifndef FORTRAN
-#define FORTRAN(lcname,ucname)  CONS(lcname,_)
-#endif
-
-// hard-wired array sizes set in Fortran library
-// accesses include file from Fortran library
-
-#include "reax_defs.h"
-
-class ReaxParams {
- public:
-  enum {nneighmax=NNEIGHMAXDEF,
-        nat=NATDEF,
-        nattot=NATTOTDEF,
-        nsort=NSORTDEF,
-        mbond=MBONDDEF,
-        nbomax=NBOMAXDEF,
-  };
-};
-
-// data structures corresponding to values in Fortran library
-
-extern "C" struct {
-  double abo[ReaxParams::nat];
-} FORTRAN(cbkabo,CBKABO);
-
-extern "C" struct {
-  double bo[ReaxParams::nbomax];
-} FORTRAN(cbkbo,CBKBO);
-
-extern "C" struct {
-  double c[3*ReaxParams::nat]; double cglobal[3*ReaxParams::nattot];
-  int itag[ReaxParams::nat];
-} FORTRAN(cbkc,CBKC);
-
-extern "C" struct {
-double ch[ReaxParams::nat];
-} FORTRAN(cbkch,CBKCH);
-
-extern "C" struct {
-  double chi[ReaxParams::nsort];
-  double eta[ReaxParams::nsort];
-  double gam[ReaxParams::nsort];
-} FORTRAN(cbkchb,CBKCHB);
-
-extern "C" struct {
-  double d[3*ReaxParams::nat]; double estrain[ReaxParams::nat];
-} FORTRAN(cbkd,CBKD);
-
-extern "C" struct {
-  double atomvirial[6*ReaxParams::nat];
-  double virial[6];
-  int Lvirial;
-  int Latomvirial;
-} FORTRAN(cbkvirial,CBKVIRIAL);
-
-extern "C" struct {
-  int ia[ReaxParams::nat*(ReaxParams::mbond+3)];
-  int iag[ReaxParams::nat*(ReaxParams::mbond+3)];
-} FORTRAN(cbkia,CBKIA);
-
-extern "C" struct {
-  double vlp[ReaxParams::nat];
-  double dvlpdsbo[ReaxParams::nat];
-} FORTRAN(cbklonpar,CBKLONPAR);
-
-extern "C" struct {
-  int nubon1[ReaxParams::nat*(ReaxParams::mbond)];
-  int nubon2[ReaxParams::nat*(ReaxParams::mbond)];
-} FORTRAN(cbknubon2,CBKNUBON2);
-
-extern "C" struct {
-  int nvl1[ReaxParams::nneighmax * ReaxParams::nat];
-  int nvl2[ReaxParams::nneighmax * ReaxParams::nat];
-  int nvpair;
-  int nvlself;
-} FORTRAN(cbkpairs,CBKPAIRS);
-
-extern "C" struct {
-  int nvlbo[ReaxParams::nneighmax * ReaxParams::nat];
-} FORTRAN(cbknvlbo,CBKNVLBO);
-
-extern "C" struct {
-  int nvlown[ReaxParams::nneighmax * ReaxParams::nat];
-} FORTRAN(cbknvlown,CBKNVLOWN);
-
-extern "C" struct {
-  char qa[20*ReaxParams::nattot+10];
-} FORTRAN(cbkqa,CBKQA);
-
-extern "C" struct {
-  double eb;
-  double eoop;
-  double epen;
-  double estrc;
-  double deda[3];
-  double pressu;
-  double efi;
-  double elp;
-  double emol;
-  double ea;
-  double eres;
-  double et;
-  double eradbo;
-  double ev;
-  double eco;
-  double ecoa;
-  double ehb;
-  double sw;
-  double ew;
-  double ep;
-  double ekin;
-} FORTRAN(cbkenergies,CBKENERGIES);
-
-extern "C" struct {
-  double tset;
-  double dseed;
-  double tempmd;
-  double ts2;
-  double ts22;
-  int nmolo;
-  int nmolo5;
-  int nbon;
-  int na;
-  int namov;
-  int na_local;
-} FORTRAN(rsmall,RSMALL);
-
-// external routines provided by Fortran library
-
-extern "C" void FORTRAN(readc,READC)();
-extern "C" void FORTRAN(reaxinit,REAXINIT)();
-extern "C" void FORTRAN(ffinpt,FFINPT)();
-extern "C" void FORTRAN(tap7th,TAP7TH)();
-extern "C" void FORTRAN(taper,TAPER)(double*,double*);
-extern "C" void FORTRAN(readgeo,READGEO)();
-extern "C" void FORTRAN(srtatom,SRTATOM)();
-extern "C" void FORTRAN(vlist,VLIST) ();
-extern "C" void FORTRAN(srtbon1,SRTBON1)(int*,int*,double*,int*,int*);
-extern "C" void FORTRAN(molec,MOLEC)();
-extern "C" void FORTRAN(encalc,ENCALC)();
-extern "C" void FORTRAN(getswb,GETSWB)(double*);
-extern "C" void FORTRAN(getswa,GETSWA)(double*);
-extern "C" void FORTRAN(getvrange,GET_VRANGE)(double*);
-extern "C" void FORTRAN(getnvlist,GET_NVLIST)(int*);
-extern "C" void FORTRAN(getvlbora,GETVLBORA)(double*);
-extern "C" void FORTRAN(cgsolve,CGSOLVE)
-  (int*,double*,int*,double*,double*,int*);
-extern "C" void FORTRAN(getnval,GETNVAL)(int*);
-extern "C" void FORTRAN(getntor,GETNTOR)(int*);
-extern "C" void FORTRAN(getnhb,GETNHB)(int*);
-extern "C" void FORTRAN(getnbonall,GETNBONALL)(int*);
-extern "C" void FORTRAN(getnneighmax,GETNNEIGHMAX)(int*);
-extern "C" void FORTRAN(getnat,GETNAT)(int*);
-extern "C" void FORTRAN(getnattot,GETNATTOT)(int*);
-extern "C" void FORTRAN(getnsort,GETNSORT)(int*);
-extern "C" void FORTRAN(getmbond,GETMBOND)(int*);
-extern "C" void FORTRAN(getnso,GETNSO)(int*);
-extern "C" void FORTRAN(setngeofor,SETNGEOFOR)(int*);
-extern "C" void FORTRAN(mdsav,MDSAV)(int*);
-extern "C" void FORTRAN(getnsbmax,GETNSBMAX)(int*);
-extern "C" void FORTRAN(getnsbma2,GETNSBMA2)(int*);
-extern "C" void FORTRAN(getcutof3,GETCUTOF3)(double*);

From a9c3b8aca0aafc34f07e4a04ed58f1fa5a6c1973 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:11:56 -0500
Subject: [PATCH 066/405] add reax to DEPRECATED pair style and state when it
 was removed from LAMMPS

---
 src/pair_deprecated.cpp | 4 ++++
 src/pair_deprecated.h   | 1 +
 2 files changed, 5 insertions(+)

diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index d8b3716341..5d05d4d739 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -48,6 +48,10 @@ void PairDeprecated::settings(int, char **)
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
+  if (strcmp(my_style,"reax") == 0) {
+    writemsg(lmp,"\nPair style 'reax' has been removed from LAMMPS "
+                    "after the 12 December 2018 version\n\n",1);
+
   if (strcmp(my_style,"DEPRECATED") == 0) {
     writemsg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n",0);
 
diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h
index 29d6efffaf..029ec5e6d4 100644
--- a/src/pair_deprecated.h
+++ b/src/pair_deprecated.h
@@ -14,6 +14,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(DEPRECATED,PairDeprecated)
+PairStyle(reax,PairDeprecated)
 
 #else
 

From 1de2f5fc01da48391fd04bb194bc89c4d6ea9029 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:12:29 -0500
Subject: [PATCH 067/405] make pair style `meam` an alias of `meam/c`

---
 src/USER-MEAMC/pair_meamc.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h
index 476a70dd04..a006e70bdb 100644
--- a/src/USER-MEAMC/pair_meamc.h
+++ b/src/USER-MEAMC/pair_meamc.h
@@ -14,6 +14,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(meam/c,PairMEAMC)
+PairStyle(meam,PairMEAMC)
 
 #else
 

From 3f49eb8515418da97b27fb6480fca5f9ebc3e4dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:14:03 -0500
Subject: [PATCH 068/405] remove meam and reax from build system

---
 cmake/CMakeLists.txt |  8 ++++----
 src/Makefile         | 10 +++++-----
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7ee1b7f521..bb3c6f37d1 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -171,7 +171,7 @@ set(LAMMPS_DEPS)
 set(LAMMPS_API_DEFINES)
 
 set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
-  KSPACE MANYBODY MC MEAM MESSAGE MISC MOLECULE PERI REAX REPLICA RIGID SHOCK
+  KSPACE MANYBODY MC MESSAGE MISC MOLECULE PERI REPLICA RIGID SHOCK
   SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD
   USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION
   USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD
@@ -191,11 +191,11 @@ endforeach()
 ######################################################
 # packages with special compiler needs or external libs
 ######################################################
-if(PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS)
+if(PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS)
   enable_language(Fortran)
 endif()
 
-if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS)
+if(PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS)
   enable_language(C)
 endif()
 
@@ -826,7 +826,7 @@ endforeach()
 ##############################################
 # add lib sources of (simple) enabled packages
 ############################################
-foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
+foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
   USER-QMMM)
   if(PKG_${SIMPLE_LIB})
     string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
diff --git a/src/Makefile b/src/Makefile
index 1fda92b2c4..c58d5bd9eb 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -53,9 +53,9 @@ endif
 # PACKEXT    = subset that require an external (downloaded) library
 
 PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
-	  granular kim kokkos kspace latte manybody mc meam message misc \
+	  granular kim kokkos kspace latte manybody mc message misc \
 	  molecule mpiio mscg opt peri poems \
-	  python qeq reax replica rigid shock snap spin srd voronoi
+	  python qeq replica rigid shock snap spin srd voronoi
 
 PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
 	   user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
@@ -65,15 +65,15 @@ PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
 	   user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \
 	   user-sdpd user-sph user-tally user-uef user-vtk
 
-PACKLIB = compress gpu kim kokkos latte meam message mpiio mscg poems \
-	  python reax voronoi \
+PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \
+	  python voronoi \
 	  user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
 	  user-netcdf user-plumed user-qmmm user-quip user-scafacos \
 	  user-smd user-vtk
 
 PACKSYS = compress mpiio python user-lb
 
-PACKINT = gpu kokkos meam message poems reax user-atc user-awpmd user-colvars
+PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars
 
 PACKEXT = kim latte mscg voronoi \
 	  user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \

From 93efe3e40e83ccb1d3906691368fd8bd87415cda Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 12:21:15 -0500
Subject: [PATCH 069/405] update docs for meam and meam/c pair style

---
 doc/src/pair_meam.txt | 22 +++++++++-------------
 1 file changed, 9 insertions(+), 13 deletions(-)

diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt
index b4893d1db1..b57339b180 100644
--- a/doc/src/pair_meam.txt
+++ b/doc/src/pair_meam.txt
@@ -6,18 +6,17 @@
 
 :line
 
-pair_style meam command :h3
 pair_style meam/c command :h3
 
 [Syntax:]
 
 pair_style style :pre
 
-style = {meam} or {meam/c}
+style = {meam/c}
 
 [Examples:]
 
-pair_style meam
+pair_style meam/c
 pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si
 pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni :pre
 
@@ -27,14 +26,16 @@ NOTE: The behavior of the MEAM potential for alloy systems has changed
 as of November 2010; see description below of the mixture_ref_t
 parameter
 
-Style {meam} computes pairwise interactions for a variety of materials
+Style {meam/c} computes pairwise interactions for a variety of materials
 using modified embedded-atom method (MEAM) potentials
 "(Baskes)"_#Baskes.  Conceptually, it is an extension to the original
 "EAM potentials"_pair_eam.html which adds angular forces.  It is
 thus suitable for modeling metals and alloys with fcc, bcc, hcp and
 diamond cubic structures, as well as covalently bonded materials like
-silicon and carbon. Style {meam/c} is a translation of the {meam} code
-from (mostly) Fortran to C++. It is functionally equivalent to {meam}.
+silicon and carbon. Style {meam/c} is a translation of the (now obsolete)
+{meam} code from Fortran to C++. It is functionally equivalent to {meam}
+but more efficient, and thus {meam} has been removed from LAMMPS after
+the 12 December 2018 release.
 
 In the MEAM formulation, the total energy E of a system of atoms is
 given by:
@@ -352,13 +353,8 @@ This pair style can only be used via the {pair} keyword of the
 
 [Restrictions:]
 
-The {meam} style is part of the MEAM package.  It is only enabled if
-LAMMPS was built with that package, which also requires the MEAM
-library be built and linked with LAMMPS.  The {meam/c} style is
-provided in the USER-MEAMC package. It is only enabled if LAMMPS was
-built with that package. In contrast to the {meam} style, {meam/c}
-does not require a separate library to be compiled and it can be
-instantiated multiple times in a "hybrid"_pair_hybrid.html pair style.
+The {meam/c} style is provided in the USER-MEAMC package. It is
+only enabled if LAMMPS was built with that package.
 See the "Build package"_Build_package.html doc page for more info.
 
 [Related commands:]

From dedc6cf20c512f29ebf71fc66f26736373b662de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 14:16:08 -0500
Subject: [PATCH 070/405] remove obsolete reax tools and rename pair_meam.txt
 to pair_meamc.txt

---
 doc/src/{pair_meam.txt => pair_meamc.txt} |   0
 tools/reax/bondConnectCheck.f90           | 232 -------
 tools/reax/bonds.reax                     | 784 ---------------------
 tools/reax/mol_fra.c                      | 801 ----------------------
 4 files changed, 1817 deletions(-)
 rename doc/src/{pair_meam.txt => pair_meamc.txt} (100%)
 delete mode 100644 tools/reax/bondConnectCheck.f90
 delete mode 100644 tools/reax/bonds.reax
 delete mode 100644 tools/reax/mol_fra.c

diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meamc.txt
similarity index 100%
rename from doc/src/pair_meam.txt
rename to doc/src/pair_meamc.txt
diff --git a/tools/reax/bondConnectCheck.f90 b/tools/reax/bondConnectCheck.f90
deleted file mode 100644
index feff1ed3ed..0000000000
--- a/tools/reax/bondConnectCheck.f90
+++ /dev/null
@@ -1,232 +0,0 @@
-!# DEC.9, 2010
-!# HLL
-!# NCSU
-!#
-!# This is a program to read the output from 'fix reax/bond', TPRD, Lammps
-!# The output is saved into file "bonds.reax", where each image is divided
-!# into three parts: 
-!# 
-!# (1) Head, 7 Lines;
-!# (2) Body, No._of_atom Lines;
-!# (3) Tail, 1 Line
-!# 
-!# The total number of images is related with the output frequence and number of iterations. 
-!# In this case, it is "number of iteration+1".
-!#
-!# Each line in Body part is made up of the following parameters:
-!# id, type, nb, id_1, id_2, ... id_nb, mol, bo_1, bo_2, ... bo_nb, abo, nlp, q
-!# abo = atomic bond order
-!# nlp = number of lone pairs
-!# q = atomic charge
-!#
-!# PLEASE DOUBLE CHECK YOUR OWN LAMMPS INPUT SCRIPT & OUTPUT AND MAKE CORRESPONDING CHSNGES
-
-program main
-implicit none
-
-integer I, J, K, L
-integer image, natom
-integer headline, tailline
-integer id, atype, nb, bd1, bd2, bd3, bd4, mol
-double precision bo1, bo2, bo3, bo4, abo, nlp, q
-
-open (unit=10, file='bonds.reax')
-
-open (unit=20, file='N129.txt', status='unknown')
-open (unit=21, file='N133.txt', status='unknown')
-open (unit=22, file='N137.txt', status='unknown')
-open (unit=23, file='N141.txt', status='unknown')
-open (unit=24, file='N145.txt', status='unknown')
-open (unit=25, file='N149.txt', status='unknown')
-open (unit=26, file='N153.txt', status='unknown')
-open (unit=27, file='N157.txt', status='unknown')
-
-open (unit=30, file='reactionRecord.txt', status='unknown')
-
-!# Make changes accordingly.
-image = 1
-headline = 7
-tailline = 1
-natom = 384
-
-do I = 1, image+1
-
-! Skip the head part
-  do J = 1, headline
-  read(10,*)
-  end do 
-  
-! Each image has 'natom' lines
-    do K = 1, natom
-    
-! read in the first three number each line to determine:
-! (1) what type of atom it is, atype
-! the correspondence in Lammps: 1-C, 2-H, 3-O, 4-N, 5-S
-! (2) how many bonds it has, nb
-! this 'nb' determines the following bond_link information & bond_order paramaters of the same line
-
-  read(10,*) id, atype, nb
-
-! TEST  
-! write(*,*) id, atype, nb
-  
-  if (atype .eq. 4) then 
-  
-  backspace 10
-  
-! Should have some easier way to replace this "IF", I am just toooo lazy.
-! Thanks to the fact that the maximum number of bonds is 4. ^-^
-!??? is it possible that nb = 0 ??? KEEP THAT IN MIND.
-
-  if (nb.eq.0) then 
-  
-  	read(10,*) id, atype, nb, mol, abo, nlp, q
-
-  	if (id .eq. 129) then 
-  	write(20, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 133) then 
-  	write(21, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 137) then 
-  	write(22, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 141) then 
-  	write(23, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 145) then 
-  	write(24, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 149) then 
-  	write(25, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 153) then 
-  	write(26, 200) id, atype, nb, mol, abo, nlp, q
-  	elseif (id .eq. 157) then 
-  	write(27, 200) id, atype, nb, mol, abo, nlp, q
-  	200 format(4I4, 3f14.3)
-    endif 
-    
-! If bd .ne. 3, it measn reaction is happening to Nitrogen atom.
-    write (30, 300)  I, id, atype, nb, mol, abo, nlp, q
-    300 format(5I4, 3f14.3)
-
-    
-  elseif (nb.eq.1) then
-  
-    read(10,*) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-
-   	if (id .eq. 129) then 
-  	write(20, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 133) then 
-  	write(21, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 137) then 
-  	write(22, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 141) then 
-  	write(23, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 145) then 
-  	write(24, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 149) then 
-  	write(25, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 153) then 
-  	write(26, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	elseif (id .eq. 157) then 
-  	write(27, 201) id, atype, nb, bd1, mol, bo1, abo, nlp, q
-  	201 format(5I4, 4f14.3) 
-  	endif 
-  	
- ! If bd .ne. 3, it measn reaction is happening to Nitrogen atom.
-    write (30, 301)  I, id, atype, nb, bd1, mol, bo1, abo, nlp, q
-    301 format(6I4, 4f14.3)
-    
-  elseif (nb.eq.2) then
-  
-    read(10,*) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  
-   	if (id .eq. 129) then 
-  	write(20, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 133) then 
-  	write(21, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 137) then 
-  	write(22, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 141) then 
-  	write(23, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 145) then 
-  	write(24, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 149) then 
-  	write(25, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 153) then 
-  	write(26, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	elseif (id .eq. 157) then 
-  	write(27, 202) id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-  	202 format(6I4, 5f14.3) 
-  	endif 
-  	
-! If bd .ne. 3, it measn reaction is happening to Nitrogen atom.
-    write (30, 302)  I, id, atype, nb, bd1, bd2, mol, bo1, bo2, abo, nlp, q
-    302 format(7I4, 5f14.3)
-  	
-  elseif (nb.eq.3) then
-  
-    read(10,*) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-
-  
-   	if (id .eq. 129) then 
-  	write(20, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 133) then 
-  	write(21, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 137) then 
-  	write(22, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 141) then 
-  	write(23, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 145) then 
-  	write(24, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 149) then 
-  	write(25, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	elseif (id .eq. 153) then 
-  	write(26, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bd3, abo, nlp, q
-  	elseif (id .eq. 157) then 
-  	write(27, 203) id, atype, nb, bd1, bd2, bd3, mol, bo1, bo2, bo3, abo, nlp, q
-  	203 format(7I4, 6f14.3) 
-    endif 
-  
- elseif (nb.eq.4) then
- 
-   	read(10,*) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-
-   	if (id .eq. 129) then 
-  	write(20, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 133) then 
-  	write(21, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 137) then 
-  	write(22, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 141) then 
-  	write(23, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 145) then 
-  	write(24, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 149) then 
-  	write(25, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	elseif (id .eq. 153) then 
-  	write(26, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bd3, bo4, abo, nlp, q
-  	elseif (id .eq. 157) then 
-  	write(27, 204) id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-  	204 format(8I4, 7f14.3) 
-    endif
-    
-! If bd .ne. 3, it measn reaction is happening to Nitrogen atom.
-    write (30, 304)  I, id, atype, nb, bd1, bd2, bd3, bd4, mol, bo1, bo2, bo3, bo4, abo, nlp, q
-    304 format(9I4, 7f14.3)
-
-! Corresponding to "if (nb.eq.0) then "
- 
-  endif
-  
-! Corresponding to "if (atype .eq. 4) then"
-  endif
-  
-   
-  enddo
-  
-  do L =1,tailline
-  read(10,*)
-  enddo
-  
-  enddo
-  
-  end program main
-  
-  
diff --git a/tools/reax/bonds.reax b/tools/reax/bonds.reax
deleted file mode 100644
index 4c7af471ba..0000000000
--- a/tools/reax/bonds.reax
+++ /dev/null
@@ -1,784 +0,0 @@
-# Timestep 0 
-# 
-# Number of particles 384 
-# 
-# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 
-# Particle connection table and bond orders 
-# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q 
- 1 1 3 2 6 13 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 2 1 3 1 3 14 0         1.324         1.345         1.300         3.969         0.000         0.193
- 3 1 3 2 4 15 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 4 1 3 3 5 16 0         1.336         1.306         1.324         3.967         0.000         0.196
- 5 1 3 4 6 17 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 6 1 3 1 5 18 0         1.332         1.317         1.318         3.967         0.000         0.191
- 7 2 1 14 0         0.873         1.075         0.000         0.366
- 8 2 1 14 0         0.897         1.056         0.000         0.386
- 9 2 1 16 0         0.905         1.051         0.000         0.379
- 10 2 2 16 23 0         0.838         0.267         1.105         0.000         0.385
- 11 2 2 18 24 0         0.868         0.216         1.083         0.000         0.377
- 12 2 1 18 0         0.881         1.069         0.000         0.386
- 13 4 3 1 20 19 0         1.109         1.198         1.197         3.504         0.165         0.344
- 14 4 3 2 7 8 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 15 4 3 3 21 22 0         1.083         1.211         1.214         3.508         0.160         0.371
- 16 4 3 4 9 10 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 17 4 3 5 23 24 0         1.143         1.171         1.190         3.504         0.165         0.341
- 18 4 3 6 11 12 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 19 3 1 13 0         1.197         1.393         2.000        -0.381
- 20 3 1 13 0         1.198         1.407         2.000        -0.413
- 21 3 1 15 0         1.211         1.378         2.000        -0.375
- 22 3 1 15 0         1.214         1.368         2.000        -0.399
- 23 3 2 10 17 0         0.267         1.171         1.446         2.000        -0.388
- 24 3 2 11 17 0         0.216         1.190         1.413         2.000        -0.411
- 25 1 3 30 26 37 0         1.332         1.324         1.109         3.767         0.000        -0.073
- 26 1 3 25 27 38 0         1.324         1.345         1.300         3.969         0.000         0.193
- 27 1 3 26 28 39 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 28 1 3 27 29 40 0         1.336         1.306         1.324         3.967         0.000         0.196
- 29 1 3 28 30 41 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 30 1 3 25 29 42 0         1.332         1.317         1.318         3.967         0.000         0.191
- 31 2 1 38 0         0.873         1.075         0.000         0.366
- 32 2 1 38 0         0.897         1.056         0.000         0.386
- 33 2 1 40 0         0.905         1.051         0.000         0.379
- 34 2 2 47 40 0         0.267         0.838         1.105         0.000         0.385
- 35 2 2 42 48 0         0.868         0.216         1.083         0.000         0.377
- 36 2 1 42 0         0.881         1.069         0.000         0.386
- 37 4 3 25 43 44 0         1.109         1.197         1.198         3.504         0.165         0.344
- 38 4 3 26 32 31 0         1.300         0.897         0.873         3.070         0.966        -0.469
- 39 4 3 27 45 46 0         1.083         1.211         1.214         3.508         0.160         0.371
- 40 4 3 28 33 34 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 41 4 3 29 47 48 0         1.143         1.171         1.190         3.504         0.165         0.341
- 42 4 3 30 35 36 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 43 3 1 37 0         1.197         1.393         2.000        -0.381
- 44 3 1 37 0         1.198         1.407         2.000        -0.413
- 45 3 1 39 0         1.211         1.378         2.000        -0.375
- 46 3 1 39 0         1.214         1.368         2.000        -0.399
- 47 3 2 34 41 0         0.267         1.171         1.446         2.000        -0.388
- 48 3 2 35 41 0         0.216         1.190         1.413         2.000        -0.411
- 49 1 3 50 54 61 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 50 1 3 49 51 62 0         1.324         1.345         1.300         3.969         0.000         0.193
- 51 1 3 50 52 63 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 52 1 3 51 53 64 0         1.336         1.306         1.324         3.967         0.000         0.196
- 53 1 3 52 54 65 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 54 1 3 49 53 66 0         1.332         1.317         1.318         3.967         0.000         0.191
- 55 2 1 62 0         0.873         1.075         0.000         0.366
- 56 2 1 62 0         0.897         1.056         0.000         0.386
- 57 2 1 64 0         0.905         1.051         0.000         0.379
- 58 2 2 64 71 0         0.838         0.267         1.105         0.000         0.385
- 59 2 2 66 72 0         0.868         0.216         1.083         0.000         0.377
- 60 2 1 66 0         0.881         1.069         0.000         0.386
- 62 4 3 50 55 56 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 63 4 3 51 69 70 0         1.083         1.211         1.214         3.508         0.160         0.371
- 64 4 3 52 57 58 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 65 4 3 53 71 72 0         1.143         1.171         1.190         3.504         0.165         0.341
- 66 4 3 54 59 60 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 69 3 1 63 0         1.211         1.378         2.000        -0.375
- 70 3 1 63 0         1.214         1.368         2.000        -0.399
- 71 3 2 58 65 0         0.267         1.171         1.446         2.000        -0.388
- 72 3 2 59 65 0         0.216         1.190         1.413         2.000        -0.411
- 73 1 3 78 74 85 0         1.332         1.324         1.109         3.767         0.000        -0.073
- 74 1 3 73 75 86 0         1.324         1.345         1.300         3.969         0.000         0.193
- 75 1 3 74 76 87 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 76 1 3 75 77 88 0         1.336         1.306         1.324         3.967         0.000         0.196
- 77 1 3 76 78 89 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 78 1 3 73 77 90 0         1.332         1.317         1.318         3.967         0.000         0.191
- 79 2 1 86 0         0.873         1.075         0.000         0.366
- 80 2 1 86 0         0.897         1.056         0.000         0.386
- 81 2 1 88 0         0.905         1.051         0.000         0.379
- 82 2 2 95 88 0         0.267         0.838         1.105         0.000         0.385
- 83 2 2 90 96 0         0.868         0.216         1.083         0.000         0.377
- 84 2 1 90 0         0.881         1.069         0.000         0.386
- 85 4 3 73 91 92 0         1.109         1.197         1.198         3.504         0.165         0.344
- 86 4 3 74 80 79 0         1.300         0.897         0.873         3.070         0.966        -0.469
- 87 4 3 75 93 94 0         1.083         1.211         1.214         3.508         0.160         0.371
- 88 4 3 76 81 82 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 89 4 3 77 95 96 0         1.143         1.171         1.190         3.504         0.165         0.341
- 90 4 3 78 83 84 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 91 3 1 85 0         1.197         1.393         2.000        -0.381
- 92 3 1 85 0         1.198         1.407         2.000        -0.413
- 93 3 1 87 0         1.211         1.378         2.000        -0.375
- 94 3 1 87 0         1.214         1.368         2.000        -0.399
- 95 3 2 82 89 0         0.267         1.171         1.446         2.000        -0.388
- 96 3 2 83 89 0         0.216         1.190         1.413         2.000        -0.411
- 97 1 3 98 102 109 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 98 1 3 97 99 110 0         1.324         1.345         1.300         3.969         0.000         0.193
- 99 1 3 98 100 111 0         1.345         1.337         1.083         3.767         0.000        -0.060
- 100 1 3 99 101 112 0         1.337         1.306         1.324         3.967         0.000         0.196
- 101 1 3 100 113 102 0         1.306         1.143         1.317         3.769         0.000        -0.063
- 102 1 3 97 101 114 0         1.332         1.317         1.318         3.967         0.000         0.191
- 103 2 1 110 0         0.873         1.075         0.000         0.366
- 104 2 1 110 0         0.897         1.056         0.000         0.386
- 105 2 1 112 0         0.905         1.051         0.000         0.379
- 106 2 2 119 112 0         0.267         0.838         1.105         0.000         0.385
- 107 2 2 114 120 0         0.868         0.216         1.083         0.000         0.377
- 108 2 1 114 0         0.881         1.069         0.000         0.386
- 109 4 3 116 97 115 0         1.198         1.109         1.197         3.504         0.165         0.344
- 110 4 3 103 104 98 0         0.873         0.897         1.300         3.070         0.966        -0.469
- 111 4 3 99 117 118 0         1.083         1.211         1.214         3.508         0.160         0.371
- 112 4 3 100 105 106 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 113 4 3 101 119 120 0         1.143         1.171         1.190         3.504         0.165         0.341
- 114 4 3 102 107 108 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 115 3 1 109 0         1.197         1.393         2.000        -0.381
- 116 3 1 109 0         1.198         1.407         2.000        -0.413
- 117 3 1 111 0         1.211         1.378         2.000        -0.375
- 118 3 1 111 0         1.214         1.368         2.000        -0.399
- 119 3 2 106 113 0         0.267         1.171         1.446         2.000        -0.388
- 120 3 2 107 113 0         0.216         1.190         1.413         2.000        -0.411
- 121 1 3 126 122 133 0         1.332         1.324         1.109         3.767         0.000        -0.073
- 122 1 3 121 123 134 0         1.324         1.345         1.300         3.969         0.000         0.193
- 123 1 3 122 124 135 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 124 1 3 123 125 136 0         1.336         1.306         1.324         3.967         0.000         0.196
- 125 1 3 124 126 137 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 126 1 3 121 125 138 0         1.332         1.317         1.318         3.967         0.000         0.191
- 127 2 1 134 0         0.873         1.075         0.000         0.366
- 128 2 1 134 0         0.897         1.056         0.000         0.386
- 129 2 1 136 0         0.905         1.051         0.000         0.379
- 130 2 2 143 136 0         0.267         0.838         1.105         0.000         0.385
- 131 2 2 138 144 0         0.868         0.216         1.083         0.000         0.377
- 132 2 1 138 0         0.881         1.069         0.000         0.386
- 133 4 3 121 139 140 0         1.109         1.197         1.198         3.504         0.165         0.344
- 134 4 3 122 127 128 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 135 4 3 123 141 142 0         1.083         1.211         1.214         3.508         0.160         0.371
- 136 4 3 124 129 130 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 137 4 3 125 143 144 0         1.143         1.171         1.190         3.504         0.165         0.341
- 138 4 3 126 131 132 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 139 3 1 133 0         1.197         1.393         2.000        -0.381
- 140 3 1 133 0         1.198         1.407         2.000        -0.413
- 141 3 1 135 0         1.211         1.378         2.000        -0.375
- 142 3 1 135 0         1.214         1.368         2.000        -0.399
- 143 3 2 130 137 0         0.267         1.171         1.446         2.000        -0.388
- 144 3 2 131 137 0         0.216         1.190         1.413         2.000        -0.411
- 145 1 3 146 150 157 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 146 1 3 145 147 158 0         1.324         1.345         1.300         3.969         0.000         0.193
- 147 1 3 146 148 159 0         1.345         1.337         1.083         3.767         0.000        -0.060
- 148 1 3 147 149 160 0         1.337         1.306         1.324         3.967         0.000         0.196
- 149 1 3 148 161 150 0         1.306         1.143         1.317         3.769         0.000        -0.063
- 150 1 3 145 149 162 0         1.332         1.317         1.318         3.967         0.000         0.191
- 151 2 1 158 0         0.873         1.075         0.000         0.366
- 152 2 1 158 0         0.897         1.056         0.000         0.386
- 153 2 1 160 0         0.905         1.051         0.000         0.379
- 154 2 2 167 160 0         0.267         0.838         1.105         0.000         0.385
- 155 2 2 168 162 0         0.216         0.868         1.083         0.000         0.377
- 156 2 1 162 0         0.881         1.069         0.000         0.386
- 158 4 3 151 152 146 0         0.873         0.897         1.300         3.070         0.966        -0.469
- 159 4 3 147 165 166 0         1.083         1.211         1.214         3.508         0.160         0.371
- 160 4 3 148 153 154 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 161 4 3 149 167 168 0         1.143         1.171         1.190         3.504         0.165         0.341
- 162 4 3 150 155 156 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 165 3 1 159 0         1.211         1.378         2.000        -0.375
- 166 3 1 159 0         1.214         1.368         2.000        -0.399
- 167 3 2 154 161 0         0.267         1.171         1.446         2.000        -0.388
- 168 3 2 155 161 0         0.216         1.190         1.413         2.000        -0.411
- 169 1 3 174 170 181 0         1.332         1.324         1.109         3.767         0.000        -0.073
- 170 1 3 169 171 182 0         1.324         1.345         1.300         3.969         0.000         0.193
- 171 1 3 170 172 183 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 172 1 3 171 173 184 0         1.336         1.306         1.324         3.967         0.000         0.196
- 173 1 3 172 174 185 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 174 1 3 169 173 186 0         1.332         1.317         1.318         3.967         0.000         0.191
- 175 2 1 182 0         0.873         1.075         0.000         0.366
- 176 2 1 182 0         0.897         1.056         0.000         0.386
- 177 2 1 184 0         0.905         1.051         0.000         0.379
- 178 2 2 191 184 0         0.267         0.838         1.105         0.000         0.385
- 179 2 2 186 192 0         0.868         0.216         1.083         0.000         0.377
- 180 2 1 186 0         0.881         1.069         0.000         0.386
- 181 4 3 169 187 188 0         1.109         1.197         1.198         3.504         0.165         0.344
- 182 4 3 170 175 176 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 183 4 3 171 189 190 0         1.083         1.211         1.214         3.508         0.160         0.371
- 184 4 3 172 177 178 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 185 4 3 173 191 192 0         1.143         1.171         1.190         3.504         0.165         0.341
- 186 4 3 174 179 180 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 187 3 1 181 0         1.197         1.393         2.000        -0.381
- 188 3 1 181 0         1.198         1.407         2.000        -0.413
- 189 3 1 183 0         1.211         1.378         2.000        -0.375
- 190 3 1 183 0         1.214         1.368         2.000        -0.399
- 191 3 2 178 185 0         0.267         1.171         1.446         2.000        -0.388
- 192 3 2 179 185 0         0.216         1.190         1.413         2.000        -0.411
- 193 1 3 194 198 205 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 194 1 3 193 195 206 0         1.324         1.345         1.300         3.969         0.000         0.193
- 195 1 3 194 196 207 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 196 1 3 195 197 208 0         1.336         1.306         1.324         3.967         0.000         0.196
- 197 1 3 196 198 209 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 198 1 3 193 197 210 0         1.332         1.317         1.318         3.967         0.000         0.191
- 199 2 1 206 0         0.873         1.075         0.000         0.366
- 200 2 1 206 0         0.897         1.056         0.000         0.386
- 201 2 1 208 0         0.905         1.051         0.000         0.379
- 202 2 2 208 215 0         0.838         0.267         1.105         0.000         0.385
- 203 2 2 210 216 0         0.868         0.216         1.083         0.000         0.377
- 204 2 1 210 0         0.881         1.069         0.000         0.386
- 205 4 3 212 193 211 0         1.198         1.109         1.197         3.504         0.165         0.344
- 206 4 3 199 200 194 0         0.873         0.897         1.300         3.070         0.966        -0.469
- 207 4 3 195 213 214 0         1.083         1.211         1.214         3.508         0.160         0.371
- 208 4 3 196 201 202 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 209 4 3 197 215 216 0         1.143         1.171         1.190         3.504         0.165         0.341
- 210 4 3 198 203 204 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 211 3 1 205 0         1.197         1.393         2.000        -0.381
- 212 3 1 205 0         1.198         1.407         2.000        -0.413
- 213 3 1 207 0         1.211         1.378         2.000        -0.375
- 214 3 1 207 0         1.214         1.368         2.000        -0.399
- 215 3 2 202 209 0         0.267         1.171         1.446         2.000        -0.388
- 216 3 2 203 209 0         0.216         1.190         1.413         2.000        -0.411
- 217 1 3 218 222 229 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 218 1 3 217 219 230 0         1.324         1.345         1.300         3.969         0.000         0.193
- 219 1 3 218 220 231 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 220 1 3 219 221 232 0         1.336         1.306         1.324         3.967         0.000         0.196
- 221 1 3 220 222 233 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 222 1 3 217 221 234 0         1.332         1.317         1.318         3.967         0.000         0.191
- 223 2 1 230 0         0.873         1.075         0.000         0.366
- 224 2 1 230 0         0.897         1.056         0.000         0.386
- 225 2 1 232 0         0.905         1.051         0.000         0.379
- 226 2 2 239 232 0         0.267         0.838         1.105         0.000         0.385
- 227 2 2 234 240 0         0.868         0.216         1.083         0.000         0.377
- 228 2 1 234 0         0.881         1.069         0.000         0.386
- 229 4 3 217 235 236 0         1.109         1.197         1.198         3.504         0.165         0.344
- 230 4 3 218 223 224 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 231 4 3 219 237 238 0         1.083         1.211         1.214         3.508         0.160         0.371
- 232 4 3 225 226 220 0         0.905         0.838         1.324         3.068         0.968        -0.443
- 233 4 3 221 239 240 0         1.143         1.171         1.190         3.504         0.165         0.341
- 234 4 3 222 227 228 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 235 3 1 229 0         1.197         1.393         2.000        -0.381
- 236 3 1 229 0         1.198         1.407         2.000        -0.413
- 237 3 1 231 0         1.211         1.378         2.000        -0.375
- 238 3 1 231 0         1.214         1.368         2.000        -0.399
- 239 3 2 233 226 0         1.171         0.267         1.446         2.000        -0.388
- 240 3 2 227 233 0         0.216         1.190         1.413         2.000        -0.411
- 241 1 3 242 246 253 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 242 1 3 241 243 254 0         1.324         1.345         1.300         3.969         0.000         0.193
- 243 1 3 242 244 255 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 244 1 3 243 245 256 0         1.336         1.306         1.324         3.967         0.000         0.196
- 245 1 3 244 246 257 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 246 1 3 241 245 258 0         1.332         1.317         1.318         3.967         0.000         0.191
- 247 2 1 254 0         0.873         1.075         0.000         0.366
- 248 2 1 254 0         0.897         1.056         0.000         0.386
- 249 2 1 256 0         0.905         1.051         0.000         0.379
- 250 2 2 256 263 0         0.838         0.267         1.105         0.000         0.385
- 251 2 2 258 264 0         0.868         0.216         1.083         0.000         0.377
- 252 2 1 258 0         0.881         1.069         0.000         0.386
- 254 4 3 247 248 242 0         0.873         0.897         1.300         3.070         0.966        -0.469
- 255 4 3 243 261 262 0         1.083         1.211         1.214         3.508         0.160         0.371
- 256 4 3 244 249 250 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 257 4 3 245 263 264 0         1.143         1.171         1.190         3.504         0.165         0.341
- 258 4 3 246 251 252 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 261 3 1 255 0         1.211         1.378         2.000        -0.375
- 262 3 1 255 0         1.214         1.368         2.000        -0.399
- 263 3 2 250 257 0         0.267         1.171         1.446         2.000        -0.388
- 264 3 2 251 257 0         0.216         1.190         1.413         2.000        -0.411
- 265 1 3 266 270 277 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 266 1 3 265 267 278 0         1.324         1.345         1.300         3.969         0.000         0.193
- 267 1 3 266 268 279 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 268 1 3 267 269 280 0         1.336         1.306         1.324         3.967         0.000         0.196
- 269 1 3 268 270 281 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 270 1 3 265 269 282 0         1.332         1.317         1.318         3.967         0.000         0.191
- 271 2 1 278 0         0.873         1.075         0.000         0.366
- 272 2 1 278 0         0.897         1.056         0.000         0.386
- 273 2 1 280 0         0.905         1.051         0.000         0.379
- 274 2 2 287 280 0         0.267         0.838         1.105         0.000         0.385
- 275 2 2 282 288 0         0.868         0.216         1.083         0.000         0.377
- 276 2 1 282 0         0.881         1.069         0.000         0.386
- 277 4 3 265 283 284 0         1.109         1.197         1.198         3.504         0.165         0.344
- 278 4 3 266 271 272 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 279 4 3 267 285 286 0         1.083         1.211         1.214         3.508         0.160         0.371
- 280 4 3 273 274 268 0         0.905         0.838         1.324         3.068         0.968        -0.443
- 281 4 3 269 287 288 0         1.143         1.171         1.190         3.504         0.165         0.341
- 282 4 3 270 275 276 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 283 3 1 277 0         1.197         1.393         2.000        -0.381
- 284 3 1 277 0         1.198         1.407         2.000        -0.413
- 285 3 1 279 0         1.211         1.378         2.000        -0.375
- 286 3 1 279 0         1.214         1.368         2.000        -0.399
- 287 3 2 281 274 0         1.171         0.267         1.446         2.000        -0.388
- 288 3 2 275 281 0         0.216         1.190         1.413         2.000        -0.411
- 289 1 3 290 294 301 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 290 1 3 289 291 302 0         1.324         1.345         1.300         3.969         0.000         0.193
- 291 1 3 290 303 292 0         1.345         1.083         1.337         3.767         0.000        -0.060
- 292 1 3 291 293 304 0         1.337         1.306         1.324         3.967         0.000         0.196
- 293 1 3 292 294 305 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 294 1 3 289 293 306 0         1.332         1.317         1.318         3.967         0.000         0.191
- 295 2 1 302 0         0.873         1.075         0.000         0.366
- 296 2 1 302 0         0.897         1.056         0.000         0.386
- 297 2 1 304 0         0.905         1.051         0.000         0.379
- 298 2 2 311 304 0         0.267         0.838         1.105         0.000         0.385
- 299 2 2 312 306 0         0.216         0.868         1.083         0.000         0.377
- 300 2 1 306 0         0.881         1.069         0.000         0.386
- 301 4 3 289 308 307 0         1.109         1.198         1.197         3.504         0.165         0.344
- 302 4 3 290 295 296 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 303 4 3 291 309 310 0         1.083         1.211         1.214         3.508         0.160         0.371
- 304 4 3 292 297 298 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 305 4 3 293 311 312 0         1.143         1.171         1.190         3.504         0.165         0.341
- 306 4 3 294 299 300 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 307 3 1 301 0         1.197         1.393         2.000        -0.381
- 308 3 1 301 0         1.198         1.407         2.000        -0.413
- 309 3 1 303 0         1.211         1.378         2.000        -0.375
- 310 3 1 303 0         1.214         1.368         2.000        -0.399
- 311 3 2 298 305 0         0.267         1.171         1.446         2.000        -0.388
- 312 3 2 299 305 0         0.216         1.190         1.413         2.000        -0.411
- 313 1 3 314 318 325 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 314 1 3 313 315 326 0         1.324         1.345         1.300         3.969         0.000         0.193
- 315 1 3 314 316 327 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 316 1 3 315 317 328 0         1.336         1.306         1.324         3.967         0.000         0.196
- 317 1 3 316 318 329 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 318 1 3 313 317 330 0         1.332         1.317         1.318         3.967         0.000         0.191
- 319 2 1 326 0         0.873         1.075         0.000         0.366
- 320 2 1 326 0         0.897         1.056         0.000         0.386
- 321 2 1 328 0         0.905         1.051         0.000         0.379
- 322 2 2 335 328 0         0.267         0.838         1.105         0.000         0.385
- 323 2 2 330 336 0         0.868         0.216         1.083         0.000         0.377
- 324 2 1 330 0         0.881         1.069         0.000         0.386
- 325 4 3 313 331 332 0         1.109         1.197         1.198         3.504         0.165         0.344
- 326 4 3 314 320 319 0         1.300         0.897         0.873         3.070         0.966        -0.469
- 327 4 3 315 333 334 0         1.083         1.211         1.214         3.508         0.160         0.371
- 328 4 3 321 322 316 0         0.905         0.838         1.324         3.068         0.968        -0.443
- 329 4 3 317 335 336 0         1.143         1.171         1.190         3.504         0.165         0.341
- 330 4 3 318 323 324 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 331 3 1 325 0         1.197         1.393         2.000        -0.381
- 332 3 1 325 0         1.198         1.407         2.000        -0.413
- 333 3 1 327 0         1.211         1.378         2.000        -0.375
- 334 3 1 327 0         1.214         1.368         2.000        -0.399
- 335 3 2 329 322 0         1.171         0.267         1.446         2.000        -0.388
- 336 3 2 323 329 0         0.216         1.190         1.413         2.000        -0.411
- 337 1 3 338 342 349 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 338 1 3 337 339 350 0         1.324         1.345         1.300         3.969         0.000         0.193
- 339 1 3 338 351 340 0         1.345         1.083         1.337         3.767         0.000        -0.060
- 340 1 3 339 341 352 0         1.337         1.306         1.324         3.967         0.000         0.196
- 341 1 3 340 342 353 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 342 1 3 337 341 354 0         1.332         1.317         1.318         3.967         0.000         0.191
- 343 2 1 350 0         0.873         1.075         0.000         0.366
- 344 2 1 350 0         0.897         1.056         0.000         0.386
- 345 2 1 352 0         0.905         1.051         0.000         0.379
- 346 2 2 352 359 0         0.838         0.267         1.105         0.000         0.385
- 347 2 2 360 354 0         0.216         0.868         1.083         0.000         0.377
- 348 2 1 354 0         0.881         1.069         0.000         0.386
- 350 4 3 338 343 344 0         1.300         0.873         0.897         3.070         0.966        -0.469
- 351 4 3 339 357 358 0         1.083         1.211         1.214         3.508         0.160         0.371
- 352 4 3 340 345 346 0         1.324         0.905         0.838         3.068         0.968        -0.443
- 353 4 3 341 360 359 0         1.143         1.190         1.171         3.504         0.165         0.341
- 354 4 3 342 347 348 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 357 3 1 351 0         1.211         1.378         2.000        -0.375
- 358 3 1 351 0         1.214         1.368         2.000        -0.399
- 359 3 2 346 353 0         0.267         1.171         1.446         2.000        -0.388
- 360 3 2 347 353 0         0.216         1.190         1.413         2.000        -0.411
- 361 1 3 362 366 373 0         1.324         1.332         1.109         3.767         0.000        -0.073
- 362 1 3 361 363 374 0         1.324         1.345         1.300         3.969         0.000         0.193
- 363 1 3 362 364 375 0         1.345         1.336         1.083         3.767         0.000        -0.060
- 364 1 3 363 365 376 0         1.336         1.306         1.324         3.967         0.000         0.196
- 365 1 3 364 366 377 0         1.306         1.317         1.143         3.769         0.000        -0.063
- 366 1 3 361 365 378 0         1.332         1.317         1.318         3.967         0.000         0.191
- 367 2 1 374 0         0.873         1.075         0.000         0.366
- 368 2 1 374 0         0.897         1.056         0.000         0.386
- 369 2 1 376 0         0.905         1.051         0.000         0.379
- 370 2 2 383 376 0         0.267         0.838         1.105         0.000         0.385
- 371 2 2 378 384 0         0.868         0.216         1.083         0.000         0.377
- 372 2 1 378 0         0.881         1.069         0.000         0.386
- 373 4 3 361 379 380 0         1.109         1.197         1.198         3.504         0.165         0.344
- 374 4 3 362 368 367 0         1.300         0.897         0.873         3.070         0.966        -0.469
- 375 4 3 363 381 382 0         1.083         1.211         1.214         3.508         0.160         0.371
- 376 4 3 369 370 364 0         0.905         0.838         1.324         3.068         0.968        -0.443
- 377 4 3 365 383 384 0         1.143         1.171         1.190         3.504         0.165         0.341
- 378 4 3 366 371 372 0         1.318         0.868         0.881         3.067         0.969        -0.438
- 379 3 1 373 0         1.197         1.393         2.000        -0.381
- 380 3 1 373 0         1.198         1.407         2.000        -0.413
- 381 3 1 375 0         1.211         1.378         2.000        -0.375
- 382 3 1 375 0         1.214         1.368         2.000        -0.399
- 383 3 2 377 370 0         1.171         0.267         1.446         2.000        -0.388
- 384 3 2 371 377 0         0.216         1.190         1.413         2.000        -0.411
- 61 4 3 49 68 67 0         1.109         1.198         1.197         3.504         0.165         0.344
- 67 3 1 61 0         1.197         1.393         2.000        -0.381
- 68 3 1 61 0         1.198         1.407         2.000        -0.413
- 157 4 3 164 145 163 0         1.198         1.109         1.197         3.504         0.165         0.344
- 163 3 1 157 0         1.197         1.393         2.000        -0.381
- 164 3 1 157 0         1.198         1.407         2.000        -0.413
- 253 4 3 260 241 259 0         1.198         1.109         1.197         3.504         0.165         0.344
- 259 3 1 253 0         1.197         1.393         2.000        -0.381
- 260 3 1 253 0         1.198         1.407         2.000        -0.413
- 349 4 3 337 356 355 0         1.109         1.198         1.197         3.504         0.165         0.344
- 355 3 1 349 0         1.197         1.393         2.000        -0.381
- 356 3 1 349 0         1.198         1.407         2.000        -0.413
-# 
-# Timestep 25 
-# 
-# Number of particles 384 
-# 
-# Max.number of bonds per atom 3 with coarse bond order cutoff 0.300 
-# Particle connection table and bond orders 
-# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q 
- 1 1 3 2 6 13 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 2 1 3 1 3 14 0         1.321         1.341         1.325         3.987         0.000         0.190
- 3 1 3 2 4 15 0         1.341         1.333         1.103         3.783         0.000        -0.063
- 4 1 3 3 5 16 0         1.333         1.303         1.350         3.985         0.000         0.194
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- 263 3 2 250 257 0         0.291         1.206         1.508         2.000        -0.397
- 264 3 2 251 257 0         0.273         1.224         1.507         2.000        -0.422
- 265 1 3 266 270 277 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 266 1 3 265 267 278 0         1.321         1.341         1.325         3.987         0.000         0.190
- 267 1 3 266 268 279 0         1.341         1.333         1.103         3.783         0.000        -0.063
- 268 1 3 267 269 280 0         1.333         1.303         1.350         3.985         0.000         0.194
- 269 1 3 268 270 281 0         1.303         1.313         1.161         3.784         0.000        -0.066
- 270 1 3 265 269 282 0         1.328         1.313         1.344         3.985         0.000         0.188
- 271 2 2 278 284 0         0.855         0.269         1.123         0.000         0.366
- 272 2 2 278 285 0         0.878         0.236         1.114         0.000         0.387
- 273 2 2 280 286 0         0.885         0.232         1.116         0.000         0.380
- 274 2 2 287 280 0         0.291         0.827         1.118         0.000         0.385
- 275 2 2 282 288 0         0.852         0.273         1.124         0.000         0.377
- 276 2 2 282 283 0         0.862         0.262         1.125         0.000         0.387
- 277 4 3 265 283 284 0         1.129         1.231         1.232         3.591         0.083         0.362
- 278 4 3 266 271 272 0         1.325         0.855         0.878         3.058         0.977        -0.457
- 279 4 3 267 285 286 0         1.103         1.245         1.247         3.595         0.081         0.390
- 280 4 3 273 274 268 0         0.885         0.827         1.350         3.061         0.974        -0.433
- 281 4 3 269 287 288 0         1.161         1.206         1.224         3.591         0.084         0.359
- 282 4 3 270 275 276 0         1.344         0.852         0.862         3.058         0.977        -0.427
- 283 3 2 276 277 0         0.262         1.231         1.504         2.000        -0.395
- 284 3 2 271 277 0         0.269         1.232         1.511         2.000        -0.426
- 285 3 2 279 272 0         1.245         0.236         1.491         2.000        -0.389
- 286 3 2 273 279 0         0.232         1.247         1.489         2.000        -0.415
- 287 3 2 281 274 0         1.206         0.291         1.508         2.000        -0.397
- 288 3 2 275 281 0         0.273         1.224         1.507         2.000        -0.422
- 289 1 3 290 294 301 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 290 1 3 289 291 302 0         1.321         1.341         1.325         3.987         0.000         0.190
- 291 1 3 290 303 292 0         1.341         1.103         1.333         3.783         0.000        -0.063
- 292 1 3 291 293 304 0         1.333         1.303         1.350         3.985         0.000         0.194
- 293 1 3 292 294 305 0         1.303         1.313         1.161         3.784         0.000        -0.066
- 294 1 3 289 293 306 0         1.328         1.313         1.344         3.985         0.000         0.188
- 295 2 2 302 308 0         0.855         0.269         1.123         0.000         0.366
- 296 2 2 302 309 0         0.878         0.236         1.114         0.000         0.387
- 297 2 2 310 304 0         0.232         0.885         1.116         0.000         0.380
- 298 2 2 311 304 0         0.291         0.827         1.118         0.000         0.385
- 299 2 2 312 306 0         0.273         0.852         1.124         0.000         0.377
- 300 2 2 306 307 0         0.862         0.262         1.125         0.000         0.387
- 301 4 3 289 308 307 0         1.129         1.232         1.231         3.591         0.083         0.362
- 302 4 3 290 295 296 0         1.325         0.855         0.878         3.058         0.977        -0.457
- 303 4 3 291 309 310 0         1.103         1.245         1.247         3.595         0.081         0.390
- 304 4 3 292 297 298 0         1.350         0.885         0.827         3.061         0.974        -0.433
- 305 4 3 293 311 312 0         1.161         1.206         1.224         3.591         0.084         0.359
- 306 4 3 294 299 300 0         1.344         0.852         0.862         3.058         0.977        -0.427
- 307 3 2 300 301 0         0.262         1.231         1.504         2.000        -0.395
- 308 3 2 295 301 0         0.269         1.232         1.511         2.000        -0.426
- 309 3 2 296 303 0         0.236         1.245         1.491         2.000        -0.389
- 310 3 2 297 303 0         0.232         1.247         1.489         2.000        -0.415
- 311 3 2 298 305 0         0.291         1.206         1.508         2.000        -0.397
- 312 3 2 299 305 0         0.273         1.224         1.507         2.000        -0.422
- 313 1 3 314 318 325 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 314 1 3 313 315 326 0         1.321         1.341         1.325         3.987         0.000         0.190
- 315 1 3 314 316 327 0         1.341         1.333         1.103         3.783         0.000        -0.063
- 316 1 3 315 317 328 0         1.333         1.303         1.350         3.985         0.000         0.194
- 317 1 3 316 318 329 0         1.303         1.313         1.161         3.784         0.000        -0.066
- 318 1 3 313 317 330 0         1.328         1.313         1.344         3.985         0.000         0.188
- 319 2 2 332 326 0         0.269         0.855         1.123         0.000         0.366
- 320 2 2 326 333 0         0.878         0.236         1.114         0.000         0.387
- 321 2 2 328 334 0         0.885         0.232         1.116         0.000         0.380
- 322 2 2 335 328 0         0.291         0.827         1.118         0.000         0.385
- 323 2 2 330 336 0         0.852         0.273         1.124         0.000         0.377
- 324 2 2 330 331 0         0.862         0.262         1.125         0.000         0.387
- 325 4 3 313 331 332 0         1.129         1.231         1.232         3.591         0.083         0.362
- 326 4 3 314 320 319 0         1.325         0.878         0.855         3.058         0.977        -0.457
- 327 4 3 315 333 334 0         1.103         1.245         1.247         3.595         0.081         0.390
- 328 4 3 321 322 316 0         0.885         0.827         1.350         3.061         0.974        -0.433
- 329 4 3 317 335 336 0         1.161         1.206         1.224         3.591         0.084         0.359
- 330 4 3 318 323 324 0         1.344         0.852         0.862         3.058         0.977        -0.427
- 331 3 2 324 325 0         0.262         1.231         1.504         2.000        -0.395
- 332 3 2 319 325 0         0.269         1.232         1.511         2.000        -0.426
- 333 3 2 327 320 0         1.245         0.236         1.491         2.000        -0.389
- 334 3 2 321 327 0         0.232         1.247         1.489         2.000        -0.415
- 335 3 2 329 322 0         1.206         0.291         1.508         2.000        -0.397
- 336 3 2 323 329 0         0.273         1.224         1.507         2.000        -0.422
- 337 1 3 338 342 349 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 338 1 3 337 339 350 0         1.321         1.341         1.325         3.987         0.000         0.190
- 339 1 3 338 351 340 0         1.341         1.103         1.333         3.783         0.000        -0.063
- 340 1 3 339 341 352 0         1.333         1.303         1.350         3.985         0.000         0.194
- 341 1 3 340 342 353 0         1.303         1.313         1.161         3.784         0.000        -0.066
- 342 1 3 337 341 354 0         1.328         1.313         1.344         3.985         0.000         0.188
- 343 2 2 350 356 0         0.855         0.269         1.123         0.000         0.366
- 344 2 2 350 357 0         0.878         0.236         1.114         0.000         0.387
- 345 2 2 358 352 0         0.232         0.885         1.116         0.000         0.380
- 346 2 2 352 359 0         0.827         0.291         1.118         0.000         0.385
- 347 2 2 360 354 0         0.273         0.852         1.124         0.000         0.377
- 348 2 2 354 355 0         0.862         0.262         1.125         0.000         0.387
- 350 4 3 338 343 344 0         1.325         0.855         0.878         3.058         0.977        -0.457
- 351 4 3 339 357 358 0         1.103         1.245         1.247         3.595         0.081         0.390
- 352 4 3 340 345 346 0         1.350         0.885         0.827         3.061         0.974        -0.433
- 353 4 3 341 360 359 0         1.161         1.224         1.206         3.591         0.084         0.359
- 354 4 3 342 347 348 0         1.344         0.852         0.862         3.058         0.977        -0.427
- 357 3 2 344 351 0         0.236         1.245         1.491         2.000        -0.389
- 358 3 2 345 351 0         0.232         1.247         1.489         2.000        -0.415
- 359 3 2 346 353 0         0.291         1.206         1.508         2.000        -0.397
- 360 3 2 347 353 0         0.273         1.224         1.507         2.000        -0.422
- 361 1 3 362 366 373 0         1.321         1.328         1.129         3.783         0.000        -0.075
- 362 1 3 361 363 374 0         1.321         1.341         1.325         3.987         0.000         0.190
- 363 1 3 362 364 375 0         1.341         1.333         1.103         3.783         0.000        -0.063
- 364 1 3 363 365 376 0         1.333         1.303         1.350         3.985         0.000         0.194
- 365 1 3 364 366 377 0         1.303         1.313         1.161         3.784         0.000        -0.066
- 366 1 3 361 365 378 0         1.328         1.313         1.344         3.985         0.000         0.188
- 367 2 2 380 374 0         0.269         0.855         1.123         0.000         0.366
- 368 2 2 374 381 0         0.878         0.236         1.114         0.000         0.387
- 369 2 2 376 382 0         0.885         0.232         1.116         0.000         0.380
- 370 2 2 383 376 0         0.291         0.827         1.118         0.000         0.385
- 371 2 2 378 384 0         0.852         0.273         1.124         0.000         0.377
- 372 2 2 378 379 0         0.862         0.262         1.125         0.000         0.387
- 373 4 3 361 379 380 0         1.129         1.231         1.232         3.591         0.083         0.362
- 374 4 3 362 368 367 0         1.325         0.878         0.855         3.058         0.977        -0.457
- 375 4 3 363 381 382 0         1.103         1.245         1.247         3.595         0.081         0.390
- 376 4 3 369 370 364 0         0.885         0.827         1.350         3.061         0.974        -0.433
- 377 4 3 365 383 384 0         1.161         1.206         1.224         3.591         0.084         0.359
- 378 4 3 366 371 372 0         1.344         0.852         0.862         3.058         0.977        -0.427
- 379 3 2 372 373 0         0.262         1.231         1.504         2.000        -0.395
- 380 3 2 367 373 0         0.269         1.232         1.511         2.000        -0.426
- 381 3 2 375 368 0         1.245         0.236         1.491         2.000        -0.389
- 382 3 2 369 375 0         0.232         1.247         1.489         2.000        -0.415
- 383 3 2 377 370 0         1.206         0.291         1.508         2.000        -0.397
- 384 3 2 371 377 0         0.273         1.224         1.507         2.000        -0.422
- 61 4 3 49 68 67 0         1.129         1.232         1.231         3.591         0.083         0.362
- 67 3 2 60 61 0         0.262         1.231         1.504         2.000        -0.395
- 68 3 2 55 61 0         0.269         1.232         1.511         2.000        -0.426
- 157 4 3 145 164 163 0         1.129         1.232         1.231         3.591         0.083         0.362
- 163 3 2 157 156 0         1.231         0.262         1.504         2.000        -0.395
- 164 3 2 151 157 0         0.269         1.232         1.511         2.000        -0.426
- 253 4 3 241 260 259 0         1.129         1.232         1.231         3.591         0.083         0.362
- 259 3 2 253 252 0         1.231         0.262         1.504         2.000        -0.395
- 260 3 2 247 253 0         0.269         1.232         1.511         2.000        -0.426
- 349 4 3 337 356 355 0         1.129         1.232         1.231         3.591         0.083         0.362
- 355 3 2 348 349 0         0.262         1.231         1.504         2.000        -0.395
- 356 3 2 343 349 0         0.269         1.232         1.511         2.000        -0.426
-# 
diff --git a/tools/reax/mol_fra.c b/tools/reax/mol_fra.c
deleted file mode 100644
index cd217db21c..0000000000
--- a/tools/reax/mol_fra.c
+++ /dev/null
@@ -1,801 +0,0 @@
-/*** modified on 12/09/2010 by Aidan Thompson               ***/
-/*** modified on 10/21/2010 by avv/cfdrc                    ***/
-/*** this code was given to LAMMPS by Sergey Zybin, CalTech ***/
-
-#include <stdio.h>
-#include <stdlib.h>
-#include <math.h>
-
-#define Cutoff "Cutoff.dic"
-#define Snapshots "bonds.reax"
-#define Output1 "fra.out"
-#define Output2 "mol.out"
-#define Output3 "num.out"
-#define Output4 "dipol.out"
-#define Output5 "vibtemp.out"
-#define Output6 "conc.out"
-
-#define MaxNumBonds 10 //Max Number of bonds per atom
-#define MaxMolTypes 80000 //Max Number of molecule types 
-#define Natomtypes 4 //C,H,O,N
-
-#define Carbon 0
-#define Hydrogen 1
-#define Nitrogen 3
-#define Oxygen 2
-
-// Prototypes for functions
-
-void FileOpenError(FILE *fp,char *name);
-void Allocation();
-int AtomIndicator(char *symbol);
-void SkipLine(FILE *fp);
-
-int Natom,Nmolecule;//total numbers of atoms and molecules
-int Nmoltype=0;//number of species
-int *Atomdic;//this array stores atom type accessible by atom id-1.
-int *MolName;//an array that stores number of atoms of each type for each molecule by using counters of Natomtypes*imoleculetypes+atomtype so if H2 is the second molecule entry the array will have 4=0, 5=2, 6=0, 7=0.
-int *MolType;//array with the same info as MolName but accessed by Nmoltype, not molecule id.
-int *Mol;//an array that stores the molecule id for each atom
-int *NMol;//an array that stores the number of molecules of this species for this frame
-double *Netc;//an array that stores charge
-double Mass[Natomtypes];
-double *rx,*ry,*rz,*Charge;
-double *vx,*vy,*vz;
-double COdic[Natomtypes][Natomtypes];
-double latc_x[3],latc_y[3],latc_z[3];//lattice parameters of the box read from config.out
-double Ilatc_x[3],Ilatc_y[3],Ilatc_z[3];//normalized box lengths
-double Origin[3];//origin coordinates of the box
-FILE *trj,*dpol,*vtemp,*conc;
-
-main() {
-
-  void GetAtomlist();
-  void GetAtomlist_mod();
-  void GetCOdict();
-  void AnalyzeTrajectory();
-  void PostProcess();
-  
-  GetAtomlist_mod(Snapshots);
-  GetCOdict(Cutoff);
-  AnalyzeTrajectory(Snapshots,Output3);
-  PostProcess(Output1,Output2,Output3);
-
-}
-
-void GetAtomlist_mod(char *name) {
-/*This subroutine reads the bonds.petn file to set the number of atoms.  It also checks that a full frame exists because it loops over the first frame to populate the Atomdic with the proper type for each atom id.*/
-  FILE *fp;
-  char buffer[1000];
-  int  i,j, Nlink, iatom, itemp, id;
-  double BO,dtemp;//BO is bond order
-  
-  fp=fopen(name,"r"); 
-  FileOpenError(fp,name);  
-  
- while(fscanf(fp,"%s",buffer)!=EOF) {
-
-   if(strcmp(buffer,"particles")==0) {
-      fscanf(fp,"%d",&Natom);
-      printf("# of atoms : %d\n",Natom);
-      Allocation();
-    }
-    if(strcmp(buffer,"q")==0) {    
-     
-     for(i=0;i<Natom;i++) {
-        fscanf(fp,"%d",&iatom);
-        iatom--;
-        fscanf(fp,"%d",&itemp);
-	itemp--;
-	if (itemp == Carbon){
-	   sprintf(buffer, "C");
-	}else if(itemp == Hydrogen) {
-	  sprintf(buffer, "H");
-	}else if(itemp == Oxygen) {
-	  sprintf(buffer, "O");  
-        }else if(itemp == Nitrogen) {
-	  sprintf(buffer, "N");
-	} 
-	 
-        fscanf(fp,"%d",&Nlink);
-        for(j=0;j<Nlink;j++) {
-          fscanf(fp,"%d",&itemp);
-          itemp--;    
-        }
-        fscanf(fp,"%d",&itemp);
-
-        for(j=0;j<Nlink;j++) {
-          fscanf(fp,"%lf",&BO);   
-        }
-        fscanf(fp,"%lf",&dtemp);
-        fscanf(fp,"%lf",&dtemp);
-        fscanf(fp,"%lf",&dtemp);
-	
-	id=AtomIndicator(buffer);
-        Atomdic[iatom]=id;
-      }
-      if (i == Natom) goto Ending;  
-  }  
-}
-Ending:;
-}
-  
-  
-
-void GetAtomlist(char *name) {
-/*This subroutine reads the head of the configuration file to set the lattice parameters and the number of atoms.  It also checks that a full frame exists because it loops over the first frame to populate the Atomdic with the proper type for each atom id.*/
-  
-  FILE *fp;
-  int i,iatom,count=0,itemp,id,flag;
-  double dtemp;
-  double a,b,c,d,e,f,g,h,ii,det;
-  char buffer[1000];
-
-  FILE *temp;
-  fp=fopen(name,"r"); 
-  FileOpenError(fp,name);
-
-  while(fscanf(fp,"%s",buffer)!=EOF) {
-    if(strcmp(buffer,"vectors:")==0) {
-      fscanf(fp,"%s",buffer); 
-      for(i=0;i<3;i++) fscanf(fp,"%lf",&latc_x[i]); 
-      fscanf(fp,"%s",buffer); 
-      for(i=0;i<3;i++) fscanf(fp,"%lf",&latc_y[i]); 
-      fscanf(fp,"%s",buffer); 
-      for(i=0;i<3;i++) fscanf(fp,"%lf",&latc_z[i]); 
-    }
-    else if(strcmp(buffer,"origin:")==0) {
-      fscanf(fp,"%s",buffer); 
-      for(i=0;i<3;i++) fscanf(fp,"%lf",&Origin[i]); 
-    }
-    else if(strcmp(buffer,"particles")==0) {
-      fscanf(fp,"%d",&Natom);
-      printf("# of atoms : %d\n",Natom);
-      Allocation();
-    }
-    else if(strcmp(buffer,"positions")==0) {
-      for(i=0,flag=0;i<Natom;i++) {
-        fscanf(fp,"%d",&id);
-        id--;
-        fscanf(fp,"%s",buffer);
-        iatom=AtomIndicator(buffer);
-        Atomdic[id]=iatom;
-        count++;
-//        fscanf(fp,"%d",&itemp);
-//        fprintf(temp,"\t%d",itemp);
-//        fscanf(fp,"%lf",&dtemp);
-//        fprintf(temp,"\t%lf",dtemp);
-//        fscanf(fp,"%lf",&dtemp);
-//        fprintf(temp,"\t%lf",dtemp);
-//        fscanf(fp,"%lf",&dtemp);
-//        fprintf(temp,"\t%lf",dtemp);
-//        fscanf(fp,"%lf",&dtemp);
-//        fprintf(temp,"\t%lf\n",dtemp);
-	fgets(buffer,1000,fp);
-        flag=1;
-/*         fscanf(fp,"%lf",&dtemp); */
-/*         fscanf(fp,"%lf",&dtemp); */
-/*         fscanf(fp,"%lf",&dtemp); */
-/*         fscanf(fp,"%lf",&dtemp); */
-      }
-      if(flag==1) break;
-    }
-  }
-  if(Natom!=count) {
-    printf("Can't read whole # of atoms.\n");
-    exit(0);
-  }
-
-
-  a=latc_x[0]; b=latc_y[0]; c=latc_z[0];
-  d=latc_x[1]; e=latc_y[1]; f=latc_z[1];
-  g=latc_x[2]; h=latc_y[2]; ii=latc_z[2];
-  det=a*e*ii-a*f*h-d*b*ii+d*c*h+g*b*f-g*c*e;
-  if (det != 0) {
-  Ilatc_x[0]=(e*ii-f*h)/det;
-  Ilatc_x[1]=-(b*ii-c*h)/det;
-  Ilatc_x[2]=(b*f-c*e)/det;
-
-  Ilatc_y[0]=-(d*ii-f*g)/det;
-  Ilatc_y[1]=(a*ii-c*g)/det;
-  Ilatc_y[2]=-(a*f-c*d)/det;
-
-  Ilatc_z[0]=(e*g-d*h)/det;
-  Ilatc_z[1]=-(b*g-a*h)/det;
-  Ilatc_z[2]=(a*e-b*d)/det;
-  }
-
-  close(fp);
-}
-
-void GetCOdict(char *name) {
-/* This subroutine populates the cut-off dictionary for each bond and throws an error if any possible combination of atoms do not have a specified bond*/
-  FILE *fp;
-  int i,j,iatom,jatom;
-  double cut;
-#define BUFLEN 1000
-  char buffer[BUFLEN];
-  fp=fopen(name,"r"); 
-  FileOpenError(fp,name);
-
-  for(i=0;i<Natomtypes;i++) {
-    for(j=0;j<Natomtypes;j++)  COdic[i][j]=-1;
-  }
-
-  while(fscanf(fp,"%s",buffer)!=EOF) {
-    if (strcmp(buffer,"#") == 0) {
-      SkipLine(fp);
-      continue;
-    }
-    iatom=AtomIndicator(buffer);
-    fscanf(fp,"%s",buffer);
-    jatom=AtomIndicator(buffer);
-    fscanf(fp,"%lf",&cut);
-    COdic[iatom][jatom]=cut;
-    COdic[jatom][iatom]=cut;
-  }
-  for(i=0;i<Natomtypes;i++) {
-    for(j=0;j<Natomtypes;j++) {
-      if(COdic[i][j]==-1) {
-        printf("Can't fine a certain pair for cut off dictionary!\n");
-        exit(0);
-      }
-    }
-  }
-
-
-  close(fp);
-}
-void AnalyzeTrajectory(char *name,char *name2) {
-/***************************************************************************/
-/*  This subroutine loops through the data both with the bond lists and the position files.  
-    Step 1: It checks the timestep for the bond list and then reads in the position data ensuring that the timesteps match.
-    Step 2: It loops over the bonds to identify molecules 
-    Step 3: It loops over the molecules to determine name and species.
-    Step 4: It calculates and writes dipole.out and vibtemp.out.
-    Step 5: It writes num.out */
-/**************************************************************************/
-
-  FILE *fp,*out3;//fp is the file with the bond lists.  out3 refers to a scratch file to keep track of how many of each type of molecules exist.
-  int i,j,k,l,iatom,jatom,Nlink,count,iatomtype,jatomtype;
-/* jatom is the neighbor, iatom is the self, Nlink is the number of neighbors, count is a running index to identify order of atoms (e.g. atom 5 is on line 38)*/
-  int frame;
-  int itemp,Molid;
-/*itemp is a generic variable as needed, Molid is the line of the atom (e.g. atom 5 is on line 38 means Molid[4]=37 because of the zero).*/
-
-  double BO,dtemp;//BO is bond order
-  char buffer[1000];
-  int Cnct[MaxNumBonds];//connectivity table for a given atom
-
-  int Nspec,flag_mol,flag_spec,flag_identity,nd,timestep;
-/*  Nspec is the number of species during this frame.  flag_mol is a binary flag with 1 indicating that this atom belongs to this molecule.  flag_spec is a binary flag with 1 indicating that a new species has been found.  I have no idea what purpose flag_identity serves, but a 1 indicates that flag_spec is 1.
-nd is a return value from CheckExistence.*/
-
-  int Name[Natomtypes],MolTemp[Natom];
-/*Name is a counter for how many atoms of a given type are in this particular molecule. MolTemp is an array that keeps track of molecule id by atom id.  For example, if atom 5 belongs to molecule 3 MolTemp[4]=3*/
-
-  int CheckExistence(); 
-  void GetAtomdata();
-  void GetCOMDipole();
-
-  fp=fopen(name,"r"); 
-  FileOpenError(fp,name);
-  out3=fopen(name2,"w"); 
-  FileOpenError(out3,name2);
-
-  frame=0;
-
-  while(fscanf(fp,"%s",buffer)!=EOF) {
-/* Step 1 */
-    if(strcmp(buffer,"Timestep")==0) {
-      fscanf(fp,"%d",&timestep);
-      //      GetAtomdata(timestep);
-    }
-
-/* Step 2 */
-    if(strcmp(buffer,"q")==0) {
-      frame++;
-      count=0; 
-/*             zeroing out the counters        */
-      for(i=0;i<Natom;i++) {
-        MolTemp[i]=-1;
-        NMol[i]=1;
-      }
-/*          Step 2A reads the atomid as iatom, the first itemp is a discard of the atom type, Nlink is the number of neighbors, and then the loop over all the bonded neighbors is stored in Cnct, and the last itemp is the ignored 0 to mark the end.*/
-      for(i=0;i<Natom;i++) {
-        fscanf(fp,"%d",&iatom);
-        iatom--;
-        if(MolTemp[iatom]==-1) {
-          MolTemp[iatom]=count;
-          count++;
-        }
-        fscanf(fp,"%d",&itemp);
-        fscanf(fp,"%d",&Nlink);
-        for(j=0;j<Nlink;j++) {
-          fscanf(fp,"%d",&itemp);
-          itemp--;
-          Cnct[j]=itemp;
-        }
-        fscanf(fp,"%d",&itemp);
-
-/*         Step 2B reads the bond orders from the bond file and assigns atoms to molecules.  The first check is if a bond exists.  The second check is if i and j already belong to the same molecule.  If they don't and j has no molecule, assign it to i's molecule.  If they do, then j was assigned to a different number so loop through the molecule list and set all the atoms on that molecule to the new i molecule.  Then read and discard the remainder of the line.*/
-
-        for(j=0;j<Nlink;j++) {
-          fscanf(fp,"%lf",&BO);
-          jatom=Cnct[j];
-          Molid=MolTemp[jatom];
-          iatomtype=Atomdic[iatom];
-          jatomtype=Atomdic[jatom];
-          if(BO>COdic[iatomtype][jatomtype]) {
-            if(Molid!=MolTemp[iatom]) {
-              if(MolTemp[jatom]==-1) MolTemp[jatom]=MolTemp[iatom];
-              else {
-                for(k=0;k<Natom;k++) {
-                  if(MolTemp[k]==Molid) MolTemp[k]=MolTemp[iatom];
-                }
-              }
-            }
-          } 
-        }
-        fscanf(fp,"%lf",&dtemp);
-        fscanf(fp,"%lf",&dtemp);
-        fscanf(fp,"%lf",&dtemp);
-      }
-
-/*       Step 3 builds the chemical formula for each molecule.  For each molecule (the for loop over i with count as the maximum), loop over all the atoms.*/
-
-      for(i=0;i<MaxMolTypes;i++) Netc[i]=0.0;
-      for(i=0,Nspec=0,Nmolecule=0;i<count;i++) {
-
- /*     Step 3A: if the atom belongs to this molecule, increment the appropriate type counter (e.g. we have another carbon), flip flag_mol to 1, set the Mol value to this molecule, and add the atomic charge to the running charge total. */
-
-        for(j=0;j<Natomtypes;j++) Name[j]=0;
-        for(j=0,flag_mol=0;j<Natom;j++) {
-          if(MolTemp[j]==i) {
-            jatom=Atomdic[j]; 
-            Name[jatom]++;
-            flag_mol=1; 
-            Mol[j]=Nmolecule; 
-            Netc[Nmolecule]+=Charge[j];
-          }
-        }
-
-/*     Step 3B: If this molecule contains any atoms (flag_mol==1), then determine if it is a new species.  MolName is populated as new species are found.  In one of the least efficient matching mechanisms ever, we walk through all the known species names.  If no match is found, the flag_spec is set to 1.  A zero flag_spec means that we have a match, increment the appropriate species counter.  Otherwise, if we have a zero number of species or a flipped flag_spec, we have a new species and need to populate its name.  Then we increment the number of species as appropriate and always add a new molecule.*/
-
-        if(flag_mol==1) {
-          flag_identity=1;
-          for(k=0;k<Nspec;k++) {
-            flag_spec=0;
-            for(l=0;l<Natomtypes;l++) {
-              if(MolName[Natomtypes*k+l]!=Name[l]) flag_spec=1;
-            }
-            if(flag_spec==0) NMol[k]++;  
-            flag_identity*=flag_spec; 
-          }
-          if(Nspec==0 || flag_identity==1) {
-            for(l=0;l<Natomtypes;l++) {
-              MolName[Natomtypes*Nspec+l]=Name[l];
-            } 
-            Nspec++; 
-          }
-          Nmolecule++;
-        }//ends the if(flag_mol==1) loop
-
-      }//ends the for i up to count loop
-
-/*  Step 4 does the end of frame cleanup including the writes for COM */
-      fprintf(out3,"%d\t",timestep);
-      printf("Timestep = %d\n",timestep);
-      fprintf(dpol,"%d\n",Nmolecule);
-      fprintf(dpol,"TSTEP %d\n",timestep);
-      fprintf(vtemp,"%d\n",Nmolecule);
-      fprintf(vtemp,"TSTEP %d\n",timestep);
-      fprintf(conc,"TSTEP %d\n",timestep);
-      fprintf(conc,"%d\n",Nmolecule);
-      GetCOMDipole(Nmolecule,timestep,frame);
-
-/*  Step 5 prints the list of species and their quantities   */
-      fprintf(out3,"%d\t",Nspec);
-      for(i=0;i<Nspec;i++) {
-        nd=CheckExistence(i);
-        fprintf(out3,"%d ",nd);
-        fprintf(out3,"%d\t",NMol[i]);
-      }
-      fprintf(out3,"\n");
-    }
-  }
-  fflush(out3);
-  fclose(out3);
-  fclose(fp);
-}
-
-int CheckExistence(int id) {
-/* The purpose of this function is to have a list of only the species that occur in this frame. */
-
-  int i,j,num,molid,itemp;
-  int flag,flag_identity=1;
-
-  for(i=0;i<Nmoltype;i++) {
-    flag=0;
-    for(j=0;j<Natomtypes;j++) {
-      molid=MolType[Natomtypes*i+j];
-      if(molid!=MolName[Natomtypes*id+j]) flag=1;
-    }
-    if(flag==0) return i; 
-    flag_identity*=flag;
-  }
-
-  for(i=0;i<Natomtypes;i++) {
-    MolType[Natomtypes*Nmoltype+i]=MolName[Natomtypes*id+i];
-  }
-  Nmoltype++;
-
-  return Nmoltype-1;
-}
-
-void FileOpenError(FILE *fp,char *name) {
-  if(fp==NULL) {
-    printf("file open error(%s).\n",name);
-    exit(0);
-  }
-}
-
-void Allocation() {
-/* This subroutine sets up most of the important adjustable arrays based on the number of atoms.  It also opens the dipole and vibtemp files for writing.*/
-  int flag=0;
-  char name[100];
-  Atomdic=(int *)malloc(Natom*sizeof(int));
-  Mol=(int *)malloc(Natom*sizeof(int));
-  MolName=(int *)malloc(Natom*Natomtypes*sizeof(int));
-//20Jun07 JLB: I have made the absurdly huge array much smaller
-//  MolType=(int *)malloc(Natom*MaxMolTypes*sizeof(int));
-  MolType=(int *)malloc((Natomtypes+20)*MaxMolTypes*sizeof(int));
-  NMol=(int *)malloc(Natom*sizeof(int));
-  rx=(double *)malloc(Natom*sizeof(double));
-  ry=(double *)malloc(Natom*sizeof(double));
-  rz=(double *)malloc(Natom*sizeof(double));
-  vx=(double *)malloc(Natom*sizeof(double));
-  vy=(double *)malloc(Natom*sizeof(double));
-  vz=(double *)malloc(Natom*sizeof(double));
-  Charge=(double *)malloc(Natom*sizeof(double));
-  Netc=(double *)malloc(MaxMolTypes*sizeof(double));
-  
-  if(Atomdic==NULL || NMol==NULL || Mol==NULL || MolType==NULL) flag=1;
-  if(rx==NULL || ry==NULL || rz==NULL || Charge==NULL) flag=1;
-  if(vx==NULL || vy==NULL || vz==NULL) flag=1;
-  if(Netc==NULL) flag=1;
-
-  if(flag==1) {
-    printf("malloc error.\n");
-    exit(0);
-  }
-  //  trj=fopen(Atomlist,"r");
-  //  FileOpenError(trj,Atomlist);
-  dpol=fopen(Output4,"w");
-  FileOpenError(dpol,Output4);
-  vtemp=fopen(Output5,"w");
-  FileOpenError(vtemp,Output5);
-  conc=fopen(Output6,"w");
-  FileOpenError(conc,Output6);
-}
-
-int AtomIndicator(char *symbol) {
-/* This subroutine identifies the atom type from the config file and sets the masses.  Why set the masses here, I don't know.*/
-
-  int value;
-  Mass[Hydrogen]=1.0079;
-  Mass[Carbon]=12.0107;
-  Mass[Oxygen]=15.9994;
-  Mass[Nitrogen]=14.0067;
-  if(strcmp(symbol,"H")==0) value=Hydrogen;
-  else if(strcmp(symbol,"C")==0) value=Carbon;
-  else if(strcmp(symbol,"O")==0) value=Oxygen;
-  else if(strcmp(symbol,"N")==0) value=Nitrogen;
-  else {
-    printf("Can't recognize the atom type : %s.\n",symbol);
-    exit(0);
-  }
-
-  return value;
-}
-void PostProcess(char *name,char *name2,char *name3) {
-
-/*  This subroutine does the global lists after all the frames have been read.  out is the fra.out with the list of species and number of each per frame.  out2 is mol.out with the chemical identities of each species. out3 is num.out which is the scratch file with number of species per frame in a non-plottable format.*/
-
-  int i,j;
-  FILE *out,*out2,*out3;
-  int step,molnum,id,num,itemp;
-  int numcount[Nmoltype];
-
-  out=fopen(name,"w");
-  FileOpenError(out,name);
-  out2=fopen(name2,"w");
-  FileOpenError(out2,name2);
-  out3=fopen(name3,"r");
-  FileOpenError(out3,name3);
-
-  fprintf(out,"Timestep\t");
-  fprintf(out2,"%d\n\n",Nmoltype);
-
-/*  To get the chemical identity of a species, this process loops over each atom type and writes the number of atoms of that type in the formula.    */
-  for(i=0;i<Nmoltype;i++) {
-    fprintf(out2,"%d\t",i);
-    for(j=0;j<Natomtypes;j++) {
-      itemp=MolType[Natomtypes*i+j];
-      if(itemp!=0) {
-        if(j==Carbon) {
-          fprintf(out,"C");
-          fprintf(out2,"C");
-        }
-        else if(j==Hydrogen) {
-          fprintf(out,"H");
-          fprintf(out2,"H");
-        }
-        else if(j==Oxygen) {
-          fprintf(out,"O");
-          fprintf(out2,"O");
-        }
-        else if(j==Nitrogen) {
-          fprintf(out,"N");
-          fprintf(out2,"N");
-        }
-        if(itemp!=1) {
-          fprintf(out,"%d",itemp);
-          fprintf(out2,"%d",itemp);
-        }
-      }
-    }
-    fprintf(out,"\t");
-    fprintf(out2,"\n");
-  }
-  fprintf(out,"\n");
-
-/*    for each molecule type, read the num.out scratch file and find the number of those molecules.  Then write it out in a nice column format suitable for plotting. */
-  while(fscanf(out3,"%d",&step)!=EOF) {
-    fscanf(out3,"%d",&num);
-    for(i=0;i<Nmoltype;i++) numcount[i]=0;
-    for(i=0;i<num;i++) {
-      fscanf(out3,"%d",&id);
-      fscanf(out3,"%d",&molnum);
-      numcount[id]=molnum; 
-    }
-    fprintf(out,"%d\t",step);
-    for(i=0;i<Nmoltype;i++) {
-      fprintf(out,"%d\t",numcount[i]);
-    }
-    fprintf(out,"\n");
-  }
-}
-void GetAtomdata(int tstep) {
-/* This subroutine reads in the position data for a frame*/
-
-  int i,iatom,count=0,itemp,id,flag;
-  double dtemp;
-  int step;
-  char buffer[1000];
-
-  while(fscanf(trj,"%s",buffer)!=EOF) {
-    if(strcmp(buffer,"Timestep")==0) {
-      fscanf(trj,"%d",&step);
-      if(step!=tstep) {
-        printf("The sequences are not matched between bond data file and coordinate file\n");
-        printf("step in config file : %d\tStep in bond file : %d\n",tstep,step);
-        exit(0);
-      }
-    }
-    else if(strcmp(buffer,"positions")==0) {
-      for(i=0,flag=0;i<Natom;i++) {
-        fscanf(trj,"%d",&id);
-        id--;
-        fscanf(trj,"%s",buffer);
-        iatom=AtomIndicator(buffer);
-        Atomdic[id]=iatom;
-        fscanf(trj,"%d",&itemp);
-        fscanf(trj,"%lf",&dtemp);
-        Charge[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        rx[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        ry[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        rz[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        vx[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        vy[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        vz[id]=dtemp;
-        fscanf(trj,"%lf",&dtemp);
-        flag=1;
-      }
-      if(flag==1) break;
-    }
-  }
-}
-void GetCOMDipole(int max,int tstep,int frame) {
-/* max is the number of molecules */
-  int i;
-  void AnalCOMDipole();
-
-  for(i=0;i<max;i++) AnalCOMDipole(i);
-
-}
-void AnalCOMDipole(int molid) {
-
-  int i,j,ix,iy,iz,count,itemp;
-  int ntot;
-  double mass,chg;
-  int atomid;
-  double totmass;
-  double x0,y0,z0,xtemp,ytemp,ztemp,x,y,z,r2,minr2,dx,dy,dz;
-  double COMx,COMy,COMz;
-  double vCOMx,vCOMy,vCOMz;
-  double Dpolx,Dpoly,Dpolz,Dpol;
-  double VibTempx,VibTempy,VibTempz,VibTemp;
-  int Name[Natomtypes];
-
-  double tempx,tempy,tempz;
-
-  totmass=0.0;
-  vCOMx=vCOMy=vCOMz=0.0;
-
-/* Again in an inefficient way, we loop over all the atoms to find the ones that are members of this molecule (molid). Then calculate the desired quantities, including the fact that the first atom sets our standard for measurement.  Then, we write the quantities to the COM files.  
-
-JB 26Sep07: to facilitate my write out of the chemical formula, redo the molecule determination here. */
-  for(j=0;j<Natomtypes;j++) Name[j]=0;
-  for(i=0,count=0;i<Natom;i++) {
-    if(Mol[i]==molid) {
-      atomid=Atomdic[i];
-      Name[atomid]++;
-      mass=Mass[atomid];
-      chg=Charge[i];
-      totmass+=mass;
-      vCOMx+=mass*vx[i];
-      vCOMy+=mass*vy[i];
-      vCOMz+=mass*vz[i];
-      if(count==0) {  	
-//        printf("i,  rx[i], ry[i], rz[i] , mass %d %e %e %e %e\n", i,  rx[i], ry[i], rz[i] , mass);
-        x0=rx[i];
-        y0=ry[i];
-        z0=rz[i];
-        COMx=mass*x0;
-        COMy=mass*y0;
-        COMz=mass*z0;
-      }
-      if(count!=0) {
-        minr2=1.0e8;
-        for(ix=-1;ix<2;ix++) {
-          for(iy=-1;iy<2;iy++) {
-            for(iz=-1;iz<2;iz++) {
-              xtemp=rx[i]+ix*latc_x[0]+iy*latc_y[0]+iz*latc_z[0];
-              ytemp=ry[i]+ix*latc_x[1]+iy*latc_y[1]+iz*latc_z[1];
-              ztemp=rz[i]+ix*latc_x[2]+iy*latc_y[2]+iz*latc_z[2];
-              dx=xtemp-x0;
-              dy=ytemp-y0;
-              dz=ztemp-z0;
-              r2=dx*dx+dy*dy+dz*dz;
-              if(r2<minr2) {
-                minr2=r2;
-                x=xtemp;
-                y=ytemp;
-                z=ztemp;
-              }
-            }
-          }
-        }
-        rx[i]=x;
-        ry[i]=y;
-        rz[i]=z;
-//        printf("AAA i,  rx[i], ry[i], rz[i] , mass %d %e %e %e %e\n", i,  rx[i], ry[i], rz[i] , mass);
-        COMx+=mass*x;
-        COMy+=mass*y;
-        COMz+=mass*z;
-      }
-      count++;
-    }
-  }
-//  printf ("AAA totmass %e\n",totmass);
-  COMx/=totmass;
-  COMy/=totmass;
-  COMz/=totmass;
-
-  vCOMx/=totmass;
-  vCOMy/=totmass;
-  vCOMz/=totmass;
-
-  VibTempx=VibTempy=VibTempz=0.0;
-  for(i=0,ntot=0,Dpolx=0.0,Dpoly=0.0,Dpolz=0.0;i<Natom;i++) {
-    if(Mol[i]==molid) {
-      atomid=Atomdic[i];
-      mass=Mass[atomid];
-      chg=Charge[i];
-      totmass+=mass;
-      x=rx[i]-COMx;
-      y=ry[i]-COMy;
-      z=rz[i]-COMz;
-      Dpolx+=chg*x;
-      Dpoly+=chg*y;
-      Dpolz+=chg*z;
-      VibTempx+=mass*(vx[i]-vCOMx)*(vx[i]-vCOMx);
-      VibTempy+=mass*(vy[i]-vCOMy)*(vy[i]-vCOMy);
-      VibTempz+=mass*(vz[i]-vCOMz)*(vz[i]-vCOMz);
-      ntot++;
-    }
-  }
-  VibTempx/=(double)ntot;
-  VibTempy/=(double)ntot;
-  VibTempz/=(double)ntot;
-
-  VibTemp=(VibTempx+VibTempy+VibTempz)/3.0;
-
-  VibTemp*=1.2027E+06;
-
-
-  COMx-=Origin[0]; COMy-=Origin[1]; COMz-=Origin[2];
-//  printf("VVVV %e %e %e\n",Ilatc_x[0],Ilatc_x[1],Ilatc_x[2]);
-  tempx=Ilatc_x[0]*COMx;
-  tempx+=Ilatc_x[1]*COMy;
-  tempx+=Ilatc_x[2]*COMz;
- 
-  tempy=Ilatc_y[0]*COMx;
-  tempy+=Ilatc_y[1]*COMy;
-  tempy+=Ilatc_y[2]*COMz;
-
-  tempz=Ilatc_z[0]*COMx;
-  tempz+=Ilatc_z[1]*COMy;
-  tempz+=Ilatc_z[2]*COMz;
-
-  tempx-=floor(tempx);
-  tempy-=floor(tempy);
-  tempz-=floor(tempz);
-
-  COMx=latc_x[0]*tempx+latc_y[0]*tempy+latc_z[0]*tempz;
-  COMy=latc_x[1]*tempx+latc_y[1]*tempy+latc_z[1]*tempz;
-  COMz=latc_x[2]*tempx+latc_y[2]*tempy+latc_z[2]*tempz;
-//  printf ("LATICE %e %e %e %e %e %e \n",latc_x[0], tempx, latc_y[0], tempy,latc_z[0],tempz );
-  COMx+=Origin[0]; COMy+=Origin[1]; COMz+=Origin[2];
-
-  Dpolx/=0.2082267;
-  Dpoly/=0.2082267;
-  Dpolz/=0.2082267;
-
-  Dpol=Dpolx*Dpolx+Dpoly*Dpoly+Dpolz*Dpolz;
-  Dpol=sqrt(Dpol);
-//  printf("BBB %e %e %e\n",COMx,COMy,COMz);
-  fprintf(dpol,"He %e %e %e ",COMx,COMy,COMz);
-  fprintf(dpol,"%e %e %e %e\n",Dpol,Dpolx,Dpoly,Dpolz);
-  fprintf(vtemp,"He %e %e %e",COMx,COMy,COMz);
-  fprintf(vtemp,"%e %e %e %e\n",VibTemp,vCOMx,vCOMy,vCOMz);
-
-/* JB 26Sep07: I am adding the routines that will write the chemical formula and the COM to a separate file for use with the composition profile.  Step 1: determine the chemical formula for this molecule.*/
-    for(j=0;j<Natomtypes;j++) {
-      itemp=Name[j];
-      if(itemp!=0) {
-        if(j==Carbon) {
-          fprintf(conc,"C");
-        }
-        else if(j==Hydrogen) {
-          fprintf(conc,"H");
-        }
-        else if(j==Oxygen) {
-          fprintf(conc,"O");
-        }
-        else if(j==Nitrogen) {
-          fprintf(conc,"N");
-        }
-        if(itemp!=1) {
-          fprintf(conc,"%d",itemp);
-        }
-      }
-    }
-  fprintf(conc,"\t");
-  fprintf(conc,"%e %e %e\n",COMx,COMy,COMz);
-
-}
-
-void SkipLine(FILE *fp) {
-  int c;
-  while ((c = getc(fp)) != EOF)
-    if (c == '\n') break;
-}
-

From e86b933862603f35084b4297d0b60079747ada7d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 14:38:25 -0500
Subject: [PATCH 071/405] remove meam and reax from documentation

---
 doc/src/Build_extras.txt        |  44 +------
 doc/src/Build_package.txt       |   1 -
 doc/src/Commands_fix.txt        |   3 +-
 doc/src/Commands_pair.txt       |   3 +-
 doc/src/Install_windows.txt     |   4 +-
 doc/src/Packages_details.txt    |  43 +------
 doc/src/Packages_standard.txt   |   1 -
 doc/src/Packages_user.txt       |   2 +-
 doc/src/Tools.txt               |   2 +-
 doc/src/fix.txt                 |   5 +-
 doc/src/fix_reax_bonds.txt      |  22 ++--
 doc/src/fix_reaxc_species.txt   |   5 +-
 doc/src/fixes.txt               |   2 +-
 doc/src/lammps.book             |   2 +-
 doc/src/pair_hybrid.txt         |  13 +-
 doc/src/pair_meam_spline.txt    |   2 +-
 doc/src/pair_meam_sw_spline.txt |   2 +-
 doc/src/pair_reax.txt           | 216 --------------------------------
 doc/src/pair_reaxc.txt          |  14 +--
 doc/src/pair_style.txt          |   4 +-
 doc/src/pairs.txt               |   3 +-
 tools/reax/README.txt           |  14 +--
 22 files changed, 41 insertions(+), 366 deletions(-)
 delete mode 100644 doc/src/pair_reax.txt

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 60bb5bbfea..e13165c7d2 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -36,7 +36,6 @@ This is the list of packages that may require additional steps.
 "OPT"_#opt,
 "POEMS"_#poems,
 "PYTHON"_#python,
-"REAX"_#reax,
 "VORONOI"_#voronoi,
 "USER-ATC"_#user-atc,
 "USER-AWPMD"_#user-awpmd,
@@ -536,45 +535,6 @@ build fails.
 
 :line
 
-REAX package :h4,link(reax)
-
-NOTE: the use of the REAX package and its "pair_style
-reax"_pair_reax.html command is discouraged, as it is no longer
-maintained.  Please use the USER-REAXC package and its "pair_style
-reax/c"_pair_reaxc.html command instead, and possibly its KOKKOS
-enabled variant (pair_style reax/c/kk), which has a more robust memory
-management.  See the "pair_style reax/c"_pair_reaxc.html doc page for
-details.
-
-[CMake build]:
-
-No additional settings are needed besides "-D PKG_REAX=yes".
-
-[Traditional make]:
-
-Before building LAMMPS, you must build the REAX library in lib/reax.
-You can do this manually if you prefer; follow the instructions in
-lib/reax/README.  You can also do it in one step from the lammps/src
-dir, using a command like these, which simply invoke the
-lib/reax/Install.py script with the specified args:
-
-make lib-reax                    # print help message
-make lib-reax args="-m serial"   # build with GNU Fortran compiler (settings as with "make serial")
-make lib-reax args="-m mpi"      # build with default MPI Fortran compiler (settings as with "make mpi")
-make lib-reax args="-m ifort"    # build with Intel ifort compiler :pre
-
-The build should produce two files: lib/reax/libreax.a and
-lib/reax/Makefile.lammps.  The latter is copied from an existing
-Makefile.lammps.* and has settings needed to link C++ (LAMMPS) with
-Fortran (REAX library).  Typically the two compilers used for LAMMPS
-and the REAX library need to be consistent (e.g. both Intel or both
-GNU compilers).  If necessary, you can edit/create a new
-lib/reax/Makefile.machine file for your system, which should define an
-EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine
-file.
-
-:line
-
 VORONOI package :h4,link(voronoi)
 
 To build with this package, you must download and build the "Voro++
@@ -621,8 +581,8 @@ The USER-ATC package requires the MANYBODY package also be installed.
 
 [CMake build]:
 
-No additional settings are needed besides "-D PKG_REAX=yes" and "-D
-PKG_MANYBODY=yes".
+No additional settings are needed besides "-D PKG_USER-ATC=yes"
+and "-D PKG_MANYBODY=yes".
 
 [Traditional make]:
 
diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt
index 82833b867c..01c82d724e 100644
--- a/doc/src/Build_package.txt
+++ b/doc/src/Build_package.txt
@@ -47,7 +47,6 @@ packages:
 "OPT"_Build_extras.html#opt,
 "POEMS"_Build_extras.html#poems,
 "PYTHON"_Build_extras.html#python,
-"REAX"_Build_extras.html#reax,
 "VORONOI"_Build_extras.html#voronoi,
 "USER-ATC"_Build_extras.html#user-atc,
 "USER-AWPMD"_Build_extras.html#user-awpmd,
diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt
index fb4515b486..678cc9ba0d 100644
--- a/doc/src/Commands_fix.txt
+++ b/doc/src/Commands_fix.txt
@@ -169,8 +169,7 @@ OPT.
 "qmmm"_fix_qmmm.html,
 "qtb"_fix_qtb.html,
 "rattle"_fix_shake.html,
-"reax/bonds"_fix_reax_bonds.html,
-"reax/c/bonds (k)"_fix_reax_bonds.html,
+"reax/c/bonds (k)"_fix_reaxc_bonds.html,
 "reax/c/species (k)"_fix_reaxc_species.html,
 "recenter"_fix_recenter.html,
 "restrain"_fix_restrain.html,
diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index bf2b2b4f39..c6e60ecd59 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -160,8 +160,7 @@ OPT.
 "lubricateU/poly"_pair_lubricateU.html,
 "mdpd"_pair_meso.html,
 "mdpd/rhosum"_pair_meso.html,
-"meam"_pair_meam.html,
-"meam/c"_pair_meam.html,
+"meam/c"_pair_meamc.html,
 "meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
 "mgpt"_pair_mgpt.html,
diff --git a/doc/src/Install_windows.txt b/doc/src/Install_windows.txt
index df87754c5f..0f306ec64c 100644
--- a/doc/src/Install_windows.txt
+++ b/doc/src/Install_windows.txt
@@ -23,8 +23,8 @@ install the Windows MPI package (MPICH2 from Argonne National Labs),
 needed to run in parallel.
 
 The LAMMPS binaries contain all optional packages included in the
-source distribution except: KIM, REAX, KOKKOS, USER-INTEL,
-and USER-QMMM.  The serial version also does not include the MPIIO and
+source distribution except: KIM, KOKKOS, USER-INTEL, and USER-QMMM.
+The serial version also does not include the MPIIO and
 USER-LB packages.  GPU support is provided for OpenCL.
 
 The installer site also has instructions on how to run LAMMPS under
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 364ff3fe30..2d04d4e517 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -45,7 +45,6 @@ as contained in the file name.
 "LATTE"_#PKG-LATTE,
 "MANYBODY"_#PKG-MANYBODY,
 "MC"_#PKG-MC,
-"MEAM"_#PKG-MEAM,
 "MESSAGE"_#PKG-MESSAGE,
 "MISC"_#PKG-MISC,
 "MOLECULE"_#PKG-MOLECULE,
@@ -533,37 +532,6 @@ http://lammps.sandia.gov/movies.html#gcmc :ul
 
 :line
 
-MEAM package :link(PKG-MEAM),h4
-
-[Contents:]
-
-A pair style for the modified embedded atom (MEAM) potential.
-
-Please note that the use of the MEAM package is discouraged as
-it has been superseded by the "USER-MEAMC"_#PKG-USER-MEAMC package,
-which is a direct translation of the MEAM package to C++.
-USER-MEAMC contains additional optimizations making it run faster
-than MEAM on most machines, while providing the identical features
-and user interface.
-
-[Author:] Greg Wagner (Northwestern U) while at Sandia.
-
-[Install:]
-
-This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
-extras"_Build_extras.html doc page.
-
-[Supporting info:]
-
-src/MEAM: filenames -> commands
-src/meam/README
-lib/meam/README
-"pair_style meam"_pair_meam.html
-examples/meam :ul
-
-:line
-
 MESSAGE package :link(PKG-MESSAGE),h4
 
 [Contents:]
@@ -1552,10 +1520,9 @@ USER-MEAMC package :link(PKG-USER-MEAMC),h4
 [Contents:]
 
 A pair style for the modified embedded atom (MEAM) potential
-translated from the Fortran version in the "MEAM"_#PKG-MEAM package
-to plain C++. In contrast to the MEAM package, no library
-needs to be compiled and the pair style can be instantiated
-multiple times.
+translated from the Fortran version in the (obsolete) "MEAM" package
+to plain C++. The USER-MEAMC fully replaces the MEAM package, which
+has been removed from LAMMPS after the 12 December 2018 version.
 
 [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg)
 based on the Fortran version of Greg Wagner (Northwestern U) while at
@@ -1565,8 +1532,8 @@ Sandia.
 
 src/USER-MEAMC: filenames -> commands
 src/USER-MEAMC/README
-"pair_style meam/c"_pair_meam.html
-examples/meam :ul
+"pair_style meam/c"_pair_meamc.html
+examples/meamc :ul
 
 :line
 
diff --git a/doc/src/Packages_standard.txt b/doc/src/Packages_standard.txt
index 583ecf39fe..98c1adffcd 100644
--- a/doc/src/Packages_standard.txt
+++ b/doc/src/Packages_standard.txt
@@ -46,7 +46,6 @@ Package, Description, Doc page, Example, Library
 "LATTE"_Packages_details.html#PKG-LATTE, quantum DFTB forces via LATTE, "fix latte"_fix_latte.html, latte, ext
 "MANYBODY"_Packages_details.html#PKG-MANYBODY, many-body potentials, "pair_style tersoff"_pair_tersoff.html, shear, no
 "MC"_Packages_details.html#PKG-MC, Monte Carlo options, "fix gcmc"_fix_gcmc.html, n/a, no
-"MEAM"_Packages_details.html#PKG-MEAM, modified EAM potential, "pair_style meam"_pair_meam.html, meam, int
 "MESSAGE"_Packages_details.html#PKG-MESSAGE, client/server messaging, "message"_message.html, message, int
 "MISC"_Packages_details.html#PKG-MISC, miscellaneous single-file commands, n/a, no, no
 "MOLECULE"_Packages_details.html#PKG-MOLECULE, molecular system force fields, "Howto bioFF"_Howto_bioFF.html, peptide, no
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index 077a7ce69d..cea3db4377 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -53,7 +53,7 @@ Package, Description, Doc page, Example, Library
 "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no
 "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no
 "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no
-"USER-MEAMC"_Packages_details.html#PKG-USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, no
+"USER-MEAMC"_Packages_details.html#PKG-USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meamc.html, meamc, no
 "USER-MESO"_Packages_details.html#PKG-USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, no
 "USER-MGPT"_Packages_details.html#PKG-USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, no
 "USER-MISC"_Packages_details.html#PKG-USER-MISC, single-file contributions, USER-MISC/README, USER/misc, no
diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index d2e53d8b77..02ee582970 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -486,7 +486,7 @@ README for more info on Pizza.py and how to use these scripts.
 reax tool :h4,link(reax_tool)
 
 The reax sub-directory contains stand-alond codes that can
-post-process the output of the "fix reax/bonds"_fix_reax_bonds.html
+post-process the output of the "fix reax/c/bonds"_fix_reaxc_bonds.html
 command from a LAMMPS simulation using "ReaxFF"_pair_reax.html.  See
 the README.txt file for more info.
 
diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 916e9887f9..395f2ad7a9 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -312,9 +312,8 @@ accelerated styles exist.
 "qmmm"_fix_qmmm.html -
 "qtb"_fix_qtb.html -
 "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles
-"reax/bonds"_fix_reax_bonds.html - write out ReaxFF bond information
-"reax/c/bonds"_fix_reax_bonds.html -
-"reax/c/species"_fix_reaxc_species.html -
+"reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information
+"reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information
 "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms
 "restrain"_fix_restrain.html - constrain a bond, angle, dihedral
 "rhok"_fix_rhok.html -
diff --git a/doc/src/fix_reax_bonds.txt b/doc/src/fix_reax_bonds.txt
index 06d30d871a..9cd4ed7610 100644
--- a/doc/src/fix_reax_bonds.txt
+++ b/doc/src/fix_reax_bonds.txt
@@ -6,13 +6,12 @@
 
 :line
 
-fix reax/bonds command :h3
 fix reax/c/bonds command :h3
 fix reax/c/bonds/kk command :h3
 
 [Syntax:]
 
-fix ID group-ID reax/bonds Nevery filename :pre
+fix ID group-ID reaxc/bonds Nevery filename :pre
 
 ID, group-ID are documented in "fix"_fix.html command
 reax/bonds = style name of this fix command
@@ -21,16 +20,14 @@ filename = name of output file :ul
 
 [Examples:]
 
-fix 1 all reax/bonds 100 bonds.tatb
 fix 1 all reax/c/bonds 100 bonds.reaxc :pre
 
 [Description:]
 
-Write out the bond information computed by the ReaxFF potential
-specified by "pair_style reax"_pair_reax.html or "pair_style
-reax/c"_pair_reaxc.html in the exact same format as the original
-stand-alone ReaxFF code of Adri van Duin.  The bond information is
-written to {filename} on timesteps that are multiples of {Nevery},
+Write out the bond information computed by the ReaxFF potential specified
+by "pair_style reax/c"_pair_reaxc.html in the exact same format as the
+original stand-alone ReaxFF code of Adri van Duin.  The bond information
+is written to {filename} on timesteps that are multiples of {Nevery},
 including timestep 0.  For time-averaged chemical species analysis,
 please see the "fix reaxc/c/species"_fix_reaxc_species.html command.
 
@@ -94,12 +91,8 @@ more instructions on how to use the accelerated styles effectively.
 
 [Restrictions:]
 
-The fix reax/bonds command requires that the "pair_style
-reax"_pair_reax.html be invoked.  This fix is part of the REAX
-package.  It is only enabled if LAMMPS was built with that package,
-which also requires the REAX library be built and linked with LAMMPS.
 The fix reax/c/bonds command requires that the "pair_style
-reax/c"_pair_reaxc.html be invoked.  This fix is part of the
+reax/c"_pair_reaxc.html is invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
 package.  See the "Build package"_Build_package.html doc page for more
 info.
@@ -109,7 +102,6 @@ To write gzipped bond files, you must compile LAMMPS with the
 
 [Related commands:]
 
-"pair_style reax"_pair_reax.html, "pair_style
-reax/c"_pair_reaxc.html, "fix reax/c/species"_fix_reaxc_species.html
+"pair_style reax/c"_pair_reaxc.html, "fix reax/c/species"_fix_reaxc_species.html
 
 [Default:] none
diff --git a/doc/src/fix_reaxc_species.txt b/doc/src/fix_reaxc_species.txt
index 980384ff34..60fa3a1d70 100644
--- a/doc/src/fix_reaxc_species.txt
+++ b/doc/src/fix_reaxc_species.txt
@@ -161,7 +161,7 @@ more instructions on how to use the accelerated styles effectively.
 
 [Restrictions:]
 
-The fix species currently only works with "pair_style
+The "fix reax/c/species" currently only works with "pair_style
 reax/c"_pair_reaxc.html and it requires that the "pair_style
 reax/c"_pair_reaxc.html be invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
@@ -177,8 +177,7 @@ It should be possible to extend it to other reactive pair_styles (such as
 
 [Related commands:]
 
-"pair_style reax/c"_pair_reaxc.html, "fix
-reax/bonds"_fix_reax_bonds.html
+"pair_style reax/c"_pair_reaxc.html, "fix reax/c/bonds"_fix_reaxc_bonds.html
 
 [Default:]
 
diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt
index eb52583dce..3853bb77a9 100644
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@@ -135,7 +135,7 @@ Fixes :h1
    fix_qeq_reax
    fix_qmmm
    fix_qtb
-   fix_reax_bonds
+   fix_reaxc_bonds
    fix_reaxc_species
    fix_recenter
    fix_restrain
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 3ec314e09e..c63f39eec4 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -598,7 +598,7 @@ pair_lj_soft.html
 pair_lubricate.html
 pair_lubricateU.html
 pair_mdf.html
-pair_meam.html
+pair_meamc.html
 pair_meam_spline.html
 pair_meam_sw_spline.html
 pair_meso.html
diff --git a/doc/src/pair_hybrid.txt b/doc/src/pair_hybrid.txt
index 59af479b9f..4467ac1d51 100644
--- a/doc/src/pair_hybrid.txt
+++ b/doc/src/pair_hybrid.txt
@@ -70,15 +70,10 @@ other pairwise potential for several different atom type pairs in your
 model, then you should just list the sub-style once and use the
 pair_coeff command to assign parameters for the different type pairs.
 
-NOTE: There are two exceptions to this option to list an individual
-pair style multiple times.  The first is for pair styles implemented
-as Fortran libraries: "pair_style meam"_pair_meam.html and "pair_style
-reax"_pair_reax.html ("pair_style reax/c"_pair_reaxc.html is OK).
-This is because unlike a C++ class, they can not be instantiated
-multiple times, due to the manner in which they were coded in Fortran.
-The second is for GPU-enabled pair styles in the GPU package.  This is
-b/c the GPU package also currently assumes that only one instance of a
-pair style is being used.
+NOTE: There is one exception to this option to list an individual
+pair style multiple times: GPU-enabled pair styles in the GPU package.
+This is because the GPU package currently assumes that only one
+instance of a pair style is being used.
 
 In the pair_coeff commands, the name of a pair style must be added
 after the I,J type specification, with the remaining coefficients
diff --git a/doc/src/pair_meam_spline.txt b/doc/src/pair_meam_spline.txt
index 74adba2432..7a185b4d55 100644
--- a/doc/src/pair_meam_spline.txt
+++ b/doc/src/pair_meam_spline.txt
@@ -152,7 +152,7 @@ info.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "pair_style meam"_pair_meam.html
+"pair_coeff"_pair_coeff.html, "pair_style meam/c"_pair_meamc.html
 
 [Default:] none
 
diff --git a/doc/src/pair_meam_sw_spline.txt b/doc/src/pair_meam_sw_spline.txt
index 77322953cf..a9ad3484d3 100644
--- a/doc/src/pair_meam_sw_spline.txt
+++ b/doc/src/pair_meam_sw_spline.txt
@@ -116,7 +116,7 @@ info.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "pair_style meam"_pair_meam.html,
+"pair_coeff"_pair_coeff.html, "pair_style meam/c"_pair_meamc.html,
 "pair_style meam/spline"_pair_meam_spline.html
 
 [Default:] none
diff --git a/doc/src/pair_reax.txt b/doc/src/pair_reax.txt
deleted file mode 100644
index a3b84955cd..0000000000
--- a/doc/src/pair_reax.txt
+++ /dev/null
@@ -1,216 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-pair_style reax command :h3
-
-[Syntax:]
-
-pair_style reax hbcut hbnewflag tripflag precision :pre
-
-hbcut = hydrogen-bond cutoff (optional) (distance units)
-hbnewflag = use old or new hbond function style (0 or 1) (optional)
-tripflag = apply stabilization to all triple bonds (0 or 1) (optional)
-precision = precision for charge equilibration (optional) :ul
-
-[Examples:]
-
-pair_style reax
-pair_style reax 10.0 0 1 1.0e-5
-pair_coeff * * ffield.reax 3 1 2 2
-pair_coeff * * ffield.reax 3 NULL NULL 3 :pre
-
-[Description:]
-
-Style {reax} computes the ReaxFF potential of van Duin, Goddard and
-co-workers.  ReaxFF uses distance-dependent bond-order functions to
-represent the contributions of chemical bonding to the potential
-energy. There is more than one version of ReaxFF. The version
-implemented in LAMMPS uses the functional forms documented in the
-supplemental information of the following paper:
-"(Chenoweth)"_#Chenoweth_20081.  The version integrated into LAMMPS matches
-the most up-to-date version of ReaxFF as of summer 2010.
-
-WARNING: pair style reax is now deprecated and will soon be retired. Users
-should switch to "pair_style reax/c"_pair_reaxc.html. The {reax} style
-differs from the {reax/c} style in the lo-level implementation details.
-The {reax} style is a
-Fortran library, linked to LAMMPS.  The {reax/c} style was initially
-implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.
-
-LAMMPS requires that a file called ffield.reax be provided, containing
-the ReaxFF parameters for each atom type, bond type, etc. The format
-is identical to the ffield file used by van Duin and co-workers. The
-filename is required as an argument in the pair_coeff command. Any
-value other than "ffield.reax" will be rejected (see below).
-
-LAMMPS provides several different versions of ffield.reax in its
-potentials dir, each called potentials/ffield.reax.label.  These are
-documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N.
-
-NOTE: We do not distribute a wide variety of ReaxFF force field files
-with LAMMPS.  Adri van Duin's group at PSU is the central repository
-for this kind of data as they are continuously deriving and updating
-parameterizations for different classes of materials.  You can submit
-a contact request at the Materials Computation Center (MCC) website
-"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc,
-describing the material(s) you are interested in modeling with ReaxFF.
-They can tell
-you what is currently available or what it would take to create a
-suitable ReaxFF parameterization.
-
-The format of these files is identical to that used originally by van
-Duin.  We have tested the accuracy of {pair_style reax} potential
-against the original ReaxFF code for the systems mentioned above.  You
-can use other ffield files for specific chemical systems that may be
-available elsewhere (but note that their accuracy may not have been
-tested).
-
-The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are
-optional arguments.  If none are provided, default settings are used:
-{hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use
-new hbond function style), {tripflag} = 1 (apply stabilization to all
-triple bonds), and {precision} = 1.0e-6 (one part in 10^6).  If you
-wish to override any of these defaults, then all of the settings must
-be specified.
-
-Two examples using {pair_style reax} are provided in the examples/reax
-sub-directory, along with corresponding examples for
-"pair_style reax/c"_pair_reaxc.html. Note that while the energy and force
-calculated by both of these pair styles match very closely, the
-contributions due to the valence angles differ slightly due to
-the fact that with {pair_style reax/c} the default value of {thb_cutoff_sq}
-is 0.00001, while for {pair_style reax} it is hard-coded to be 0.001.
-
-Use of this pair style requires that a charge be defined for every
-atom since the {reax} pair style performs a charge equilibration (QEq)
-calculation.  See the "atom_style"_atom_style.html and
-"read_data"_read_data.html commands for details on how to specify
-charges.
-
-The thermo variable {evdwl} stores the sum of all the ReaxFF potential
-energy contributions, with the exception of the Coulombic and charge
-equilibration contributions which are stored in the thermo variable
-{ecoul}.  The output of these quantities is controlled by the
-"thermo"_thermo.html command.
-
-This pair style tallies a breakdown of the total ReaxFF potential
-energy into sub-categories, which can be accessed via the "compute
-pair"_compute_pair.html command as a vector of values of length 14.
-The 14 values correspond to the following sub-categories (the variable
-names in italics match those used in the ReaxFF FORTRAN library):
-
-{eb} = bond energy
-{ea} = atom energy
-{elp} = lone-pair energy
-{emol} = molecule energy (always 0.0)
-{ev} = valence angle energy
-{epen} = double-bond valence angle penalty
-{ecoa} = valence angle conjugation energy
-{ehb} = hydrogen bond energy
-{et} = torsion energy
-{eco} = conjugation energy
-{ew} = van der Waals energy
-{ep} = Coulomb energy
-{efi} = electric field energy (always 0.0)
-{eqeq} = charge equilibration energy :ol
-
-To print these quantities to the log file (with descriptive column
-headings) the following commands could be included in an input script:
-
-compute reax all pair reax
-variable eb  	 equal c_reax\[1\]
-variable ea  	 equal c_reax\[2\]
-...
-variable eqeq 	 equal c_reax\[14\]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
-
-Only a single pair_coeff command is used with the {reax} style which
-specifies a ReaxFF potential file with parameters for all needed
-elements.  These are mapped to LAMMPS atom types by specifying N
-additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-
-filename
-N indices = mapping of ReaxFF elements to atom types :ul
-
-The specification of the filename and the mapping of LAMMPS atom types
-recognized by the ReaxFF is done differently than for other LAMMPS
-potentials, due to the non-portable difficulty of passing character
-strings (e.g. filename, element names) between C++ and Fortran.
-
-The filename has to be "ffield.reax" and it has to exist in the
-directory you are running LAMMPS in.  This means you cannot prepend a
-path to the file in the potentials dir.  Rather, you should copy that
-file into the directory you are running from.  If you wish to use
-another ReaxFF potential file, then name it "ffield.reax" and put it
-in the directory you run from.
-
-In the ReaxFF potential file, near the top, after the general
-parameters, is the atomic parameters section that contains element
-names, each with a couple dozen numeric parameters.  If there are M
-elements specified in the {ffield} file, think of these as numbered 1
-to M. Each of the N indices you specify for the N atom types of LAMMPS
-atoms must be an integer from 1 to M.  Atoms with LAMMPS type 1 will
-be mapped to whatever element you specify as the first index value,
-etc.  If a mapping value is specified as NULL, the mapping is not
-performed.  This can be used when a ReaxFF potential is used as part
-of the {hybrid} pair style.  The NULL values are placeholders for atom
-types that will be used with other potentials.
-
-NOTE: Currently the reax pair style cannot be used as part of the
-{hybrid} pair style.  Some additional changes still need to be made to
-enable this.
-
-As an example, say your LAMMPS simulation has 4 atom types and the
-elements are ordered as C, H, O, N in the {ffield} file.  If you want
-the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
-H, you would use the following pair_coeff command:
-
-pair_coeff * * ffield.reax 1 1 4 2 :pre
-
-:line
-
-[Mixing, shift, table, tail correction, restart, rRESPA info]:
-
-This pair style does not support the "pair_modify"_pair_modify.html
-mix, shift, table, and tail options.
-
-This pair style does not write its information to "binary restart
-files"_restart.html, since it is stored in potential files.  Thus, you
-need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-
-This pair style can only be used via the {pair} keyword of the
-"run_style respa"_run_style.html command.  It does not support the
-{inner}, {middle}, {outer} keywords.
-
-[Restrictions:]
-
-The ReaxFF potential files provided with LAMMPS in the potentials
-directory are parameterized for real "units"_units.html.  You can use
-the ReaxFF potential with any LAMMPS units, but you would need to
-create your own potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "real" units.
-
-[Related commands:]
-
-"pair_coeff"_pair_coeff.html, "pair_style reax/c"_pair_reaxc.html,
-"fix_reax_bonds"_fix_reax_bonds.html
-
-[Default:]
-
-The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1,
-{precision} = 1.0e-6.
-
-:line
-
-:link(Chenoweth_20081)
-[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
-Journal of Physical Chemistry A, 112, 1040-1053 (2008).
diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt
index e63f4a90ee..636f472b88 100644
--- a/doc/src/pair_reaxc.txt
+++ b/doc/src/pair_reaxc.txt
@@ -37,7 +37,7 @@ pair_coeff * * ffield.reax C H O N :pre
 Style {reax/c} computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
-energy. There is more than one version of ReaxFF.  The version
+energy. There is more than one version of ReaxFF. The version
 implemented in LAMMPS uses the functional forms documented in the
 supplemental information of the following paper: "(Chenoweth et al.,
 2008)"_#Chenoweth_20082.  The version integrated into LAMMPS matches
@@ -56,11 +56,10 @@ consideration when using the {reax/c/kk} style is the choice of either
 half or full neighbor lists. This setting can be changed using the
 Kokkos "package"_package.html command.
 
-The {reax/c} style differs from the "pair_style reax"_pair_reax.html
-command in the lo-level implementation details.  The {reax} style is a
-Fortran library, linked to LAMMPS.  The {reax/c} style was initially
-implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.
+The {reax/c} style differs from the (obsolete) "pair_style reax"
+command in the implementation details.  The {reax} style was a
+Fortran library, linked to LAMMPS.  The {reax} style has been removed
+from LAMMPS after the 12 December 2018 version.
 
 LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
@@ -338,8 +337,7 @@ appropriate units if your simulation doesn't use "real" units.
 
 "pair_coeff"_pair_coeff.html, "fix qeq/reax"_fix_qeq_reax.html, "fix
 reax/c/bonds"_fix_reax_bonds.html, "fix
-reax/c/species"_fix_reaxc_species.html, "pair_style
-reax"_pair_reax.html
+reax/c/species"_fix_reaxc_species.html
 
 [Default:]
 
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 46a4f31dd4..ea746f8943 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -226,8 +226,7 @@ accelerated styles exist.
 "lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
 "mdpd"_pair_meso.html - mDPD particle interactions
 "mdpd/rhosum"_pair_meso.html - mDPD particle interactions for mass density
-"meam"_pair_meam.html - modified embedded atom method (MEAM) in Fortran
-"meam/c"_pair_meam.html - modified embedded atom method (MEAM) in C
+"meam/c"_pair_meamc.html - modified embedded atom method (MEAM) in C
 "meam/spline"_pair_meam_spline.html - splined version of MEAM
 "meam/sw/spline"_pair_meam_sw_spline.html - splined version of MEAM with a Stillinger-Weber term
 "mgpt"_pair_mgpt.html - simplified model generalized pseudopotential theory (MGPT) potential
@@ -260,7 +259,6 @@ accelerated styles exist.
 "polymorphic"_pair_polymorphic.html - polymorphic 3-body potential
 "python"_pair_python.html -
 "quip"_pair_quip.html -
-"reax"_pair_reax.html - ReaxFF potential in Fortran
 "reax/c"_pair_reaxc.html - ReaxFF potential in C
 "rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
 "resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index ca79051053..7a7ad86d0d 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -63,7 +63,7 @@ Pair Styles :h1
    pair_lubricate
    pair_lubricateU
    pair_mdf
-   pair_meam
+   pair_meamc
    pair_meam_spline
    pair_meam_sw_spline
    pair_meso
@@ -82,7 +82,6 @@ Pair Styles :h1
    pair_polymorphic
    pair_python
    pair_quip
-   pair_reax
    pair_reaxc
    pair_resquared
    pair_sdk
diff --git a/tools/reax/README.txt b/tools/reax/README.txt
index 2a7ff29f26..3c9fe4506b 100644
--- a/tools/reax/README.txt
+++ b/tools/reax/README.txt
@@ -4,19 +4,7 @@
 The programs in this folder can be used to analyze the
 output of simulations using the ReaxFF potentials;
 
-mol_fra.c: reads the output of fix reax/bonds
-	   and identifies fragments
-   Compile it using a C compiler
-   To test, run it with Cutoff.dic and bonds.reax
-   Contact: Aidan Thompson
-
-bondConnectCheck.f90: reads the output of fix reax/bonds.
-   Does not do fragment analysis.
-   Compile it using FORTRAN compiler
-   To test, run it with bonds.reax
-   Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>
-
 reaxc_bond.pl: reads the bonding information in the
                 .trj file produced by pair_style reax/c and
-                outputs molecule counts for each frame.  
+                outputs molecule counts for each frame.
 

From e2c39a1acdca11f38885043d26cf9476c6371b63 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 14:38:58 -0500
Subject: [PATCH 072/405] rename page for fix reax/c/bonds

---
 doc/src/{fix_reax_bonds.txt => fix_reaxc_bonds.txt} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename doc/src/{fix_reax_bonds.txt => fix_reaxc_bonds.txt} (100%)

diff --git a/doc/src/fix_reax_bonds.txt b/doc/src/fix_reaxc_bonds.txt
similarity index 100%
rename from doc/src/fix_reax_bonds.txt
rename to doc/src/fix_reaxc_bonds.txt

From 1933c2eb5fd3045b24976484999fcff80beb58b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 14:51:21 -0500
Subject: [PATCH 073/405] next chunk of documentation changes for the removal
 of REAX and MEAM

---
 doc/src/Commands_pair.txt                   |  1 -
 doc/src/Packages_details.txt                | 40 ++-------------------
 doc/src/Packages_standard.txt               |  1 -
 doc/src/Tools.txt                           |  2 +-
 doc/src/compute_pair.txt                    |  6 ++--
 doc/src/lammps.book                         |  2 +-
 doc/src/pair_reaxc.txt                      | 10 +++---
 doc/utils/sphinx-config/false_positives.txt |  1 +
 8 files changed, 13 insertions(+), 50 deletions(-)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index c6e60ecd59..2691ccaebf 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -193,7 +193,6 @@ OPT.
 "polymorphic"_pair_polymorphic.html,
 "python"_pair_python.html,
 "quip"_pair_quip.html,
-"reax"_pair_reax.html,
 "reax/c (ko)"_pair_reaxc.html,
 "rebo (io)"_pair_airebo.html,
 "resquared (go)"_pair_resquared.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 2d04d4e517..4768c50ca4 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -55,7 +55,6 @@ as contained in the file name.
 "POEMS"_#PKG-POEMS,
 "PYTHON"_#PKG-PYTHON,
 "QEQ"_#PKG-QEQ,
-"REAX"_#PKG-REAX,
 "REPLICA"_#PKG-REPLICA2,
 "RIGID"_#PKG-RIGID,
 "SHOCK"_#PKG-SHOCK,
@@ -802,38 +801,6 @@ examples/streitz :ul
 
 :line
 
-REAX package :link(PKG-REAX),h4
-
-[Contents:]
-
-NOTE: the use of the REAX package is discouraged, as it is no longer
-maintained. Please use the "USER-REAXC"_#PKG-USER-REAXC package instead,
-and possibly the KOKKOS enabled variant of that, which has a more robust
-memory management.
-
-A pair style which wraps a Fortran library which implements the ReaxFF
-potential, which is a universal reactive force field.  Also included is
-a "fix reax/bonds"_fix_reax_bonds.html command for monitoring molecules
-as bonds are created and destroyed.
-
-[Author:] Aidan Thompson (Sandia).
-
-[Install:]
-
-This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
-extras"_Build_extras.html doc page.
-
-[Supporting info:]
-
-src/REAX: filenames -> commands
-lib/reax/README
-"pair_style reax"_pair_reax.html
-"fix reax/bonds"_fix_reax_bonds.html
-examples/reax :ul
-
-:line
-
 REPLICA package :link(PKG-REPLICA2),h4
 
 [Contents:]
@@ -1861,9 +1828,8 @@ USER-REAXC package :link(PKG-USER-REAXC),h4
 
 [Contents:]
 
-A pair style which implements the ReaxFF potential in C/C++ (in
-contrast to the "REAX package"_#PKG-REAX and its Fortran library).  ReaxFF
-is universal reactive force field.  See the src/USER-REAXC/README file
+A pair style which implements the ReaxFF potential in C/C++.  ReaxFF
+is a universal reactive force field.  See the src/USER-REAXC/README file
 for more info on differences between the two packages.  Also two fixes
 for monitoring molecules as bonds are created and destroyed.
 
@@ -1874,7 +1840,7 @@ for monitoring molecules as bonds are created and destroyed.
 src/USER-REAXC: filenames -> commands
 src/USER-REAXC/README
 "pair_style reax/c"_pair_reaxc.html
-"fix reax/c/bonds"_fix_reax_bonds.html
+"fix reax/c/bonds"_fix_reaxc_bonds.html
 "fix reax/c/species"_fix_reaxc_species.html
 examples/reax :ul
 
diff --git a/doc/src/Packages_standard.txt b/doc/src/Packages_standard.txt
index 98c1adffcd..7fb1d99174 100644
--- a/doc/src/Packages_standard.txt
+++ b/doc/src/Packages_standard.txt
@@ -56,7 +56,6 @@ Package, Description, Doc page, Example, Library
 "POEMS"_Packages_details.html#PKG-POEMS, coupled rigid body motion, "fix poems"_fix_poems.html, rigid, int
 "PYTHON"_Packages_details.html#PKG-PYTHON, embed Python code in an input script, "python"_python.html, python, sys
 "QEQ"_Packages_details.html#PKG-QEQ, QEq charge equilibration, "fix qeq"_fix_qeq.html, qeq, no
-"REAX"_Packages_details.html#PKG-REAX, ReaxFF potential (Fortran), "pair_style reax"_pair_reax.html, reax, int
 "REPLICA"_Packages_details.html#PKG-REPLICA2, multi-replica methods, "Howto replica"_Howto_replica.html, tad, no
 "RIGID"_Packages_details.html#PKG-RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, no
 "SHOCK"_Packages_details.html#PKG-SHOCK, shock loading methods, "fix msst"_fix_msst.html, n/a, no
diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 02ee582970..88c8f0f77f 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -487,7 +487,7 @@ reax tool :h4,link(reax_tool)
 
 The reax sub-directory contains stand-alond codes that can
 post-process the output of the "fix reax/c/bonds"_fix_reaxc_bonds.html
-command from a LAMMPS simulation using "ReaxFF"_pair_reax.html.  See
+command from a LAMMPS simulation using "ReaxFF"_pair_reaxc.html.  See
 the README.txt file for more info.
 
 These tools were written by Aidan Thompson at Sandia.
diff --git a/doc/src/compute_pair.txt b/doc/src/compute_pair.txt
index 1ced6eecfc..c1bd4f74d9 100644
--- a/doc/src/compute_pair.txt
+++ b/doc/src/compute_pair.txt
@@ -24,7 +24,7 @@ nsub = {n}-instance of a sub-style, if a pair style is used multiple times in a
 compute 1 all pair gauss
 compute 1 all pair lj/cut/coul/cut ecoul
 compute 1 all pair tersoff 2 epair
-compute 1 all pair reax :pre
+compute 1 all pair reax/c :pre
 
 [Description:]
 
@@ -60,8 +60,8 @@ corrections, even if they are enabled via the
 "pair_modify"_pair_modify.html command.
 
 Some pair styles tally additional quantities, e.g. a breakdown of
-potential energy into a dozen or so components is tallied by the
-"pair_style reax"_pair_reax.html command.  These values (1 or more)
+potential energy into 14 components is tallied by the "pair_style
+reax/c"_pair_reaxc.html command.  These values (1 or more)
 are stored as a global vector by this compute.  See the doc page for
 "individual pair styles"_pair_style.html for info on these values.
 
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index c63f39eec4..e38aefce5f 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -356,7 +356,7 @@ fix_qeq_comb.html
 fix_qeq_reax.html
 fix_qmmm.html
 fix_qtb.html
-fix_reax_bonds.html
+fix_reaxc_bonds.html
 fix_reaxc_species.html
 fix_recenter.html
 fix_restrain.html
diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt
index 636f472b88..37482beacf 100644
--- a/doc/src/pair_reaxc.txt
+++ b/doc/src/pair_reaxc.txt
@@ -97,9 +97,8 @@ correspond to those used by Adri van Duin's stand-alone serial
 code. If these are changed by setting control variables in the control
 file, the results from LAMMPS and the serial code will not agree.
 
-Two examples using {pair_style reax/c} are provided in the examples/reax
-sub-directory, along with corresponding examples for
-"pair_style reax"_pair_reax.html.
+Examples using {pair_style reax/c} are provided in the examples/reax
+sub-directory.
 
 Use of this pair style requires that a charge be defined for every
 atom.  See the "atom_style"_atom_style.html and
@@ -192,8 +191,7 @@ where N is the number of LAMMPS atom types:
 filename
 N indices = ReaxFF elements :ul
 
-The filename is the ReaxFF potential file.  Unlike for the {reax}
-pair style, any filename can be used.
+The filename is the ReaxFF potential file.
 
 In the ReaxFF potential file, near the top, after the general
 parameters, is the atomic parameters section that contains element
@@ -336,7 +334,7 @@ appropriate units if your simulation doesn't use "real" units.
 [Related commands:]
 
 "pair_coeff"_pair_coeff.html, "fix qeq/reax"_fix_qeq_reax.html, "fix
-reax/c/bonds"_fix_reax_bonds.html, "fix
+reax/c/bonds"_fix_reaxc_bonds.html, "fix
 reax/c/species"_fix_reaxc_species.html
 
 [Default:]
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index de60206304..945d3982e4 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1522,6 +1522,7 @@ mdf
 mdpd
 mDPD
 meam
+meamc
 MEAMC
 meamf
 meanDist

From 0b5c273e2db77633d08640db1c6d313472f2be4e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 15:16:34 -0500
Subject: [PATCH 074/405] update examples for removal of reax and meam

---
 examples/meam/in.meam                      |  30 ---
 examples/meam/log.27Nov18.meam.g++.1       |  96 ----------
 examples/meam/log.27Nov18.meam.g++.4       |  96 ----------
 examples/meam/log.27Nov18.meam.shear.g++.1 | 209 ---------------------
 examples/meam/log.27Nov18.meam.shear.g++.4 | 209 ---------------------
 examples/reax/README                       |   8 +-
 examples/reax/in.reax.rdx                  |  52 -----
 examples/reax/in.reax.tatb                 |  53 ------
 examples/reax/log.8March18.reax.rdx.g++.1  | 107 -----------
 examples/reax/log.8March18.reax.rdx.g++.4  | 107 -----------
 examples/reax/log.8March18.reax.tatb.g++.1 | 103 ----------
 examples/reax/log.8March18.reax.tatb.g++.4 | 103 ----------
 12 files changed, 2 insertions(+), 1171 deletions(-)
 delete mode 100644 examples/meam/in.meam
 delete mode 100644 examples/meam/log.27Nov18.meam.g++.1
 delete mode 100644 examples/meam/log.27Nov18.meam.g++.4
 delete mode 100644 examples/meam/log.27Nov18.meam.shear.g++.1
 delete mode 100644 examples/meam/log.27Nov18.meam.shear.g++.4
 delete mode 100644 examples/reax/in.reax.rdx
 delete mode 100644 examples/reax/in.reax.tatb
 delete mode 100644 examples/reax/log.8March18.reax.rdx.g++.1
 delete mode 100644 examples/reax/log.8March18.reax.rdx.g++.4
 delete mode 100644 examples/reax/log.8March18.reax.tatb.g++.1
 delete mode 100644 examples/reax/log.8March18.reax.tatb.g++.4

diff --git a/examples/meam/in.meam b/examples/meam/in.meam
deleted file mode 100644
index b4463be365..0000000000
--- a/examples/meam/in.meam
+++ /dev/null
@@ -1,30 +0,0 @@
-# Test of MEAM potential for SiC system
-
-units		metal
-boundary	p p p
-
-atom_style	atomic
-
-read_data	data.meam
-
-pair_style	meam
-pair_coeff	* * library.meam Si C SiC.meam Si C
-
-neighbor	0.3 bin
-neigh_modify	delay 10
-
-fix		1 all nve
-thermo		10
-timestep	0.001
-
-#dump		1 all atom 50 dump.meam
-
-#dump		2 all image 10 image.*.jpg element element &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3 element Si C
-
-#dump		3 all movie 10 movie.mpg element element &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 element Si C
-
-run		100
diff --git a/examples/meam/log.27Nov18.meam.g++.1 b/examples/meam/log.27Nov18.meam.g++.1
deleted file mode 100644
index 502d919923..0000000000
--- a/examples/meam/log.27Nov18.meam.g++.1
+++ /dev/null
@@ -1,96 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Test of MEAM potential for SiC system
-
-units		metal
-boundary	p p p
-
-atom_style	atomic
-
-read_data	data.meam
-  orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  128 atoms
-
-pair_style	meam
-WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
-pair_coeff	* * library.meam Si C SiC.meam Si C
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file SiC.meam with DATE: 2007-06-11
-
-neighbor	0.3 bin
-neigh_modify	delay 10
-
-fix		1 all nve
-thermo		10
-timestep	0.001
-
-#dump		1 all atom 50 dump.meam
-
-#dump		2 all image 10 image.*.jpg element element #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3 element Si C
-
-#dump		3 all movie 10 movie.mpg element element #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 element Si C
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 8.103 | 8.103 | 8.103 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -636.38121            0   -636.38121   -76571.819 
-      10    1807.8862   -666.21959            0   -636.54126   -150571.49 
-      20    1932.4467    -668.2581            0   -636.53498   -120223.52 
-      30    1951.3652   -668.58139            0   -636.54771    -100508.4 
-      40    2172.5974   -672.22715            0    -636.5617   -110753.34 
-      50    2056.9149   -670.33108            0   -636.56468   -105418.07 
-      60    1947.9564   -668.52788            0   -636.55015   -111413.04 
-      70    1994.7712   -669.28849            0   -636.54225   -109645.76 
-      80    2126.0903   -671.43755            0   -636.53557   -97475.831 
-      90     2065.755    -670.4349            0   -636.52338   -95858.837 
-     100    2051.4553   -670.20799            0   -636.53122    -107068.9 
-Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms
-
-Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 timesteps/s
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.050821   | 0.050821   | 0.050821   |   0.0 | 93.17
-Neigh   | 0.0026484  | 0.0026484  | 0.0026484  |   0.0 |  4.86
-Comm    | 0.0006423  | 0.0006423  | 0.0006423  |   0.0 |  1.18
-Output  | 0.00011492 | 0.00011492 | 0.00011492 |   0.0 |  0.21
-Modify  | 0.00021195 | 0.00021195 | 0.00021195 |   0.0 |  0.39
-Other   |            | 0.0001101  |            |       |  0.20
-
-Nlocal:    128 ave 128 max 128 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    543 ave 543 max 543 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1526 ave 1526 max 1526 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  3052 ave 3052 max 3052 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 3052
-Ave neighs/atom = 23.8438
-Neighbor list builds = 10
-Dangerous builds = 10
-Total wall time: 0:00:00
diff --git a/examples/meam/log.27Nov18.meam.g++.4 b/examples/meam/log.27Nov18.meam.g++.4
deleted file mode 100644
index d02591e122..0000000000
--- a/examples/meam/log.27Nov18.meam.g++.4
+++ /dev/null
@@ -1,96 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Test of MEAM potential for SiC system
-
-units		metal
-boundary	p p p
-
-atom_style	atomic
-
-read_data	data.meam
-  orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  128 atoms
-
-pair_style	meam
-WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
-pair_coeff	* * library.meam Si C SiC.meam Si C
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file SiC.meam with DATE: 2007-06-11
-
-neighbor	0.3 bin
-neigh_modify	delay 10
-
-fix		1 all nve
-thermo		10
-timestep	0.001
-
-#dump		1 all atom 50 dump.meam
-
-#dump		2 all image 10 image.*.jpg element element #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3 element Si C
-
-#dump		3 all movie 10 movie.mpg element element #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 element Si C
-
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 8.024 | 8.026 | 8.027 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -636.38121            0   -636.38121   -76571.819 
-      10    1807.8862   -666.21959            0   -636.54126   -150571.49 
-      20    1932.4467    -668.2581            0   -636.53498   -120223.52 
-      30    1951.3652   -668.58139            0   -636.54771    -100508.4 
-      40    2172.5974   -672.22715            0    -636.5617   -110753.34 
-      50    2056.9149   -670.33108            0   -636.56468   -105418.07 
-      60    1947.9564   -668.52788            0   -636.55015   -111413.04 
-      70    1994.7712   -669.28849            0   -636.54225   -109645.76 
-      80    2126.0903   -671.43755            0   -636.53557   -97475.831 
-      90     2065.755    -670.4349            0   -636.52338   -95858.837 
-     100    2051.4553   -670.20799            0   -636.53122    -107068.9 
-Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms
-
-Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s
-95.5% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.019888   | 0.020242   | 0.020626   |   0.2 | 85.33
-Neigh   | 0.00071859 | 0.00076133 | 0.00082922 |   0.0 |  3.21
-Comm    | 0.0019681  | 0.0022618  | 0.002651   |   0.5 |  9.53
-Output  | 0.00018048 | 0.0002225  | 0.00034213 |   0.0 |  0.94
-Modify  | 8.2016e-05 | 8.6308e-05 | 9.203e-05  |   0.0 |  0.36
-Other   |            | 0.000147   |            |       |  0.62
-
-Nlocal:    32 ave 36 max 30 min
-Histogram: 1 2 0 0 0 0 0 0 0 1
-Nghost:    293.75 ave 305 max 285 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs:    381.5 ave 413 max 334 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-FullNghs:  763 ave 866 max 678 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-
-Total # of neighbors = 3052
-Ave neighs/atom = 23.8438
-Neighbor list builds = 10
-Dangerous builds = 10
-Total wall time: 0:00:00
diff --git a/examples/meam/log.27Nov18.meam.shear.g++.1 b/examples/meam/log.27Nov18.meam.shear.g++.1
deleted file mode 100644
index 8eab38bc70..0000000000
--- a/examples/meam/log.27Nov18.meam.shear.g++.1
+++ /dev/null
@@ -1,209 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d metal shear simulation
-
-units		metal
-boundary	s s p
-
-atom_style	atomic
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 16.0 0 10.0 0 2.828427
-create_box	3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
-  1 by 1 by 1 MPI processor grid
-
-lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms	1 box
-Created 1912 atoms
-  Time spent = 0.0007267 secs
-
-pair_style	meam
-WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file Ni.meam with DATE: 2007-06-11
-
-neighbor	0.3 bin
-neigh_modify	delay 5
-
-region		lower block INF INF INF 0.9 INF INF
-region		upper block INF INF 6.1 INF INF INF
-group		lower region lower
-264 atoms in group lower
-group		upper region upper
-264 atoms in group upper
-group		boundary union lower upper
-528 atoms in group boundary
-group		mobile subtract all boundary
-1384 atoms in group mobile
-
-set		group lower type 2
-  264 settings made for type
-set		group upper type 3
-  264 settings made for type
-
-# void
-
-#region		void cylinder z 8 5 2.5 INF INF
-#delete_atoms	region void
-
-# temp controllers
-
-compute		new3d mobile temp
-compute		new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity	mobile create 300.0 5812775 temp new3d
-fix		1 all nve
-fix		2 boundary setforce 0.0 0.0 0.0
-
-fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify	3 temp new3d
-
-thermo		25
-thermo_modify	temp new3d
-WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
-
-timestep	0.001
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 27 17 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 9.788 | 9.788 | 9.788 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
-      25    222.78953   -8188.1215            0   -8148.2941    9095.9008     19547.02 
-      50          300   -8149.7654            0   -8096.1353    10633.141    19684.382 
-      75    304.80657   -8163.4557            0   -8108.9665     7045.457    19759.745 
-     100          300   -8173.6884            0   -8120.0584     5952.521    19886.589 
-Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms
-
-Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 timesteps/s
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.87012    | 0.87012    | 0.87012    |   0.0 | 97.27
-Neigh   | 0.01798    | 0.01798    | 0.01798    |   0.0 |  2.01
-Comm    | 0.0016143  | 0.0016143  | 0.0016143  |   0.0 |  0.18
-Output  | 0.00011492 | 0.00011492 | 0.00011492 |   0.0 |  0.01
-Modify  | 0.0035381  | 0.0035381  | 0.0035381  |   0.0 |  0.40
-Other   |            | 0.001176   |            |       |  0.13
-
-Nlocal:    1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1672 ave 1672 max 1672 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    23806 ave 23806 max 23806 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  47612 ave 47612 max 47612 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 47612
-Ave neighs/atom = 24.9017
-Neighbor list builds = 5
-Dangerous builds = 0
-
-# shear
-
-velocity	upper set 1.0 0 0
-velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix		3
-fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify	3 temp new2d
-
-#dump		1 all atom 500 dump.meam.shear
-
-#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify	2 pad 4
-
-#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify	3 pad 4
-
-thermo		100
-thermo_modify	temp new2d
-WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
-
-reset_timestep	0
-run		3000
-Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0    300.39988   -8173.6884            0   -8137.8874    4992.9811    19894.297 
-     100    292.06374   -8177.7096            0   -8142.9021    2568.3762     19871.53 
-     200    306.69894   -8177.1357            0    -8140.584    874.24259     20047.24 
-     300    295.68229   -8172.9213            0   -8137.6825   -1049.0836    20091.759 
-     400    308.99958   -8169.6355            0   -8132.8096   -1785.9335    20121.698 
-     500    303.85723    -8163.984            0   -8127.7709   -150.56268    20183.813 
-     600          300   -8157.7632            0   -8122.0099    1492.5742    20279.887 
-     700          300   -8148.1328            0   -8112.3794    3506.9234    20435.302 
-     800          300   -8139.1821            0   -8103.4288    3628.3957    20509.519 
-     900    305.03425   -8126.7734            0   -8090.4201    5316.2206    20638.992 
-    1000    304.00321   -8112.1616            0   -8075.9311    7441.9638    20767.243 
-    1100    304.14041   -8096.5041            0   -8060.2573    9646.6972    20888.167 
-    1200    302.78454   -8080.5931            0   -8044.5079    11516.208    20995.917 
-    1300    308.67064   -8061.6724            0   -8024.8857    11496.471    21130.013 
-    1400    309.82994     -8046.27            0   -8009.3451    12926.819    21247.271 
-    1500          300   -8035.0317            0   -7999.2784    15346.797    21370.637 
-    1600          300   -8030.6636            0   -7994.9102     14803.43    21496.446 
-    1700          300   -8024.4819            0   -7988.7286    13175.257    21611.262 
-    1800          300   -8022.8531            0   -7987.0998     10315.63    21743.178 
-    1900          300   -8028.4095            0   -7992.6561    6882.0635    21855.551 
-    2000          300   -8036.9005            0   -8001.1472    3508.9237    21983.802 
-    2100          300   -8037.8224            0   -8002.0691    2724.0594    22112.054 
-    2200    306.93248   -8035.3297            0   -7998.7501    4400.6008    22228.091 
-    2300    306.24125    -8036.748            0   -8000.2508    6075.0546    22352.678 
-    2400          300   -8038.8534            0      -8003.1    8701.8498    22465.051 
-    2500    308.34129   -8034.0796            0   -7997.3322     10977.68    22600.632 
-    2600    299.70072   -8028.8815            0   -7993.1638     15468.97    22715.447 
-    2700    298.78276   -8019.1655            0   -7983.5572    18076.132    22844.921 
-    2800    305.57845   -8014.3542            0    -7977.936    17573.035    22962.179 
-    2900          300   -8015.7677            0   -7980.0144    13461.463    23087.988 
-    3000          300   -8010.5908            0   -7974.8375    9333.4855    23199.139 
-Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms
-
-Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 28.489     | 28.489     | 28.489     |   0.0 | 96.71
-Neigh   | 0.77356    | 0.77356    | 0.77356    |   0.0 |  2.63
-Comm    | 0.052517   | 0.052517   | 0.052517   |   0.0 |  0.18
-Output  | 0.00095224 | 0.00095224 | 0.00095224 |   0.0 |  0.00
-Modify  | 0.10813    | 0.10813    | 0.10813    |   0.0 |  0.37
-Other   |            | 0.03525    |            |       |  0.12
-
-Nlocal:    1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1668 ave 1668 max 1668 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    23391 ave 23391 max 23391 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  46782 ave 46782 max 46782 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 46782
-Ave neighs/atom = 24.4676
-Neighbor list builds = 219
-Dangerous builds = 0
-Total wall time: 0:00:30
diff --git a/examples/meam/log.27Nov18.meam.shear.g++.4 b/examples/meam/log.27Nov18.meam.shear.g++.4
deleted file mode 100644
index 708e470925..0000000000
--- a/examples/meam/log.27Nov18.meam.shear.g++.4
+++ /dev/null
@@ -1,209 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d metal shear simulation
-
-units		metal
-boundary	s s p
-
-atom_style	atomic
-lattice		fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region		box block 0 16.0 0 10.0 0 2.828427
-create_box	3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
-  2 by 2 by 1 MPI processor grid
-
-lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms	1 box
-Created 1912 atoms
-  Time spent = 0.000408649 secs
-
-pair_style	meam
-WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
-pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file Ni.meam with DATE: 2007-06-11
-
-neighbor	0.3 bin
-neigh_modify	delay 5
-
-region		lower block INF INF INF 0.9 INF INF
-region		upper block INF INF 6.1 INF INF INF
-group		lower region lower
-264 atoms in group lower
-group		upper region upper
-264 atoms in group upper
-group		boundary union lower upper
-528 atoms in group boundary
-group		mobile subtract all boundary
-1384 atoms in group mobile
-
-set		group lower type 2
-  264 settings made for type
-set		group upper type 3
-  264 settings made for type
-
-# void
-
-#region		void cylinder z 8 5 2.5 INF INF
-#delete_atoms	region void
-
-# temp controllers
-
-compute		new3d mobile temp
-compute		new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity	mobile create 300.0 5812775 temp new3d
-fix		1 all nve
-fix		2 boundary setforce 0.0 0.0 0.0
-
-fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify	3 temp new3d
-
-thermo		25
-thermo_modify	temp new3d
-WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
-
-timestep	0.001
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 5 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 27 17 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair meam, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair meam, perpetual, half/full from (1)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
-      25    221.59546   -8187.6813            0   -8148.0673    9100.4509     19547.02 
-      50          300   -8150.0685            0   -8096.4384    10317.407    19685.743 
-      75    307.76021   -8164.6669            0   -8109.6496    6289.7138    19757.814 
-     100          300   -8176.5141            0    -8122.884    4162.2559    19873.327 
-Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms
-
-Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s
-98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.24401    | 0.2486     | 0.25128    |   0.6 | 94.34
-Neigh   | 0.0046518  | 0.0047416  | 0.0048261  |   0.1 |  1.80
-Comm    | 0.0054512  | 0.0082117  | 0.012793   |   3.1 |  3.12
-Output  | 0.00010562 | 0.00013095 | 0.00019932 |   0.0 |  0.05
-Modify  | 0.0010016  | 0.0010275  | 0.0010595  |   0.1 |  0.39
-Other   |            | 0.0008045  |            |       |  0.31
-
-Nlocal:    478 ave 492 max 465 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:    809 ave 822 max 795 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Neighs:    5916 ave 6133 max 5658 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-FullNghs:  11832 ave 12277 max 11299 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-
-Total # of neighbors = 47328
-Ave neighs/atom = 24.7531
-Neighbor list builds = 5
-Dangerous builds = 0
-
-# shear
-
-velocity	upper set 1.0 0 0
-velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix		3
-fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify	3 temp new2d
-
-#dump		1 all atom 500 dump.meam.shear
-
-#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify	2 pad 4
-
-#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify	3 pad 4
-
-thermo		100
-thermo_modify	temp new2d
-WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
-
-reset_timestep	0
-run		3000
-Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0    295.32113   -8176.5141            0   -8141.3183    3169.3113     19886.93 
-     100    292.00251   -8176.5358            0   -8141.7356   -825.04802    19918.765 
-     200    306.11682   -8176.7719            0   -8140.2895   -1370.6886    19948.877 
-     300          300   -8172.6262            0   -8136.8729   -1735.9765    20085.714 
-     400    306.88489    -8168.435            0   -8131.8611   -933.02058    20117.012 
-     500    308.99003   -8166.2906            0   -8129.4658   -1049.3138    20198.256 
-     600    304.23435   -8158.0946            0   -8121.8366    583.93595    20328.848 
-     700    296.44479   -8149.7914            0   -8114.4618    1985.4155    20421.046 
-     800    307.75738   -8139.1649            0    -8102.487     4319.078    20513.183 
-     900    304.61422   -8126.9246            0   -8090.6214    6654.0962    20640.213 
-    1000          300   -8113.8464            0   -8078.0931    7760.1237    20768.465 
-    1100    300.17873   -8097.7469            0   -8061.9722    8438.1259    20874.731 
-    1200    306.01441   -8083.3367            0   -8046.8665    10835.588    20994.432 
-    1300          300    -8067.022            0   -8031.2687    11216.061    21126.348 
-    1400          300    -8053.223            0   -8017.4696    10570.211    21253.378 
-    1500          300   -8043.4848            0   -8007.7314    11360.762    21375.523 
-    1600          300   -8034.6201            0   -7998.8667    11371.282    21498.889 
-    1700          300   -8028.6797            0   -7992.9263    9596.8454    21613.705 
-    1800          300   -8033.0802            0   -7997.3268    8767.8176    21743.178 
-    1900    303.23288   -8035.1821            0   -7999.0434    8065.2879    21859.215 
-    2000          300   -8025.0795            0   -7989.3262    9321.8098    21980.138 
-    2100          300   -8041.3621            0   -8005.6088    6674.2623     22108.39 
-    2200          300   -8039.7261            0   -8003.9727    7548.8847    22225.648 
-    2300          300   -8052.3497            0   -8016.5964    8936.4935    22352.678 
-    2400          300    -8049.395            0   -8013.6416    12633.909    22476.044 
-    2500    308.48099   -8039.9448            0   -8003.1807    16242.081    22593.303 
-    2600          300   -8032.1953            0    -7996.442    18386.669    22722.776 
-    2700    303.49413   -8027.6563            0   -7991.4865    14415.581    22829.042 
-    2800    304.13476   -8017.3394            0   -7981.0933    7457.1076    22953.629 
-    2900          300   -8010.3658            0   -7974.6124    2815.5155    23074.552 
-    3000    309.49253     -7999.74            0   -7962.8553     756.7511    23210.132 
-Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms
-
-Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 8.0046     | 8.0451     | 8.1075     |   1.5 | 93.82
-Neigh   | 0.20142    | 0.20699    | 0.21469    |   1.2 |  2.41
-Comm    | 0.1972     | 0.2657     | 0.312      |   9.3 |  3.10
-Output  | 0.00087762 | 0.0015897  | 0.0037148  |   3.1 |  0.02
-Modify  | 0.030267   | 0.031624   | 0.032929   |   0.7 |  0.37
-Other   |            | 0.02427    |            |       |  0.28
-
-Nlocal:    478 ave 507 max 447 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost:    799.75 ave 842 max 763 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs:    5806.5 ave 6097 max 5507 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-FullNghs:  11613 ave 12159 max 11039 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-
-Total # of neighbors = 46452
-Ave neighs/atom = 24.295
-Neighbor list builds = 224
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/reax/README b/examples/reax/README
index fe9d33df94..e839f0ea99 100644
--- a/examples/reax/README
+++ b/examples/reax/README
@@ -1,12 +1,8 @@
 This directory contains input files for two short ReaxFF simulations
 (RDX and TATB crystals) using the ReaxFF parameterization developed
 for nitramines. The parameter file ffield.reax is the same as that in
-subdirectory RDX (see below). Input files for both pair_style reax and
-pair_style reax/c are provided.
-
-In addition, each subdirectory contains validated parameter files for
-a particular published version of ReaxFF. In all cases, the examples
-use pair_style reax/c.
+subdirectory RDX (see below).  In addition, each subdirectory contains
+validated parameter files for a particular published version of ReaxFF.
 
 Disclaimer: Using these force fields for systems they have not been
 explicitly trained against may produce unrealistic results.  Please
diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx
deleted file mode 100644
index 768b8e4546..0000000000
--- a/examples/reax/in.reax.rdx
+++ /dev/null
@@ -1,52 +0,0 @@
-# ReaxFF potential for RDX system
-
-units		real
-
-atom_style	charge
-read_data	data.rdx
-
-#     reax args: hbcut hbnewflag tripflag precision
-
-pair_style	reax 6.0 1 1 1.0e-6
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	every 10 delay 0 check no
-
-fix		1 all nve
-
-thermo		10
-thermo_style    custom step temp epair etotal press &
-	     	v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb &
-		v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	1.0
-
-#dump            1 all custom 10 dump.reax.rdx id type q xs ys zs
-
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-run		100
diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb
deleted file mode 100644
index a9a4cd9e5e..0000000000
--- a/examples/reax/in.reax.tatb
+++ /dev/null
@@ -1,53 +0,0 @@
-# ReaxFF potential for TATB system
-
-units		real
-
-atom_style	charge
-read_data	data.tatb
-
-#     reax args: hbcut hbnewflag tripflag precision
-pair_style	reax 6.0 1 1 1.0e-6
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	delay 0 every 5 check no
-
-fix		1 all nve
-
-thermo		5
-thermo_style 	custom step temp epair etotal press &
-		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
-		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	0.0625
-
-#dump		1 all custom 100 dump.reax.tatb id type q x y z
-
-#dump		2 all image 5 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 5 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-fix 		2 all reax/bonds 25 bonds.reax.tatb
-
-run		25
diff --git a/examples/reax/log.8March18.reax.rdx.g++.1 b/examples/reax/log.8March18.reax.rdx.g++.1
deleted file mode 100644
index c2edc5d51f..0000000000
--- a/examples/reax/log.8March18.reax.rdx.g++.1
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units		real
-
-atom_style	charge
-read_data	data.rdx
-  orthogonal box = (35 35 35) to (48 48 48)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  21 atoms
-
-#     reax args: hbcut hbnewflag tripflag precision
-
-pair_style	reax 6.0 1 1 1.0e-6
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	every 10 delay 0 check no
-
-fix		1 all nve
-
-thermo		10
-thermo_style    custom step temp epair etotal press 	     	v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb 		v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	1.0
-
-#dump            1 all custom 10 dump.reax.rdx id type q xs ys zs
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-run		100
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.278 | 3.278 | 3.278 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
-       0            0   -1885.1269   -1885.1269    27233.074   -2958.4712    79.527715   0.31082031            0    97.771125    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79973            0     168.8842 
-      10    1281.7558   -1989.1322   -1912.7188   -19609.913   -2733.8828   -15.775275   0.20055725            0     55.02023    3.1070523   -77.710916            0    14.963568   -5.8082203    843.41939   -180.17724            0     107.5115 
-      20    516.83079    -1941.677   -1910.8655   -12525.412   -2801.8626     7.410797  0.073134186            0    81.986983    0.2281551   -57.494871            0    30.656735   -10.102557    877.78695   -158.93385            0    88.574159 
-      30    467.26411    -1940.978   -1913.1215   -35957.489    -2755.021   -6.9179958  0.049322453            0    78.853173   0.13604393   -51.653635            0    19.862871   -9.7098575    853.79334     -151.232            0     80.86177 
-      40    647.45528   -1951.1994   -1912.6006    -5883.713   -2798.3556    17.334814   0.15102862            0    63.235117   0.18070924   -54.598957            0    17.325007   -12.052278     883.0167   -164.21335            0    96.777424 
-      50    716.38088   -1949.4735   -1906.7656    5473.1969   -2800.9309    9.2056861   0.15413274            0    85.371466    3.2986127   -78.253597            0    34.861774    -8.553123    882.01431   -193.85254            0    117.21068 
-      60    1175.2705    -1975.961   -1905.8958   -1939.4966   -2726.5816   -11.651996   0.24296786            0    48.320654    7.1799691   -75.363638            0    16.520127   -4.8869441    844.75401   -194.23297            0    119.73841 
-      70     1156.701   -1975.3497   -1906.3916    24628.304   -2880.5225    25.652501   0.26894311            0    83.724852    7.1049152    -68.70096            0    24.750735   -8.6338267    911.20079   -183.40562            0    113.21047 
-      80    840.23677   -1955.4769   -1905.3851   -17731.334   -2755.7299   -8.0167723    0.1386797            0    86.147417    2.2387319   -76.945843            0    23.595869    -7.260968    853.63487   -167.88288            0    94.603961 
-      90    365.79122   -1926.4061    -1904.599    898.38479   -2842.1832    47.368107   0.23109002            0    92.288071   0.38031213   -61.361485            0    18.476336    -12.25546    900.24233   -186.48046            0    116.88827 
-     100    801.32158    -1953.418   -1905.6462   -2417.6887   -2802.7247    4.6676477   0.18046575            0    76.729987    5.4177322   -77.102566            0    24.997175   -7.7554074    898.67337   -196.89114            0    120.38946 
-Loop time of 0.463306 on 1 procs for 100 steps with 21 atoms
-
-Performance: 18.649 ns/day, 1.287 hours/ns, 215.840 timesteps/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.46143    | 0.46143    | 0.46143    |   0.0 | 99.60
-Neigh   | 0.00087953 | 0.00087953 | 0.00087953 |   0.0 |  0.19
-Comm    | 0.00042653 | 0.00042653 | 0.00042653 |   0.0 |  0.09
-Output  | 0.00034237 | 0.00034237 | 0.00034237 |   0.0 |  0.07
-Modify  | 0.00010109 | 0.00010109 | 0.00010109 |   0.0 |  0.02
-Other   |            | 0.000124   |            |       |  0.03
-
-Nlocal:    21 ave 21 max 21 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    546 ave 546 max 546 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1106 ave 1106 max 1106 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1106
-Ave neighs/atom = 52.6667
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reax/log.8March18.reax.rdx.g++.4 b/examples/reax/log.8March18.reax.rdx.g++.4
deleted file mode 100644
index 9526e25661..0000000000
--- a/examples/reax/log.8March18.reax.rdx.g++.4
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units		real
-
-atom_style	charge
-read_data	data.rdx
-  orthogonal box = (35 35 35) to (48 48 48)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  21 atoms
-
-#     reax args: hbcut hbnewflag tripflag precision
-
-pair_style	reax 6.0 1 1 1.0e-6
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	every 10 delay 0 check no
-
-fix		1 all nve
-
-thermo		10
-thermo_style    custom step temp epair etotal press 	     	v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb 		v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	1.0
-
-#dump            1 all custom 10 dump.reax.rdx id type q xs ys zs
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-run		100
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.262 | 3.36 | 3.647 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
-       0            0   -1885.1268   -1885.1268    27233.074   -2958.4712    79.527715   0.31082031            0    97.771125    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79972            0    168.88428 
-      10    1281.7558   -1989.1322   -1912.7187   -19609.913   -2733.8828   -15.775275   0.20055725            0    55.020231    3.1070523   -77.710916            0    14.963568   -5.8082203    843.41939   -180.17724            0    107.51152 
-      20    516.83079    -1941.677   -1910.8655   -12525.412   -2801.8626     7.410797  0.073134187            0    81.986983    0.2281551   -57.494871            0    30.656735   -10.102557    877.78695   -158.93385            0    88.574168 
-      30    467.26411    -1940.978   -1913.1215   -35957.489    -2755.021   -6.9179959  0.049322449            0    78.853173   0.13604392   -51.653635            0    19.862871   -9.7098575    853.79334     -151.232            0    80.861765 
-      40    647.45479   -1951.1995   -1912.6007   -5883.7199   -2798.3556    17.334805   0.15102868            0    63.235116   0.18070946    -54.59897            0     17.32501   -12.052277     883.0166   -164.21339            0    96.777473 
-      50    716.37927    -1949.466   -1906.7582    5473.2486   -2800.9309    9.2056758   0.15413278            0     85.37143    3.2986099   -78.253596            0    34.861773   -8.5531243    882.01424   -193.85223            0    117.21791 
-      60    1175.2698   -1975.9612    -1905.896   -1939.5206   -2726.5818   -11.651942   0.24296793            0    48.320679    7.1799538    -75.36365            0    16.520134   -4.8869515    844.75405   -194.23289            0     119.7383 
-      70    1156.6963   -1975.3494   -1906.3915    24628.423   -2880.5221     25.65242   0.26894312            0    83.724787    7.1049615   -68.700925            0    24.750729   -8.6338123     911.2006   -183.40591            0    113.21091 
-      80      840.238   -1955.4788    -1905.387   -17731.371   -2755.7301   -8.0167357   0.13868007            0    86.147246    2.2387405   -76.945868            0    23.595868   -7.2609697     853.6349   -167.88312            0    94.602512 
-      90    365.78645   -1926.4072   -1904.6004    898.36945   -2842.1831    47.368307   0.23108998            0    92.288039   0.38031101   -61.361464            0    18.476388   -12.255481    900.24216   -186.48066            0    116.88716 
-     100    801.31322   -1953.4165   -1905.6452   -2417.2041   -2802.7247    4.6678077   0.18046498            0    76.730367    5.4176812   -77.102592            0      24.9973   -7.7554425     898.6732   -196.89097            0    120.39043 
-Loop time of 0.404551 on 4 procs for 100 steps with 21 atoms
-
-Performance: 21.357 ns/day, 1.124 hours/ns, 247.188 timesteps/s
-97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.2191     | 0.28038    | 0.39839    |  13.2 | 69.31
-Neigh   | 5.8651e-05 | 0.00025928 | 0.00062203 |   0.0 |  0.06
-Comm    | 0.0046599  | 0.12307    | 0.1845     |  19.9 | 30.42
-Output  | 0.00055337 | 0.00062728 | 0.00071192 |   0.0 |  0.16
-Modify  | 5.3167e-05 | 7.844e-05  | 0.00010109 |   0.0 |  0.02
-Other   |            | 0.0001363  |            |       |  0.03
-
-Nlocal:    5.25 ave 15 max 0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Nghost:    355.5 ave 432 max 282 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:    301.25 ave 827 max 0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-
-Total # of neighbors = 1205
-Ave neighs/atom = 57.381
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reax/log.8March18.reax.tatb.g++.1 b/examples/reax/log.8March18.reax.tatb.g++.1
deleted file mode 100644
index 53d77cd1da..0000000000
--- a/examples/reax/log.8March18.reax.tatb.g++.1
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units		real
-
-atom_style	charge
-read_data	data.tatb
-  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  384 atoms
-
-#     reax args: hbcut hbnewflag tripflag precision
-pair_style	reax 6.0 1 1 1.0e-6
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	delay 0 every 5 check no
-
-fix		1 all nve
-
-thermo		5
-thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	0.0625
-
-#dump		1 all custom 100 dump.reax.tatb id type q x y z
-
-#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-fix 		2 all reax/bonds 25 bonds.reax.tatb
-
-run		25
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
-       0            0    -44767.08    -44767.08    7294.6353   -61120.591     486.4378    4.7236377            0     1568.024    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6378            0    6391.0231 
-       5   0.63682806   -44767.737    -44767.01    8391.5964   -61118.763    486.82916     4.723415            0     1567.835    20.768662   -278.20804   -1557.6962    252.64683   -655.74117    18859.328   -8738.2728            0    6388.8127 
-      10    2.4306958   -44769.409   -44766.634    11717.376   -61113.142    487.89093    4.7227063            0    1567.2936    20.705084   -274.37509   -1560.8546    252.87219   -655.43578     18850.19   -8731.0693            0    6381.7942 
-      15    5.0590493   -44772.631   -44766.855    17125.067    -61103.34    489.28007    4.7214008            0    1566.4744    20.590604   -268.28962   -1566.5961    252.97781   -654.93836    18835.335   -8719.3013            0    6370.4551 
-      20     8.067859   -44775.936   -44766.725    24620.627   -61088.791    490.42346    4.7193467            0    1565.5541    20.415031   -260.38512   -1574.1001    253.39805   -654.26837    18815.312   -8703.3748            0    6355.1614 
-      25    10.975538   -44777.233   -44764.702    34381.173   -61068.889    490.53149    4.7164093            0    1566.5715    20.169755   -251.23109   -1582.8552    253.88696   -653.46042    18790.855   -8683.8691            0    6336.3409 
-Loop time of 7.80129 on 1 procs for 25 steps with 384 atoms
-
-Performance: 0.017 ns/day, 1386.896 hours/ns, 3.205 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 7.7384     | 7.7384     | 7.7384     |   0.0 | 99.19
-Neigh   | 0.058615   | 0.058615   | 0.058615   |   0.0 |  0.75
-Comm    | 0.0022428  | 0.0022428  | 0.0022428  |   0.0 |  0.03
-Output  | 0.00033212 | 0.00033212 | 0.00033212 |   0.0 |  0.00
-Modify  | 0.0013618  | 0.0013618  | 0.0013618  |   0.0 |  0.02
-Other   |            | 0.0003309  |            |       |  0.00
-
-Nlocal:    384 ave 384 max 384 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7559 ave 7559 max 7559 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    286828 ave 286828 max 286828 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 286828
-Ave neighs/atom = 746.948
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:08
diff --git a/examples/reax/log.8March18.reax.tatb.g++.4 b/examples/reax/log.8March18.reax.tatb.g++.4
deleted file mode 100644
index e3acac9d0e..0000000000
--- a/examples/reax/log.8March18.reax.tatb.g++.4
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units		real
-
-atom_style	charge
-read_data	data.tatb
-  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  384 atoms
-
-#     reax args: hbcut hbnewflag tripflag precision
-pair_style	reax 6.0 1 1 1.0e-6
-WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
-pair_coeff	* * ffield.reax 1 2 3 4
-
-compute reax all pair reax
-
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2]
-variable elp 	 equal c_reax[3]
-variable emol 	 equal c_reax[4]
-variable ev 	 equal c_reax[5]
-variable epen 	 equal c_reax[6]
-variable ecoa 	 equal c_reax[7]
-variable ehb 	 equal c_reax[8]
-variable et 	 equal c_reax[9]
-variable eco 	 equal c_reax[10]
-variable ew 	 equal c_reax[11]
-variable ep 	 equal c_reax[12]
-variable efi 	 equal c_reax[13]
-variable eqeq 	 equal c_reax[14]
-
-neighbor	2.5 bin
-neigh_modify	delay 0 every 5 check no
-
-fix		1 all nve
-
-thermo		5
-thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
-
-timestep	0.0625
-
-#dump		1 all custom 100 dump.reax.tatb id type q x y z
-
-#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-fix 		2 all reax/bonds 25 bonds.reax.tatb
-
-run		25
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair reax, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
-       0            0    -44767.08    -44767.08    7294.6353   -61120.591     486.4378    4.7236377            0     1568.024    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6378            0    6391.0231 
-       5   0.63682727   -44767.816   -44767.089    8391.1708   -61118.763    486.82916     4.723415            0     1567.835    20.768662   -278.20804   -1557.6962    252.64683   -655.74117    18859.328   -8738.3973            0    6388.8581 
-      10    2.4306941   -44769.405    -44766.63    11717.306   -61113.142    487.89094    4.7227063            0    1567.2936    20.705084    -274.3751   -1560.8546    252.87219   -655.43578     18850.19     -8731.08            0    6381.8083 
-      15    5.0590444     -44772.6   -44766.824    17125.207    -61103.34    489.28008    4.7214008            0    1566.4744    20.590604   -268.28963   -1566.5961    252.97781   -654.93836    18835.335   -8719.2653            0    6370.4505 
-      20    8.0678523   -44775.983   -44766.772    24620.114   -61088.791    490.42348    4.7193467            0    1565.5541    20.415031   -260.38513   -1574.1001    253.39804   -654.26837    18815.312   -8703.5228            0    6355.2629 
-      25    10.975532   -44777.234   -44764.704    34381.065   -61068.889    490.53151    4.7164093            0    1566.5715    20.169755   -251.23111   -1582.8552    253.88696   -653.46042    18790.855    -8683.898            0    6336.3682 
-Loop time of 3.74388 on 4 procs for 25 steps with 384 atoms
-
-Performance: 0.036 ns/day, 665.579 hours/ns, 6.678 timesteps/s
-98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.478      | 3.6025     | 3.7215     |   4.8 | 96.22
-Neigh   | 0.012731   | 0.01299    | 0.013174   |   0.2 |  0.35
-Comm    | 0.0073411  | 0.12653    | 0.25119    |  25.4 |  3.38
-Output  | 0.00050354 | 0.00081849 | 0.0011628  |   0.0 |  0.02
-Modify  | 0.00049281 | 0.00082356 | 0.001157   |   0.0 |  0.02
-Other   |            | 0.0002663  |            |       |  0.01
-
-Nlocal:    96 ave 96 max 96 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    5118 ave 5118 max 5118 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    79754 ave 79754 max 79754 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 319016
-Ave neighs/atom = 830.771
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:03

From 30017697e39e2268b8489d975d04779b23f64c2e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 15:20:39 -0500
Subject: [PATCH 075/405] update src/.gitignore and src/Purge.list for removed
 styles

---
 src/.gitignore | 5 -----
 src/Purge.list | 8 ++++++++
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/src/.gitignore b/src/.gitignore
index acba20b79d..3051c613f8 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -565,8 +565,6 @@
 /fix_qeq_reax.h
 /fix_qmmm.cpp
 /fix_qmmm.h
-/fix_reax_bonds.cpp
-/fix_reax_bonds.h
 /fix_reaxc.cpp
 /fix_reaxc.h
 /fix_reaxc_bonds.cpp
@@ -898,9 +896,6 @@
 /pair_peri_ves.h
 /pair_quip.cpp
 /pair_quip.h
-/pair_reax.cpp
-/pair_reax.h
-/pair_reax_fortran.h
 /pair_reaxc.cpp
 /pair_reaxc.h
 /pair_rebo.cpp
diff --git a/src/Purge.list b/src/Purge.list
index 6cfc580c25..6cd8276419 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -24,6 +24,14 @@ style_nstencil.h
 style_ntopo.h
 # other auto-generated files
 lmpinstalledpkgs.h
+# removed on 12 December 2018
+pair_reax.cpp
+pair_reax.h
+pair_reax_fortran.h
+fix_bond_reax.cpp
+fix_bond_reax.h
+pair_meam.cpp
+pair_meam.h
 # renamed on 25 September 2018
 compute_smd_triangle_mesh_vertices.h
 compute_smd_triangle_mesh_vertices.cpp

From 70868ca070d63decc902298c58587f4c907b87bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 15:31:38 -0500
Subject: [PATCH 076/405] remove extra line from PDF manual config

---
 doc/src/lammps.book | 1 -
 1 file changed, 1 deletion(-)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index e38aefce5f..d752d2a929 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -617,7 +617,6 @@ pair_peri.html
 pair_polymorphic.html
 pair_python.html
 pair_quip.html
-pair_reax.html
 pair_reaxc.html
 pair_resquared.html
 pair_sdk.html

From 264dd59c75680fbe49d6ca5929249beee25e0298 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Dec 2018 17:58:42 -0500
Subject: [PATCH 077/405] also output integer sizes and the corresponding
 define with lmp -h

---
 src/lammps.cpp | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 894239924d..6c5f937c8a 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1088,6 +1088,18 @@ void LAMMPS::print_config(FILE *fp)
   if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp);
   if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp);
   if (Info::has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",fp);
+#if defined(LAMMPS_BIGBIG)
+  fputs("-DLAMMPS_BIGBIG\n",fp);
+#elif defined(LAMMPS_SMALLBIG)
+  fputs("-DLAMMPS_SMALLBIG\n",fp);
+#else // defined(LAMMPS_SMALLSMALL)
+  fputs("-DLAMMPS_SMALLSMALL\n",fp);
+#endif
+  fprintf(fp,"\nsizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
+  fprintf(fp,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
+  fprintf(fp,"sizeof(tagint):   %3d-bit\n",(int)sizeof(tagint)*8);
+  fprintf(fp,"sizeof(bigint):   %3d-bit\n",(int)sizeof(bigint)*8);
+
 
   fputs("\nInstalled packages:\n\n",fp);
   for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) {

From eeaeab083293df853de9230e5271452996278692 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 05:31:12 -0500
Subject: [PATCH 078/405] add example for using fix controller with a moving
 wall to adjust pressure

---
 .../{in.controller => in.controller.temp}     |   0
 ...++.1 => log.27Nov18.controller.temp.g++.1} |   0
 ...++.4 => log.27Nov18.controller.temp.g++.4} |   0
 .../log.27Nov18.controller.wall.g++.1         | 142 ++++++++++++++++++
 .../log.27Nov18.controller.wall.g++.2         | 142 ++++++++++++++++++
 5 files changed, 284 insertions(+)
 rename examples/controller/{in.controller => in.controller.temp} (100%)
 rename examples/controller/{log.27Nov18.controller.g++.1 => log.27Nov18.controller.temp.g++.1} (100%)
 rename examples/controller/{log.27Nov18.controller.g++.4 => log.27Nov18.controller.temp.g++.4} (100%)
 create mode 100644 examples/controller/log.27Nov18.controller.wall.g++.1
 create mode 100644 examples/controller/log.27Nov18.controller.wall.g++.2

diff --git a/examples/controller/in.controller b/examples/controller/in.controller.temp
similarity index 100%
rename from examples/controller/in.controller
rename to examples/controller/in.controller.temp
diff --git a/examples/controller/log.27Nov18.controller.g++.1 b/examples/controller/log.27Nov18.controller.temp.g++.1
similarity index 100%
rename from examples/controller/log.27Nov18.controller.g++.1
rename to examples/controller/log.27Nov18.controller.temp.g++.1
diff --git a/examples/controller/log.27Nov18.controller.g++.4 b/examples/controller/log.27Nov18.controller.temp.g++.4
similarity index 100%
rename from examples/controller/log.27Nov18.controller.g++.4
rename to examples/controller/log.27Nov18.controller.temp.g++.4
diff --git a/examples/controller/log.27Nov18.controller.wall.g++.1 b/examples/controller/log.27Nov18.controller.wall.g++.1
new file mode 100644
index 0000000000..ac660f2fdb
--- /dev/null
+++ b/examples/controller/log.27Nov18.controller.wall.g++.1
@@ -0,0 +1,142 @@
+LAMMPS (27 Nov 2018)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt, thermostatted by fix controller
+
+units           lj
+atom_style      atomic
+boundary        p p m
+processors      * * 1
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region          box block 0 10 0 10 -4 14
+region          slab block 0 10 0 10 0 10
+create_box      1 box
+Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 region slab
+Created 4200 atoms
+  Time spent = 0.000752687 secs
+mass            1 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 2 every 2 check yes
+
+fix             1 all nve
+fix             3 all langevin 1.5 1.5 0.5 412513
+
+variable        zhi internal $(10.5*zlat)
+variable        zhi internal 17.635760009516324942
+variable        kwall equal 20.0
+fix             2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
+fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
+fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5
+
+variable        pzz equal pzz
+fix             ave all ave/time 10 10 100 v_pzz
+# equilibrate
+
+thermo_style    custom  step temp pxx pyy pzz f_ave v_zhi
+thermo           500
+run             2500
+Neighbor list info ...
+  update every 2 steps, delay 2 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 12 12 22
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.639 | 3.639 | 3.639 Mbytes
+Step Temp Pxx Pyy Pzz f_ave v_zhi 
+       0         1.44   -2.8234811   -2.8425184   -2.7022745            0     17.63576 
+     500    1.4850596    3.1161377    2.9246345    2.9122136    2.9795403     17.63576 
+    1000    1.4706875    2.4918963    2.4698964    2.3538419    2.5181301     17.63576 
+    1500    1.4978967    1.9196563    2.0442863     1.978316    1.9215971     17.63576 
+    2000    1.4738152    1.6424128    1.5875245    1.7098788    1.6222172     17.63576 
+    2500    1.5012535    1.3324666    1.3078613      1.30772    1.3830807     17.63576 
+Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms
+
+Performance: 109204.308 tau/day, 252.788 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.9583     | 5.9583     | 5.9583     |   0.0 | 60.25
+Neigh   | 3.0444     | 3.0444     | 3.0444     |   0.0 | 30.78
+Comm    | 0.095146   | 0.095146   | 0.095146   |   0.0 |  0.96
+Output  | 0.00018764 | 0.00018764 | 0.00018764 |   0.0 |  0.00
+Modify  | 0.73726    | 0.73726    | 0.73726    |   0.0 |  7.45
+Other   |            | 0.05447    |            |       |  0.55
+
+Nlocal:    4200 ave 4200 max 4200 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3278 ave 3278 max 3278 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    125488 ave 125488 max 125488 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 125488
+Ave neighs/atom = 29.8781
+Neighbor list builds = 414
+Dangerous builds = 0
+
+# use time averaged pressure for control
+#fix             10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
+
+# use instantaneous pressure for control
+fix             10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
+
+# run with controller
+
+run             5000
+Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes
+Step Temp Pxx Pyy Pzz f_ave v_zhi 
+    2500    1.5012535     1.332723    1.3081129    1.3079716    1.3830807     17.63576 
+    3000    1.4976659    1.2148748    1.2873541    1.4929784     1.337029    17.052206 
+    3500    1.5099561    1.2602054    1.2429245    1.3566909    1.2922544    15.926241 
+    4000    1.4993048    1.3600782    1.2700229     1.441161    1.3958688     15.38517 
+    4500    1.5361306    1.4939463    1.4981484    1.6511208    1.4778535     15.14012 
+    5000    1.4858931    1.3755603    1.4202936    1.3321859    1.4463033    14.710626 
+    5500     1.495093    1.5412773    1.3726815    1.3337702    1.4661477    14.551062 
+    6000    1.4867063    1.4204076    1.4972286    1.5325972    1.5125403    14.727292 
+    6500    1.5036424    1.4449136    1.5290335    1.5163832       1.4974    14.866821 
+    7000    1.5376638    1.4409843    1.4434687    1.3927467    1.5097986    14.730925 
+    7500    1.4880255    1.4006281    1.4538957    1.4700911    1.4904586    14.531748 
+Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms
+
+Performance: 118981.600 tau/day, 275.420 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 10.685     | 10.685     | 10.685     |   0.0 | 58.86
+Neigh   | 5.6863     | 5.6863     | 5.6863     |   0.0 | 31.32
+Comm    | 0.19485    | 0.19485    | 0.19485    |   0.0 |  1.07
+Output  | 0.0003798  | 0.0003798  | 0.0003798  |   0.0 |  0.00
+Modify  | 1.479      | 1.479      | 1.479      |   0.0 |  8.15
+Other   |            | 0.1086     |            |       |  0.60
+
+Nlocal:    4200 ave 4200 max 4200 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3252 ave 3252 max 3252 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    126902 ave 126902 max 126902 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 126902
+Ave neighs/atom = 30.2148
+Neighbor list builds = 815
+Dangerous builds = 0
+
+Total wall time: 0:00:28
diff --git a/examples/controller/log.27Nov18.controller.wall.g++.2 b/examples/controller/log.27Nov18.controller.wall.g++.2
new file mode 100644
index 0000000000..acecf705fd
--- /dev/null
+++ b/examples/controller/log.27Nov18.controller.wall.g++.2
@@ -0,0 +1,142 @@
+LAMMPS (27 Nov 2018)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt, thermostatted by fix controller
+
+units           lj
+atom_style      atomic
+boundary        p p m
+processors      * * 1
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region          box block 0 10 0 10 -4 14
+region          slab block 0 10 0 10 0 10
+create_box      1 box
+Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 region slab
+Created 4200 atoms
+  Time spent = 0.00055027 secs
+mass            1 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 2 every 2 check yes
+
+fix             1 all nve
+fix             3 all langevin 1.5 1.5 0.5 412513
+
+variable        zhi internal $(10.5*zlat)
+variable        zhi internal 17.635760009516324942
+variable        kwall equal 20.0
+fix             2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
+fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
+fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5
+
+variable        pzz equal pzz
+fix             ave all ave/time 10 10 100 v_pzz
+# equilibrate
+
+thermo_style    custom  step temp pxx pyy pzz f_ave v_zhi
+thermo           500
+run             2500
+Neighbor list info ...
+  update every 2 steps, delay 2 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 12 12 22
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes
+Step Temp Pxx Pyy Pzz f_ave v_zhi 
+       0         1.44   -2.8234811   -2.8425184   -2.7022745            0     17.63576 
+     500    1.4685077    2.9959993    2.9101136    2.9557017    2.9691654     17.63576 
+    1000    1.4660014    2.3677693    2.4832805    2.3853443     2.495998     17.63576 
+    1500     1.503875    1.9958194    1.8192177    1.8732779    1.9196618     17.63576 
+    2000     1.508944    1.6772869    1.6171356    1.5363361    1.6221247     17.63576 
+    2500    1.4754205    1.4808824    1.3803411    1.3538329     1.433588     17.63576 
+Loop time of 5.20209 on 2 procs for 2500 steps with 4200 atoms
+
+Performance: 207608.821 tau/day, 480.576 timesteps/s
+99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.0816     | 3.1008     | 3.1199     |   1.1 | 59.61
+Neigh   | 1.5272     | 1.5364     | 1.5455     |   0.7 | 29.53
+Comm    | 0.12968    | 0.15815    | 0.18662    |   7.2 |  3.04
+Output  | 0.00012827 | 0.00048637 | 0.00084448 |   0.0 |  0.01
+Modify  | 0.3743     | 0.37516    | 0.37602    |   0.1 |  7.21
+Other   |            | 0.03114    |            |       |  0.60
+
+Nlocal:    2100 ave 2121 max 2079 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    2593 ave 2606 max 2580 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    62766.5 ave 63603 max 61930 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 125533
+Ave neighs/atom = 29.8888
+Neighbor list builds = 410
+Dangerous builds = 0
+
+# use time averaged pressure for control
+#fix             10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
+
+# use instantaneous pressure for control
+fix             10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
+
+# run with controller
+
+run             5000
+Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes
+Step Temp Pxx Pyy Pzz f_ave v_zhi 
+    2500    1.4754205     1.482216    1.3815843    1.3550522     1.433588     17.63576 
+    3000    1.4805196    1.4121967    1.3859531    1.4360385    1.3724589    16.755204 
+    3500    1.4909046    1.3658062    1.3441219    1.3839841    1.3998033    15.699356 
+    4000     1.500835    1.4985308    1.4043943    1.3989491    1.4418757    15.030304 
+    4500    1.5371526    1.4614358    1.4941526     1.455191    1.5121676    14.738878 
+    5000    1.4766657    1.4037866    1.2404757    1.3679074    1.4173969    14.670117 
+    5500      1.48302    1.5591058    1.3928461    1.3952178    1.5334476     14.58675 
+    6000    1.5191325    1.4416274    1.5290468    1.5077685    1.5176605    14.560389 
+    6500     1.495773    1.6695592    1.6621934    1.6073908    1.5508856    14.668722 
+    7000    1.5033866      1.48723    1.5054815    1.4755225    1.5024653    14.676533 
+    7500    1.5512429    1.6282941    1.7399228    1.6351273    1.6851571    14.671092 
+Loop time of 9.76074 on 2 procs for 5000 steps with 4200 atoms
+
+Performance: 221294.755 tau/day, 512.256 timesteps/s
+98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.5979     | 5.6281     | 5.6583     |   1.3 | 57.66
+Neigh   | 2.9053     | 2.9335     | 2.9618     |   1.6 | 30.05
+Comm    | 0.31645    | 0.37703    | 0.43762    |   9.9 |  3.86
+Output  | 0.00025439 | 0.0009656  | 0.0016768  |   0.0 |  0.01
+Modify  | 0.75674    | 0.75966    | 0.76258    |   0.3 |  7.78
+Other   |            | 0.06145    |            |       |  0.63
+
+Nlocal:    2100 ave 2109 max 2091 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    2578 ave 2578 max 2578 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Neighs:    63578.5 ave 64145 max 63012 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 127157
+Ave neighs/atom = 30.2755
+Neighbor list builds = 816
+Dangerous builds = 0
+
+Total wall time: 0:00:14

From bbe863f1acbde06cbf55ccbd82445fbc3f3c7284 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 05:43:19 -0500
Subject: [PATCH 079/405] add input for controlling a wall for a slab

---
 examples/controller/in.controller.wall | 46 ++++++++++++++++++++++++++
 1 file changed, 46 insertions(+)
 create mode 100644 examples/controller/in.controller.wall

diff --git a/examples/controller/in.controller.wall b/examples/controller/in.controller.wall
new file mode 100644
index 0000000000..4e60b3e7de
--- /dev/null
+++ b/examples/controller/in.controller.wall
@@ -0,0 +1,46 @@
+# 3d Lennard-Jones melt, thermostatted by fix controller
+
+units           lj
+atom_style      atomic
+boundary        p p m
+processors      * * 1
+lattice         fcc 0.8442
+region          box block 0 10 0 10 -4 14
+region          slab block 0 10 0 10 0 10
+create_box      1 box
+create_atoms    1 region slab
+mass            1 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 2 every 2 check yes
+
+fix             1 all nve
+fix             3 all langevin 1.5 1.5 0.5 412513
+
+variable        zhi internal $(10.5*zlat)
+variable        kwall equal 20.0
+fix             2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
+
+variable        pzz equal pzz
+fix             ave all ave/time 10 10 100 v_pzz
+# equilibrate
+
+thermo_style    custom  step temp pxx pyy pzz f_ave v_zhi
+thermo           500
+run             2500
+
+# use time averaged pressure for control
+#fix             10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
+
+# use instantaneous pressure for control
+fix             10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
+
+# run with controller
+
+run             5000
+

From 113a2e328edf8b82adac80b9006ded2d7b91b73d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 11 Dec 2018 10:47:34 -0700
Subject: [PATCH 080/405] Change fix nvt/sllod to allow suffix styles of fix
 deform

---
 src/fix_nvt_sllod.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 012d67c318..1893829586 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -80,7 +80,7 @@ void FixNVTSllod::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
+    if (strstr(modify->fix[i]->style,"deform")) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");

From 3ad4c0db354274746cac2209e92b7966aee2e86d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 21:02:52 -0500
Subject: [PATCH 081/405] expose "make spelling" in the doc folder to the
 documentation

---
 doc/Makefile             | 1 +
 doc/src/Manual_build.txt | 2 ++
 2 files changed, 3 insertions(+)

diff --git a/doc/Makefile b/doc/Makefile
index fbb9de2d84..d117c2d98c 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -48,6 +48,7 @@ help:
 	@echo "  clean-all  reset the entire build environment"
 	@echo "  txt2html   build txt2html tool"
 	@echo "  anchor_check  scan for duplicate anchor labels"
+	@echo "  spelling   spell-check the manual"
 
 # ------------------------------------------
 
diff --git a/doc/src/Manual_build.txt b/doc/src/Manual_build.txt
index 42c77c4500..af67752994 100644
--- a/doc/src/Manual_build.txt
+++ b/doc/src/Manual_build.txt
@@ -65,6 +65,8 @@ make epub         # generate LAMMPS.epub in ePUB format using Sphinx
 make mobi         # generate LAMMPS.mobi in MOBI format using ebook-convert
 make clean        # remove intermediate RST files created by HTML build
 make clean-all    # remove entire build folder and any cached data :pre
+make anchor_check # check for duplicate anchor labels
+make spelling     # spell-check the manual
 
 :line
 

From 35cfedab398fe8f31425832367fe1bb706910978 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 21:13:03 -0500
Subject: [PATCH 082/405] document PDF manual generation

---
 doc/src/Manual_build.txt | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/doc/src/Manual_build.txt b/doc/src/Manual_build.txt
index af67752994..e9df0d2cfc 100644
--- a/doc/src/Manual_build.txt
+++ b/doc/src/Manual_build.txt
@@ -108,7 +108,14 @@ This will install virtualenv from the Python Package Index.
 
 Installing prerequisites for PDF build
 
-[TBA]
+Building the PDF manual requires a working C++ compiler (to
+compile the txt2html tool and a working installation of
+"HTMLDOC"_https://www.msweet.org/htmldoc/
+HTMLDOC has its own list of prerequisites, but in most cases
+you can install a binary package of it either through your
+Linux package manager or MacOS (dmg) and Windows installer
+(msi) packages from its
+"GitHub releases page at"_https://github.com/michaelrsweet/htmldoc/releases
 
 :line
 

From 04b365818eee24496a419db2586753971f2c59d0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 23:01:52 -0500
Subject: [PATCH 083/405] fix typo

---
 src/pair_deprecated.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index 5d05d4d739..04c0ec9da8 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -51,6 +51,7 @@ void PairDeprecated::settings(int, char **)
   if (strcmp(my_style,"reax") == 0) {
     writemsg(lmp,"\nPair style 'reax' has been removed from LAMMPS "
                     "after the 12 December 2018 version\n\n",1);
+  }
 
   if (strcmp(my_style,"DEPRECATED") == 0) {
     writemsg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n",0);

From ba98cff5a811e942c0ef910fc96d5a9c6badc067 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 23:03:01 -0500
Subject: [PATCH 084/405] avoid merge conflict

---
 doc/src/Tools.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 88c8f0f77f..4002e471cf 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -485,7 +485,7 @@ README for more info on Pizza.py and how to use these scripts.
 
 reax tool :h4,link(reax_tool)
 
-The reax sub-directory contains stand-alond codes that can
+The reax sub-directory contains stand-alone codes that can
 post-process the output of the "fix reax/c/bonds"_fix_reaxc_bonds.html
 command from a LAMMPS simulation using "ReaxFF"_pair_reaxc.html.  See
 the README.txt file for more info.

From c4f7b36dc52d3b02adb2923a7cb468297e6686c3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 23:14:43 -0500
Subject: [PATCH 085/405] whitespace cleanup

---
 src/pair_deprecated.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index 04c0ec9da8..0b1342fb2d 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -58,5 +58,3 @@ void PairDeprecated::settings(int, char **)
 
   }
 }
-
-

From f2f7bcfa5a3813c2352a8e7bc0bcf9c0db41b71a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Dec 2018 23:45:27 -0500
Subject: [PATCH 086/405] add new false positive

---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index de60206304..92eebaa7ff 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -571,6 +571,7 @@ dlopen
 dm
 dmax
 Dmax
+dmg
 dmi
 dnf
 Dobson

From 5362b1cfdee6134b3a7cec4d936a61bc827065c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Dec 2018 00:02:06 -0500
Subject: [PATCH 087/405] use more accurate strncmp() check instead of strstr()
 and apply the same change to all affected variants of fix nvt/sllod

---
 src/USER-EFF/fix_nvt_sllod_eff.cpp     | 2 +-
 src/USER-INTEL/fix_nvt_sllod_intel.cpp | 2 +-
 src/USER-OMP/fix_nvt_sllod_omp.cpp     | 2 +-
 src/fix_nvt_sllod.cpp                  | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp
index 13cb34048c..ed2274dcf9 100644
--- a/src/USER-EFF/fix_nvt_sllod_eff.cpp
+++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp
@@ -75,7 +75,7 @@ void FixNVTSllodEff::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
+    if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform "
                    "remap option");
diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp
index ad7e1384f0..f5a5dabfb1 100644
--- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp
@@ -76,7 +76,7 @@ void FixNVTSllodIntel::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
+    if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp
index 6ef1188d53..e439647c12 100644
--- a/src/USER-OMP/fix_nvt_sllod_omp.cpp
+++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp
@@ -82,7 +82,7 @@ void FixNVTSllodOMP::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
+    if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 1893829586..c7d23364a7 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -80,7 +80,7 @@ void FixNVTSllod::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strstr(modify->fix[i]->style,"deform")) {
+    if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");

From 5b0c43108d161baaf77c69c3c786b882dd85f94b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Dec 2018 16:39:27 -0500
Subject: [PATCH 088/405] detect missing initialization and run it instead of
 crashing with a non-descript segfault

---
 src/compute_reduce.cpp        | 20 ++++++--
 src/compute_reduce_chunk.cpp  | 97 ++++++++++++++++++++---------------
 src/compute_reduce_region.cpp | 13 ++++-
 3 files changed, 82 insertions(+), 48 deletions(-)

diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index e3c3c5b70a..16dc84628a 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -30,8 +30,8 @@
 
 using namespace LAMMPS_NS;
 
-enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};             // also in ReduceRegion
-enum{X,V,F,COMPUTE,FIX,VARIABLE};
+enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};             // also in ComputeReduceRegion
+enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
 enum{PERATOM,LOCAL};
 
 #define INVOKED_VECTOR 2
@@ -92,6 +92,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
   flavor = new int[nargnew];
   ids = new char*[nargnew];
   value2index = new int[nargnew];
+  for (int i=0; i < nargnew; ++i) {
+    which[i] = argindex[i] = flavor[i] = value2index[i] = UNKNOWN;
+    ids[i] = NULL;
+  }
   nvalues = 0;
 
   iarg = 0;
@@ -345,7 +349,7 @@ void ComputeReduce::init()
         error->all(FLERR,"Variable name for compute reduce does not exist");
       value2index[m] = ivariable;
 
-    } else value2index[m] = -1;
+    } else value2index[m] = UNKNOWN;
   }
 
   // set index and check validity of region
@@ -468,8 +472,16 @@ double ComputeReduce::compute_one(int m, int flag)
 
   index = -1;
   int vidx = value2index[m];
-  int aidx = argindex[m];
 
+  // initialization in case it has not yet been run, e.g. when
+  // the compute was invoked right after it has been created
+
+  if (vidx == UNKNOWN) {
+    init();
+    vidx = value2index[m];
+  }
+
+  int aidx = argindex[m];
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 32c4d9c786..f31672ef74 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -28,7 +28,7 @@
 using namespace LAMMPS_NS;
 
 enum{SUM,MINN,MAXX};
-enum{COMPUTE,FIX,VARIABLE};
+enum{UNKNOWN=-1,COMPUTE,FIX,VARIABLE};
 
 #define INVOKED_PERATOM 8
 
@@ -74,6 +74,10 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
   argindex = new int[nargnew];
   ids = new char*[nargnew];
   value2index = new int[nargnew];
+  for (int i=0; i < nargnew; ++i) {
+    which[i] = argindex[i] = value2index[i] = UNKNOWN;
+    ids[i] = NULL;
+  }
   nvalues = 0;
 
   iarg = 0;
@@ -123,46 +127,46 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
     if (which[i] == COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
-	error->all(FLERR,"Compute ID for compute reduce/chunk does not exist");
+        error->all(FLERR,"Compute ID for compute reduce/chunk does not exist");
       if (!modify->compute[icompute]->peratom_flag)
-	error->all(FLERR,"Compute reduce/chunk compute does not "
-		   "calculate per-atom values");
+        error->all(FLERR,"Compute reduce/chunk compute does not "
+                   "calculate per-atom values");
       if (argindex[i] == 0 &&
-	  modify->compute[icompute]->size_peratom_cols != 0)
-	error->all(FLERR,"Compute reduce/chunk compute does not "
-		   "calculate a per-atom vector");
+          modify->compute[icompute]->size_peratom_cols != 0)
+        error->all(FLERR,"Compute reduce/chunk compute does not "
+                   "calculate a per-atom vector");
       if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
-	error->all(FLERR,"Compute reduce/chunk compute does not "
-		   "calculate a per-atom array");
+        error->all(FLERR,"Compute reduce/chunk compute does not "
+                   "calculate a per-atom array");
       if (argindex[i] &&
           argindex[i] > modify->compute[icompute]->size_peratom_cols)
-	error->all(FLERR,
-		   "Compute reduce/chunk compute array is accessed out-of-range");
+        error->all(FLERR,
+                   "Compute reduce/chunk compute array is accessed out-of-range");
 
     } else if (which[i] == FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
-	error->all(FLERR,"Fix ID for compute reduce/chunk does not exist");
+        error->all(FLERR,"Fix ID for compute reduce/chunk does not exist");
       if (!modify->fix[ifix]->peratom_flag)
-	error->all(FLERR,"Compute reduce/chunk fix does not "
-		   "calculate per-atom values");
+        error->all(FLERR,"Compute reduce/chunk fix does not "
+                   "calculate per-atom values");
       if (argindex[i] == 0 &&
-	  modify->fix[ifix]->size_peratom_cols != 0)
-	error->all(FLERR,"Compute reduce/chunk fix does not "
-		   "calculate a per-atom vector");
+          modify->fix[ifix]->size_peratom_cols != 0)
+        error->all(FLERR,"Compute reduce/chunk fix does not "
+                   "calculate a per-atom vector");
       if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
-	error->all(FLERR,"Compute reduce/chunk fix does not "
-		   "calculate a per-atom array");
+        error->all(FLERR,"Compute reduce/chunk fix does not "
+                   "calculate a per-atom array");
       if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
-	error->all(FLERR,"Compute reduce/chunk fix array is "
+        error->all(FLERR,"Compute reduce/chunk fix array is "
                    "accessed out-of-range");
 
     } else if (which[i] == VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
-	error->all(FLERR,"Variable name for compute reduce/chunk does not exist");
+        error->all(FLERR,"Variable name for compute reduce/chunk does not exist");
       if (input->variable->atomstyle(ivariable) == 0)
-	error->all(FLERR,"Compute reduce/chunk variable is "
+        error->all(FLERR,"Compute reduce/chunk variable is "
                    "not atom-style variable");
     }
   }
@@ -354,10 +358,19 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  int index;
+  int index = -1;
+  int vidx = value2index[m];
+
+  // initialization in case it has not yet been run, e.g. when
+  // the compute was invoked right after it has been created
+
+  if (vidx == UNKNOWN) {
+    init();
+    vidx = value2index[m];
+  }
 
   if (which[m] == COMPUTE) {
-    Compute *compute = modify->compute[value2index[m]];
+    Compute *compute = modify->compute[vidx];
 
     if (!(compute->invoked_flag & INVOKED_PERATOM)) {
       compute->compute_peratom();
@@ -367,26 +380,26 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
     if (argindex[m] == 0) {
       double *vcompute = compute->vector_atom;
       for (int i = 0; i < nlocal; i++) {
-	if (!(mask[i] & groupbit)) continue;
-	index = ichunk[i]-1;
-	if (index < 0) continue;
-	combine(vchunk[index*nstride],vcompute[i]);
+        if (!(mask[i] & groupbit)) continue;
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        combine(vchunk[index*nstride],vcompute[i]);
       }
     } else {
       double **acompute = compute->array_atom;
       int argindexm1 = argindex[m] - 1;
       for (int i = 0; i < nlocal; i++) {
-	if (!(mask[i] & groupbit)) continue;
-	index = ichunk[i]-1;
-	if (index < 0) continue;
-	combine(vchunk[index*nstride],acompute[i][argindexm1]);
+        if (!(mask[i] & groupbit)) continue;
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        combine(vchunk[index*nstride],acompute[i][argindexm1]);
       }
     }
 
   // access fix fields, check if fix frequency is a match
 
   } else if (which[m] == FIX) {
-    Fix *fix = modify->fix[value2index[m]];
+    Fix *fix = modify->fix[vidx];
     if (update->ntimestep % fix->peratom_freq)
       error->all(FLERR,"Fix used in compute reduce/chunk not "
                  "computed at compatible time");
@@ -394,19 +407,19 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
     if (argindex[m] == 0) {
       double *vfix = fix->vector_atom;
       for (int i = 0; i < nlocal; i++) {
-	if (!(mask[i] & groupbit)) continue;
-	index = ichunk[i]-1;
-	if (index < 0) continue;
-	combine(vchunk[index*nstride],vfix[i]);
+        if (!(mask[i] & groupbit)) continue;
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        combine(vchunk[index*nstride],vfix[i]);
       }
     } else {
       double **afix = fix->array_atom;
       int argindexm1 = argindex[m] - 1;
       for (int i = 0; i < nlocal; i++) {
-	if (!(mask[i] & groupbit)) continue;
-	index = ichunk[i]-1;
-	if (index < 0) continue;
-	combine(vchunk[index*nstride],afix[i][argindexm1]);
+        if (!(mask[i] & groupbit)) continue;
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        combine(vchunk[index*nstride],afix[i][argindexm1]);
       }
     }
 
@@ -419,7 +432,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
       memory->create(varatom,maxatom,"reduce/chunk:varatom");
     }
 
-    input->variable->compute_atom(value2index[m],igroup,varatom,1,0);
+    input->variable->compute_atom(vidx,igroup,varatom,1,0);
     for (int i = 0; i < nlocal; i++) {
       if (!(mask[i] & groupbit)) continue;
       index = ichunk[i]-1;
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 77cd6371c6..3dd671ce2b 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -28,8 +28,8 @@
 
 using namespace LAMMPS_NS;
 
-enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};          // also in ComputeReduce
-enum{X,V,F,COMPUTE,FIX,VARIABLE};
+enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};             // also in ComputeReduce
+enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
 enum{PERATOM,LOCAL};
 
 #define INVOKED_VECTOR 2
@@ -70,6 +70,15 @@ double ComputeReduceRegion::compute_one(int m, int flag)
   int nlocal = atom->nlocal;
 
   int n = value2index[m];
+
+  // initialization in case it has not yet been run,
+  // e.g. when invoked
+  if (n == UNKNOWN) {
+    init();
+    n = value2index[m];
+  }
+
+  int aidx = argindex[m];
   int j = argindex[m];
 
   double one = 0.0;

From b068690e1392e0c5d6ff0c7faf2293ceab9a40fc Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 12 Dec 2018 16:21:54 -0600
Subject: [PATCH 089/405] Update for kim-api beta.3 release

---
 cmake/CMakeLists.txt                          |  6 +-
 .../log.11Jul2018.kim.lj.newton-off.ubuntu.1  | 68 -----------------
 .../log.11Jul2018.kim.lj.newton-off.ubuntu.4  | 74 -------------------
 .../log.11Jul2018.kim.lj.newton-on.ubuntu.1   | 68 -----------------
 .../log.11Jul2018.kim.lj.newton-on.ubuntu.4   | 74 -------------------
 ... log.12Dec2018.in.kim.lj.lmp.newton-off.1} | 37 ++++------
 ... log.12Dec2018.in.kim.lj.lmp.newton-off.4} | 39 ++++------
 ...> log.12Dec2018.in.kim.lj.lmp.newton-on.1} | 37 ++++------
 ...> log.12Dec2018.in.kim.lj.lmp.newton-on.4} | 39 ++++------
 .../kim/log.12Dec2018.in.kim.lj.newton-off.1  | 59 +++++++++++++++
 .../kim/log.12Dec2018.in.kim.lj.newton-off.4  | 65 ++++++++++++++++
 .../kim/log.12Dec2018.in.kim.lj.newton-on.1   | 59 +++++++++++++++
 .../kim/log.12Dec2018.in.kim.lj.newton-on.4   | 65 ++++++++++++++++
 lib/kim/.gitignore                            |  3 +-
 lib/kim/Install.py                            |  8 +-
 15 files changed, 310 insertions(+), 391 deletions(-)
 delete mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
 delete mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
 delete mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
 delete mode 100644 examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4
 rename examples/kim/{log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 => log.12Dec2018.in.kim.lj.lmp.newton-off.1} (56%)
 rename examples/kim/{log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 => log.12Dec2018.in.kim.lj.lmp.newton-off.4} (55%)
 rename examples/kim/{log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 => log.12Dec2018.in.kim.lj.lmp.newton-on.1} (56%)
 rename examples/kim/{log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 => log.12Dec2018.in.kim.lj.lmp.newton-on.4} (55%)
 create mode 100644 examples/kim/log.12Dec2018.in.kim.lj.newton-off.1
 create mode 100644 examples/kim/log.12Dec2018.in.kim.lj.newton-off.4
 create mode 100644 examples/kim/log.12Dec2018.in.kim.lj.newton-on.1
 create mode 100644 examples/kim/log.12Dec2018.in.kim.lj.newton-on.4

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 1e0d207a7e..4abbeb4732 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -590,8 +590,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-v2.0.0-beta.2.txz
-      URL_MD5 1fbdbb734059cf0dc9d807e6dd6cc8ea
+      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.0-beta.3.txz
+      URL_MD5 67c103a00e84865848d004837262c76e
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
@@ -601,7 +601,7 @@ if(PKG_KIM)
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
     set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
-    set(KIM-API-V2_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX})
+    set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX})
     list(APPEND LAMMPS_DEPS kim_build)
   else()
     find_package(KIM-API-V2)
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
deleted file mode 100644
index c8c1919de5..0000000000
--- a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
+++ /dev/null
@@ -1,68 +0,0 @@
---------------------------------------------------------------------------
-[[5713,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.00256546 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: half, newton off, cut 8.45
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.3655     | 2.3655     | 2.3655     |   0.0 | 87.77
-Neigh   | 0.28659    | 0.28659    | 0.28659    |   0.0 | 10.63
-Comm    | 0.0061924  | 0.0061924  | 0.0061924  |   0.0 |  0.23
-Output  | 0.00034901 | 0.00034901 | 0.00034901 |   0.0 |  0.01
-Modify  | 0.025061   | 0.025061   | 0.025061   |   0.0 |  0.93
-Other   |            | 0.01157    |            |       |  0.43
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2370499
-Ave neighs/atom = 74.0781
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
deleted file mode 100644
index c8d5faeb20..0000000000
--- a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
+++ /dev/null
@@ -1,74 +0,0 @@
---------------------------------------------------------------------------
-[[5673,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.00215514 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: half, newton off, cut 8.45
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 3.06157 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 2.822 ns/day, 8.504 hours/ns, 32.663 timesteps/s
-24.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9964     | 2.0369     | 2.084      |   2.5 | 66.53
-Neigh   | 0.25048    | 0.27467    | 0.29605    |   3.1 |  8.97
-Comm    | 0.66611    | 0.71603    | 0.74496    |   3.6 | 23.39
-Output  | 0.00048383 | 0.00070085 | 0.00098836 |   0.0 |  0.02
-Modify  | 0.0064885  | 0.0065907  | 0.006806   |   0.2 |  0.22
-Other   |            | 0.02664    |            |       |  0.87
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    630904 ave 632094 max 628209 min
-Histogram: 1 0 0 0 0 0 0 1 0 2
-
-Total # of neighbors = 2523614
-Ave neighs/atom = 78.8629
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
deleted file mode 100644
index 21af1a6299..0000000000
--- a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1
+++ /dev/null
@@ -1,68 +0,0 @@
---------------------------------------------------------------------------
-[[5690,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.00258302 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: half, newton off, cut 8.45
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 20.87 | 20.87 | 20.87 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.7052 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.3715     | 2.3715     | 2.3715     |   0.0 | 87.67
-Neigh   | 0.28386    | 0.28386    | 0.28386    |   0.0 | 10.49
-Comm    | 0.012808   | 0.012808   | 0.012808   |   0.0 |  0.47
-Output  | 0.00033716 | 0.00033716 | 0.00033716 |   0.0 |  0.01
-Modify  | 0.02349    | 0.02349    | 0.02349    |   0.0 |  0.87
-Other   |            | 0.01317    |            |       |  0.49
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2370499
-Ave neighs/atom = 74.0781
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4
deleted file mode 100644
index 1214436d4d..0000000000
--- a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4
+++ /dev/null
@@ -1,74 +0,0 @@
---------------------------------------------------------------------------
-[[5682,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.00322684 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: half, newton off, cut 8.45
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 8.263 | 8.263 | 8.263 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 3.1366 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s
-23.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.3641     | 1.4213     | 1.4783     |   3.5 | 45.31
-Neigh   | 0.25408    | 0.27714    | 0.29697    |   3.2 |  8.84
-Comm    | 1.3588     | 1.4045     | 1.4806     |   4.0 | 44.78
-Output  | 0.00055232 | 0.00072915 | 0.00087484 |   0.0 |  0.02
-Modify  | 0.0061178  | 0.0062019  | 0.0062811  |   0.1 |  0.20
-Other   |            | 0.02673    |            |       |  0.85
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    630904 ave 632094 max 628209 min
-Histogram: 1 0 0 0 0 0 0 1 0 2
-
-Total # of neighbors = 2523614
-Ave neighs/atom = 78.8629
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1
similarity index 56%
rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1
index bf5864cb08..0b67cc1ccb 100644
--- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
+++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1
@@ -1,22 +1,11 @@
---------------------------------------------------------------------------
-[[6124,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00263722 secs
+  Time spent = 0.00307703 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.58348 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.2753     | 2.2753     | 2.2753     |   0.0 | 87.54
-Neigh   | 0.28456    | 0.28456    | 0.28456    |   0.0 | 10.95
-Comm    | 0.0055908  | 0.0055908  | 0.0055908  |   0.0 |  0.22
-Output  | 0.00034594 | 0.00034594 | 0.00034594 |   0.0 |  0.01
-Modify  | 0.023011   | 0.023011   | 0.023011   |   0.0 |  0.89
-Other   |            | 0.01037    |            |       |  0.40
+Pair    | 2.2621     | 2.2621     | 2.2621     |   0.0 | 87.56
+Neigh   | 0.28294    | 0.28294    | 0.28294    |   0.0 | 10.95
+Comm    | 0.0057185  | 0.0057185  | 0.0057185  |   0.0 |  0.22
+Output  | 0.00010109 | 0.00010109 | 0.00010109 |   0.0 |  0.00
+Modify  | 0.023396   | 0.023396   | 0.023396   |   0.0 |  0.91
+Other   |            | 0.009175   |            |       |  0.36
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4
similarity index 55%
rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4
index 7f51d447fd..e2ee8e39bb 100644
--- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
+++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4
@@ -1,22 +1,11 @@
---------------------------------------------------------------------------
-[[6116,1],1]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00125703 secs
+  Time spent = 0.000934124 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.76167 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s
-24.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 11.343 ns/day, 2.116 hours/ns, 131.290 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.3704     | 1.4012     | 1.439      |   2.3 | 46.72
-Neigh   | 0.252      | 0.27028    | 0.28236    |   2.2 |  9.01
-Comm    | 0.66355    | 0.73942    | 0.82223    |   6.5 | 24.66
-Output  | 0.0037821  | 0.0090774  | 0.016142   |   5.1 |  0.30
-Modify  | 0.0058855  | 0.019317   | 0.044855   |  11.4 |  0.64
-Other   |            | 0.5597     |            |       | 18.66
+Pair    | 0.65549    | 0.6589     | 0.66089    |   0.3 | 86.51
+Neigh   | 0.075691   | 0.075959   | 0.07641    |   0.1 |  9.97
+Comm    | 0.0073049  | 0.007397   | 0.0074785  |   0.1 |  0.97
+Output  | 5.6982e-05 | 0.00014746 | 0.00024986 |   0.0 |  0.02
+Modify  | 0.0068338  | 0.0068703  | 0.0068941  |   0.0 |  0.90
+Other   |            | 0.0124     |            |       |  1.63
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
@@ -63,4 +52,4 @@ Total # of neighbors = 2523614
 Ave neighs/atom = 78.8629
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:00
diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1
similarity index 56%
rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1
index 7be22a7f60..91731438de 100644
--- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
+++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1
@@ -1,22 +1,11 @@
---------------------------------------------------------------------------
-[[5635,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00226572 secs
+  Time spent = 0.00311494 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.22646 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.0589     | 2.0589     | 2.0589     |   0.0 | 90.99
-Neigh   | 0.15362    | 0.15362    | 0.15362    |   0.0 |  6.79
-Comm    | 0.012277   | 0.012277   | 0.012277   |   0.0 |  0.54
-Output  | 0.0003387  | 0.0003387  | 0.0003387  |   0.0 |  0.01
-Modify  | 0.02416    | 0.02416    | 0.02416    |   0.0 |  1.07
-Other   |            | 0.01346    |            |       |  0.59
+Pair    | 2.0344     | 2.0344     | 2.0344     |   0.0 | 91.38
+Neigh   | 0.14575    | 0.14575    | 0.14575    |   0.0 |  6.55
+Comm    | 0.01127    | 0.01127    | 0.01127    |   0.0 |  0.51
+Output  | 0.000103   | 0.000103   | 0.000103   |   0.0 |  0.00
+Modify  | 0.024057   | 0.024057   | 0.024057   |   0.0 |  1.08
+Other   |            | 0.01083    |            |       |  0.49
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4
similarity index 55%
rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4
index d910afbbc2..92eb8ba8bc 100644
--- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
+++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4
@@ -1,22 +1,11 @@
---------------------------------------------------------------------------
-[[5659,1],0]: A high-performance Open MPI point-to-point messaging module
-was unable to find any relevant network interfaces:
-
-Module: OpenFabrics (openib)
-  Host: ubuntu-artful
-
-Another transport will be used instead, although this may result in
-lower performance.
-
-NOTE: You can disable this warning by setting the MCA parameter
-btl_base_warn_component_unused to 0.
---------------------------------------------------------------------------
-LAMMPS (22 Jun 2018)
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00213171 secs
+  Time spent = 0.000946045 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.639437 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s
-24.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.98717    | 1.0434     | 1.1582     |   6.6 | 42.65
-Neigh   | 0.10195    | 0.12588    | 0.15258    |   5.2 |  5.15
-Comm    | 1.1525     | 1.2449     | 1.3061     |   5.1 | 50.89
-Output  | 0.0005828  | 0.00075188 | 0.00087256 |   0.0 |  0.03
-Modify  | 0.0057955  | 0.0059132  | 0.006044   |   0.1 |  0.24
-Other   |            | 0.02542    |            |       |  1.04
+Pair    | 0.55655    | 0.55752    | 0.55833    |   0.1 | 87.19
+Neigh   | 0.040557   | 0.040752   | 0.041148   |   0.1 |  6.37
+Comm    | 0.024693   | 0.025886   | 0.026853   |   0.5 |  4.05
+Output  | 4.6015e-05 | 5.1558e-05 | 6.0081e-05 |   0.0 |  0.01
+Modify  | 0.0088108  | 0.0089263  | 0.0090554  |   0.1 |  1.40
+Other   |            | 0.006306   |            |       |  0.99
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
@@ -63,4 +52,4 @@ Total # of neighbors = 2126875
 Ave neighs/atom = 66.4648
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:00
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1 b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1
new file mode 100644
index 0000000000..c25368b917
--- /dev/null
+++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1
@@ -0,0 +1,59 @@
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00450015 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 3.35585 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.9239     | 2.9239     | 2.9239     |   0.0 | 87.13
+Neigh   | 0.38492    | 0.38492    | 0.38492    |   0.0 | 11.47
+Comm    | 0.0072038  | 0.0072038  | 0.0072038  |   0.0 |  0.21
+Output  | 0.00010204 | 0.00010204 | 0.00010204 |   0.0 |  0.00
+Modify  | 0.028316   | 0.028316   | 0.028316   |   0.0 |  0.84
+Other   |            | 0.01146    |            |       |  0.34
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4 b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4
new file mode 100644
index 0000000000..c8c52d6e09
--- /dev/null
+++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4
@@ -0,0 +1,65 @@
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.00106215 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 0.930494 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 9.285 ns/day, 2.585 hours/ns, 107.470 timesteps/s
+99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.80926    | 0.81195    | 0.81464    |   0.3 | 87.26
+Neigh   | 0.089949   | 0.092688   | 0.095287   |   0.8 |  9.96
+Comm    | 0.007302   | 0.0074284  | 0.0075471  |   0.1 |  0.80
+Output  | 0.00012898 | 0.00014371 | 0.00016093 |   0.0 |  0.02
+Modify  | 0.011517   | 0.011761   | 0.011959   |   0.2 |  1.26
+Other   |            | 0.006522   |            |       |  0.70
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1 b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1
new file mode 100644
index 0000000000..eec26307ac
--- /dev/null
+++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1
@@ -0,0 +1,59 @@
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.0030508 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 2.97001 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 2.909 ns/day, 8.250 hours/ns, 33.670 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.5982     | 2.5982     | 2.5982     |   0.0 | 87.48
+Neigh   | 0.32516    | 0.32516    | 0.32516    |   0.0 | 10.95
+Comm    | 0.012059   | 0.012059   | 0.012059   |   0.0 |  0.41
+Output  | 0.000103   | 0.000103   | 0.000103   |   0.0 |  0.00
+Modify  | 0.023878   | 0.023878   | 0.023878   |   0.0 |  0.80
+Other   |            | 0.01058    |            |       |  0.36
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4 b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4
new file mode 100644
index 0000000000..6c0da32ba4
--- /dev/null
+++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4
@@ -0,0 +1,65 @@
+LAMMPS (24 Oct 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+Created 32000 atoms
+  Time spent = 0.000946999 secs
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 0.891065 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 9.696 ns/day, 2.475 hours/ns, 112.225 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.75777    | 0.75864    | 0.75996    |   0.1 | 85.14
+Neigh   | 0.088332   | 0.088883   | 0.089737   |   0.2 |  9.97
+Comm    | 0.027187   | 0.02829    | 0.029602   |   0.6 |  3.17
+Output  | 4.9114e-05 | 5.4777e-05 | 6.6042e-05 |   0.0 |  0.01
+Modify  | 0.0088358  | 0.0089488  | 0.0091376  |   0.1 |  1.00
+Other   |            | 0.00625    |            |       |  0.70
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/lib/kim/.gitignore b/lib/kim/.gitignore
index c1f57fe64c..bfd4b35d87 100644
--- a/lib/kim/.gitignore
+++ b/lib/kim/.gitignore
@@ -1,3 +1,2 @@
-/Makefile.KIM_DIR
-/Makefile.KIM_Config
+/kim-prefix.txt
 /installed-kim-api-*
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 815827b645..b1dcee1a36 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version -a kim-name
 specify one or more options, order does not matter
 
   -v = version of KIM API library to use
-       default = kim-api-v2.0.0-beta.2 (current as of November 2018)
+       default = kim-api-v2.0.0-beta.3 (current as of December 2018)
   -b = download and build base KIM API library with example Models
        this will delete any previous installation in the current folder
   -n = do NOT download and build base KIM API library.
@@ -36,9 +36,9 @@ specify one or more options, order does not matter
 Examples:
 
 make lib-kim args="-b" # install KIM API lib with only example models
-make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_002"  # Ditto plus one model
+make lib-kim args="-a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002"  # Ditto plus one model
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_003"   # only add one model or model driver
+make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005"   # only add one model or model driver
 
 See the list of KIM model drivers here:
 https://openkim.org/kim-items/model-drivers/alphabetical
@@ -109,7 +109,7 @@ nargs = len(args)
 if nargs == 0: error()
 
 thisdir = os.environ['PWD']
-version = "kim-api-v2.0.0-beta.2"
+version = "kim-api-v2-2.0.0-beta.3"
 
 buildflag = False
 everythingflag = False

From 6f33ce9dba55ff55254c19bc1a4606452d194dfc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 12 Dec 2018 17:31:42 -0700
Subject: [PATCH 090/405] Made two changes: 	-recomputed up-to-date
 pressure tensor (fixes energy conservation problem with aniso) 
 -changed ndof for iso (fixes volume fluctuation problem with iso)

---
 src/compute_pressure.cpp | 54 ++++++++++++++++++++++++++++++++++++++++
 src/compute_pressure.h   |  1 +
 src/fix_nh.cpp           | 19 ++++++++++----
 3 files changed, 69 insertions(+), 5 deletions(-)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index dde02a5aed..33d5a8f349 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -261,6 +261,60 @@ void ComputePressure::compute_vector()
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute pressure tensor
+   assume KE tensor has already been computed
+------------------------------------------------------------------------- */
+
+void ComputePressure::compute_vector_ke_scalar()
+{
+  invoked_vector = update->ntimestep;
+  if (update->vflag_global != invoked_vector)
+    error->all(FLERR,"Virial was not tallied on needed timestep");
+
+  if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
+    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
+               "tensor components with kspace_style msm");
+
+  // invoke temperature if it hasn't been already
+
+  double t;
+  if (keflag) {
+    if (temperature->invoked_scalar != update->ntimestep)
+      t = temperature->compute_scalar();
+    else t = temperature->scalar;
+  }
+
+  if (dimension == 3) {
+    inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
+    virial_compute(6,3);
+    if (keflag) {
+      double kescalar = temperature->dof * boltz * t / 3.0;
+      for (int i = 0; i < 3; i++)
+        vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
+      for (int i = 3; i < 6; i++)
+        vector[i] = virial[i] * inv_volume * nktv2p;
+    } else
+      for (int i = 0; i < 6; i++)
+        vector[i] = virial[i] * inv_volume * nktv2p;
+  } else {
+    inv_volume = 1.0 / (domain->xprd * domain->yprd);
+    virial_compute(4,2);
+    if (keflag) {
+      double kescalar = temperature->dof * boltz * t / 2.0;
+      vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
+      vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
+      vector[3] = virial[3] * inv_volume * nktv2p;
+      vector[2] = vector[4] = vector[5] = 0.0;
+    } else {
+      vector[0] = virial[0] * inv_volume * nktv2p;
+      vector[1] = virial[1] * inv_volume * nktv2p;
+      vector[3] = virial[3] * inv_volume * nktv2p;
+      vector[2] = vector[4] = vector[5] = 0.0;
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void ComputePressure::virial_compute(int n, int ndiag)
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index a59a64e634..508aa45fe5 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -31,6 +31,7 @@ class ComputePressure : public Compute {
   virtual void init();
   virtual double compute_scalar();
   virtual void compute_vector();
+  void compute_vector_ke_scalar();
   void reset_extra_compute_fix(const char *);
 
  protected:
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index a1a562f2bb..b65554dbe1 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -29,6 +29,7 @@
 #include "modify.h"
 #include "fix_deform.h"
 #include "compute.h"
+#include "compute_pressure.h"
 #include "kspace.h"
 #include "update.h"
 #include "respa.h"
@@ -777,7 +778,7 @@ void FixNH::setup(int /*vflag*/)
 
   if (pstat_flag) {
     if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -850,7 +851,7 @@ void FixNH::initial_integrate(int /*vflag*/)
       pressure->compute_scalar();
     } else {
       temperature->compute_vector();
-      pressure->compute_vector();
+      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -904,9 +905,16 @@ void FixNH::final_integrate()
   t_current = temperature->compute_scalar();
   tdof = temperature->dof;
 
+  // need to recompute pressure to account for change in KE
+  // t_current is up-to-date, but compute_temperature is not
+  // compute appropriately coupled elements of mvv_current
+
   if (pstat_flag) {
     if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    else {
+      temperature->compute_vector();
+      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -957,7 +965,7 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
         pressure->compute_scalar();
       } else {
         temperature->compute_vector();
-        pressure->compute_vector();
+        ((ComputePressure *)pressure)->compute_vector_ke_scalar();
       }
       couple();
       pressure->addstep(update->ntimestep+1);
@@ -1871,7 +1879,8 @@ void FixNH::nhc_press_integrate()
       }
   }
 
-  lkt_press = pdof * kt;
+  if (pstyle == ISO) lkt_press = kt;
+  else lkt_press = pdof * kt;
   etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0];
 
   double ncfac = 1.0/nc_pchain;

From 4f38878cf48fbabb76a638c29bc7f742f2e01a96 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 12 Dec 2018 17:48:02 -0700
Subject: [PATCH 091/405] Removed unnecessary changes to ComputePressure

---
 src/compute_pressure.cpp | 54 ----------------------------------------
 src/compute_pressure.h   |  1 -
 src/fix_nh.cpp           |  9 +++----
 3 files changed, 4 insertions(+), 60 deletions(-)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 33d5a8f349..dde02a5aed 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -261,60 +261,6 @@ void ComputePressure::compute_vector()
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute pressure tensor
-   assume KE tensor has already been computed
-------------------------------------------------------------------------- */
-
-void ComputePressure::compute_vector_ke_scalar()
-{
-  invoked_vector = update->ntimestep;
-  if (update->vflag_global != invoked_vector)
-    error->all(FLERR,"Virial was not tallied on needed timestep");
-
-  if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
-    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
-               "tensor components with kspace_style msm");
-
-  // invoke temperature if it hasn't been already
-
-  double t;
-  if (keflag) {
-    if (temperature->invoked_scalar != update->ntimestep)
-      t = temperature->compute_scalar();
-    else t = temperature->scalar;
-  }
-
-  if (dimension == 3) {
-    inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
-    virial_compute(6,3);
-    if (keflag) {
-      double kescalar = temperature->dof * boltz * t / 3.0;
-      for (int i = 0; i < 3; i++)
-        vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
-      for (int i = 3; i < 6; i++)
-        vector[i] = virial[i] * inv_volume * nktv2p;
-    } else
-      for (int i = 0; i < 6; i++)
-        vector[i] = virial[i] * inv_volume * nktv2p;
-  } else {
-    inv_volume = 1.0 / (domain->xprd * domain->yprd);
-    virial_compute(4,2);
-    if (keflag) {
-      double kescalar = temperature->dof * boltz * t / 2.0;
-      vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
-      vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
-      vector[3] = virial[3] * inv_volume * nktv2p;
-      vector[2] = vector[4] = vector[5] = 0.0;
-    } else {
-      vector[0] = virial[0] * inv_volume * nktv2p;
-      vector[1] = virial[1] * inv_volume * nktv2p;
-      vector[3] = virial[3] * inv_volume * nktv2p;
-      vector[2] = vector[4] = vector[5] = 0.0;
-    }
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 void ComputePressure::virial_compute(int n, int ndiag)
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 508aa45fe5..a59a64e634 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -31,7 +31,6 @@ class ComputePressure : public Compute {
   virtual void init();
   virtual double compute_scalar();
   virtual void compute_vector();
-  void compute_vector_ke_scalar();
   void reset_extra_compute_fix(const char *);
 
  protected:
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index b65554dbe1..deca0ad83d 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -29,7 +29,6 @@
 #include "modify.h"
 #include "fix_deform.h"
 #include "compute.h"
-#include "compute_pressure.h"
 #include "kspace.h"
 #include "update.h"
 #include "respa.h"
@@ -778,7 +777,7 @@ void FixNH::setup(int /*vflag*/)
 
   if (pstat_flag) {
     if (pstyle == ISO) pressure->compute_scalar();
-    else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+    else pressure->compute_vector();
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -851,7 +850,7 @@ void FixNH::initial_integrate(int /*vflag*/)
       pressure->compute_scalar();
     } else {
       temperature->compute_vector();
-      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+      pressure->compute_vector();
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -913,7 +912,7 @@ void FixNH::final_integrate()
     if (pstyle == ISO) pressure->compute_scalar();
     else {
       temperature->compute_vector();
-      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+      pressure->compute_vector();
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -965,7 +964,7 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
         pressure->compute_scalar();
       } else {
         temperature->compute_vector();
-        ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+        pressure->compute_vector();
       }
       couple();
       pressure->addstep(update->ntimestep+1);

From deb21ad4e2643040b90e1a6e07f93b3061454644 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 13 Dec 2018 14:06:12 -0500
Subject: [PATCH 092/405] support variables for more region properties

add code to allow the center of a spherical or cylindrical
region to be determined as variables and thus change over time.
---
 doc/src/region.txt      |  13 ++--
 src/region_cylinder.cpp | 141 +++++++++++++++++++++++++++++++++-------
 src/region_cylinder.h   |   4 +-
 src/region_sphere.cpp   | 109 ++++++++++++++++++++++++++-----
 src/region_sphere.h     |   5 +-
 5 files changed, 226 insertions(+), 46 deletions(-)

diff --git a/doc/src/region.txt b/doc/src/region.txt
index acc85dcebb..e343557b7f 100644
--- a/doc/src/region.txt
+++ b/doc/src/region.txt
@@ -26,7 +26,7 @@ style = {delete} or {block} or {cone} or {cylinder} or {plane} or {prism} or {sp
     dim = {x} or {y} or {z} = axis of cylinder
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     radius = cylinder radius (distance units)
-      radius can be a variable (see below)
+      c1,c2, and radius can be a variable (see below)
     lo,hi = bounds of cylinder in dim (distance units)
   {plane} args = px py pz nx ny nz
     px,py,pz = point on the plane (distance units)
@@ -39,7 +39,7 @@ style = {delete} or {block} or {cone} or {cylinder} or {plane} or {prism} or {sp
   {sphere} args = x y z radius
     x,y,z = center of sphere (distance units)
     radius = radius of sphere (distance units)
-      radius can be a variable (see below)
+      x,y,z, and radius can be a variable (see below)
   {union} args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
     reg-ID1,reg-ID2, ... = IDs of regions to join together
@@ -179,12 +179,17 @@ The {radius} value for style {sphere} and {cylinder} can be specified
 as an equal-style "variable"_variable.html.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the radius of the region.
+its value used to determine the radius of the region. For style {sphere}
+also the x-, y-, and z- coordinate of the center of the sphere and for
+style {cylinder} the two center positions c1 and c2 for the location of
+the cylinder axes can be a variable with the same kind of effect and
+requirements than for the radius.
 
 Equal-style variables can specify formulas with various mathematical
 functions, and include "thermo_style"_thermo_style.html command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent radius.
+time.  Thus it is easy to specify a time-dependent radius or have
+a time dependent position of the sphere or cylinder region.
 
 See the "Howto tricilinc"_Howto_triclinic.html doc page for a
 geometric description of triclinic boxes, as defined by LAMMPS, and
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 0b15a3644d..0bc567ff4f 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -30,7 +30,7 @@ enum{CONSTANT,VARIABLE};
 /* ---------------------------------------------------------------------- */
 
 RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
-  Region(lmp, narg, arg), rstr(NULL)
+  Region(lmp, narg, arg), c1str(NULL), c2str(NULL), rstr(NULL)
 {
   options(narg-8,&arg[8]);
 
@@ -44,17 +44,76 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
   axis = arg[2][0];
 
   if (axis == 'x') {
-    c1 = yscale*force->numeric(FLERR,arg[3]);
-    c2 = zscale*force->numeric(FLERR,arg[4]);
+    if (strstr(arg[3],"v_") == arg[3]) {
+      int n = strlen(arg[3]+2) + 1;
+      c1str = new char[n];
+      strcpy(c1str,arg[3]+2);
+      c1 = 0.0;
+      c1style = VARIABLE;
+      varshape = 1;
+    } else {
+      c1 = yscale*force->numeric(FLERR,arg[3]);
+      c1style = CONSTANT;
+    }
+    if (strstr(arg[4],"v_") == arg[4]) {
+      int n = strlen(arg[4]+2) + 1;
+      c2str = new char[n];
+      strcpy(c2str,arg[4]+2);
+      c2 = 0.0;
+      c2style = VARIABLE;
+      varshape = 1;
+    } else {
+      c2 = zscale*force->numeric(FLERR,arg[4]);
+      c2style = CONSTANT;
+    }
   } else if (axis == 'y') {
-    c1 = xscale*force->numeric(FLERR,arg[3]);
-    c2 = zscale*force->numeric(FLERR,arg[4]);
+    if (strstr(arg[3],"v_") == arg[3]) {
+      int n = strlen(arg[3]+2) + 1;
+      c1str = new char[n];
+      strcpy(c1str,arg[3]+2);
+      c1 = 0.0;
+      c1style = VARIABLE;
+      varshape = 1;
+    } else {
+      c1 = xscale*force->numeric(FLERR,arg[3]);
+      c1style = CONSTANT;
+    }
+    if (strstr(arg[4],"v_") == arg[4]) {
+      int n = strlen(arg[4]+2) + 1;
+      c2str = new char[n];
+      strcpy(c2str,arg[4]+2);
+      c2 = 0.0;
+      c2style = VARIABLE;
+      varshape = 1;
+    } else {
+      c2 = zscale*force->numeric(FLERR,arg[4]);
+      c2style = CONSTANT;
+    }
   } else if (axis == 'z') {
-    c1 = xscale*force->numeric(FLERR,arg[3]);
-    c2 = yscale*force->numeric(FLERR,arg[4]);
+    if (strstr(arg[3],"v_") == arg[3]) {
+      int n = strlen(arg[3]+2) + 1;
+      c1str = new char[n];
+      strcpy(c1str,arg[3]+2);
+      c1 = 0.0;
+      c1style = VARIABLE;
+      varshape = 1;
+    } else {
+      c1 = xscale*force->numeric(FLERR,arg[3]);
+      c1style = CONSTANT;
+    }
+    if (strstr(arg[4],"v_") == arg[4]) {
+      int n = strlen(arg[4]+2) + 1;
+      c2str = new char[n];
+      strcpy(c2str,arg[4]+2);
+      c2 = 0.0;
+      c2style = VARIABLE;
+      varshape = 1;
+    } else {
+      c2 = yscale*force->numeric(FLERR,arg[4]);
+      c2style = CONSTANT;
+    }
   }
 
-  rstr = NULL;
   if (strstr(arg[5],"v_") == arg[5]) {
     int n = strlen(&arg[5][2]) + 1;
     rstr = new char[n];
@@ -62,8 +121,6 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
     radius = 0.0;
     rstyle = VARIABLE;
     varshape = 1;
-    variable_check();
-    shape_update();
   } else {
     radius = force->numeric(FLERR,arg[5]);
     if (axis == 'x') radius *= yscale;
@@ -71,6 +128,11 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
     rstyle = CONSTANT;
   }
 
+  if (varshape) {
+    variable_check();
+    shape_update();
+  }
+
   if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
     if (domain->box_exist == 0)
       error->all(FLERR,"Cannot use region INF or EDGE when box does not exist");
@@ -167,6 +229,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
 RegCylinder::~RegCylinder()
 {
+  delete [] c1str;
+  delete [] c2str;
   delete [] rstr;
   delete [] contact;
 }
@@ -176,7 +240,7 @@ RegCylinder::~RegCylinder()
 void RegCylinder::init()
 {
   Region::init();
-  if (rstr) variable_check();
+  if (varshape) variable_check();
 }
 
 /* ----------------------------------------------------------------------
@@ -667,12 +731,27 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
 
 void RegCylinder::shape_update()
 {
-  radius = input->variable->compute_equal(rvar);
-  if (radius < 0.0)
-    error->one(FLERR,"Variable evaluation in region gave bad value");
-  if (axis == 'x') radius *= xscale;
-  else if (axis == 'y') radius*= yscale;
-  else radius *= zscale;
+  if (c1style == VARIABLE) c1 = input->variable->compute_equal(c1var);
+  if (c2style == VARIABLE) c2 = input->variable->compute_equal(c2var);
+  if (rstyle == VARIABLE) {
+    radius = input->variable->compute_equal(rvar);
+    if (radius < 0.0)
+      error->one(FLERR,"Variable evaluation in region gave bad value");
+  }
+
+  if (axis == 'x') {
+    if (c1style == VARIABLE) c1 *= yscale;
+    if (c2style == VARIABLE) c2 *= zscale;
+    if (rstyle == VARIABLE)  radius *= yscale;
+  } else if (axis == 'y') {
+    if (c1style == VARIABLE) c1 *= xscale;
+    if (c2style == VARIABLE) c2 *= zscale;
+    if (rstyle == VARIABLE)  radius *= xscale;
+  } else { // axis == 'z'
+    if (c1style == VARIABLE) c1 *= xscale;
+    if (c2style == VARIABLE) c2 *= yscale;
+    if (rstyle == VARIABLE)  radius *= xscale;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -681,11 +760,29 @@ void RegCylinder::shape_update()
 
 void RegCylinder::variable_check()
 {
-  rvar = input->variable->find(rstr);
-  if (rvar < 0)
-    error->all(FLERR,"Variable name for region cylinder does not exist");
-  if (!input->variable->equalstyle(rvar))
-    error->all(FLERR,"Variable for region cylinder is invalid style");
+  if (c1style == VARIABLE) {
+    c1var = input->variable->find(c1str);
+    if (c1var < 0)
+      error->all(FLERR,"Variable name for region cylinder does not exist");
+    if (!input->variable->equalstyle(c1var))
+      error->all(FLERR,"Variable for region cylinder is invalid style");
+  }
+
+  if (c2style == VARIABLE) {
+    c2var = input->variable->find(c2str);
+    if (c2var < 0)
+      error->all(FLERR,"Variable name for region cylinder does not exist");
+    if (!input->variable->equalstyle(c2var))
+      error->all(FLERR,"Variable for region cylinder is invalid style");
+  }
+
+  if (rstyle == VARIABLE) {
+    rvar = input->variable->find(rstr);
+    if (rvar < 0)
+      error->all(FLERR,"Variable name for region cylinder does not exist");
+    if (!input->variable->equalstyle(rvar))
+      error->all(FLERR,"Variable for region cylinder is invalid style");
+  }
 }
 
 
diff --git a/src/region_cylinder.h b/src/region_cylinder.h
index a6b513b2d7..55b4bf3142 100644
--- a/src/region_cylinder.h
+++ b/src/region_cylinder.h
@@ -43,8 +43,10 @@ class RegCylinder : public Region {
   double c1,c2;
   double radius;
   double lo,hi;
+  int c1style,c1var;
+  int c2style,c2var;
   int rstyle,rvar;
-  char *rstr;
+  char *c1str,*c2str,*rstr;
 
   void variable_check();
 
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index 5645b3369d..8080ef5882 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -28,15 +28,46 @@ enum{CONSTANT,VARIABLE};
 /* ---------------------------------------------------------------------- */
 
 RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
-  Region(lmp, narg, arg)
+  Region(lmp, narg, arg), xstr(NULL), ystr(NULL), zstr(NULL), rstr(NULL)
 {
   options(narg-6,&arg[6]);
 
-  xc = xscale*force->numeric(FLERR,arg[2]);
-  yc = yscale*force->numeric(FLERR,arg[3]);
-  zc = zscale*force->numeric(FLERR,arg[4]);
+  if (strstr(arg[2],"v_") == arg[2]) {
+    int n = strlen(arg[2]+2) + 1;
+    xstr = new char[n];
+    strcpy(xstr,arg[2]+2);
+    xc = 0.0;
+    xstyle = VARIABLE;
+    varshape = 1;
+  } else {
+    xc = xscale*force->numeric(FLERR,arg[2]);
+    xstyle = CONSTANT;
+  }
+
+  if (strstr(arg[3],"v_") == arg[3]) {
+    int n = strlen(arg[3]+2) + 1;
+    ystr = new char[n];
+    strcpy(ystr,arg[3]+2);
+    yc = 0.0;
+    ystyle = VARIABLE;
+    varshape = 1;
+  } else {
+    yc = yscale*force->numeric(FLERR,arg[3]);
+    ystyle = CONSTANT;
+  }
+
+  if (strstr(arg[4],"v_") == arg[4]) {
+    int n = strlen(arg[4]+2) + 1;
+    zstr = new char[n];
+    strcpy(zstr,arg[4]+2);
+    zc = 0.0;
+    zstyle = VARIABLE;
+    varshape = 1;
+  } else {
+    zc = zscale*force->numeric(FLERR,arg[4]);
+    zstyle = CONSTANT;
+  }
 
-  rstr = NULL;
   if (strstr(arg[5],"v_") == arg[5]) {
     int n = strlen(&arg[5][2]) + 1;
     rstr = new char[n];
@@ -44,19 +75,22 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
     radius = 0.0;
     rstyle = VARIABLE;
     varshape = 1;
-    variable_check();
-    shape_update();
   } else {
     radius = xscale*force->numeric(FLERR,arg[5]);
     rstyle = CONSTANT;
   }
 
+  if (varshape) {
+    variable_check();
+    shape_update();
+  }
+
   // error check
 
   if (radius < 0.0) error->all(FLERR,"Illegal region sphere command");
 
   // extent of sphere
-  // for variable radius, uses initial radius
+  // for variable radius, uses initial radius and origin for variable center
 
   if (interior) {
     bboxflag = 1;
@@ -77,6 +111,9 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
 
 RegSphere::~RegSphere()
 {
+  delete [] xstr;
+  delete [] ystr;
+  delete [] zstr;
   delete [] rstr;
   delete [] contact;
 }
@@ -86,7 +123,7 @@ RegSphere::~RegSphere()
 void RegSphere::init()
 {
   Region::init();
-  if (rstr) variable_check();
+  if (varshape) variable_check();
 }
 
 /* ----------------------------------------------------------------------
@@ -168,9 +205,20 @@ int RegSphere::surface_exterior(double *x, double cutoff)
 
 void RegSphere::shape_update()
 {
-  radius = xscale * input->variable->compute_equal(rvar);
-  if (radius < 0.0)
-    error->one(FLERR,"Variable evaluation in region gave bad value");
+  if (xstyle == VARIABLE)
+    xc = xscale * input->variable->compute_equal(xvar);
+
+  if (ystyle == VARIABLE)
+    yc = yscale * input->variable->compute_equal(yvar);
+
+  if (zstyle == VARIABLE)
+    zc = zscale * input->variable->compute_equal(zvar);
+
+  if (rstyle == VARIABLE) {
+    radius = xscale * input->variable->compute_equal(rvar);
+    if (radius < 0.0)
+      error->one(FLERR,"Variable evaluation in region gave bad value");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -179,13 +227,38 @@ void RegSphere::shape_update()
 
 void RegSphere::variable_check()
 {
-  rvar = input->variable->find(rstr);
-  if (rvar < 0)
-    error->all(FLERR,"Variable name for region sphere does not exist");
-  if (!input->variable->equalstyle(rvar))
-    error->all(FLERR,"Variable for region sphere is invalid style");
-}
+  if (xstyle == VARIABLE) {
+    xvar = input->variable->find(xstr);
+    if (xvar < 0)
+      error->all(FLERR,"Variable name for region sphere does not exist");
+    if (!input->variable->equalstyle(xvar))
+      error->all(FLERR,"Variable for region sphere is invalid style");
+  }
 
+  if (ystyle == VARIABLE) {
+    yvar = input->variable->find(ystr);
+    if (yvar < 0)
+      error->all(FLERR,"Variable name for region sphere does not exist");
+    if (!input->variable->equalstyle(yvar))
+      error->all(FLERR,"Variable for region sphere is invalid style");
+  }
+
+  if (zstyle == VARIABLE) {
+    zvar = input->variable->find(zstr);
+    if (zvar < 0)
+      error->all(FLERR,"Variable name for region sphere does not exist");
+    if (!input->variable->equalstyle(zvar))
+      error->all(FLERR,"Variable for region sphere is invalid style");
+  }
+
+  if (rstyle == VARIABLE) {
+    rvar = input->variable->find(rstr);
+    if (rvar < 0)
+      error->all(FLERR,"Variable name for region sphere does not exist");
+    if (!input->variable->equalstyle(rvar))
+      error->all(FLERR,"Variable for region sphere is invalid style");
+  }
+}
 
 /* ----------------------------------------------------------------------
    Set values needed to calculate velocity due to shape changes.
diff --git a/src/region_sphere.h b/src/region_sphere.h
index c003a91651..82bac6a619 100644
--- a/src/region_sphere.h
+++ b/src/region_sphere.h
@@ -40,8 +40,11 @@ class RegSphere : public Region {
  private:
   double xc,yc,zc;
   double radius;
+  int xstyle,xvar;
+  int ystyle,yvar;
+  int zstyle,zvar;
   int rstyle,rvar;
-  char *rstr;
+  char *xstr,*ystr,*zstr,*rstr;
 
   void variable_check();
 };

From ea8376b3fa927c299b3b8f9ef05813202ad53c7f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Dec 2018 14:21:31 -0500
Subject: [PATCH 093/405] skip writing redundant version information to the
 screen when using the -h/-help flag.

---
 src/lammps.cpp | 15 +++++++--------
 1 file changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 6c5f937c8a..67387d9a41 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -415,7 +415,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       }
     }
 
-    if (universe->me == 0) {
+    if ((universe->me == 0) && !helpflag) {
       if (screen) fprintf(screen,"LAMMPS (%s)\n",universe->version);
       if (logfile) fprintf(logfile,"LAMMPS (%s)\n",universe->version);
     }
@@ -489,7 +489,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 
     // screen and logfile messages for universe and world
 
-    if (universe->me == 0) {
+    if ((universe->me == 0) && (!helpflag)) {
       if (universe->uscreen) {
         fprintf(universe->uscreen,"LAMMPS (%s)\n",universe->version);
         fprintf(universe->uscreen,"Running on %d partitions of processors\n",
@@ -502,7 +502,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       }
     }
 
-    if (me == 0) {
+    if ((me == 0) && (!helpflag)) {
       if (screen) {
         fprintf(screen,"LAMMPS (%s)\n",universe->version);
         fprintf(screen,"Processor partition = %d\n",universe->iworld);
@@ -587,16 +587,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     memory->destroy(plast);
   }
 
-  // allocate top-level classes
-
-  create();
-  post_create();
-
   // if helpflag set, print help and quit with "success" status
+  // otherwise allocate top level classes.
 
   if (helpflag) {
     if (universe->me == 0 && screen) help();
     error->done(0);
+  } else {
+    create();
+    post_create();
   }
 
   // if either restart conversion option was used, invoke 2 commands and quit

From 94a4b599610942b8ae756d9eb002eeeeb902ade2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Dec 2018 14:22:13 -0500
Subject: [PATCH 094/405] place queries for OS and compiler into functions in
 Info and use them for both, the info command and lmp -h/-help

---
 src/info.cpp   | 117 +++++++++++++++++++++++++++++++++----------------
 src/info.h     |   3 ++
 src/lammps.cpp |   8 ++++
 3 files changed, 90 insertions(+), 38 deletions(-)

diff --git a/src/info.cpp b/src/info.cpp
index 672ce72b74..20ad2a4b8b 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -262,11 +262,20 @@ void Info::command(int narg, char **arg)
   if (flags & CONFIG) {
     fprintf(out,"\nLAMMPS version: %s / %s\n\n",
             universe->version, universe->num_ver);
+
+    char *infobuf = get_os_info();
+    fprintf(out,"\nOS information: %s\n",infobuf);
+    delete[] infobuf;
+
     fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
     fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
     fprintf(out,"sizeof(tagint):   %3d-bit\n",(int)sizeof(tagint)*8);
     fprintf(out,"sizeof(bigint):   %3d-bit\n",(int)sizeof(bigint)*8);
 
+    infobuf = get_compiler_info();
+    fprintf(out,"\nCompiler: %s\n",infobuf);
+    delete[] infobuf;
+
     fputs("\nActive compile time flags:\n\n",out);
     if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out);
     if (has_png_support()) fputs("-DLAMMPS_PNG\n",out);
@@ -274,6 +283,14 @@ void Info::command(int narg, char **arg)
     if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out);
     if (has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",out);
 
+#if defined(LAMMPS_BIGBIG)
+    fputs("-DLAMMPS_BIGBIG\n",out);
+#elif defined(LAMMPS_SMALLBIG)
+    fputs("-DLAMMPS_SMALLBIG\n",out);
+#else // defined(LAMMPS_SMALLSMALL)
+    fputs("-DLAMMPS_SMALLSMALL\n",out);
+#endif
+
     const char *pkg;
     int ncword, ncline = 0;
 
@@ -288,44 +305,6 @@ void Info::command(int narg, char **arg)
       ncline += ncword + 1;
     }
     fputs("\n",out);
-
-#if defined(_WIN32)
-    DWORD fullversion,majorv,minorv,buildv=0;
-
-    fullversion = GetVersion();
-    majorv = (DWORD) (LOBYTE(LOWORD(fullversion)));
-    minorv = (DWORD) (HIBYTE(LOWORD(fullversion)));
-    if (fullversion < 0x80000000)
-      buildv = (DWORD) (HIWORD(fullversion));
-
-    SYSTEM_INFO si;
-    GetSystemInfo(&si);
-
-    const char *machine;
-    switch (si.wProcessorArchitecture) {
-    case PROCESSOR_ARCHITECTURE_AMD64:
-      machine = (const char *) "x86_64";
-      break;
-    case PROCESSOR_ARCHITECTURE_ARM:
-      machine = (const char *) "arm";
-      break;
-    case PROCESSOR_ARCHITECTURE_IA64:
-      machine = (const char *) "ia64";
-      break;
-    case PROCESSOR_ARCHITECTURE_INTEL:
-      machine = (const char *) "i386";
-      break;
-    default:
-      machine = (const char *) "(unknown)";
-    }
-    fprintf(out,"\nOS information: Windows %d.%d (%d) on %s\n",
-            majorv,minorv,buildv,machine);
-#else
-    struct utsname ut;
-    uname(&ut);
-    fprintf(out,"\nOS information: %s %s on %s\n",
-            ut.sysname, ut.release, ut.machine);
-#endif
   }
 
   if (flags & MEMORY) {
@@ -1103,6 +1082,68 @@ bool Info::has_package(const char * package_name) {
   return false;
 }
 
+/* ---------------------------------------------------------------------- */
+#define _INFOBUF_SIZE 256
+
+char *Info::get_os_info()
+{
+  char *buf = new char[_INFOBUF_SIZE];
+
+#if defined(_WIN32)
+  DWORD fullversion,majorv,minorv,buildv=0;
+
+  fullversion = GetVersion();
+  majorv = (DWORD) (LOBYTE(LOWORD(fullversion)));
+  minorv = (DWORD) (HIBYTE(LOWORD(fullversion)));
+  if (fullversion < 0x80000000)
+    buildv = (DWORD) (HIWORD(fullversion));
+
+  SYSTEM_INFO si;
+  GetSystemInfo(&si);
+
+  const char *machine;
+  switch (si.wProcessorArchitecture) {
+  case PROCESSOR_ARCHITECTURE_AMD64:
+    machine = (const char *) "x86_64";
+    break;
+  case PROCESSOR_ARCHITECTURE_ARM:
+    machine = (const char *) "arm";
+    break;
+  case PROCESSOR_ARCHITECTURE_IA64:
+    machine = (const char *) "ia64";
+    break;
+  case PROCESSOR_ARCHITECTURE_INTEL:
+    machine = (const char *) "i386";
+    break;
+  default:
+    machine = (const char *) "(unknown)";
+  }
+  snprintf(buf,_INFOBUF_SIZE,"Windows %d.%d (%d) on %s",
+           majorv,minorv,buildv,machine);
+#else
+  struct utsname ut;
+  uname(&ut);
+  snprintf(buf,_INFOBUF_SIZE,"%s %s on %s",
+           ut.sysname, ut.release, ut.machine);
+#endif
+  return buf;
+}
+
+char *Info::get_compiler_info()
+{
+  char *buf = new char[_INFOBUF_SIZE];
+#if __clang__
+  snprintf(buf,_INFOBUF_SIZE,"Clang C++ %s", __VERSION__);
+#elif __INTEL_COMPILER
+  snprintf(buf,_INFOBUF_SIZE,"Intel C++ %s", __VERSION__);
+#elif __GNUC__
+  snprintf(buf,_INFOBUF_SIZE,"GNU C++ %s",   __VERSION__);
+#else
+  snprintf(buf,_INFOBUF_SIZE,"(Unknown)");
+#endif
+  return buf;
+}
+
 /* ---------------------------------------------------------------------- */
 
 char **Info::get_variable_names(int &num) {
diff --git a/src/info.h b/src/info.h
index 058400df78..2ad8424393 100644
--- a/src/info.h
+++ b/src/info.h
@@ -40,6 +40,9 @@ class Info : protected Pointers {
   static bool has_exceptions();
   static bool has_package(const char * package_name);
 
+  static char *get_os_info();
+  static char *get_compiler_info();
+
   char **get_variable_names(int &num);
 
 private:
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 67387d9a41..29926732ec 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1081,6 +1081,14 @@ void LAMMPS::print_config(FILE *fp)
   const char *pkg;
   int ncword, ncline = 0;
 
+  char *infobuf = Info::get_os_info();
+  fprintf(fp,"OS: %s\n\n",infobuf);
+  delete[] infobuf;
+
+  infobuf = Info::get_compiler_info();
+  fprintf(fp,"Compiler: %s\n\n",infobuf);
+  delete[] infobuf;
+
   fputs("Active compile time flags:\n\n",fp);
   if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp);
   if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp);

From 875f7776c67342922ae22661ea311a625fba79ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Dec 2018 15:28:31 -0500
Subject: [PATCH 095/405] small whitespace adjustment

---
 src/info.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 20ad2a4b8b..ec4e3ce9a9 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -264,7 +264,7 @@ void Info::command(int narg, char **arg)
             universe->version, universe->num_ver);
 
     char *infobuf = get_os_info();
-    fprintf(out,"\nOS information: %s\n",infobuf);
+    fprintf(out,"OS information: %s\n\n",infobuf);
     delete[] infobuf;
 
     fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);

From 24e2d4bb49fe4446c1db6188f69cbae2bd69740a Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 14 Dec 2018 18:27:34 -0700
Subject: [PATCH 096/405] Added changes to other FixNH variants (just KOKKOS,
 in this case)

---
 src/KOKKOS/fix_nh_kokkos.cpp | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 42d421e92e..9e86e47bc9 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -269,7 +269,10 @@ void FixNHKokkos<DeviceType>::final_integrate()
     //atomKK->sync(pressure->execution_space,pressure->datamask_read);
     //atomKK->modified(pressure->execution_space,pressure->datamask_modify);
     if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
   }

From f7a2cd689bdd7cbc74b0ea60fc786f7e4137fe49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 15 Dec 2018 19:14:59 -0500
Subject: [PATCH 097/405] document default setting for flip flag

---
 doc/src/fix_nh.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt
index 1071e1f808..a07d4e7965 100644
--- a/doc/src/fix_nh.txt
+++ b/doc/src/fix_nh.txt
@@ -626,10 +626,10 @@ over time or the atom count becomes very small.
 
 [Default:]
 
-The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = 1,
 ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none,
-scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and
-not coupled to barostat, otherwise no.
+flip = yes, scaleyz = scalexz = scalexy = yes if periodic in 2nd
+dimension and not coupled to barostat, otherwise no.
 
 :line
 

From 540026ca00d4b637e54a3d3892cdf9979a86688b Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 16 Dec 2018 15:53:51 -0600
Subject: [PATCH 098/405] Update CMakeLists.txt to avoid merge conflicts

---
 cmake/CMakeLists.txt | 203 +++++++++++++++++++++++++++++++++----------
 1 file changed, 159 insertions(+), 44 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 4abbeb4732..1936b50a56 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -11,6 +11,10 @@ get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib
 get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
 get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE)
 
+# by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed
+if (CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE )
+endif()
 
 # To avoid conflicts with the conventional Makefile build system, we build everything here
 file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
@@ -75,6 +79,7 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
   #release comes with -O3 by default
   set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
 endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
+string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 
 # check for files auto-generated by make-based buildsystem
 # this is fast, so check for it all the time
@@ -171,8 +176,9 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
   USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION
   USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD
   USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF
-  USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD USER-SMTBQ
-  USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
+  USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS
+  USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
+  USER-QUIP USER-QMMM)
 set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
 set(OTHER_PACKAGES CORESHELL QEQ)
 foreach(PKG ${DEFAULT_PACKAGES})
@@ -215,7 +221,7 @@ else()
 endif()
 
 
-set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS size limit")
+set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
 set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
 set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
 validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
@@ -303,7 +309,7 @@ pkg_depends(USER-SCAFACOS MPI)
 
 find_package(OpenMP QUIET)
 option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
-if(BUILD_OMP OR PKG_USER-OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
+if(BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
   find_package(OpenMP REQUIRED)
   set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
@@ -421,16 +427,30 @@ if(WITH_FFMPEG)
   add_definitions(-DLAMMPS_FFMPEG)
 endif()
 
+if(BUILD_SHARED_LIBS)
+  set(CONFIGURE_REQUEST_PIC "--with-pic")
+  set(CMAKE_REQUEST_PIC "-DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}")
+  set(CUDA_REQUEST_PIC "-Xcompiler ${CMAKE_SHARED_LIBRARY_CXX_FLAGS}")
+else()
+  set(CONFIGURE_REQUEST_PIC)
+  set(CMAKE_REQUEST_PIC)
+  set(CUDA_REQUEST_PIC)
+endif()
+
+
 if(PKG_VORONOI)
-  option(DOWNLOAD_VORO "Download voro++ (instead of using the system's one)" OFF)
+  option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" OFF)
   if(DOWNLOAD_VORO)
+    message(STATUS "Voro++ download requested - we will build our own")
     include(ExternalProject)
 
     if(BUILD_SHARED_LIBS)
-        set(VORO_BUILD_OPTIONS "CFLAGS=-fPIC")
+      set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
     else()
-        set(VORO_BUILD_OPTIONS)
+      set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
     endif()
+    string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS})
+    set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
 
     ExternalProject_Add(voro_build
       URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
@@ -444,7 +464,7 @@ if(PKG_VORONOI)
   else()
     find_package(VORO)
     if(NOT VORO_FOUND)
-      message(FATAL_ERROR "VORO not found, help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
+      message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
     endif()
   endif()
   include_directories(${VORO_INCLUDE_DIRS})
@@ -452,26 +472,26 @@ if(PKG_VORONOI)
 endif()
 
 if(PKG_LATTE)
-  option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
+  option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" OFF)
   if(DOWNLOAD_LATTE)
     if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
       message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
     endif()
-    message(STATUS "LATTE not found - we will build our own")
+    message(STATUS "LATTE download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(latte_build
       URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
       URL_MD5 85ac414fdada2d04619c8f936344df14
       SOURCE_SUBDIR cmake
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
-      )
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
+    )
     ExternalProject_get_property(latte_build INSTALL_DIR)
     set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
     list(APPEND LAMMPS_DEPS latte_build)
   else()
     find_package(LATTE)
     if(NOT LATTE_FOUND)
-      message(FATAL_ERROR "LATTE not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
+      message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
     endif()
   endif()
   list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
@@ -479,24 +499,22 @@ endif()
 
 if(PKG_USER-SCAFACOS)
   find_package(GSL REQUIRED)
-  option(DOWNLOAD_SCAFACOS "Download ScaFaCoS (instead of using the system's one)" OFF)
+  option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" OFF)
   if(DOWNLOAD_SCAFACOS)
+    message(STATUS "ScaFaCoS download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(scafacos_build
       URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
       URL_MD5 bd46d74e3296bd8a444d731bb10c1738
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
-                                               --disable-doc
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
                                                --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
-                                               --with-internal-fftw
-                                               --with-internal-pfft
-                                               --with-internal-pnfft
-                                               $<$<BOOL:${BUILD_SHARED_LIBS}>:--with-pic>
+                                               --with-internal-fftw --with-internal-pfft
+                                               --with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
                                                FC=${CMAKE_MPI_Fortran_COMPILER}
                                                CXX=${CMAKE_MPI_CXX_COMPILER}
                                                CC=${CMAKE_MPI_C_COMPILER}
                                                F77=
-      )
+    )
     ExternalProject_get_property(scafacos_build INSTALL_DIR)
     set(SCAFACOS_BUILD_DIR ${INSTALL_DIR})
     set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include)
@@ -528,6 +546,54 @@ if(PKG_USER-SCAFACOS)
   include_directories(${SCAFACOS_INCLUDE_DIRS})
 endif()
 
+if(PKG_USER-PLUMED)
+  find_package(GSL REQUIRED)
+  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
+  set(PLUMED_MODE_VALUES static shared runtime)
+  set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
+  validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
+  string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
+
+  option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" OFF)
+  if(DOWNLOAD_PLUMED)
+    message(STATUS "PLUMED download requested - we will build our own")
+    include(ExternalProject)
+    ExternalProject_Add(plumed_build
+      URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-src-2.4.3.tgz
+      URL_MD5 b1be7c48971627febc11c61b70767fc5
+      BUILD_IN_SOURCE 1
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> ${CONFIGURE_REQUEST_PIC})
+    ExternalProject_get_property(plumed_build INSTALL_DIR)
+    set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
+    list(APPEND LAMMPS_DEPS plumed_build)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o
+        "${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${CMAKE_DL_LIBS})
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
+    endif()
+    set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
+  else()
+    find_package(PkgConfig REQUIRED)
+    pkg_check_modules(PLUMED plumed REQUIRED)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
+    endif()
+    list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
+  endif()
+  include_directories(${PLUMED_INCLUDE_DIRS})
+endif()
+
 if(PKG_USER-MOLFILE)
   add_library(molfile INTERFACE)
   target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
@@ -543,8 +609,9 @@ if(PKG_USER-NETCDF)
 endif()
 
 if(PKG_USER-SMD)
-  option(DOWNLOAD_EIGEN3 "Download Eigen3 (instead of using the system's one)" OFF)
+  option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
   if(DOWNLOAD_EIGEN3)
+    message(STATUS "Eigen3 download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(Eigen3_build
       URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
@@ -584,8 +651,9 @@ if(PKG_USER-VTK)
 endif()
 
 if(PKG_KIM)
-  option(DOWNLOAD_KIM "Download kim-api (instead of using the system's one)" OFF)
+  option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF)
   if(DOWNLOAD_KIM)
+    message(STATUS "KIM-API v2 download requested - we will build our own")
     enable_language(C)
     enable_language(Fortran)
     include(ExternalProject)
@@ -606,7 +674,7 @@ if(PKG_KIM)
   else()
     find_package(KIM-API-V2)
     if(NOT KIM-API-V2_FOUND)
-      message(FATAL_ERROR "KIM not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
+      message(FATAL_ERROR "KIM-API v2 not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
     endif()
   endif()
   list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}")
@@ -619,12 +687,7 @@ if(PKG_MESSAGE)
       ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
       ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
 
-  if(BUILD_SHARED_LIBS)
-      add_library(cslib SHARED ${cslib_SOURCES})
-  else()
-      add_library(cslib STATIC ${cslib_SOURCES})
-  endif()
-
+  add_library(cslib STATIC ${cslib_SOURCES})
   if(BUILD_MPI)
     target_compile_definitions(cslib PRIVATE -DMPI_YES)
     set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
@@ -649,10 +712,10 @@ endif()
 
 if(PKG_MSCG)
   find_package(GSL REQUIRED)
-  option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
+  option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" OFF)
   if(DOWNLOAD_MSCG)
     if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
-      message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
+      message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
     endif()
     include(ExternalProject)
     if(NOT LAPACK_FOUND)
@@ -662,7 +725,7 @@ if(PKG_MSCG)
       URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
       URL_MD5 8c45e269ee13f60b303edd7823866a91
       SOURCE_SUBDIR src/CMake
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE} ${EXTRA_MSCG_OPTS}
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
       BUILD_COMMAND make mscg INSTALL_COMMAND ""
       )
     ExternalProject_get_property(mscg_build BINARY_DIR)
@@ -710,7 +773,7 @@ set(MATH_LIBRARIES "m" CACHE STRING "math library")
 mark_as_advanced( MATH_LIBRARIES )
 include(CheckLibraryExists)
 if (CMAKE_VERSION VERSION_LESS "3.4")
-  enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4
+  enable_language(C) # check_library_exists isn't supported without a C compiler before v3.4
 endif()
 # RB: disabled this check because it breaks with KOKKOS CUDA enabled
 #foreach(FUNC sin cos)
@@ -748,6 +811,13 @@ foreach(PKG ${DEFAULT_PACKAGES})
   endif()
 endforeach()
 
+# packages that need defines set
+foreach(PKG MPIIO)
+  if(PKG_${PKG})
+    add_definitions(-DLMP_${PKG})
+  endif()
+endforeach()
+
 # dedicated check for entire contents of accelerator packages
 foreach(PKG ${ACCEL_PACKAGES})
   set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
@@ -776,7 +846,7 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
     if(PKG_LIB STREQUAL awpmd)
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
     elseif(PKG_LIB STREQUAL h5md)
-      target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
+      target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include ${HDF5_INCLUDE_DIRS})
     elseif(PKG_LIB STREQUAL colvars)
       target_compile_options(colvars PRIVATE -DLEPTON)
       target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include)
@@ -792,6 +862,9 @@ if(PKG_USER-AWPMD)
 endif()
 
 if(PKG_USER-ATC)
+  if(LAMMPS_SIZES STREQUAL BIGBIG)
+    message(FATAL_ERROR "The USER-ATC Package is not compatible with -DLAMMPS_BIGBIG")
+  endif()
   target_link_libraries(atc ${LAPACK_LIBRARIES})
 endif()
 
@@ -799,6 +872,7 @@ if(PKG_USER-H5MD)
   find_package(HDF5 REQUIRED)
   target_link_libraries(h5md ${HDF5_LIBRARIES})
   target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
+  include_directories(${HDF5_INCLUDE_DIRS})
 endif()
 
 
@@ -884,6 +958,20 @@ if(PKG_USER-OMP)
     include_directories(${USER-OMP_SOURCES_DIR})
 endif()
 
+# Fix rigid/meso requires RIGID to be installed
+if(PKG_USER-SDPD)
+  set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD)
+
+  get_property(hlist GLOBAL PROPERTY FIX)
+  if(NOT PKG_RIGID)
+    list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
+    list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
+  endif()
+  set_property(GLOBAL PROPERTY FIX "${hlist}")
+
+  include_directories(${USER-SDPD_SOURCES_DIR})
+endif()
+
 if(PKG_KOKKOS)
   set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
   set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
@@ -961,7 +1049,7 @@ if(PKG_USER-INTEL)
     endif()
 
     if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
-        message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
+        message(FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
     endif()
 
     if(NOT BUILD_OMP)
@@ -1061,11 +1149,11 @@ if(PKG_GPU)
       find_package(CUDA REQUIRED)
       find_program(BIN2C bin2c)
       if(NOT BIN2C)
-        message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
+        message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
       endif()
       option(CUDPP_OPT "Enable CUDPP_OPT" ON)
 
-      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g. sm_60)")
+      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
 
       file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
       list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
@@ -1078,11 +1166,39 @@ if(PKG_GPU)
         file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
       endif()
 
-      cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
-                   -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC_SETTING})
+      # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
+      # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
+      set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
+      # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
+      if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
+      endif()
+      # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
+      if(CUDA_VERSION VERSION_GREATER "4.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
+      endif()
+      # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
+      if(CUDA_VERSION VERSION_GREATER "5.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
+      endif()
+      # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
+      if(CUDA_VERSION VERSION_GREATER "7.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
+      endif()
+      # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
+      if(CUDA_VERSION VERSION_GREATER "8.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
+      endif()
+      # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
+      if(CUDA_VERSION VERSION_GREATER "9.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
+      endif()
 
-      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
-                   -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC_SETTING})
+      cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
+              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
+
+      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
+              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
 
       foreach(CU_OBJ ${GPU_GEN_OBJS})
         get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
@@ -1351,7 +1467,6 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
   endif()
 endforeach()
 
-string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
 include(FeatureSummary)
 feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)
@@ -1382,7 +1497,7 @@ endif()
 if(CMAKE_EXE_LINKER_FLAGS)
   message(STATUS "Linker flags:
    Executable      ${CMAKE_EXE_LINKER_FLAGS}")
-  endif()
+endif()
 if(BUILD_SHARED_LIBS)
   message(STATUS "Shared libraries  ${CMAKE_SHARED_LINKER_FLAGS}")
 else()

From 5508438ba19615c9e2d6f15098c36333c73348e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 16 Dec 2018 18:30:44 -0500
Subject: [PATCH 099/405] make included Pizza.py code for reading dumps
 compatible with python 2.7

---
 tools/python/pizza/dump.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 36a24dcd39..8098a2c4b7 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -472,7 +472,7 @@ class dump:
       yprdinv = 1.0 / (snap.yhi - snap.ylo)
       zprdinv = 1.0 / (snap.zhi - snap.zlo)
       atoms = snap.atoms
-      if atoms != None:
+      if type(atoms) != types.NoneType:
         atoms[:,x] = (atoms[:,x] - snap.xlo) * xprdinv
         atoms[:,y] = (atoms[:,y] - snap.ylo) * yprdinv
         atoms[:,z] = (atoms[:,z] - snap.zlo) * zprdinv
@@ -502,7 +502,7 @@ class dump:
       h4inv = (h3*h5 - h1*h4) / (h0*h1*h2)
       h5inv = xy / (h0*h1)
       atoms = snap.atoms
-      if atoms != None:
+      if type(atoms) != types.NoneType:
         atoms[:,x] = (atoms[:,x] - snap.xlo)*h0inv + \
             (atoms[:,y] - snap.ylo)*h5inv + \
             (atoms[:,z] - snap.zlo)*h4inv
@@ -536,7 +536,7 @@ class dump:
       yprd = snap.yhi - snap.ylo
       zprd = snap.zhi - snap.zlo
       atoms = snap.atoms
-      if atoms != None:
+      if type(atoms) != types.NoneType:
         atoms[:,x] = snap.xlo + atoms[:,x]*xprd
         atoms[:,y] = snap.ylo + atoms[:,y]*yprd
         atoms[:,z] = snap.zlo + atoms[:,z]*zprd
@@ -560,7 +560,7 @@ class dump:
       h4 = xz
       h5 = xy
       atoms = snap.atoms
-      if atoms != None:
+      if type(atoms) != types.NoneType:
         atoms[:,x] = snap.xlo + atoms[:,x]*h0 + atoms[:,y]*h5 + atoms[:,z]*h4
         atoms[:,y] = snap.ylo + atoms[:,y]*h1 + atoms[:,z]*h3
         atoms[:,z] = snap.zlo + atoms[:,z]*h2

From 34e0c05b092c5ebde43be80fbf3c49a9e88464f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 16 Dec 2018 20:36:48 -0500
Subject: [PATCH 100/405] allow -suffix and -package command line flags to be
 use independently

---
 src/lammps.cpp | 35 ++++++++++++++++++-----------------
 1 file changed, 18 insertions(+), 17 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 29926732ec..944033264c 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -761,26 +761,27 @@ void LAMMPS::post_create()
   // check that KOKKOS package classes were instantiated
   // check that GPU, INTEL, USER-OMP fixes were compiled with LAMMPS
 
-  if (!suffix_enable) return;
+  if (suffix_enable) {
 
-  if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
-    error->all(FLERR,"Using suffix gpu without GPU package installed");
-  if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL"))
-    error->all(FLERR,"Using suffix intel without USER-INTEL package installed");
-  if (strcmp(suffix,"kk") == 0 &&
-      (kokkos == NULL || kokkos->kokkos_exists == 0))
-    error->all(FLERR,"Using suffix kk without KOKKOS package enabled");
-  if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
-    error->all(FLERR,"Using suffix omp without USER-OMP package installed");
+    if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
+      error->all(FLERR,"Using suffix gpu without GPU package installed");
+    if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL"))
+      error->all(FLERR,"Using suffix intel without USER-INTEL package installed");
+    if (strcmp(suffix,"kk") == 0 &&
+        (kokkos == NULL || kokkos->kokkos_exists == 0))
+      error->all(FLERR,"Using suffix kk without KOKKOS package enabled");
+    if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
+      error->all(FLERR,"Using suffix omp without USER-OMP package installed");
 
-  if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
-  if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
-  if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
+    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
+    if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
+    if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
 
-  if (suffix2) {
-    if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
-    if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
-    if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
+    if (suffix2) {
+      if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
+      if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
+      if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
+    }
   }
 
   // invoke any command-line package commands

From 6625a066b6a5eb18239ca7becc4824896371f020 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 17 Dec 2018 17:57:51 +0100
Subject: [PATCH 101/405] Update pair_lj_class2.h

---
 src/CLASS2/pair_lj_class2.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index 4a89ce2a3f..02a1f44ff7 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -39,6 +39,7 @@ class PairLJClass2 : public Pair {
   void write_data(FILE *);
   void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
 
  protected:
   double cut_global;

From 0ad44efe24ef8117e08b6b852b750fb2de49d13e Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 17 Dec 2018 18:00:47 +0100
Subject: [PATCH 102/405] Update pair_lj_class2_coul_cut.h

---
 src/CLASS2/pair_lj_class2_coul_cut.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h
index 9b9c654ec6..f33502e23a 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.h
+++ b/src/CLASS2/pair_lj_class2_coul_cut.h
@@ -40,6 +40,7 @@ class PairLJClass2CoulCut : public Pair {
   void write_data(FILE *);
   void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
 
  protected:
   double cut_lj_global,cut_coul_global;

From 968e56694ff0a5bb2f87958265f1c8c2a399d3ec Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 17 Dec 2018 18:02:27 +0100
Subject: [PATCH 103/405] Update pair_lj_class2.cpp

---
 src/CLASS2/pair_lj_class2.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index 6451921dc5..e6546b1acc 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -14,6 +14,7 @@
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
+#include <cstring>
 #include "pair_lj_class2.h"
 #include "atom.h"
 #include "comm.h"
@@ -394,3 +395,13 @@ double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double r
     offset[itype][jtype];
   return factor_lj*philj;
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return NULL;
+}

From d91c7f38f6dbd1da75a2fb657e300658d7fabfc8 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 17 Dec 2018 18:03:25 +0100
Subject: [PATCH 104/405] Update pair_lj_class2_coul_cut.cpp

---
 src/CLASS2/pair_lj_class2_coul_cut.cpp | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 5cd5ad0e32..8c1a5bf560 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -14,6 +14,7 @@
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
+#include <cstring>
 #include "pair_lj_class2_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
@@ -466,3 +467,16 @@ double PairLJClass2CoulCut::single(int i, int j, int itype, int jtype,
 
   return eng;
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2CoulCut::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return NULL;
+}
+

From 96eb0ad527a1a7bd22260ebfee4a1d84526f1748 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 17 Dec 2018 18:04:13 +0100
Subject: [PATCH 105/405] Update pair_lj_class2_coul_long.cpp

---
 src/CLASS2/pair_lj_class2_coul_long.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index bf892bc894..04dbb7fcce 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -549,5 +549,8 @@ void *PairLJClass2CoulLong::extract(const char *str, int &dim)
 {
   dim = 0;
   if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
   return NULL;
 }

From 90e125a73a4efad02c0a038d5e65ebb86bde2543 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Dec 2018 14:03:26 -0500
Subject: [PATCH 106/405] make error message for input parameter type mismatch
 more specific to show what is incorrect

---
 doc/src/Errors_common.txt |  5 ++-
 src/force.cpp             | 68 +++++++++++++++++++++------------------
 2 files changed, 40 insertions(+), 33 deletions(-)

diff --git a/doc/src/Errors_common.txt b/doc/src/Errors_common.txt
index 651040ebc9..da90aad64b 100644
--- a/doc/src/Errors_common.txt
+++ b/doc/src/Errors_common.txt
@@ -74,7 +74,7 @@ is an integer or floating-point number, respectively, and reject the
 input with an error message (for instance, when an integer is required,
 but a floating-point number 1.0 is provided):
 
-ERROR: Expected integer parameter in input script or data file :pre
+ERROR: Expected integer parameter instead of '1.0' in input script or data file :pre
 
 Some commands allow for using variable references in place of numeric
 constants so that the value can be evaluated and may change over the
@@ -85,6 +85,9 @@ reading the input and before parsing commands,
 
 NOTE: Using a variable reference (i.e. {v_name}) is only allowed if
 the documentation of the corresponding command explicitly says it is.
+Otherwise, you will receive an error message of this kind:
+
+ERROR: Expected floating point parameter instead of 'v_name' in input script or data file :pre
 
 Generally, LAMMPS will print a message to the screen and logfile and
 exit gracefully when it encounters a fatal error.  Sometimes it will
diff --git a/src/force.cpp b/src/force.cpp
index 2bfd809451..567cf2c9c5 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -934,20 +934,21 @@ void Force::boundsbig(const char *file, int line, char *str,
 
 double Force::numeric(const char *file, int line, char *str)
 {
-  if (!str)
-    error->all(file,line,"Expected floating point parameter "
-               "in input script or data file");
-  int n = strlen(str);
+  int n = 0;
+
+  if (str) n = strlen(str);
   if (n == 0)
-    error->all(file,line,"Expected floating point parameter "
-               "in input script or data file");
+    error->all(file,line,"Expected floating point parameter instead of"
+               " NULL or empty string in input script or data file");
 
   for (int i = 0; i < n; i++) {
     if (isdigit(str[i])) continue;
     if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
     if (str[i] == 'e' || str[i] == 'E') continue;
-    error->all(file,line,"Expected floating point parameter "
-               "in input script or data file");
+    char msg[256];
+    snprintf(msg,256,"Expected floating point parameter instead of "
+                    "'%s' in input script or data file",str);
+    error->all(file,line,msg);
   }
 
   return atof(str);
@@ -961,18 +962,19 @@ double Force::numeric(const char *file, int line, char *str)
 
 int Force::inumeric(const char *file, int line, char *str)
 {
-  if (!str)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
-  int n = strlen(str);
+  int n = 0;
+
+  if (str) n = strlen(str);
   if (n == 0)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    error->all(file,line,"Expected integer parameter instead of "
+               "NULL or empty string in input script or data file");
 
   for (int i = 0; i < n; i++) {
     if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    char msg[256];
+    snprintf(msg,256,"Expected integer parameter instead of "
+                    "'%s' in input script or data file",str);
+    error->all(file,line,msg);
   }
 
   return atoi(str);
@@ -986,18 +988,19 @@ int Force::inumeric(const char *file, int line, char *str)
 
 bigint Force::bnumeric(const char *file, int line, char *str)
 {
-  if (!str)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
-  int n = strlen(str);
+  int n = 0;
+
+  if (str) n = strlen(str);
   if (n == 0)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    error->all(file,line,"Expected integer parameter instead of "
+               "NULL or empty string in input script or data file");
 
   for (int i = 0; i < n; i++) {
     if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    char msg[256];
+    snprintf(msg,256,"Expected integer parameter instead of "
+                    "'%s' in input script or data file",str);
+    error->all(file,line,msg);
   }
 
   return ATOBIGINT(str);
@@ -1011,18 +1014,19 @@ bigint Force::bnumeric(const char *file, int line, char *str)
 
 tagint Force::tnumeric(const char *file, int line, char *str)
 {
-  if (!str)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
-  int n = strlen(str);
+  int n = 0;
+
+  if (str) n = strlen(str);
   if (n == 0)
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    error->all(file,line,"Expected integer parameter instead of "
+               "NULL or empty string in input script or data file");
 
   for (int i = 0; i < n; i++) {
     if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
-    error->all(file,line,
-               "Expected integer parameter in input script or data file");
+    char msg[256];
+    snprintf(msg,256,"Expected integer parameter instead of "
+                    "'%s' in input script or data file",str);
+    error->all(file,line,msg);
   }
 
   return ATOTAGINT(str);

From caba050f2905ca5d2c4ee5f52ab0c1247c80027b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Dec 2018 02:03:27 -0500
Subject: [PATCH 107/405] update list of items to check for contributing code
 to current status

---
 doc/src/Modify_contribute.txt | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/doc/src/Modify_contribute.txt b/doc/src/Modify_contribute.txt
index 61b1405106..31d459de1a 100644
--- a/doc/src/Modify_contribute.txt
+++ b/doc/src/Modify_contribute.txt
@@ -108,9 +108,13 @@ your contribution(s) to be added to main LAMMPS code or one of its
 standard packages, it needs to be written in a style compatible with
 other LAMMPS source files. This means: 2-character indentation per
 level, [no tabs], no lines over 80 characters. I/O is done via
-the C-style stdio library, class header files should not import any
-system headers outside <stdio.h>, STL containers should be avoided
-in headers, and forward declarations used where possible or needed.
+the C-style stdio library (mixing of stdio and iostreams is generally
+discouraged), class header files should not import any system headers
+outside of <cstdio>, STL containers should be avoided in headers,
+system header from the C library should use the C++-style names
+(<cstdlib>, <cstdio>, or <cstring>) instead of the C-style names
+<stdlib.h>, <stdio.h>, or <string.h>), and forward declarations
+used where possible or needed to avoid including headers.
 All added code should be placed into the LAMMPS_NS namespace or a
 sub-namespace; global or static variables should be avoided, as they
 conflict with the modular nature of LAMMPS and the C++ class structure.

From ba3ee71edfd89637cfeca66b05434145398c4fbf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Dec 2018 02:09:31 -0500
Subject: [PATCH 108/405] update the github workflow checklist with a missing
 requirement

---
 doc/github-development-workflow.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md
index a34c3389df..2a5e34bb63 100644
--- a/doc/github-development-workflow.md
+++ b/doc/github-development-workflow.md
@@ -139,6 +139,7 @@ Here are some items to check:
   Forward declarations should be used instead when possible.
   * iostreams should be avoided. LAMMPS uses stdio from the C-library.
   * use of STL in headers and class definitions should be avoided.
+  * there must not be any "using namespace XXX;" statements in headers.
   * static class members should be avoided at all cost.
   * anything storing atom IDs should be using `tagint` and not `int`.
   This can be flagged by the compiler only for pointers and only when

From 5fb8f23cb4e8b8149707619ae01b3295cfad937f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Dec 2018 02:24:16 -0500
Subject: [PATCH 109/405] update false positives list for recent manual changes

---
 doc/utils/sphinx-config/false_positives.txt | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 92eebaa7ff..40622ed91d 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -436,6 +436,9 @@ CSiC
 csld
 cslib
 CSlib
+cstdio
+cstdlib
+cstring
 cstyle
 csvr
 Ctypes
@@ -1135,6 +1138,7 @@ inv
 invariants
 inversed
 ionocovalent
+iostreams
 iparam
 ipi
 ipp
@@ -2500,7 +2504,9 @@ Startstep
 statcoul
 statcoulombs
 statvolt
+stdlib
 stdin
+stdio
 steelblue
 Stegailov
 Steinbach

From 685ed827d7daa371fd86033dbfdd30f41c80424b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Dec 2018 06:46:19 -0500
Subject: [PATCH 110/405] small formatting changes

---
 doc/github-development-workflow.md | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md
index 2a5e34bb63..e4cd7cbbdb 100644
--- a/doc/github-development-workflow.md
+++ b/doc/github-development-workflow.md
@@ -6,7 +6,7 @@ choices the LAMMPS developers have agreed on. Git and GitHub provide the
 tools, but do not set policies, so it is up to the developers to come to
 an agreement as to how to define and interpret policies. This document
 is likely to change as our experiences and needs change and we try to
-adapt accordingly. Last change 2018-11-15.
+adapt accordingly. Last change 2018-12-19.
 
 ## Table of Contents
 
@@ -129,17 +129,17 @@ Here are some items to check:
     * stdlib.h -> cstdlib
     * string.h -> cstring
     * time.h -> ctime
-  Do not replace (as they are C++-11): `inttypes.h` and `stdint.h`.
+    * Do NOT replace (as they are C++-11): `inttypes.h` and `stdint.h`.
   * Code should follow the C++-98 standard. C++-11 is only accepted
   in individual special purpose packages
-  * indentation is two spaces per level
-  * there should be no tabs and no trailing whitespace
+  * indentation is 2 spaces per level
+  * there should be NO tabs and no trailing whitespace
   * header files, especially of new styles, should not include any
   other headers, except the header with the base class or cstdio.
   Forward declarations should be used instead when possible.
   * iostreams should be avoided. LAMMPS uses stdio from the C-library.
   * use of STL in headers and class definitions should be avoided.
-  * there must not be any "using namespace XXX;" statements in headers.
+  * there MUST NOT be any "using namespace XXX;" statements in headers.
   * static class members should be avoided at all cost.
   * anything storing atom IDs should be using `tagint` and not `int`.
   This can be flagged by the compiler only for pointers and only when

From 8cc4354894d7509c2198adb8e46fddac9e326722 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 19 Dec 2018 17:11:54 -0700
Subject: [PATCH 111/405] Optimize Kokkos SNAP energy calculation

---
 src/KOKKOS/pair_snap_kokkos.h      |  2 ++
 src/KOKKOS/pair_snap_kokkos_impl.h | 33 ++++++++++++++++++----------
 src/KOKKOS/sna_kokkos_impl.h       | 35 ++++++++++++++++++++----------
 3 files changed, 47 insertions(+), 23 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index b2019879ed..1727eeace6 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -132,8 +132,10 @@ inline double dist2(double* x,double* y);
   int need_dup;
   Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
   Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
+  Kokkos::Experimental::ScatterView<E_FLOAT*   , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
   Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
   Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
+  Kokkos::Experimental::ScatterView<E_FLOAT*   , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
 
   friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index c452042cfe..7c8ec41d3b 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -174,9 +174,11 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   if (need_dup) {
     dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
     dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
   } else {
     ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
     ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
   }
 
   /*
@@ -258,6 +260,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
 
   if (eflag_atom) {
+    if (need_dup)
+      Kokkos::Experimental::contribute(d_eatom, dup_eatom);
     k_eatom.template modify<DeviceType>();
     k_eatom.template sync<LMPHostType>();
   }
@@ -275,8 +279,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // free duplicated memory
   if (need_dup) {
-    dup_f            = decltype(dup_f)();
-    dup_vatom        = decltype(dup_vatom)();
+    dup_f     = decltype(dup_f)();
+    dup_vatom = decltype(dup_vatom)();
+    dup_eatom = decltype(dup_eatom)();
   }
 }
 
@@ -453,6 +458,11 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
   //t4 += timer.seconds(); timer.reset();
   team.team_barrier();
 
+  if (quadraticflag) {
+    my_sna.compute_bi(team);
+    my_sna.copy_bi2bvec(team);
+  }
+
   // for neighbors of I within cutoff:
   // compute dUi/drj and dBi/drj
   // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
@@ -472,10 +482,6 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
     my_sna.compute_dbidrj(team);
     //t7 += timer2.seconds(); timer2.reset();
     my_sna.copy_dbi2dbvec(team);
-    if (quadraticflag) {
-      my_sna.compute_bi(team);
-      my_sna.copy_bi2bvec(team);
-    }
 
     Kokkos::single(Kokkos::PerThread(team), [&] (){
     F_FLOAT fij[3];
@@ -536,10 +542,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
     a_f(j,1) -= fij[1];
     a_f(j,2) -= fij[2];
 
-    // tally per-atom virial contribution
+    // tally global and per-atom virial contribution
 
     if (EVFLAG) {
-      if (vflag) {
+      if (vflag_either) {
         v_tally_xyz<NEIGHFLAG>(ev,i,j,
           fij[0],fij[1],fij[2],
           -my_sna.rij(jj,0),-my_sna.rij(jj,1),
@@ -554,7 +560,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
   // tally energy contribution
 
   if (EVFLAG) {
-    if (eflag) {
+    if (eflag_either) {
 
       if (!quadraticflag) {
         my_sna.compute_bi(team);
@@ -566,7 +572,6 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
       // coeff[k] = alpha_ii or
       // coeff[k] = alpha_ij = alpha_ji, j != i
 
-      if (team.team_rank() == 0)
       Kokkos::single(Kokkos::PerThread(team), [&] () {
 
       // evdwl = energy of atom I, sum over coeffs_k * Bi_k
@@ -592,7 +597,13 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
 //        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
         if (eflag_either) {
           if (eflag_global) ev.evdwl += evdwl;
-          if (eflag_atom) d_eatom[i] += evdwl;
+          if (eflag_atom) {
+            // The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
+            
+            auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
+            auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
+            a_eatom[i] += evdwl;
+          }
         }
       });
     }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 25561fef5d..c6485f3203 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -327,29 +327,40 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
   clock_gettime(CLOCK_REALTIME, &starttime);
 #endif
 
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxj_full_max),
       [&] (const int& idx) {
-    const int j1 = idxj(idx).j1;
-    const int j2 = idxj(idx).j2;
-    const int j =  idxj(idx).j;
-    double b_j1_j2_j = 0.0;
+    const int j1 = idxj_full(idx).j1;
+    const int j2 = idxj_full(idx).j2;
+    const int j =  idxj_full(idx).j;
 
-    for(int mb = 0; 2*mb < j; mb++)
-      for(int ma = 0; ma <= j; ma++) {
-        b_j1_j2_j +=
+    const int bound = (j+2)/2;
+    double b_j1_j2_j = 0.0;
+    double b_j1_j2_j_temp = 0.0;
+    Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,(j+1)*bound),
+        [&] (const int mbma, double& sum) {
+        //for(int mb = 0; 2*mb <= j; mb++)
+          //for(int ma = 0; ma <= j; ma++) {
+        const int ma = mbma%(j+1);
+        const int mb = mbma/(j+1);
+        if (2*mb == j) return;
+        sum +=
           uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
           uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
-      } // end loop over ma, mb
+      },b_j1_j2_j_temp); // end loop over ma, mb
+      b_j1_j2_j += b_j1_j2_j_temp;
 
     // For j even, special treatment for middle column
 
     if (j%2 == 0) {
       const int mb = j/2;
-      for(int ma = 0; ma < mb; ma++) {
-        b_j1_j2_j +=
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, mb),
+          [&] (const int ma, double& sum) {
+      //for(int ma = 0; ma < mb; ma++) {
+        sum +=
           uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
           uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
-      }
+      },b_j1_j2_j_temp); // end loop over ma
+      b_j1_j2_j += b_j1_j2_j_temp;
 
       const int ma = mb;
       b_j1_j2_j +=

From 6ebef96c23983fbed54c2ba7ab078e17a0a117a9 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 20 Dec 2018 08:58:32 -0700
Subject: [PATCH 112/405] Gentoo is not pre-built

---
 doc/src/Install_linux.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Install_linux.txt b/doc/src/Install_linux.txt
index f1da9de66e..4e965a156e 100644
--- a/doc/src/Install_linux.txt
+++ b/doc/src/Install_linux.txt
@@ -15,7 +15,7 @@ Binaries are available for different versions of Linux:
 "Pre-built Fedora Linux executables"_#fedora
 "Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel
 "Pre-built OpenSuse Linux executables"_#opensuse
-"Pre-built Gentoo Linux executable"_#gentoo :all(b)
+"Gentoo Linux executable"_#gentoo :all(b)
 
 :line
 
@@ -150,7 +150,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.
 
 :line
 
-Pre-built Gentoo Linux executable :h4,link(gentoo)
+Gentoo Linux executable :h4,link(gentoo)
 
 LAMMPS is part of Gentoo's main package tree and can be installed by
 typing:

From e2d871ac23ca903e381a36183c6962b5e6b20406 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 20 Dec 2018 09:01:44 -0700
Subject: [PATCH 113/405] update Fedora rpm docu

---
 doc/src/Install_linux.txt | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/src/Install_linux.txt b/doc/src/Install_linux.txt
index 4e965a156e..ec063e7a95 100644
--- a/doc/src/Install_linux.txt
+++ b/doc/src/Install_linux.txt
@@ -87,11 +87,11 @@ linking to the C library interface (lammps-devel, lammps-mpich-devel,
 lammps-openmpi-devel), the header for compiling programs using
 the C library interface (lammps-headers), and the LAMMPS python
 module for Python 3. All packages can be installed at the same
-time and the name of the LAMMPS executable is {lmp} in all 3 cases.
-By default, {lmp} will refer to the serial executable, unless
-one of the MPI environment modules is loaded
+time and the name of the LAMMPS executable is {lmp} and {lmp_openmpi}
+or {lmp_mpich} respectively.  By default, {lmp} will refer to the
+serial executable, unless one of the MPI environment modules is loaded
 ("module load mpi/mpich-x86_64" or "module load mpi/openmpi-x86_64").
-Then the corresponding parallel LAMMPS executable is used.
+Then the corresponding parallel LAMMPS executable can be used.
 The same mechanism applies when loading the LAMMPS python module.
 
 To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do:

From f8a5a78c2c66e43dc62432e810cdec0205c2ad7a Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 20 Dec 2018 09:17:34 -0700
Subject: [PATCH 114/405] doc: add CMAKE_VERBOSE_MAKEFILE and
 CXX_COMPILER_LAUNCHER

---
 cmake/README.md | 21 +++++++++++++++++++--
 1 file changed, 19 insertions(+), 2 deletions(-)

diff --git a/cmake/README.md b/cmake/README.md
index ae9ea8d1f7..ce3b4502af 100644
--- a/cmake/README.md
+++ b/cmake/README.md
@@ -24,7 +24,7 @@ tasks, act as a reference and provide examples of typical use cases.
       * [Build directory vs. Source Directory](#build-directory-vs-source-directory)
    * [Defining and using presets](#defining-and-using-presets)
    * [Reference](#reference)
-      * [Common CMAKE Configuration Options](#common-cmake-configuration-options)
+      * [Common CMake Configuration Options](#common-cmake-configuration-options)
       * [LAMMPS Configuration Options](#lammps-configuration-options)
       * [Parallelization and Accelerator Packages](#parallelization-and-accelerator-packages)
       * [Default Packages](#default-packages)
@@ -179,7 +179,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
 
 # Reference
 
-## Common CMAKE Configuration Options
+## Common CMake Configuration Options
 
 
 <table>
@@ -208,6 +208,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code><CMAKE_VERBOSE_MAKEFILE/code></td>
+  <td>Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 </tbody>
 </table>
 
@@ -1729,6 +1739,13 @@ cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`,
   value of `FC` environment variable at first `cmake` run
   </td>
 </tr>
+<tr>
+  <td><code>CXX_COMPILER_LAUNCHER</code></td>
+  <td>CMake will run this tool and pass the compiler and its arguments to the tool. Some example tools are distcc and ccache.</td>
+  <td>
+  (empty)
+  </td>
+</tr>
 </tbody>
 </table>
 

From cc1c93a3d9ddaa65a6784199a1f85185ce13ea33 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Dec 2018 00:24:58 -0500
Subject: [PATCH 115/405] correct broken formatting and add explicit links to
 ParmEd and InterMol, a few tweaks

---
 doc/src/Intro_nonfeatures.txt | 37 ++++++++++++++++++++---------------
 1 file changed, 21 insertions(+), 16 deletions(-)

diff --git a/doc/src/Intro_nonfeatures.txt b/doc/src/Intro_nonfeatures.txt
index 5d4b556e7c..079d25ed54 100644
--- a/doc/src/Intro_nonfeatures.txt
+++ b/doc/src/Intro_nonfeatures.txt
@@ -16,7 +16,7 @@ functionality for setting up simulations and analyzing their output.
 Specifically, LAMMPS was not conceived and designed for:
 
 being run thru a GUI
-build molecular systems, or building molecular topologies
+building molecular systems, or building molecular topologies
 assign force-field coefficients automagically
 perform sophisticated analysis of your MD simulation
 visualize your MD simulation interactively
@@ -24,18 +24,18 @@ plot your output data :ul
 
 Although over the years these limitations have been somewhat
 reduced through features added to LAMMPS or external tools
-that either interface with LAMMPS or extend LAMMPS.
+that either closely interface with LAMMPS or extend LAMMPS.
 
 Here are suggestions on how to perform these tasks:
 
-GUI: LAMMPS can be built as a library and a Python wrapper that wraps
+[GUI:] LAMMPS can be built as a library and a Python wrapper that wraps
 the library interface is provided.  Thus, GUI interfaces can be
 written in Python (or C or C++ if desired) that run LAMMPS and
 visualize or plot its output.  Examples of this are provided in the
 python directory and described on the "Python"_Python_head.html doc
-page.  Also, there are several external wrappers or GUI front ends.:ulb,l
+page.  Also, there are several external wrappers or GUI front ends. :ulb,l
 
-Builder: Several pre-processing tools are packaged with LAMMPS.  Some
+[Builder:] Several pre-processing tools are packaged with LAMMPS.  Some
 of them convert input files in formats produced by other MD codes such
 as CHARMM, AMBER, or Insight into LAMMPS input formats.  Some of them
 are simple programs that will build simple molecular systems, such as
@@ -45,15 +45,20 @@ the "Tools"_Tools.html doc page for details on tools packaged with
 LAMMPS.  The "Pre/post processing
 page"_http:/lammps.sandia.gov/prepost.html of the LAMMPS website
 describes a variety of 3rd party tools for this task.  Furthermore,
-some LAMMPS internal commands to reconstruct topology, as well as
-the option to insert molecule templates instead of atoms.:l
+some LAMMPS internal commands allow to reconstruct, or selectively add
+topology information, as well as provide the option to insert molecule
+templates instead of atoms for building bulk molecular systems. :l
 
-Force-field assignment: The conversion tools described in the previous
+[Force-field assignment:] The conversion tools described in the previous
 bullet for CHARMM, AMBER, and Insight will also assign force field
 coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
-or BIOVIA (formerly Accelrys) force field files. :l
+or BIOVIA (formerly Accelrys) force field files. The tools
+"ParmEd"_https://parmed.github.io/ParmEd/html/index.html and
+"InterMol"_https://github.com/shirtsgroup/InterMol are particularly
+powerful and flexible in converting force field and topology data
+between various MD simulation programs.  :l
 
-Simulation analysis: If you want to perform analysis on-the-fly as
+[Simulation analysis:] If you want to perform analysis on-the-fly as
 your simulation runs, see the "compute"_compute.html and
 "fix"_fix.html doc pages, which list commands that can be used in a
 LAMMPS input script.  Also see the "Modify"_Modify.html doc page for
@@ -71,22 +76,22 @@ tools/python directory can extract and massage data in dump files to
 make it easier to import into other programs.  See the
 "Tools"_Tools.html doc page for details on these various options. :l
 
-Visualization: LAMMPS can produce JPG or PNG snapshot images
+[Visualization:] LAMMPS can produce NETPBM, JPG or PNG snapshot images
 on-the-fly via its "dump image"_dump_image.html command and pass
-them to an external program FFmpeg to generate movies from them.  For
-high-quality, interactive visualization there are many excellent and
-free tools available.  See the "Other Codes
+them to an external program, "FFmpeg"_https://www.ffmpeg.org to generate
+movies from them.  For high-quality, interactive visualization there are
+many excellent and free tools available.  See the "Other Codes
 page"_http://lammps.sandia.gov/viz.html page of the LAMMPS website for
 visualization packages that can use LAMMPS output data. :l
 
-Plotting: See the next bullet about Pizza.py as well as the
+[Plotting:] See the next bullet about Pizza.py as well as the
 "Python"_Python_head.html doc page for examples of plotting LAMMPS
 output.  Scripts provided with the {python} tool in the tools
 directory will extract and massage data in log and dump files to make
 it easier to analyze and plot.  See the "Tools"_Tools.html doc page
 for more discussion of the various tools. :l
 
-Pizza.py: Our group has also written a separate toolkit called
+[Pizza.py:] Our group has also written a separate toolkit called
 "Pizza.py"_http://pizza.sandia.gov which can do certain kinds of
 setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS
 simulations.  It thus provides some functionality for several of the

From 2d4411130ff12b6247fbe99d90e4c54822d503bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Dec 2018 01:01:07 -0500
Subject: [PATCH 116/405] ensure that binsize is initialized in all cases

---
 src/atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 72bdc8a0e7..315097261b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1886,7 +1886,7 @@ void Atom::setup_sort_bins()
   // check if neighbor cutoff = 0.0
   // and in that case, disable sorting
 
-  double binsize;
+  double binsize = 0.0;
   if (userbinsize > 0.0) binsize = userbinsize;
   else if (neighbor->cutneighmax > 0.0) binsize = 0.5 * neighbor->cutneighmax;
 

From b19ee27f86e280b449f78133449e650aa98e7f1b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Dec 2018 01:01:33 -0500
Subject: [PATCH 117/405] initialize two more struct Tree members to appease
 coverity scan

---
 src/variable.h | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/src/variable.h b/src/variable.h
index 9a6aa4c0b4..f0f3b2e6b6 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -88,17 +88,15 @@ class Variable : protected Pointers {
     int nvector;           // length of array for vector-style variable
     int nstride;           // stride between atoms if array is a 2d array
     int selfalloc;         // 1 if array is allocated here, else 0
-    int ivalue1,ivalue2;   // extra values for needed for gmask,rmask,grmask
+    int ivalue1,ivalue2;   // extra values needed for gmask,rmask,grmask
     int nextra;            // # of additional args beyond first 2
     Tree *first,*second;   // ptrs further down tree for first 2 args
     Tree **extra;          // ptrs further down tree for nextra args
 
     Tree() :
       array(NULL), iarray(NULL), barray(NULL),
-      selfalloc(0), nextra(0),
-      first(NULL), second(NULL), extra(NULL)
-    {
-    }
+      selfalloc(0), ivalue1(0), ivalue2(0), nextra(0),
+      first(NULL), second(NULL), extra(NULL) {}
   };
 
   int compute_python(int);

From 99ace5b435b36201fe2034cf2e8b3ddba9097a63 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 28 Dec 2018 11:21:13 +0100
Subject: [PATCH 118/405] "mixing rule" for  lambda in init_one() method

The values of the lambda[i][j] were equal to zero and different from lambda[i][i] when the user was not using explicit pair_coeff commands for the i-j pairs in the input script. The "mixing rule" included in this file is the same with the one in the pair_lj_cut_coul_cut_soft.cpp and pair_lj_cut_coul_long_soft.cpp files.
---
 src/USER-FEP/pair_lj_cut_soft.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index a33445f6f8..1322565473 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -566,6 +566,9 @@ double PairLJCutSoft::init_one(int i, int j)
     epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
                                sigma[i][i],sigma[j][j]);
     sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
   }
 

From 3a7350575cd964dca1876d5574558a0dbacdde1b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Dec 2018 17:38:55 -0500
Subject: [PATCH 119/405] tweak coeff argument parsing settings for
 lj/class2/coul/long

---
 src/CLASS2/pair_lj_class2_coul_cut.cpp  | 4 +++-
 src/CLASS2/pair_lj_class2_coul_long.cpp | 3 ++-
 2 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 5cd5ad0e32..b7d39fcac0 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -216,7 +216,9 @@ void PairLJClass2CoulCut::settings(int narg, char **arg)
 
 void PairLJClass2CoulCut::coeff(int narg, char **arg)
 {
-  if (narg < 4 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 4 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index bf892bc894..fcac78337f 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -252,8 +252,9 @@ void PairLJClass2CoulLong::settings(int narg, char **arg)
 
 void PairLJClass2CoulLong::coeff(int narg, char **arg)
 {
-  if (narg < 4 || narg > 6)
+  if (narg < 4 || narg > 5)
     error->all(FLERR,"Incorrect args for pair coefficients");
+
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;

From 92e1cbe7881178e73daf4e189dee12fa6f9fbb6e Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Fri, 28 Dec 2018 17:57:13 -0700
Subject: [PATCH 120/405] cmake: find install location of FindLAMMPS.cmake

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index e950db99c5..9499095449 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1325,7 +1325,7 @@ if(BUILD_LIB)
   configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY)
   install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
   configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY)
-  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Module)
+  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Modules)
 else()
   list(APPEND LMP_SOURCES ${LIB_SOURCES})
 endif()

From 7177c541d4a5e449d7c91600e31121eb1dc8258c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 12:20:24 -0500
Subject: [PATCH 121/405] consistent source format: replace '}else{' with '}
 else {'

---
 src/KOKKOS/fix_langevin_kokkos.cpp            |  2 +-
 src/USER-FEP/pair_morse_soft.cpp              | 14 ++++----
 src/USER-LB/fix_lb_fluid.cpp                  | 32 +++++++++----------
 src/USER-LB/fix_lb_momentum.cpp               |  4 +--
 src/USER-LB/fix_lb_pc.cpp                     | 10 +++---
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp        | 16 +++++-----
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp |  8 ++---
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp |  6 ++--
 src/USER-MANIFOLD/manifold_cylinder_dent.cpp  |  4 +--
 src/USER-MANIFOLD/manifold_gaussian_bump.cpp  |  8 ++---
 src/USER-MANIFOLD/manifold_spine.cpp          |  6 ++--
 src/USER-MANIFOLD/manifold_thylakoid.cpp      |  8 ++---
 12 files changed, 59 insertions(+), 59 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 8c403d3325..7d1861afd7 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -578,7 +578,7 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
       if (v(i,0) == 0.0) fran[0] = 0.0;
       if (v(i,1) == 0.0) fran[1] = 0.0;
       if (v(i,2) == 0.0) fran[2] = 0.0;
-    }else{
+    } else {
       fdrag[0] = gamma1*v(i,0);
       fdrag[1] = gamma1*v(i,1);
       fdrag[2] = gamma1*v(i,2);
diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp
index 965d570863..f4c5a4b910 100644
--- a/src/USER-FEP/pair_morse_soft.cpp
+++ b/src/USER-FEP/pair_morse_soft.cpp
@@ -116,7 +116,7 @@ void PairMorseSoft::compute(int eflag, int vflag)
           // Force computation:
           fpair = 3.0*a*B*dexp3*s1 + 2.0*a*D*(dexp2 - dexp);
           fpair /= r;
-        }else{
+        } else {
           llf = MathSpecial::powint( l / shift_range, nlambda );
           phi = V0 + B*dexp3;
           phi *= llf;
@@ -124,7 +124,7 @@ void PairMorseSoft::compute(int eflag, int vflag)
           // Force computation:
           if (r == 0.0){
             fpair = 0.0;
-          }else{
+          } else {
             fpair = 3.0*a*B*dexp3 + 2.0*a*D*(dexp2 - dexp);
             fpair *= llf / r;
           }
@@ -234,7 +234,8 @@ void PairMorseSoft::settings(int narg, char **arg)
 
 double PairMorseSoft::init_one(int i, int j)
 {
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (setflag[i][j] == 0)
+    error->all(FLERR,"All pair coeffs are not set");
 
   morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
 
@@ -259,8 +260,7 @@ double PairMorseSoft::init_one(int i, int j)
     if (l >= shift_range){
       s1  = (l - 1.0) / (shift_range - 1.0);
       offset[i][j] = V0 + B*dexp3 * s1;
-
-    }else{
+    } else {
       llf = MathSpecial::powint( l / shift_range, nlambda );
       offset[i][j] = V0 + B*dexp3;
       offset[i][j] *= llf;
@@ -392,7 +392,7 @@ double PairMorseSoft::single(int /*i*/, int /*j*/, int itype, int jtype, double
     // Force computation:
     fforce = 3.0*a*B*dexp3*s1 + 2.0*a*D*(dexp2 - dexp);
     fforce /= r;
-  }else{
+  } else {
     llf = MathSpecial::powint( l / shift_range, nlambda );
     phi = V0 + B*dexp3;
     phi *= llf;
@@ -400,7 +400,7 @@ double PairMorseSoft::single(int /*i*/, int /*j*/, int itype, int jtype, double
     // Force computation:
     if (r == 0.0){
       fforce = 0.0;
-    }else{
+    } else {
       fforce = 3.0*a*B*dexp3 + 2.0*a*D*(dexp2 - dexp);
       fforce *= llf / r;
     }
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index fecd6f2b25..7e1ea89531 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -231,7 +231,7 @@ a z wall velocity without implementing fixed BCs in z");
     initializeLB = &FixLbFluid::initializeLB15;
     equilibriumdist = &FixLbFluid::equilibriumdist15;
     update_full = &FixLbFluid::update_full15;
-  }else{
+  } else {
     initializeLB = &FixLbFluid::initializeLB19;
     equilibriumdist = &FixLbFluid::equilibriumdist19;
     update_full = &FixLbFluid::update_full19;
@@ -379,7 +379,7 @@ a z wall velocity without implementing fixed BCs in z");
     char str[128];
     if(setdx == 1){
       sprintf(str,"Using a lattice-Boltzmann grid of %i by %i by %i total grid points.  To change, use the dx keyword",Nbx,Nby,Nbz);
-    }else{
+    } else {
       sprintf(str,"Using a lattice-Boltzmann grid of %i by %i by %i total grid points.",Nbx,Nby,Nbz);
     }
     error->message(FLERR,str);
@@ -544,7 +544,7 @@ FixLbFluid::~FixLbFluid()
 
   if(setGamma == 1){
     delete [] Gamma;
-  }else{
+  } else {
     delete [] NodeArea;
   }
 }
@@ -841,7 +841,7 @@ void FixLbFluid::calc_fluidforce(void)
     if(mask[i] & groupbit){
       if(trilinear_stencil==1) {
         trilinear_interpolation(i);
-      }else{
+      } else {
         peskin_interpolation(i);
       }
 
@@ -1219,7 +1219,7 @@ require more frequent neighborlist rebuilds");
     massone = massone/dm_lb;
 
     gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone);
-  }else{
+  } else {
     gammavalue = Gamma[type[i]];
   }
 
@@ -1350,7 +1350,7 @@ void FixLbFluid::rescale(void)
     for(int i=0; i<= atom->ntypes; i++){
       NodeArea[i] = NodeArea[i]/dx_lb/dx_lb;
     }
-  }else{
+  } else {
     for(int i=0; i<= atom->ntypes; i++){
       Gamma[i] = Gamma[i]*dt_lb/dm_lb;
     }
@@ -1388,7 +1388,7 @@ satisfy the Courant condition.\n");
     noisefactor = 1.0;
     if(a_0 <= 0.333333333333333){
       K_0 = 5.17*(0.333333333333333 - a_0);
-    }else{
+    } else {
       K_0 = 2.57*(a_0 - 0.333333333333333);
     }
      dtoverdtcollision = dt_lb*6.0*viscosity/densityinit_real/dx_lb/dx_lb;
@@ -1821,7 +1821,7 @@ void FixLbFluid::initialize_feq(void)
   // If using the standary LB integrator, do not need to send feqn.
   if(typeLB == 1){
     numrequests = 4;
-  }else{
+  } else {
     numrequests = 8;
   }
 
@@ -1888,7 +1888,7 @@ void FixLbFluid::initialize_feq(void)
               feqoldn[i][j][k][p] = feqn[i][j][k][p];
             }
     }
-  }else{
+  } else {
     step = 1;
 
     read_restartfile();
@@ -2576,7 +2576,7 @@ void FixLbFluid::streamout(void)
             }
           }
         }
-      }else{
+      } else {
         for(i=1; i<subNbx-1; i++){
           for(j=1; j<subNby-1; j++){
             for(k=1; k<subNbz-1; k++){
@@ -2604,10 +2604,10 @@ void FixLbFluid::streamout(void)
     if(domain->periodicity[2]==0){
       if(comm->myloc[2]==comm->procgrid[2]-1){
         kstart=comm->myloc[2]*(subNbz-3);
-      }else{
+      } else {
         kstart=comm->myloc[2]*(subNbz-2);
       }
-    }else{
+    } else {
       kstart=comm->myloc[2]*(subNbz-2);
     }
     iend=istart+subNbx-2;
@@ -2659,7 +2659,7 @@ void FixLbFluid::update_full15(void)
    //--------------------------------------------------------------------------
    if(typeLB == 1){
      numrequests = 4;
-   }else{
+   } else {
      numrequests = 8;
    }
 
@@ -2777,7 +2777,7 @@ void FixLbFluid::update_full15(void)
              }
            }
          }
-       }else{
+       } else {
          update_periodic(1,subNbx-1,1,subNby-1,1,2);
        }
        if(comm->myloc[2]==comm->procgrid[2]-1){
@@ -3019,7 +3019,7 @@ void FixLbFluid::update_full19(void)
   //--------------------------------------------------------------------------
   if(typeLB == 1){
     numrequests = 4;
-  }else{
+  } else {
     numrequests = 8;
   }
 
@@ -3135,7 +3135,7 @@ void FixLbFluid::update_full19(void)
             }
           }
         }
-      }else{
+      } else {
         update_periodic(1,subNbx-1,1,subNby-1,1,2);
       }
       if(comm->myloc[2]==comm->procgrid[2]-1){
diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp
index 490b95ef71..df17561380 100644
--- a/src/USER-LB/fix_lb_momentum.cpp
+++ b/src/USER-LB/fix_lb_momentum.cpp
@@ -201,7 +201,7 @@ void FixLbMomentum::end_of_step()
                             ucmx*u_lb[i][j][k][1]*ucmz-ucmx*ucmy*u_lb[i][j][k][2]+
                             ucmx*ucmy*ucmz);
             etacov[14]=0.0;
-          }else{
+          } else {
             etacov[0] = 0.0;
             etacov[1] = rho*ucmx;
             etacov[2] = rho*ucmy;
@@ -263,7 +263,7 @@ void FixLbMomentum::end_of_step()
                                       ucmx*u_old[1]*ucmz-ucmx*ucmy*u_old[2]+
                                       ucmx*ucmy*ucmz);
               etacov[14]=0.0;
-            }else{
+            } else {
               etacov[0] = 0.0;
               etacov[1] = density_old*ucmx;
               etacov[2] = density_old*ucmy;
diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp
index c5c12d6c11..89c0bf59a7 100644
--- a/src/USER-LB/fix_lb_pc.cpp
+++ b/src/USER-LB/fix_lb_pc.cpp
@@ -164,7 +164,7 @@ void FixLbPC::initial_integrate(int /*vflag*/) {
           v[i][0] += f[i][0]*dtfm;
           v[i][1] += f[i][1]*dtfm;
           v[i][2] += f[i][2]*dtfm;
-        }else{
+        } else {
           v[i][0] = (v[i][0]-up[i][0]-f[i][0]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma +
             f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0];
           v[i][1] = (v[i][1]-up[i][1]-f[i][1]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma +
@@ -195,7 +195,7 @@ void FixLbPC::initial_integrate(int /*vflag*/) {
           v[i][0] += f[i][0]*dtfm;
           v[i][1] += f[i][1]*dtfm;
           v[i][2] += f[i][2]*dtfm;
-        }else{
+        } else {
           v[i][0] = (v[i][0]-up[i][0]-f[i][0]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma +
             f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0];
           v[i][1] = (v[i][1]-up[i][1]-f[i][1]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma +
@@ -234,7 +234,7 @@ void FixLbPC::final_integrate()
           v[i][0] += 0.5*(f[i][0] - force_old[i][0])*dtfm;
           v[i][1] += 0.5*(f[i][1] - force_old[i][1])*dtfm;
           v[i][2] += 0.5*(f[i][2] - force_old[i][2])*dtfm;
-        }else{
+        } else {
           v[i][0] += DMDcoeff*((f[i][0] - force_old[i][0])*force->ftm2v/Gamma_MD[type[i]] + up[i][0] - up_old[i][0])/dtv;
           v[i][1] += DMDcoeff*((f[i][1] - force_old[i][1])*force->ftm2v/Gamma_MD[type[i]] + up[i][1] - up_old[i][1])/dtv;
           v[i][2] += DMDcoeff*((f[i][2] - force_old[i][2])*force->ftm2v/Gamma_MD[type[i]] + up[i][2] - up_old[i][2])/dtv;
@@ -255,7 +255,7 @@ void FixLbPC::final_integrate()
           v[i][0] += 0.5*(f[i][0] - force_old[i][0])*dtfm;
           v[i][1] += 0.5*(f[i][1] - force_old[i][1])*dtfm;
           v[i][2] += 0.5*(f[i][2] - force_old[i][2])*dtfm;
-        }else{
+        } else {
           v[i][0] += DMDcoeff*((f[i][0] - force_old[i][0])*force->ftm2v/Gamma_MD[type[i]] + up[i][0] - up_old[i][0])/dtv;
           v[i][1] += DMDcoeff*((f[i][1] - force_old[i][1])*force->ftm2v/Gamma_MD[type[i]] + up[i][1] - up_old[i][1])/dtv;
           v[i][2] += DMDcoeff*((f[i][2] - force_old[i][2])*force->ftm2v/Gamma_MD[type[i]] + up[i][2] - up_old[i][2])/dtv;
@@ -438,7 +438,7 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
             }
           }
         }
-      }else{
+      } else {
         FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1);
         FfP[1] = (1.-dx1)*(1.-dy1)*dz1;
         FfP[2] = (1.-dx1)*dy1*(1.-dz1);
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index 2601539727..0b3d75b984 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -387,7 +387,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
        if((mask[j] & groupbit) && (mask[j] & groupbit_lb_fluid) && (mask[j] & group->bitmask[igroupinner]))
          error->one(FLERR,"the inner nodes specified in lb/rigid/pc/sphere should not be included in the lb/fluid fix");
      }
-   }else{
+   } else {
      for(int j=0; j<nlocal; j++){
        if((mask[j] & groupbit) && !(mask[j] & groupbit_lb_fluid))
          error->one(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid");
@@ -536,7 +536,7 @@ void FixLbRigidPCSphere::init()
       if(!(mask[i] & group->bitmask[igroupinner])){
         sum[ibody][4] += massone;
       }
-    }else{
+    } else {
       sum[ibody][4] += massone;
     }
   }
@@ -581,7 +581,7 @@ void FixLbRigidPCSphere::init()
         sum[ibody][0] += dx*dx + dy*dy + dz*dz;
         sum[ibody][1] += Gamma[type[i]];
       }
-    }else{
+    } else {
       ibody = body[i];
 
       xbox = (image[i] & IMGMASK) - IMGMAX;
@@ -619,7 +619,7 @@ void FixLbRigidPCSphere::init()
         if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
           error->one(FLERR,"All atoms in a rigid body must have the same gamma value");
       }
-    }else{
+    } else {
       ibody = body[i];
 
         if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
@@ -798,7 +798,7 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
         sum[ibody][1] += up[i][1]*massone;
         sum[ibody][2] += up[i][2]*massone;
       }
-    }else{
+    } else {
       sum[ibody][0] += up[i][0]*massone;
       sum[ibody][1] += up[i][1]*massone;
       sum[ibody][2] += up[i][2]*massone;
@@ -841,7 +841,7 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
         sum[ibody][4] += -Gamma_MD[ibody]*(v[i][1]-up[i][1]);
         sum[ibody][5] += -Gamma_MD[ibody]*(v[i][2]-up[i][2]);
       }
-    }else{
+    } else {
       sum[ibody][0] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
                                         dz * ((up[i][1]-vcm[ibody][1])));
       sum[ibody][1] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
@@ -1054,7 +1054,7 @@ void FixLbRigidPCSphere::final_integrate()
         sum[ibody][5] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
                                           dy * ((up[i][0]-vcm[ibody][0])));
       }
-    }else{
+    } else {
       sum[ibody][0] += up[i][0]*massone;
       sum[ibody][1] += up[i][1]*massone;
       sum[ibody][2] += up[i][2]*massone;
@@ -1659,7 +1659,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
             }
           }
         }
-      }else{
+      } else {
         FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1);
         FfP[1] = (1.-dx1)*(1.-dy1)*dz1;
         FfP[2] = (1.-dx1)*dy1*(1.-dz1);
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 3c6c70f6df..379cff1b5d 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -129,7 +129,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
       len = strlen(arg[i+6]) - 1; // -1 because -2 for v_, +1 for \0.
       is_var[i] = 1;
       offset = 2;
-    }else{
+    } else {
       force->numeric(FLERR,arg[i+6]); // Check if legal number.
       len = strlen( arg[i+6] ) + 1; // +1 for \0.
       is_var[i] = 0;
@@ -163,7 +163,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
-    }else{
+    } else {
       argi += 1;
     }
   }
@@ -247,7 +247,7 @@ int FixNVEManifoldRattle::was_var( const char *str )
 {
   if( strlen(str) > 2 ){
     return (str[0] == 'v') && (str[1] == '_');
-  }else{
+  } else {
     return 0;
   }
 }
@@ -295,7 +295,7 @@ void FixNVEManifoldRattle::update_var_params()
         double new_val = input->variable->compute_equal(tvars[i]);
 
         ptr_params[i] = new_val;
-      }else{
+      } else {
         error->all(FLERR,
                    "Variable for fix nve/manifold/rattle is invalid style");
       }
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 2a204d2048..873360094d 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -125,7 +125,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
-    }else{
+    } else {
       argi += 1;
     }
   }
@@ -281,7 +281,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
 
   if( eta_mass[0] > 0.0 ){
     eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];
-  }else{
+  } else {
     eta_dotdot[0] = 0;
   }
 
@@ -314,7 +314,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
 
   if( eta_mass[0] > 0.0 ){
     eta_dotdot[0] = (kecurrent - ke_target) / eta_mass[0];
-  }else{
+  } else {
     eta_dotdot[0] = 0.0;
   }
 
diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
index 4df4c833d3..d779b96c90 100644
--- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
+++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
@@ -21,7 +21,7 @@ double manifold_cylinder_dent::g( const double *x )
     double k = MathConst::MY_2PI / l;
     double c = R - 0.5*a*( 1.0 + cos(k*x[2]) );
     return c*c - r2;
-  }else{
+  } else {
     return R*R - r2;
   }
 }
@@ -36,7 +36,7 @@ void manifold_cylinder_dent::n( const double *x, double *n )
     n[0] = -2*x[0];
     n[1] = -2*x[1];
     n[2] = c*a*k*sin(k*x[2]);
-  }else{
+  } else {
     n[0] = -2*x[0];
     n[1] = -2*x[1];
     n[2] = 0.0;
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index b95162740b..c5b8948488 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -163,7 +163,7 @@ double manifold_gaussian_bump::g( const double *x )
     double rr = sqrt( x2 );
     double z_taper_func = lut_get_z( rr );
     return x[2] - z_taper_func;
-  }else{
+  } else {
     return x[2];
   }
 }
@@ -193,7 +193,7 @@ void   manifold_gaussian_bump::n( const double *x, double *nn )
     nn[0] = der_part * x[0];
     nn[1] = der_part * x[1];
 
-  }else{
+  } else {
     nn[0] = nn[1] = 0.0;
   }
 }
@@ -226,7 +226,7 @@ double manifold_gaussian_bump::g_and_n( const double *x, double *nn )
     nn[1] = der_part * x[1];
 
     return x[2] - z_taper_func;
-  }else{
+  } else {
     nn[0] = nn[1] = 0.0;
     return x[2];
   }
@@ -364,7 +364,7 @@ void manifold_gaussian_bump::test_lut()
             taper_z = gaussian_bump(xx);
     }else if( xx < rc2 ){
             taper_z = lut_get_z( xx );
-    }else{
+    } else {
             taper_z = 0.0;
     }
     fprintf( fp, "%g %g %g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z,
diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp
index 0ca4c67002..b8b108d3fc 100644
--- a/src/USER-MANIFOLD/manifold_spine.cpp
+++ b/src/USER-MANIFOLD/manifold_spine.cpp
@@ -48,7 +48,7 @@ double manifold_spine::g_and_n( const double *x, double *nn )
   if( x[2] > 0 ){
     BB = B;
     cc = c;
-  }else{
+  } else {
     BB = B2;
     cc = 1.0;
   }
@@ -97,7 +97,7 @@ void manifold_spine::n( const double *x, double *nn )
   if( x[2] > 0 ){
     BB = B;
     cc = c;
-  }else{
+  } else {
     BB = B2;
     cc = 1.0;
   }
@@ -141,7 +141,7 @@ double manifold_spine::g( const double *x )
   if( x[2] > 0 ){
     BB = B;
     cc = c;
-  }else{
+  } else {
     BB = B2;
     cc = 1.0;
   }
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp
index 93cf60ad03..ed947d4b3d 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp
@@ -87,7 +87,7 @@ double manifold_thylakoid::g( const double *x )
   double con_val = p->g(x);
   if( std::isfinite(con_val) ){
     return con_val;
-  }else{
+  } else {
     char msg[2048];
     sprintf(msg,"Error, thyla_part of type %d returned %f as constraint val!",
             p->type, con_val);
@@ -109,7 +109,7 @@ void   manifold_thylakoid::n( const double *x, double *n )
   p->n(x,n);
   if( std::isfinite(n[0]) && std::isfinite(n[1]) && std::isfinite(n[2]) ){
     return;
-  }else{
+  } else {
     char msg[2048];
     sprintf(msg,"Error, thyla_part of type %d returned (%f,%f,%f) as gradient!",
             p->type, n[0], n[1], n[2]);
@@ -532,11 +532,11 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x )
 
     if( dist2 < RR2 ){
       return true;
-    }else{
+    } else {
       // Domain was ok, but radius not.
       return false;
     }
-  }else{
+  } else {
     return true;
   }
 }

From 31427a238095cc09439c7dee96c43c1b6c646e94 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 12:32:59 -0500
Subject: [PATCH 122/405] consistent formatting: replace "if( XXX ){" with "if
 (XXX) {"

---
 src/KOKKOS/pair_reaxc_kokkos.cpp              |  2 +-
 src/USER-MANIFOLD/fix_manifoldforce.cpp       |  8 ++--
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp | 36 ++++++++--------
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp | 26 ++++++------
 src/USER-MANIFOLD/manifold_cylinder_dent.cpp  |  4 +-
 src/USER-MANIFOLD/manifold_gaussian_bump.cpp  | 20 ++++-----
 src/USER-MANIFOLD/manifold_spine.cpp          |  6 +--
 src/USER-MANIFOLD/manifold_thylakoid.cpp      | 42 +++++++++----------
 .../manifold_thylakoid_shared.cpp             |  2 +-
 src/USER-MANIFOLD/manifold_torus.cpp          |  4 +-
 src/USER-OMP/reaxc_init_md_omp.cpp            |  2 +-
 src/USER-OMP/reaxc_valence_angles_omp.cpp     |  2 +-
 src/USER-REAXC/pair_reaxc.cpp                 |  2 +-
 src/USER-REAXC/reaxc_allocate.cpp             |  2 +-
 src/USER-REAXC/reaxc_ffield.cpp               |  6 +--
 src/USER-REAXC/reaxc_init_md.cpp              |  2 +-
 src/USER-REAXC/reaxc_io_tools.cpp             |  4 +-
 src/USER-REAXC/reaxc_reset_tools.cpp          |  2 +-
 src/USER-REAXC/reaxc_valence_angles.cpp       |  2 +-
 19 files changed, 87 insertions(+), 87 deletions(-)

diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index fc4298bf6d..d4dc976c4a 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -2569,7 +2569,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
   const F_FLOAT vlpex = Delta_e - 2.0 * (int)(Delta_e/2.0);
   const F_FLOAT explp1 = exp(-gp[15] * SQR(2.0 + vlpex));
   const F_FLOAT nlp = explp1 - (int)(Delta_e / 2.0);
-  if( vlpex >= 0.0 ){
+  if (vlpex >= 0.0) {
     vlpadj = 0.0;
     dSBO2 = prod_SBO - 1.0;
   } else{
diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp
index 4e717ce556..f792dc9886 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.cpp
+++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp
@@ -53,14 +53,14 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) :
 
   // Command is given as
   // fix <name> <group> manifoldforce manifold_name manifold_args
-  if( narg < 5 ){
+  if (narg < 5) {
     error->all(FLERR,"Illegal fix manifoldforce! No manifold given");
   }
   const char *m_name = arg[3];
   ptr_m = create_manifold(m_name,lmp,narg,arg);
 
   // Construct manifold from factory:
-  if( !ptr_m ){
+  if (!ptr_m) {
     char msg[2048];
     snprintf(msg,2048,"Manifold pointer for manifold '%s' was NULL for some reason", arg[3]);
     error->all(FLERR,msg);
@@ -70,7 +70,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) :
   // After constructing the manifold, you can safely make
   // room for the parameters
   nvars = ptr_m->nparams();
-  if( narg < nvars+4 ){
+  if (narg < nvars+4) {
     char msg[2048];
     sprintf(msg,"Manifold %s needs at least %d argument(s)!",
             m_name, nvars);
@@ -78,7 +78,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) :
   }
 
   ptr_m->params = new double[nvars];
-  if( ptr_m->params == NULL ){
+  if (ptr_m->params == NULL) {
     error->all(FLERR,"Parameter pointer was NULL!");
   }
 
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 379cff1b5d..5c0215aa95 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -101,7 +101,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   max_iter  = force->numeric( FLERR, arg[4] );
 
   ptr_m = create_manifold(arg[5], lmp, narg, arg);
-  if( !ptr_m ){
+  if (!ptr_m) {
     error->all(FLERR,"Error creating manifold pointer");
   }
 
@@ -111,12 +111,12 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   tstyle = new int[nvars];
   is_var = new int[nvars];
 
-  if( !tstrs || !tvars || !tstyle || !is_var ){
+  if (!tstrs || !tvars || !tstyle || !is_var) {
     error->all(FLERR, "Error creating manifold arg arrays");
   }
 
   // Check if you have enough args:
-  if( 6 + nvars > narg ){
+  if (6 + nvars > narg) {
     char msg[2048];
     sprintf(msg, "Not enough args for manifold %s, %d expected but got %d\n",
             ptr_m->id(), nvars, narg - 6);
@@ -125,7 +125,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   // Loop over manifold args:
   for( int i = 0; i < nvars; ++i ){
     int len = 0, offset = 0;
-    if( was_var( arg[i+6] ) ){
+    if (was_var( arg[i+6] )) {
       len = strlen(arg[i+6]) - 1; // -1 because -2 for v_, +1 for \0.
       is_var[i] = 1;
       offset = 2;
@@ -151,15 +151,15 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   // Loop over rest of args:
   int argi = 6 + nvars;
   while( argi < narg ){
-    if( strcmp(arg[argi], "every") == 0 ){
+    if (strcmp(arg[argi], "every") == 0) {
       nevery = force->inumeric(FLERR,arg[argi+1]);
       next_output = update->ntimestep + nevery;
-      if( comm->me == 0 ){
+      if (comm->me == 0) {
         fprintf(screen,"Outputing every %d steps, next is %d\n",
                         nevery, next_output);
       }
       argi += 2;
-    }else if( error_on_unknown_keyword ){
+    }else if (error_on_unknown_keyword) {
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
@@ -175,7 +175,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
    ---------------------------------------------------------------------------*/
 FixNVEManifoldRattle::~FixNVEManifoldRattle()
 {
-  if( tstrs ){
+  if (tstrs) {
     for( int i = 0; i < nvars; ++i ){
       delete [] tstrs[i];
     }
@@ -204,7 +204,7 @@ void FixNVEManifoldRattle::reset_dt()
 void FixNVEManifoldRattle::print_stats( const char *header )
 {
   double n = stats.natoms;
-  if( n > 0 ){
+  if (n > 0) {
     stats.x_iters_per_atom += stats.x_iters / n;
     stats.v_iters_per_atom += stats.v_iters / n;
   }
@@ -223,7 +223,7 @@ void FixNVEManifoldRattle::print_stats( const char *header )
   stats.v_iters_per_atom = stats.v_iters = 0;
 
 
-  if( me == 0 ){
+  if (me == 0) {
     double inv_tdiff = 1.0/( static_cast<double>(ntimestep) - stats.last_out );
     stats.last_out = ntimestep;
 
@@ -245,7 +245,7 @@ void FixNVEManifoldRattle::print_stats( const char *header )
    ---------------------------------------------------------------------------*/
 int FixNVEManifoldRattle::was_var( const char *str )
 {
-  if( strlen(str) > 2 ){
+  if (strlen(str) > 2) {
     return (str[0] == 'v') && (str[1] == '_');
   } else {
     return 0;
@@ -284,13 +284,13 @@ void FixNVEManifoldRattle::update_var_params()
   double *ptr_params = ptr_m->params;
 
   for( int i = 0; i < nvars; ++i ){
-    if( is_var[i] ){
+    if (is_var[i]) {
       tvars[i] = input->variable->find(tstrs[i]);
-      if( tvars[i] < 0 ){
+      if (tvars[i] < 0) {
         error->all(FLERR,
                    "Variable name for fix nve/manifold/rattle does not exist");
       }
-      if( input->variable->equalstyle(tvars[i]) ){
+      if (input->variable->equalstyle(tvars[i])) {
         tstyle[i] = EQUAL;
         double new_val = input->variable->compute_equal(tvars[i]);
 
@@ -369,7 +369,7 @@ void FixNVEManifoldRattle::final_integrate()
 void FixNVEManifoldRattle::end_of_step()
 {
   if (nevery && (update->ntimestep == next_output)){
-    if( comm->me == 0 ){
+    if (comm->me == 0) {
       print_stats( "nve/manifold/rattle" );
       next_output += nevery;
     }
@@ -415,7 +415,7 @@ void FixNVEManifoldRattle::nve_x_rattle(int igroup, int groupbit)
     }
   }
 
-  if( nevery > 0 ){
+  if (nevery > 0) {
     // Count ALL atoms this fix works on:
     MPI_Allreduce(&natoms,&stats.natoms,1,MPI_INT,MPI_SUM,world);
   }
@@ -557,7 +557,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v,
     // gg = ptr_m->g(x);
   }
 
-  if( iters >= max_iter && res > tolerance ){
+  if (iters >= max_iter && res > tolerance) {
     char msg[2048];
     sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
             tagi, x[0], x[1], x[2], res, iters);
@@ -650,7 +650,7 @@ void FixNVEManifoldRattle::rattle_manifold_v(double *v, double *f,
     ++iters;
   }while( (res > tolerance) && (iters < max_iter) );
 
-  if( iters >= max_iter && res >= tolerance ){
+  if (iters >= max_iter && res >= tolerance) {
           char msg[2048];
           sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
                   tagi, x[0], x[1], x[2], res, iters);
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 873360094d..47a1d65bbd 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -104,7 +104,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
   int argi = 6 + ptr_m->nparams();
   while( argi < narg )
   {
-    if( strcmp( arg[argi], "temp") == 0 ){
+    if (strcmp( arg[argi], "temp") == 0) {
       if( argi+3 >= narg )
         error->all(FLERR,"Keyword 'temp' needs 3 arguments");
 
@@ -115,13 +115,13 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
       got_temp = 1;
 
       argi += 4;
-    }else if( strcmp( arg[argi], "tchain" ) == 0 ){
+    }else if (strcmp( arg[argi], "tchain" ) == 0) {
       if( argi+1 >= narg )
         error->all(FLERR,"Keyword 'tchain' needs 1 argument");
 
       mtchain = force->inumeric(FLERR, arg[argi+1]);
       argi += 2;
-    }else if( error_on_unknown_keyword ){
+    }else if (error_on_unknown_keyword) {
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
@@ -134,7 +134,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
 
   if( !got_temp ) error->all(FLERR,"Fix nvt/manifold/rattle needs 'temp'!");
 
-  if( t_period < 0.0 ){
+  if (t_period < 0.0) {
     error->all(FLERR,"Fix nvt/manifold/rattle damping parameter must be > 0.0");
   }
 
@@ -153,7 +153,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
   modify->add_compute(3,newarg);
   delete [] newarg;
   int icompute = modify->find_compute(id_temp);
-  if( icompute < 0 ){
+  if (icompute < 0) {
     error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle "
                "does not exist");
   }
@@ -217,7 +217,7 @@ void FixNVTManifoldRattle::init()
   update_var_params();
 
   int icompute = modify->find_compute(id_temp);
-  if( icompute < 0 ){
+  if (icompute < 0) {
     error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle "
                "does not exist");
   }
@@ -279,7 +279,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
     eta_mass[ich] = boltz * t_target * inv_t_freq2;
   }
 
-  if( eta_mass[0] > 0.0 ){
+  if (eta_mass[0] > 0.0) {
     eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];
   } else {
     eta_dotdot[0] = 0;
@@ -300,7 +300,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
 
   factor_eta = exp(-dthalf*eta_dot[0]);
 
-  if( factor_eta == 0 ){
+  if (factor_eta == 0) {
     char msg[2048];
     sprintf(msg, "WTF, factor_eta is 0! dthalf = %f, eta_dot[0] = %f",
             dthalf, eta_dot[0]);
@@ -312,7 +312,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
   t_current *= factor_eta*factor_eta;
   kecurrent = tdof * boltz * t_current;
 
-  if( eta_mass[0] > 0.0 ){
+  if (eta_mass[0] > 0.0) {
     eta_dotdot[0] = (kecurrent - ke_target) / eta_mass[0];
   } else {
     eta_dotdot[0] = 0.0;
@@ -346,17 +346,17 @@ void FixNVTManifoldRattle::nh_v_temp()
 
 
 
-  if( which == NOBIAS ){
+  if (which == NOBIAS) {
     for( int i = 0; i < nlocal; ++i ){
-      if( mask[i] & groupbit ){
+      if (mask[i] & groupbit) {
         v[i][0] *= factor_eta;
         v[i][1] *= factor_eta;
         v[i][2] *= factor_eta;
       }
     }
-  }else if( which == BIAS ){
+  }else if (which == BIAS) {
     for( int i = 0; i < nlocal; ++i ){
-      if( mask[i] & groupbit ){
+      if (mask[i] & groupbit) {
         temperature->remove_bias(i,v[i]);
         v[i][0] *= factor_eta;
         v[i][1] *= factor_eta;
diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
index d779b96c90..6fe8e3453c 100644
--- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
+++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp
@@ -17,7 +17,7 @@ double manifold_cylinder_dent::g( const double *x )
 {
   double l = params[1], R = params[0], a = params[2];
   double r2 = x[1]*x[1] + x[0]*x[0];
-  if( fabs(x[2]) < 0.5*l ){
+  if (fabs(x[2]) < 0.5*l) {
     double k = MathConst::MY_2PI / l;
     double c = R - 0.5*a*( 1.0 + cos(k*x[2]) );
     return c*c - r2;
@@ -30,7 +30,7 @@ double manifold_cylinder_dent::g( const double *x )
 void manifold_cylinder_dent::n( const double *x, double *n )
 {
   double l = params[1], R = params[0], a = params[2];
-  if( fabs(x[2]) < 0.5*l ){
+  if (fabs(x[2]) < 0.5*l) {
     double k = MathConst::MY_2PI / l;
     double c = R - 0.5*a*(1.0 + cos(k*x[2]));
     n[0] = -2*x[0];
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index c5b8948488..322f9671c2 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -50,7 +50,7 @@ public:
 
   double get_t_from_x( double xx ) const
   {
-    if( xx < x0 || xx > x1 ){
+    if (xx < x0 || xx > x1) {
       char msg[2048];
       sprintf(msg, "x ( %g ) out of bounds [%g, %g]", xx, x0, x1 );
       err->one(FLERR, msg);
@@ -72,7 +72,7 @@ public:
       ff  = x(t) - xx;
       ffp = xp(t);
       double res = ff;
-      if( fabs( res ) < tol ){
+      if (fabs( res ) < tol) {
         return t;
       }
     }
@@ -157,9 +157,9 @@ double manifold_gaussian_bump::g( const double *x )
   xf[2] = 0.0;
 
   double x2 = dot(xf,xf);
-  if( x2 < rc12 ){
+  if (x2 < rc12) {
     return x[2] - gaussian_bump_x2( x2 );
-  }else if( x2 < rc22 ){
+  }else if (x2 < rc22) {
     double rr = sqrt( x2 );
     double z_taper_func = lut_get_z( rr );
     return x[2] - z_taper_func;
@@ -178,12 +178,12 @@ void   manifold_gaussian_bump::n( const double *x, double *nn )
 
   double x2 = dot(xf,xf);
 
-  if( x2 < rc12 ){
+  if (x2 < rc12) {
     double factor = gaussian_bump_x2(x2);
     factor /= (ll*ll);
     nn[0] = factor * x[0];
     nn[1] = factor * x[1];
-  }else if( x2 < rc22 ){
+  }else if (x2 < rc22) {
     double rr = sqrt( x2 );
     double zp_taper_func = lut_get_zp( rr );
 
@@ -207,14 +207,14 @@ double manifold_gaussian_bump::g_and_n( const double *x, double *nn )
   nn[2] = 1.0;
 
   double x2 = dot(xf,xf);
-  if( x2 < rc12 ){
+  if (x2 < rc12) {
     double gb = gaussian_bump_x2(x2);
     double factor = gb / (ll*ll);
     nn[0] = factor * x[0];
     nn[1] = factor * x[1];
 
     return x[2] - gb;
-  }else if( x2 < rc22 ){
+  }else if (x2 < rc22) {
     double z_taper_func, zp_taper_func;
     double rr = sqrt( x2 );
     lut_get_z_and_zp( rr, z_taper_func, zp_taper_func );
@@ -360,9 +360,9 @@ void manifold_gaussian_bump::test_lut()
     double gg = g( x );
     n( x, nn );
     double taper_z;
-    if( xx <= rc1 ){
+    if (xx <= rc1) {
             taper_z = gaussian_bump(xx);
-    }else if( xx < rc2 ){
+    }else if (xx < rc2) {
             taper_z = lut_get_z( xx );
     } else {
             taper_z = 0.0;
diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp
index b8b108d3fc..9641f53885 100644
--- a/src/USER-MANIFOLD/manifold_spine.cpp
+++ b/src/USER-MANIFOLD/manifold_spine.cpp
@@ -45,7 +45,7 @@ double manifold_spine::g_and_n( const double *x, double *nn )
   double AMs, AMc;
   double dazc, dAMs;
 
-  if( x[2] > 0 ){
+  if (x[2] > 0) {
     BB = B;
     cc = c;
   } else {
@@ -94,7 +94,7 @@ void manifold_spine::n( const double *x, double *nn )
   double AMs, AMc;
   double dazc, dAMs;
 
-  if( x[2] > 0 ){
+  if (x[2] > 0) {
     BB = B;
     cc = c;
   } else {
@@ -138,7 +138,7 @@ double manifold_spine::g( const double *x )
   double c2, As, azc, Apart;
   double AMs;
 
-  if( x[2] > 0 ){
+  if (x[2] > 0) {
     BB = B;
     cc = c;
   } else {
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp
index ed947d4b3d..1c479ff25f 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp
@@ -46,7 +46,7 @@ void manifold_thylakoid::post_param_init()
   LB = params[1];
   lB = params[2];
 
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"My params are now: lT = %f, LT = %f, pad = %f, "
             "wB = %f, LB = %f, lB = %f\n", lT, LT, pad, wB, LB, lB );
     fprintf(screen,"Calling init_domains() from post_param_init().\n");
@@ -57,7 +57,7 @@ void manifold_thylakoid::post_param_init()
 
 void manifold_thylakoid::checkup()
 {
-  if( comm->me == 0  ){
+  if (comm->me == 0 ) {
     fprintf(screen,"This is checkup of thylakoid %p\n", this);
     fprintf(screen,"I have %ld parts. They are:\n", parts.size());
     for( int i = 0; i < parts.size(); ++i ){
@@ -85,7 +85,7 @@ double manifold_thylakoid::g( const double *x )
     error->one(FLERR,msg);
   }
   double con_val = p->g(x);
-  if( std::isfinite(con_val) ){
+  if (std::isfinite(con_val)) {
     return con_val;
   } else {
     char msg[2048];
@@ -107,7 +107,7 @@ void   manifold_thylakoid::n( const double *x, double *n )
     error->one(FLERR,msg);
   }
   p->n(x,n);
-  if( std::isfinite(n[0]) && std::isfinite(n[1]) && std::isfinite(n[2]) ){
+  if (std::isfinite(n[0]) && std::isfinite(n[1]) && std::isfinite(n[2])) {
     return;
   } else {
     char msg[2048];
@@ -122,7 +122,7 @@ thyla_part *manifold_thylakoid::get_thyla_part( const double *x, int * /*err_fla
 
   for( std::size_t i = 0; i < parts.size(); ++i ){
     thyla_part *p = parts[i];
-    if( is_in_domain(p,x) ){
+    if (is_in_domain(p,x)) {
       if( idx != NULL ) *idx = i;
       return p;
     }
@@ -140,7 +140,7 @@ thyla_part *manifold_thylakoid::get_thyla_part( const double *x, int * /*err_fla
 
 void manifold_thylakoid::init_domains()
 {
-  if( wB + 2*lB > LT ){
+  if (wB + 2*lB > LT) {
     char msg[2048];
     sprintf(msg,"LT = %f not large enough to accomodate bridge with "
             "wB = %f and lB = %f! %f > %f\n", LT, wB, lB, wB + 2*lB, LT);
@@ -152,19 +152,19 @@ void manifold_thylakoid::init_domains()
   y0 = -( 0.5*LT + lT + pad );
   z0 = -15;
 #ifdef  MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"x0, y0, z0 = %f, %f, %f\n",x0,y0,z0);
   }
 #endif // MANIFOLD_THYLAKOID_DEBUG
 
 #ifndef USE_PHONY_LAMMPS
-  if( x0 < domain->boxlo[0] ){
+  if (x0 < domain->boxlo[0]) {
     char msg[2048];
     sprintf(msg,"Thylakoid expects xlo of at most %f, but found %f",
             x0, domain->boxlo[0]);
     error->one(FLERR,msg);
   }
-  if( y0 < domain->boxlo[1] ){
+  if (y0 < domain->boxlo[1]) {
     char msg[2048];
     sprintf(msg,"Thylakoid expects ylo of at most %f, but found %f",
             y0, domain->boxlo[1]);
@@ -243,7 +243,7 @@ void manifold_thylakoid::init_domains()
 
   // double X0, double R0, double R, double s,
 #ifdef MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"x0, r0, R = %f, %f, %f\n", bl.pt[0], rB, lB);
   }
 #endif // MANIFOLD_THYLAKOID_DEBUG
@@ -266,7 +266,7 @@ void manifold_thylakoid::init_domains()
 
   // double X0, double R0, double R, double s,
 #ifdef MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"x0, r0, R = %f, %f, %f\n", br.pt[0], rB, lB);
   }
 #endif // MANIFOLD_THYLAKOID_DEBUG
@@ -293,7 +293,7 @@ void manifold_thylakoid::init_domains()
   p = make_cyl_part( 0, 1, 1, bc.pt, rB );
   set_domain( p, bc.lo, bc.hi );
 #ifdef MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"Cylinder lives on [ %f x %f ] x [ %f x %f ] x [ %f x %f]\n",
             bc.lo[0], bc.hi[0], bc.lo[1], bc.hi[1], bc.lo[2], bc.hi[2]);
   }
@@ -405,7 +405,7 @@ void manifold_thylakoid::init_domains()
   parts.push_back(p);
 
   // Check if this plane lines up with bl:
-  if( fabs(plr.pt[0] - bl.pt[0] + lB) > 1e-8 ){
+  if (fabs(plr.pt[0] - bl.pt[0] + lB) > 1e-8) {
     char msg[2048];
     sprintf(msg,"Origins of plane left right and bridge left misaligned! %f != %f!\n",
             plr.pt[0], bl.pt[0] - lB );
@@ -458,7 +458,7 @@ void manifold_thylakoid::init_domains()
   set_domain(p, prr.lo, prr.hi);
   parts.push_back(p);
 
-  if( fabs(prr.pt[0] - br.pt[0] - lB) > 1e-8 ){
+  if (fabs(prr.pt[0] - br.pt[0] - lB) > 1e-8) {
     char msg[2048];
     sprintf(msg,"Origins of plane left right and bridge left misaligned! %f != %f!\n",
             prr.pt[0], br.pt[0] + lB);
@@ -467,7 +467,7 @@ void manifold_thylakoid::init_domains()
 
   // For debugging, print the domains and coms:
 #ifdef MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     FILE *fp_doms = fopen("test_doms.dat","w");
     FILE *fp_coms = fopen("test_coms.dat","w");
     print_part_data(fp_doms, fp_coms);
@@ -482,20 +482,20 @@ void manifold_thylakoid::set_domain( thyla_part *p, const std::vector<double> &l
                                      const std::vector<double> &hi )
 {
 #ifdef MANIFOLD_THYLAKOID_DEBUG
-  if( comm->me == 0 ){
+  if (comm->me == 0) {
     fprintf(screen,"Adding part with domain [%f, %f] x [%f, %f] x [%f, %f]\n",
             lo[0],hi[0],lo[1],hi[1],lo[2],hi[2] );
   }
 #endif // MANIFOLD_THYLAKOID_DEBUG
-  if( lo[0] >= hi[0] ){
+  if (lo[0] >= hi[0]) {
     char msg[2048];
     sprintf(msg,"xlo >= xhi (%f >= %f)",lo[0],hi[0]);
     error->one(FLERR,msg);
-  }else if( lo[1] >= hi[1] ){
+  }else if (lo[1] >= hi[1]) {
     char msg[2048];
     sprintf(msg,"ylo >= yhi (%f >= %f)",lo[1],hi[1]);
     error->one(FLERR,msg);
-  }else if( lo[2] >= hi[2] ){
+  }else if (lo[2] >= hi[2]) {
     char msg[2048];
     sprintf(msg,"zlo >= zhi (%f >= %f)",lo[2],hi[2]);
     error->one(FLERR,msg);
@@ -519,7 +519,7 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x )
 
   // From here on out, domain is ok.
 
-  if( part->type == thyla_part::THYLA_TYPE_CYL_TO_PLANE ){
+  if (part->type == thyla_part::THYLA_TYPE_CYL_TO_PLANE) {
 
     double R0 = part->params[1];
     double R  = part->params[2];
@@ -530,7 +530,7 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x )
     double RR2 = RR*RR;
 
 
-    if( dist2 < RR2 ){
+    if (dist2 < RR2) {
       return true;
     } else {
       // Domain was ok, but radius not.
diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
index 4c4297f822..78735421c7 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
@@ -33,7 +33,7 @@ thyla_part::thyla_part( int type, double *args, double xlo, double ylo, double z
       params[4] = args[4]; // y0
       params[5] = args[5]; // z0
       params[6] = args[6]; // R
-      if( (args[0] != 0.0) && (args[1] != 0.0) && (args[2] != 0.0) ){
+      if ((args[0] != 0.0) && (args[1] != 0.0) && (args[2] != 0.0)) {
         err_flag = -1;
         return;
       }
diff --git a/src/USER-MANIFOLD/manifold_torus.cpp b/src/USER-MANIFOLD/manifold_torus.cpp
index 0b4ca24370..4806af5213 100644
--- a/src/USER-MANIFOLD/manifold_torus.cpp
+++ b/src/USER-MANIFOLD/manifold_torus.cpp
@@ -14,7 +14,7 @@ double manifold_torus::g( const double *x )
 {
   double R = params[0];
   double r = params[1];
-  if( R < r ){
+  if (R < r) {
     error->all(FLERR,"Large radius < small radius!");
   }
 
@@ -27,7 +27,7 @@ void   manifold_torus::n( const double *x, double *n )
 {
   double R = params[0];
   double r = params[1];
-  if( R < r ){
+  if (R < r) {
     error->all(FLERR,"Large radius < small radius!");
   }
 
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index f4368e59c9..b7b6839df5 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -135,7 +135,7 @@ void InitializeOMP( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_System(system, control, msg) == FAILURE ){
+  if (Init_System(system, control, msg) == FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
              system->my_rank );
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index fbad0f8077..cf89cf8095 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -308,7 +308,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
       }
 
       // modifications to match Adri's code - 09/01/09
-      if( workspace->vlpex[j] >= 0 ){
+      if (workspace->vlpex[j] >= 0) {
         vlpadj = 0;
         dSBO2 = prod_SBO - 1;
       }
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 85bd8471b4..39ff1320d8 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -735,7 +735,7 @@ int PairReaxC::write_reax_lists()
       j &= NEIGHMASK;
       get_distance( x[j], x[i], &d_sqr, &dvec );
 
-      if( d_sqr <= (cutoff_sqr) ){
+      if (d_sqr <= (cutoff_sqr)) {
         dist[j] = sqrt( d_sqr );
         set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
         ++num_nbrs;
diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp
index c6c103b6f4..653fb13473 100644
--- a/src/USER-REAXC/reaxc_allocate.cpp
+++ b/src/USER-REAXC/reaxc_allocate.cpp
@@ -489,7 +489,7 @@ void ReAllocate( reax_system *system, control_params *control,
 
   /* bonds list */
   num_bonds = est_3body = -1;
-  if( Nflag || realloc->bonds ){
+  if (Nflag || realloc->bonds) {
     Reallocate_Bonds_List( system, (*lists)+BONDS, &num_bonds,
                            &est_3body, comm );
     realloc->bonds = 0;
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index 7932e9cbd8..ce032f4f3a 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -258,8 +258,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
       val = atof(tmp[1]); reax->sbp[i].lgre           = val;
     }
 
-    if( reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01 ){ // Inner-wall
-      if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals
+    if (reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01) { // Inner-wall
+      if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
         if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3 ) {
           if (errorflag && (me == 0))
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
@@ -290,7 +290,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
       }
     }
     else{ // No Inner wall parameters present
-      if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals
+      if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
         if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
           if (me == 0)
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n"  \
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index 88fb9cf17f..3657fc8d78 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -227,7 +227,7 @@ void Initialize( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_System(system, control, msg) == FAILURE ){
+  if (Init_System(system, control, msg) == FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
              system->my_rank );
diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp
index c3cb9825ff..16014b2e61 100644
--- a/src/USER-REAXC/reaxc_io_tools.cpp
+++ b/src/USER-REAXC/reaxc_io_tools.cpp
@@ -41,7 +41,7 @@ int Init_Output_Files( reax_system *system, control_params *control,
   char temp[MAX_STR+8];
   int ret;
 
-  if( out_control->write_steps > 0 ){
+  if (out_control->write_steps > 0) {
     ret = Init_Traj( system, control, out_control, mpi_data, msg );
     if( ret == FAILURE )
       return ret;
@@ -124,7 +124,7 @@ void Output_Results( reax_system *system, control_params *control,
         out_control->energy_update_freq > 0 &&
         data->step % out_control->energy_update_freq == 0 ) {
 
-      if( control->virial ){
+      if (control->virial) {
         fprintf( out_control->prs,
                  "%8d%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n",
                  data->step,
diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp
index 1b16f10aee..26c006cdac 100644
--- a/src/USER-REAXC/reaxc_reset_tools.cpp
+++ b/src/USER-REAXC/reaxc_reset_tools.cpp
@@ -127,7 +127,7 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control,
   reax_list *bonds, *hbonds;
 
   /* bonds list */
-  if( system->N > 0 ){
+  if (system->N > 0) {
     bonds = (*lists) + BONDS;
     total_bonds = 0;
 
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index 118735fbbd..bc844fdb1c 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -140,7 +140,7 @@ void Valence_Angles( reax_system *system, control_params *control,
       prod_SBO *= exp( -temp );
     }
 
-    if( workspace->vlpex[j] >= 0 ){
+    if (workspace->vlpex[j] >= 0) {
       vlpadj = 0;
       dSBO2 = prod_SBO - 1;
     }

From c588b44cf11eaca2bc3343eb6a499d002c51657c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 12:35:01 -0500
Subject: [PATCH 123/405] consistent formating: replace "} else{" with "} else
 {"

---
 src/KOKKOS/pair_reaxc_kokkos.cpp       | 2 +-
 src/SRD/fix_srd.cpp                    | 4 ++--
 src/USER-LB/fix_lb_fluid.cpp           | 6 +++---
 src/USER-LB/fix_lb_pc.cpp              | 6 +++---
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp | 6 +++---
 src/USER-REAXC/reaxc_ffield.cpp        | 2 +-
 src/USER-REAXC/reaxc_lookup.cpp        | 2 +-
 7 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index d4dc976c4a..e9b6527725 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -2572,7 +2572,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
   if (vlpex >= 0.0) {
     vlpadj = 0.0;
     dSBO2 = prod_SBO - 1.0;
-  } else{
+  } else {
     vlpadj = nlp;
     dSBO2 = (prod_SBO - 1.0) * (1.0 - p_val8 * d_dDelta_lp[i]);
   }
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 186f51e06a..d87d2b5e56 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1348,7 +1348,7 @@ void FixSRD::collisions_single()
                         atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
                 if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
                 error->warning(FLERR,str);
-              } else{
+              } else {
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
                         "inside wall %d on step " BIGINT_FORMAT " bounce %d",
@@ -1507,7 +1507,7 @@ void FixSRD::collisions_multi()
                         atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
                 if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
                 error->warning(FLERR,str);
-              } else{
+              } else {
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
                         "inside wall %d on step " BIGINT_FORMAT " bounce %d",
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 7e1ea89531..222b0eea3c 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -1023,7 +1023,7 @@ void FixLbFluid::peskin_interpolation(int i)
       r=sqrt(rsq);
       if(rsq>1){
         weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-      } else{
+      } else {
         weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
       }
     }
@@ -1035,7 +1035,7 @@ void FixLbFluid::peskin_interpolation(int i)
         r=sqrt(rsq);
         if(rsq>1){
           weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-        } else{
+        } else {
           weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
         }
       }
@@ -1047,7 +1047,7 @@ void FixLbFluid::peskin_interpolation(int i)
           r=sqrt(rsq);
           if(rsq>1){
             weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-          } else{
+          } else {
             weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
           }
         }
diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp
index 89c0bf59a7..30b7059c74 100644
--- a/src/USER-LB/fix_lb_pc.cpp
+++ b/src/USER-LB/fix_lb_pc.cpp
@@ -393,7 +393,7 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
             r=sqrt(rsq);
             if(rsq>1){
               weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-            } else{
+            } else {
               weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
             }
           }
@@ -405,7 +405,7 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
               r=sqrt(rsq);
               if(rsq>1){
                 weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-              } else{
+              } else {
                 weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
               }
             }
@@ -417,7 +417,7 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
                 r=sqrt(rsq);
                 if(rsq>1){
                   weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-                } else{
+                } else {
                   weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
                 }
               }
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index 0b3d75b984..14dbeb0f1d 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -1614,7 +1614,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
             r=sqrt(rsq);
             if(rsq>1){
               weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-            } else{
+            } else {
               weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
             }
           }
@@ -1626,7 +1626,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
               r=sqrt(rsq);
               if(rsq>1){
                 weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-              } else{
+              } else {
                 weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
               }
             }
@@ -1638,7 +1638,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
                 r=sqrt(rsq);
                 if(rsq>1){
                   weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-                } else{
+                } else {
                   weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
                 }
               }
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index ce032f4f3a..66acb6ea9a 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -270,7 +270,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
                    "Keeping vdWaals-setting for earlier atoms.\n",
                    reax->sbp[i].name );
           errorflag = 0;
-        } else{
+        } else {
           reax->gp.vdw_type = 3;
         }
       }
diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp
index 918099a631..0e71c662aa 100644
--- a/src/USER-REAXC/reaxc_lookup.cpp
+++ b/src/USER-REAXC/reaxc_lookup.cpp
@@ -264,7 +264,7 @@ int Init_Lookup_Tables( reax_system *system, control_params *control,
           Natural_Cubic_Spline( &h[1], &fCEclmb[1],
                                 &(LR[i][j].CEclmb[1]), control->tabulate+1,
                                 comm );
-        } else{
+        } else {
           LR[i][j].n = 0;
         }
       }

From 991ca25dd7f201a8fdf7f0dfd1e8bbf1978cc384 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 14:47:50 -0500
Subject: [PATCH 124/405] consistent formatting: adjust cases of "dangling
 else", add curly braces

---
 src/KOKKOS/fix_langevin_kokkos.cpp        | 96 ++++++++---------------
 src/KOKKOS/pair_reaxc_kokkos.cpp          |  6 +-
 src/USER-AWPMD/pair_awpmd_cut.cpp         | 16 ++--
 src/USER-LB/fix_lb_fluid.cpp              | 37 ++++-----
 src/USER-LB/fix_lb_pc.cpp                 | 12 +--
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp    | 21 ++---
 src/USER-MISC/fix_ttm_mod.cpp             |  7 +-
 src/USER-MISC/pair_srp.cpp                |  7 +-
 src/USER-OMP/reaxc_nonbonded_omp.cpp      |  8 +-
 src/USER-OMP/reaxc_valence_angles_omp.cpp |  6 +-
 src/USER-REAXC/reaxc_ffield.cpp           |  9 +--
 src/USER-REAXC/reaxc_forces.cpp           | 12 +--
 src/USER-REAXC/reaxc_nonbonded.cpp        | 10 +--
 src/USER-REAXC/reaxc_traj.cpp             | 19 +++--
 src/USER-REAXC/reaxc_valence_angles.cpp   |  6 +-
 src/region.cpp                            |  3 +-
 src/region_block.cpp                      |  7 +-
 src/region_cylinder.cpp                   | 41 ++++------
 18 files changed, 127 insertions(+), 196 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 7d1861afd7..63b749a556 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -195,8 +195,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else{
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -204,8 +203,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -214,8 +212,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -223,8 +220,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else{
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -234,8 +230,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -243,8 +238,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -253,8 +247,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -262,8 +255,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -274,8 +266,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -283,8 +274,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -293,8 +283,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -302,8 +291,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -313,8 +301,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -322,8 +309,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -332,8 +318,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -341,8 +326,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -354,8 +338,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -363,8 +346,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -373,8 +355,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -382,8 +363,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -393,8 +373,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -402,8 +381,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -412,8 +390,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -421,8 +398,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -433,8 +409,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -442,8 +417,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -452,8 +426,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -461,8 +434,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -472,8 +444,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -481,8 +452,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -491,8 +461,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
@@ -500,8 +469,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             if (zeroflag) {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
               Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            }
-            else {
+            } else {
               FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
               Kokkos::parallel_for(nlocal,post_functor);
             }
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index e9b6527725..6e0857e80d 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -530,9 +530,7 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables()
       Natural_Cubic_Spline( &h[1], &fCEclmb[1],
                             &(LR[i][j].CEclmb[1]), control->tabulate+1,
                             world );
-    }// else{
-     // LR[i][j].n = 0;
-    //}//
+    }
   }
   free(h);
   free(fh);
@@ -622,7 +620,7 @@ void PairReaxCKokkos<DeviceType>::LR_vdW_Coulomb( int i, int j, double r_ij, LR_
       lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
         Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
     }
-  else{ // no shielding
+  else { // no shielding
     exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
     exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
 
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index 2dcb3e6296..806e4f3a14 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -274,13 +274,12 @@ void PairAWPMDCut::compute(int eflag, int vflag)
     int i = ilist[ii];
     if(gmap[i]<0) // this particle was filtered out
       continue;
-    if(spin[i]==0){  // this is an ion, copying forces
+    if (spin[i]==0) {  // this is an ion, copying forces
       int ion=gmap[i];
       f[i][0]=fi[ion][0];
       f[i][0]=fi[ion][1];
       f[i][0]=fi[ion][2];
-    }
-    else { // electron
+    } else { // electron
       int iel=gmap[i];
       int s=spin[i] >0 ? 0 : 1;
       wpmd->get_wp_force(s,iel,(Vector_3 *)f[i],(Vector_3 *)(atom->vforce+3*i),atom->erforce+i,atom->ervelforce+i,(Vector_2 *)(atom->csforce+2*i));
@@ -304,12 +303,11 @@ void PairAWPMDCut::compute(int eflag, int vflag)
     if (eflag_atom) {
       // transfer per-atom energies here
       for (int i = 0; i < ntot; i++) {
-        if(gmap[i]<0) // this particle was filtered out
+        if (gmap[i]<0) // this particle was filtered out
           continue;
-        if(spin[i]==0){
+        if (spin[i]==0) {
           eatom[i]=wpmd->Eiep[gmap[i]]+wpmd->Eiip[gmap[i]];
-        }
-        else {
+        } else {
           int s=spin[i] >0 ? 0 : 1;
           eatom[i]=wpmd->Eep[s][gmap[i]]+wpmd->Eeip[s][gmap[i]]+wpmd->Eeep[s][gmap[i]]+wpmd->Ewp[s][gmap[i]];
         }
@@ -474,9 +472,9 @@ void PairAWPMDCut::coeff(int narg, char **arg)
   if(cut_global<0)
     cut_global=half_box_length;
 
-  if (!allocated)
+  if (!allocated) {
     allocate();
-  else{
+  } else {
     int i,j;
     for (i = 1; i <= atom->ntypes; i++)
       for (j = i; j <= atom->ntypes; j++)
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 222b0eea3c..864bb02f3f 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -1017,9 +1017,9 @@ void FixLbFluid::peskin_interpolation(int i)
   for(ii=-1; ii<3; ii++){
     rsq=(-dx1+ii)*(-dx1+ii);
 
-    if(rsq>=4)
+    if(rsq>=4) {
       weightx=0.0;
-    else{
+    } else {
       r=sqrt(rsq);
       if(rsq>1){
         weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -1029,9 +1029,9 @@ void FixLbFluid::peskin_interpolation(int i)
     }
     for(jj=-1; jj<3; jj++){
       rsq=(-dy1+jj)*(-dy1+jj);
-      if(rsq>=4)
+      if(rsq>=4) {
         weighty=0.0;
-      else{
+      } else {
         r=sqrt(rsq);
         if(rsq>1){
           weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -1041,9 +1041,9 @@ void FixLbFluid::peskin_interpolation(int i)
       }
       for(kk=-1; kk<3; kk++){
         rsq=(-dz1+kk)*(-dz1+kk);
-        if(rsq>=4)
+        if(rsq>=4) {
           weightz=0.0;
-        else{
+        } else {
           r=sqrt(rsq);
           if(rsq>1){
             weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -1090,8 +1090,7 @@ require more frequent neighborlist rebuilds");
     massone = massone/dm_lb;
 
     gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone);
-  }
-  else{
+  } else {
     gammavalue = Gamma[type[i]];
   }
 
@@ -2836,8 +2835,7 @@ void FixLbFluid::update_full15(void)
              }
            }
          }
-       }
-       else{
+       } else {
          update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
        }
      }
@@ -2866,8 +2864,7 @@ void FixLbFluid::update_full15(void)
            if(typeLB == 1){
              fnew[i][j][k][5]=fnew[i][j][k-1][6];
              tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14];
-           }
-           else{
+           } else {
              fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
              tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14] +
                (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k+1][7] + feqn[i+1][j-1][k+1][8] +
@@ -2908,8 +2905,7 @@ void FixLbFluid::update_full15(void)
            if(typeLB == 1){
              fnew[i][j][k][6]=fnew[i][j][k+1][5];
              tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10];
-           }
-           else{
+           } else {
              fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
              tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10] +
                (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k-1][11] + feqn[i+1][j-1][k-1][12] +
@@ -2941,7 +2937,7 @@ void FixLbFluid::update_full15(void)
      //--------------------------------------------------------------------------
      // Periodic z boundary conditions.
      //--------------------------------------------------------------------------
-   }else {
+   } else {
 
      for(i=0; i<numrequests; i++)
        requests[i]=MPI_REQUEST_NULL;
@@ -3193,8 +3189,7 @@ void FixLbFluid::update_full19(void)
             }
           }
         }
-      }
-      else{
+      } else {
         update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
       }
     }
@@ -3224,8 +3219,7 @@ void FixLbFluid::update_full19(void)
           if(typeLB == 1){
             fnew[i][j][k][5]=fnew[i][j][k-1][6];
             tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18];
-          }
-          else{
+          } else {
             fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
             tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18] +
               (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k+1][11] + feqn[i+1][j][k+1][13] +
@@ -3261,8 +3255,7 @@ void FixLbFluid::update_full19(void)
           if(typeLB == 1){
             fnew[i][j][k][6]=fnew[i][j][k+1][5];
             tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17];
-          }
-          else{
+          } else {
             fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
             tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17] +
               (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k-1][12] + feqn[i+1][j][k-1][14] +
@@ -3290,7 +3283,7 @@ void FixLbFluid::update_full19(void)
     //--------------------------------------------------------------------------
     // Periodic z boundary conditions.
     //--------------------------------------------------------------------------
-  }else {
+  } else {
 
     for(i=0; i<numrequests; i++)
       requests[i]=MPI_REQUEST_NULL;
diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp
index 30b7059c74..ce6ca0c9a1 100644
--- a/src/USER-LB/fix_lb_pc.cpp
+++ b/src/USER-LB/fix_lb_pc.cpp
@@ -387,9 +387,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
         for(ii=-1; ii<3; ii++){
           rsq=(-dx1+ii)*(-dx1+ii);
 
-          if(rsq>=4)
+          if(rsq>=4) {
             weightx=0.0;
-          else{
+          } else {
             r=sqrt(rsq);
             if(rsq>1){
               weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -399,9 +399,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
           }
           for(jj=-1; jj<3; jj++){
             rsq=(-dy1+jj)*(-dy1+jj);
-            if(rsq>=4)
+            if(rsq>=4) {
               weighty=0.0;
-            else{
+            } else {
               r=sqrt(rsq);
               if(rsq>1){
                 weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -411,9 +411,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
             }
             for(kk=-1; kk<3; kk++){
               rsq=(-dz1+kk)*(-dz1+kk);
-              if(rsq>=4)
+              if(rsq>=4) {
                 weightz=0.0;
-              else{
+              } else {
                 r=sqrt(rsq);
                 if(rsq>1){
                   weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index 14dbeb0f1d..a950fffdf0 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -328,7 +328,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
   MPI_Allreduce(ncount,nrigid,nbody,MPI_INT,MPI_SUM,world);
 
   //count the number of atoms in the shell.
-  if(inner_nodes == 1){
+  if (inner_nodes == 1) {
     int *mask = atom->mask;
     for(ibody=0; ibody<nbody; ibody++) ncount[ibody] = 0;
     for(i=0; i<nlocal; i++){
@@ -338,7 +338,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
     }
 
     MPI_Allreduce(ncount,nrigid_shell,nbody,MPI_INT,MPI_SUM,world);
-  }else {
+  } else {
     for(ibody=0; ibody < nbody; ibody++) nrigid_shell[ibody]=nrigid[ibody];
   }
 
@@ -1336,8 +1336,9 @@ void FixLbRigidPCSphere::pre_neighbor()
     original = imagebody[ibody];
     domain->remap(xcm[ibody],imagebody[ibody]);
 
-    if (original == imagebody[ibody]) remapflag[ibody][3] = 0;
-    else {
+    if (original == imagebody[ibody]) {
+      remapflag[ibody][3] = 0;
+    } else {
       oldimage = original & IMGMASK;
       newimage = imagebody[ibody] & IMGMASK;
       remapflag[ibody][0] = newimage - oldimage;
@@ -1608,9 +1609,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
         for(ii=-1; ii<3; ii++){
           rsq=(-dx1+ii)*(-dx1+ii);
 
-          if(rsq>=4)
+          if(rsq>=4) {
             weightx=0.0;
-          else{
+          } else {
             r=sqrt(rsq);
             if(rsq>1){
               weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -1620,9 +1621,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
           }
           for(jj=-1; jj<3; jj++){
             rsq=(-dy1+jj)*(-dy1+jj);
-            if(rsq>=4)
+            if(rsq>=4) {
               weighty=0.0;
-            else{
+            } else {
               r=sqrt(rsq);
               if(rsq>1){
                 weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
@@ -1632,9 +1633,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
             }
             for(kk=-1; kk<3; kk++){
               rsq=(-dz1+kk)*(-dz1+kk);
-              if(rsq>=4)
+              if(rsq>=4) {
                 weightz=0.0;
-              else{
+              } else {
                 r=sqrt(rsq);
                 if(rsq>1){
                   weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index 423ec788c5..a34c2eb42f 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -346,9 +346,9 @@ void FixTTMMod::init()
 
 void FixTTMMod::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (strstr(update->integrate_style,"verlet")) {
     post_force_setup(vflag);
-  else {
+  } else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
@@ -428,8 +428,7 @@ void FixTTMMod::post_force(int /*vflag*/)
               flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
               flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
             }
-          }
-          else{
+          } else {
             flangevin[i][0] -= pres_factor/ionic_density/dx*(C_ir*T_ir-C_i*T_i);
             flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
             flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index 93ef09386a..97b3aa6c43 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -258,8 +258,7 @@ void PairSRP::compute(int eflag, int vflag)
         }
       }
    }
- }
-  else{
+ } else {
   // using min distance option
 
     for (ii = 0; ii < inum; ii++) {
@@ -361,9 +360,9 @@ void PairSRP::settings(int narg, char **arg)
 
   cut_global = force->numeric(FLERR,arg[0]);
   // wildcard
-  if (strcmp(arg[1],"*") == 0)
+  if (strcmp(arg[1],"*") == 0) {
     btype = 0;
-  else {
+  } else {
     btype = force->inumeric(FLERR,arg[1]);
     if ((btype > atom->nbondtypes) || (btype <= 0))
       error->all(FLERR,"Illegal pair_style command");
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index 9ad238f79c..194f433634 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -162,7 +162,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
             CEvd = dTap * e_vdW -
               Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
           }
-        else{ // no shielding
+        else { // no shielding
           exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
           exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
 
@@ -222,8 +222,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
           rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
           rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
                           +(CEvd + CEclmb), nbr_pj->dvec );
-        }
-        else { /* NPT, iNPT or sNPT */
+        } else { /* NPT, iNPT or sNPT */
           /* for pressure coupling, terms not related to bond order
              derivatives are added directly into pressure vector/tensor */
 
@@ -362,8 +361,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
           rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
           rvec_ScaledAdd( workspace->forceReduction[froffset+j],
                           +(CEvd + CEclmb), nbr_pj->dvec );
-        }
-        else { // NPT, iNPT or sNPT
+        } else { // NPT, iNPT or sNPT
           /* for pressure coupling, terms not related to bond order derivatives
              are added directly into pressure vector/tensor */
           rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index cf89cf8095..a9c9d8ebfd 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -311,8 +311,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
       if (workspace->vlpex[j] >= 0) {
         vlpadj = 0;
         dSBO2 = prod_SBO - 1;
-      }
-      else{
+      } else {
         vlpadj = workspace->nlp[j];
         dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
       }
@@ -543,8 +542,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
                                     CEval8, p_ijk->dcos_di );
                     rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
                                     CEval8, p_ijk->dcos_dk );
-                  }
-                  else {
+                  } else {
                     /* terms not related to bond order derivatives are
                        added directly into forces and pressure vector/tensor */
                     rvec_Scale( force, CEval8, p_ijk->dcos_di );
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index 66acb6ea9a..d060b866d3 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -273,8 +273,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
         } else {
           reax->gp.vdw_type = 3;
         }
-      }
-      else {  // No shielding vdWaals parameters present
+      } else {  // No shielding vdWaals parameters present
         if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) {
           if (me == 0)
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
@@ -288,8 +287,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
           reax->gp.vdw_type = 2;
         }
       }
-    }
-    else{ // No Inner wall parameters present
+    } else { // No Inner wall parameters present
       if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
         if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
           if (me == 0)
@@ -642,8 +640,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
         reax->fbp[j][k][m][n].prm[0].p_cot1 = val;
         reax->fbp[n][m][k][j].prm[0].p_cot1 = val;
       }
-    }
-    else { /* This means the entry is of the form 0-X-Y-0 */
+    } else { /* This means the entry is of the form 0-X-Y-0 */
       if( k < reax->num_atom_types && m < reax->num_atom_types )
         for( p = 0; p < reax->num_atom_types; p++ )
           for( o = 0; o < reax->num_atom_types; o++ ) {
diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp
index dfcc9fd4ae..e5a8fa2e93 100644
--- a/src/USER-REAXC/reaxc_forces.cpp
+++ b/src/USER-REAXC/reaxc_forces.cpp
@@ -215,8 +215,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
     if( i < system->n ) {
       local = 1;
       cutoff = MAX( control->hbond_cut, control->bond_cut );
-    }
-    else {
+    } else {
       local = 0;
       cutoff = control->bond_cut;
     }
@@ -240,8 +239,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
         if( nbr_pj->d <= cutoff )
           flag = 1;
         else flag = 0;
-      }
-      else{
+      } else {
         nbr_pj->dvec[0] = atom_j->x[0] - atom_i->x[0];
         nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1];
         nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2];
@@ -249,8 +247,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
         if( nbr_pj->d <= SQR(cutoff) ) {
           nbr_pj->d = sqrt(nbr_pj->d);
           flag = 1;
-        }
-        else {
+        } else {
           flag = 0;
         }
       }
@@ -357,8 +354,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
       cutoff = control->nonb_cut;
       ++(*Htop);
       ihb = sbp_i->p_hbond;
-    }
-    else {
+    } else {
       local = 0;
       cutoff = control->bond_cut;
       ihb = -1;
diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp
index b44632ec29..6e4582364f 100644
--- a/src/USER-REAXC/reaxc_nonbonded.cpp
+++ b/src/USER-REAXC/reaxc_nonbonded.cpp
@@ -127,7 +127,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
           CEvd = dTap * e_vdW -
             Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
         }
-      else{ // no shielding
+      else { // no shielding
         exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
         exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
 
@@ -184,8 +184,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
       if( control->virial == 0 ) {
         rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
         rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
-      }
-      else { /* NPT, iNPT or sNPT */
+      } else { /* NPT, iNPT or sNPT */
         rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
 
         rvec_ScaledAdd( workspace->f[i], -1., temp );
@@ -297,8 +296,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
       if( control->virial == 0 ) {
         rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
         rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
-      }
-      else { // NPT, iNPT or sNPT
+      } else { // NPT, iNPT or sNPT
         rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
 
         rvec_ScaledAdd( workspace->f[i], -1., temp );
@@ -388,7 +386,7 @@ void LR_vdW_Coulomb( reax_system *system, storage *workspace,
       lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
         Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
     }
-  else{ // no shielding
+  else { // no shielding
     exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
     exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
 
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index 8a8de2707c..63a31b9577 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -291,10 +291,10 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/,
              out_control->line, INIT_DESC_LEN+1 );
   }
 
-  if( me != MASTER_NODE )
+  if (me != MASTER_NODE) {
     MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
               np * INIT_DESCS + me, mpi_data->world );
-  else{
+  } else {
     buffer_len = system->n * INIT_DESC_LEN;
     for( i = 0; i < np; ++i )
       if( i != MASTER_NODE ) {
@@ -344,8 +344,7 @@ int Init_Traj( reax_system *system, control_params *control,
   if( out_control->traj_method == REG_TRAJ) {
     if( system->my_rank == MASTER_NODE )
       out_control->strj = fopen( fname, "w" );
-  }
-  else {
+  } else {
     strcpy( msg, "init_traj: unknown trajectory option" );
     return FAILURE;
   }
@@ -540,10 +539,10 @@ int Write_Atoms( reax_system *system, control_params * /*control*/,
     strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 );
   }
 
-  if( me != MASTER_NODE )
+  if (me != MASTER_NODE) {
     MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
               np*ATOM_LINES+me, mpi_data->world );
-  else{
+  } else {
     buffer_len = system->n * line_len;
     for( i = 0; i < np; ++i )
       if( i != MASTER_NODE ) {
@@ -630,10 +629,10 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds,
     }
   }
 
-  if( me != MASTER_NODE )
+  i(f me != MASTER_NODE) {
     MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
               np*BOND_LINES+me, mpi_data->world );
-  else{
+  } else {
     buffer_len = my_bonds * line_len;
     for( i = 0; i < np; ++i )
       if( i != MASTER_NODE ) {
@@ -725,10 +724,10 @@ int Write_Angles( reax_system *system, control_params *control,
         }
     }
 
-  if( me != MASTER_NODE )
+  if (me != MASTER_NODE) {
     MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
               np*ANGLE_LINES+me, mpi_data->world );
-  else{
+  } else {
     buffer_len = my_angles * line_len;
     for( i = 0; i < np; ++i )
       if( i != MASTER_NODE ) {
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index bc844fdb1c..df51d1034c 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -143,8 +143,7 @@ void Valence_Angles( reax_system *system, control_params *control,
     if (workspace->vlpex[j] >= 0) {
       vlpadj = 0;
       dSBO2 = prod_SBO - 1;
-    }
-    else{
+    } else {
       vlpadj = workspace->nlp[j];
       dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
     }
@@ -359,8 +358,7 @@ void Valence_Angles( reax_system *system, control_params *control,
                   rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di );
                   rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
                   rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk );
-                }
-                else {
+                } else {
                   rvec_Scale( force, CEval8, p_ijk->dcos_di );
                   rvec_Add( workspace->f[i], force );
                   rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
diff --git a/src/region.cpp b/src/region.cpp
index c52c0181aa..6b49a2819b 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -174,8 +174,7 @@ int Region::surface(double x, double y, double z, double cutoff)
   if (!openflag) {
     if (interior) ncontact = surface_interior(xnear,cutoff);
     else ncontact = surface_exterior(xnear,cutoff);
-  }
-  else{
+  } else {
     // one of surface_int/ext() will return 0
     // so no need to worry about offset of contact indices
     ncontact = surface_exterior(xnear,cutoff) + surface_interior(xnear,cutoff);
diff --git a/src/region_block.cpp b/src/region_block.cpp
index eeca132378..e55c481189 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -308,7 +308,7 @@ int RegBlock::surface_exterior(double *x, double cutoff)
   //            could be edge or corner pt of block
   // do not add contact point if r >= cutoff
 
-  if (!openflag){
+  if (!openflag) {
     if (x[0] < xlo) xp = xlo;
     else if (x[0] > xhi) xp = xhi;
     else xp = x[0];
@@ -318,13 +318,12 @@ int RegBlock::surface_exterior(double *x, double cutoff)
     if (x[2] < zlo) zp = zlo;
     else if (x[2] > zhi) zp = zhi;
     else zp = x[2];
-  }
-  else{
+  } else {
     mindist = BIG;
     for (int i = 0; i < 6; i++){
       if (open_faces[i]) continue;
       dist = find_closest_point(i,x,xc,yc,zc);
-      if (dist < mindist){
+      if (dist < mindist) {
         xp = xc;
         yp = yc;
         zp = zc;
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 0bc567ff4f..7709c57aab 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -471,14 +471,14 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
       if (x[0] < lo) xp = lo;
       else if (x[0] > hi)       xp = hi;
       else xp = x[0];
-    }
+
+    } else {
 
     // closest point on curved surface
 
-    else {
       dr = r - radius;
       dr2 = dr*dr;
-      if (!open_faces[2]){
+      if (!open_faces[2]) {
         yp = c1 + del1*radius/r;
         zp = c2 + del2*radius/r;
         if (x[0] < lo) {
@@ -504,7 +504,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
         else d2 = dr2 + dx*dx;
         if (d2 < d2prev) {
           xp = lo;
-          if (r < radius){
+          if (r < radius) {
             yp = x[1];
             zp = x[2];
           }
@@ -565,11 +565,11 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
       if (x[1] < lo) yp = lo;
       else if (x[1] > hi) yp = hi;
       else yp = x[1];
-    }
+
+    } else {
 
     // closest point on curved surface
 
-    else {
       dr = r - radius;
       dr2 = dr*dr;
       if (!open_faces[2]){
@@ -659,25 +659,23 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
       if (x[2] < lo) zp = lo;
       else if (x[2] > hi) zp = hi;
       else zp = x[2];
-    }
+
+    } else {
 
     // closest point on curved surface
 
-    else {
       dr = r - radius;
       dr2 = dr*dr;
-      if (!open_faces[2]){
+      if (!open_faces[2]) {
         xp = c1 + del1*radius/r;
         yp = c2 + del2*radius/r;
         if (x[2] < lo) {
           dx = lo-x[2];
           zp = lo;
-        }
-        else if (x[2] > hi) {
+        } else if (x[2] > hi) {
           dx = x[2]-hi;
           zp = hi;
-        }
-        else {
+        } else {
           dx = 0;
           zp = x[2];
         }
@@ -795,17 +793,15 @@ void RegCylinder::variable_check()
 
 void RegCylinder::set_velocity_shape()
 {
-  if (axis == 'x'){
+  if (axis == 'x') {
     xcenter[0] = 0;
     xcenter[1] = c1;
     xcenter[2] = c2;
-  }
-  else if (axis == 'y'){
+  } else if (axis == 'y') {
     xcenter[0] = c1;
     xcenter[1] = 0;
     xcenter[2] = c2;
-  }
-  else{
+  } else {
     xcenter[0] = c1;
     xcenter[1] = c2;
     xcenter[2] = 0;
@@ -825,17 +821,15 @@ void RegCylinder::set_velocity_shape()
 void RegCylinder::velocity_contact_shape(double *vwall, double *xc)
 {
   double delx, dely, delz; // Displacement of contact point in x,y,z
-  if (axis == 'x'){
+  if (axis == 'x') {
     delx = 0;
     dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
     delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
-  }
-  else if (axis == 'y'){
+  } else if (axis == 'y') {
     delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
     dely = 0;
     delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
-  }
-  else{
+  } else {
     delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
     dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
     delz = 0;
@@ -843,6 +837,5 @@ void RegCylinder::velocity_contact_shape(double *vwall, double *xc)
   vwall[0] += delx/update->dt;
   vwall[1] += dely/update->dt;
   vwall[2] += delz/update->dt;
-  //printf ("R is %g, prev %g, velocity of wall at %g %g %g is %g %g %g\n",radius,rprev,xc[0],xc[1],xc[2],vwall[0],vwall[1],vwall[2]);
 }
 

From 2e7054113491bff61a2bc71af4d26cf15eb20338 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 14:49:28 -0500
Subject: [PATCH 125/405] consistent formatting: replace '}else' with '} else'

---
 src/KOKKOS/npair_kokkos.cpp                   | 10 +++++-----
 src/KOKKOS/npair_ssa_kokkos.cpp               |  4 ++--
 src/REPLICA/fix_neb.cpp                       |  2 +-
 src/USER-LB/fix_lb_fluid.cpp                  | 12 ++++++------
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp        |  2 +-
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp |  2 +-
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp |  6 +++---
 src/USER-MANIFOLD/manifold_gaussian_bump.cpp  |  8 ++++----
 src/USER-MANIFOLD/manifold_thylakoid.cpp      |  4 ++--
 src/USER-REAXC/reaxc_traj.cpp                 |  2 +-
 10 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 6f75e6cabc..88017c3f9d 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -383,7 +383,7 @@ void NeighborKokkosExecute<DeviceType>::
         if (which == 0){
           if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
           else n++;
-        }else if (minimum_image_check(delx,dely,delz)){
+        } else if (minimum_image_check(delx,dely,delz)){
           if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
           else n++;
         }
@@ -440,7 +440,7 @@ void NeighborKokkosExecute<DeviceType>::
             if (which == 0){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
-            }else if (minimum_image_check(delx,dely,delz)){
+            } else if (minimum_image_check(delx,dely,delz)){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
             }
@@ -567,7 +567,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
           if (which == 0){
             if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
             else n++;
-          }else if (minimum_image_check(delx,dely,delz)){
+          } else if (minimum_image_check(delx,dely,delz)){
             if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
             else n++;
           }
@@ -645,7 +645,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
             if (which == 0){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
-            }else if (minimum_image_check(delx,dely,delz)){
+            } else if (minimum_image_check(delx,dely,delz)){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
             }
@@ -738,7 +738,7 @@ void NeighborKokkosExecute<DeviceType>::
             if (which == 0){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
-            }else if (minimum_image_check(delx,dely,delz)){
+            } else if (minimum_image_check(delx,dely,delz)){
               if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
               else n++;
             }
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index ba941b8e54..d17e341f15 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -588,7 +588,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_locals_onePhase(const bool firstTr
                 if (which == 0){
                   if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
                   else n++;
-                }else if (minimum_image_check(delx,dely,delz)){
+                } else if (minimum_image_check(delx,dely,delz)){
                   if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
                   else n++;
                 }
@@ -715,7 +715,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_ghosts_onePhase(int workPhase) con
                 if (which == 0){
                   if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
                   else n++;
-                }else if (minimum_image_check(delx,dely,delz)){
+                } else if (minimum_image_check(delx,dely,delz)){
                   if(n<neigh_list.maxneighs) neighbors_i(n++) = j;
                   else n++;
                 }
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index dc86c70956..e1b1e46a53 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -302,7 +302,7 @@ void FixNEB::min_post_force(int /*vflag*/)
       int procFirst;
       procFirst=universe->root_proc[0];
       MPI_Bcast(&vIni,1,MPI_DOUBLE,procFirst,uworld);
-    }else {
+    } else {
       if (me == 0)
         MPI_Bcast(&vIni,1,MPI_DOUBLE,0,rootworld);
 
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 864bb02f3f..6f1dfc9982 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -1391,7 +1391,7 @@ satisfy the Courant condition.\n");
       K_0 = 2.57*(a_0 - 0.333333333333333);
     }
      dtoverdtcollision = dt_lb*6.0*viscosity/densityinit_real/dx_lb/dx_lb;
-  }else if(typeLB==2){
+  } else if(typeLB==2){
     expminusdtovertau=exp(-1.0/tau);
     Dcoeff=(1.0-(1.0-expminusdtovertau)*tau);
     namp = 2.0*kB*T/3.;
@@ -2019,7 +2019,7 @@ void FixLbFluid::equilibriumdist15(int xstart, int xend, int ystart, int yend, i
             (u_lb[i][j][k][0]*drhoz+u_lb[i][j][k][2]*drhox);
           Pyz = kappa_lb*drhoy*drhoz+(tau-0.5)*(1.0/3.0-dPdrho)*
             (u_lb[i][j][k][1]*drhoz+u_lb[i][j][k][2]*drhoy);
-        }else if(typeLB==2){
+        } else if(typeLB==2){
           Pxx = p0 + kappa_lb*(drhox*drhox - 0.5*grs)+tau*(1.0/3.0-dPdrho)*
             (3.0*u_lb[i][j][k][0]*drhox+u_lb[i][j][k][1]*drhoy+u_lb[i][j][k][2]*drhoz);
           Pyy = p0 + kappa_lb*(drhoy*drhoy - 0.5*grs)+tau*(1.0/3.0-dPdrho)*
@@ -2197,7 +2197,7 @@ void FixLbFluid::equilibriumdist19(int xstart, int xend, int ystart, int yend, i
             (u_lb[i][j][k][0]*drhoz+u_lb[i][j][k][2]*drhox);
           Pyz = kappa_lb*drhoy*drhoz+(tau-0.5)*(1.0/3.0-dPdrho)*
             (u_lb[i][j][k][1]*drhoz+u_lb[i][j][k][2]*drhoy);
-        }else if(typeLB==2){
+        } else if(typeLB==2){
           Pxx = p0 + kappa_lb*(drhox*drhox - 0.5*grs)+tau*(1.0/3.0-dPdrho)*
             (3.0*u_lb[i][j][k][0]*drhox+u_lb[i][j][k][1]*drhoy+u_lb[i][j][k][2]*drhoz);
           Pyy = p0 + kappa_lb*(drhoy*drhoy - 0.5*grs)+tau*(1.0/3.0-dPdrho)*
@@ -2488,7 +2488,7 @@ void FixLbFluid::update_periodic(int xstart, int xend, int ystart, int yend, int
 
             fnew[i][j][k][m] = f_lb[imod][jmod][kmod][m] + (feq[imod][jmod][kmod][m]-f_lb[imod][jmod][kmod][m])/tau;
           }
-        }else if(typeLB==2){
+        } else if(typeLB==2){
           for(m=0; m<numvel; m++){
             imod = i-e[m][0];
             jmod = j-e[m][1];
@@ -2718,7 +2718,7 @@ void FixLbFluid::update_full15(void)
      if(typeLB==1){
        update_periodic(1,subNbx-1,1,subNby-1,1,2);
        update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
-     }else if(typeLB==2){
+     } else if(typeLB==2){
        if(comm->myloc[2]==0){
          for(i=1; i<subNbx-1; i++){
            for(j=1;j<subNby-1;j++){
@@ -3074,7 +3074,7 @@ void FixLbFluid::update_full19(void)
     if(typeLB==1){
       update_periodic(1,subNbx-1,1,subNby-1,1,2);
       update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
-    }else if(typeLB==2){
+    } else if(typeLB==2){
       if(comm->myloc[2]==0){
         for(i=1; i<subNbx-1; i++){
           for(j=1;j<subNby-1;j++){
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index a950fffdf0..83dc751631 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -178,7 +178,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
 
     delete [] igroups;
 
-  }else error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
+  } else error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
 
   // error check on nbody
 
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 5c0215aa95..8b5cf6334c 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -159,7 +159,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
                         nevery, next_output);
       }
       argi += 2;
-    }else if (error_on_unknown_keyword) {
+    } else if (error_on_unknown_keyword) {
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 47a1d65bbd..877aa3baa7 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -115,13 +115,13 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
       got_temp = 1;
 
       argi += 4;
-    }else if (strcmp( arg[argi], "tchain" ) == 0) {
+    } else if (strcmp( arg[argi], "tchain" ) == 0) {
       if( argi+1 >= narg )
         error->all(FLERR,"Keyword 'tchain' needs 1 argument");
 
       mtchain = force->inumeric(FLERR, arg[argi+1]);
       argi += 2;
-    }else if (error_on_unknown_keyword) {
+    } else if (error_on_unknown_keyword) {
       char msg[2048];
       sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
       error->all(FLERR, msg);
@@ -354,7 +354,7 @@ void FixNVTManifoldRattle::nh_v_temp()
         v[i][2] *= factor_eta;
       }
     }
-  }else if (which == BIAS) {
+  } else if (which == BIAS) {
     for( int i = 0; i < nlocal; ++i ){
       if (mask[i] & groupbit) {
         temperature->remove_bias(i,v[i]);
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index 322f9671c2..91095d6b82 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -159,7 +159,7 @@ double manifold_gaussian_bump::g( const double *x )
   double x2 = dot(xf,xf);
   if (x2 < rc12) {
     return x[2] - gaussian_bump_x2( x2 );
-  }else if (x2 < rc22) {
+  } else if (x2 < rc22) {
     double rr = sqrt( x2 );
     double z_taper_func = lut_get_z( rr );
     return x[2] - z_taper_func;
@@ -183,7 +183,7 @@ void   manifold_gaussian_bump::n( const double *x, double *nn )
     factor /= (ll*ll);
     nn[0] = factor * x[0];
     nn[1] = factor * x[1];
-  }else if (x2 < rc22) {
+  } else if (x2 < rc22) {
     double rr = sqrt( x2 );
     double zp_taper_func = lut_get_zp( rr );
 
@@ -214,7 +214,7 @@ double manifold_gaussian_bump::g_and_n( const double *x, double *nn )
     nn[1] = factor * x[1];
 
     return x[2] - gb;
-  }else if (x2 < rc22) {
+  } else if (x2 < rc22) {
     double z_taper_func, zp_taper_func;
     double rr = sqrt( x2 );
     lut_get_z_and_zp( rr, z_taper_func, zp_taper_func );
@@ -362,7 +362,7 @@ void manifold_gaussian_bump::test_lut()
     double taper_z;
     if (xx <= rc1) {
             taper_z = gaussian_bump(xx);
-    }else if (xx < rc2) {
+    } else if (xx < rc2) {
             taper_z = lut_get_z( xx );
     } else {
             taper_z = 0.0;
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp
index 1c479ff25f..373a6cd4c7 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp
@@ -491,11 +491,11 @@ void manifold_thylakoid::set_domain( thyla_part *p, const std::vector<double> &l
     char msg[2048];
     sprintf(msg,"xlo >= xhi (%f >= %f)",lo[0],hi[0]);
     error->one(FLERR,msg);
-  }else if (lo[1] >= hi[1]) {
+  } else if (lo[1] >= hi[1]) {
     char msg[2048];
     sprintf(msg,"ylo >= yhi (%f >= %f)",lo[1],hi[1]);
     error->one(FLERR,msg);
-  }else if (lo[2] >= hi[2]) {
+  } else if (lo[2] >= hi[2]) {
     char msg[2048];
     sprintf(msg,"zlo >= zhi (%f >= %f)",lo[2],hi[2]);
     error->one(FLERR,msg);
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index 63a31b9577..946833afaa 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -629,7 +629,7 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds,
     }
   }
 
-  i(f me != MASTER_NODE) {
+  if (me != MASTER_NODE) {
     MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
               np*BOND_LINES+me, mpi_data->world );
   } else {

From 01163c9ae831c5fb34ca2fd6ee8707d0a4d14b78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 16:30:38 -0500
Subject: [PATCH 126/405] correct error in Purge.list for removed files of the
 REAX package

---
 src/Purge.list | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/Purge.list b/src/Purge.list
index 6cd8276419..8ea084960e 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -28,8 +28,8 @@ lmpinstalledpkgs.h
 pair_reax.cpp
 pair_reax.h
 pair_reax_fortran.h
-fix_bond_reax.cpp
-fix_bond_reax.h
+fix_reax_bonds.cpp
+fix_reax_bonds.h
 pair_meam.cpp
 pair_meam.h
 # renamed on 25 September 2018

From 6e866f82a788c98adaad1d5c61f54a38932e4140 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 16:31:44 -0500
Subject: [PATCH 127/405] correct typo (missing increment operator) in fix
 bond/react

---
 src/USER-MISC/fix_bond_react.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 600bb6a540..b9a8d58c41 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -2560,7 +2560,7 @@ void FixBondReact::update_everything()
         else {
           for (int j = 0; j < atom->num_improper[i]; j++) {
             int m = atom->map(atom->improper_atom2[i][j]);
-            if (m >= 0 && m < nlocal) delta_imprp;
+            if (m >= 0 && m < nlocal) delta_imprp++;
           }
         }
       }

From f25bfd5931157fb150e6613ba1d7d83afd0ab92b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 17:04:28 -0500
Subject: [PATCH 128/405] consistent formatting: replace "if( XXX )" with "if
 (XXX)"

---
 src/KOKKOS/fix_enforce2d_kokkos.cpp           |  12 +-
 src/KOKKOS/pair_reaxc_kokkos.cpp              |  50 +++----
 src/MANYBODY/pair_comb3.cpp                   |   4 +-
 src/MANYBODY/pair_lcbop.cpp                   |  32 ++---
 src/QEQ/fix_qeq_dynamic.cpp                   |   2 +-
 src/QEQ/fix_qeq_fire.cpp                      |   2 +-
 src/QEQ/fix_qeq_point.cpp                     |   2 +-
 src/QEQ/fix_qeq_shielded.cpp                  |   2 +-
 src/QEQ/fix_qeq_slater.cpp                    |   2 +-
 src/USER-DPD/nbin_ssa.cpp                     |  12 +-
 src/USER-MANIFOLD/fix_manifoldforce.cpp       |   2 +-
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp |  12 +-
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp |  20 +--
 src/USER-MANIFOLD/manifold_gaussian_bump.cpp  |   6 +-
 src/USER-MANIFOLD/manifold_thylakoid.cpp      |   4 +-
 src/USER-MISC/fix_rhok.cpp                    |  16 +--
 src/USER-MISC/pair_srp.cpp                    |   4 +-
 src/USER-OMP/pair_reaxc_omp.cpp               |   2 +-
 src/USER-OMP/reaxc_bond_orders_omp.cpp        |  22 ++--
 src/USER-OMP/reaxc_bonds_omp.cpp              |   4 +-
 src/USER-OMP/reaxc_forces_omp.cpp             |  26 ++--
 src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp     |   6 +-
 src/USER-OMP/reaxc_init_md_omp.cpp            |  18 +--
 src/USER-OMP/reaxc_multi_body_omp.cpp         |   8 +-
 src/USER-OMP/reaxc_nonbonded_omp.cpp          |   6 +-
 src/USER-OMP/reaxc_torsion_angles_omp.cpp     |   6 +-
 src/USER-OMP/reaxc_valence_angles_omp.cpp     |  16 +--
 src/USER-QUIP/pair_quip.cpp                   |   2 +-
 src/USER-REAXC/pair_reaxc.cpp                 |  10 +-
 src/USER-REAXC/reaxc_allocate.cpp             |  26 ++--
 src/USER-REAXC/reaxc_bond_orders.cpp          |  32 ++---
 src/USER-REAXC/reaxc_bonds.cpp                |   6 +-
 src/USER-REAXC/reaxc_control.cpp              | 122 +++++++++---------
 src/USER-REAXC/reaxc_ffield.cpp               |  10 +-
 src/USER-REAXC/reaxc_forces.cpp               |  60 ++++-----
 src/USER-REAXC/reaxc_hydrogen_bonds.cpp       |   6 +-
 src/USER-REAXC/reaxc_init_md.cpp              |  28 ++--
 src/USER-REAXC/reaxc_io_tools.cpp             |  16 +--
 src/USER-REAXC/reaxc_list.cpp                 |   2 +-
 src/USER-REAXC/reaxc_lookup.cpp               |   6 +-
 src/USER-REAXC/reaxc_multi_body.cpp           |   8 +-
 src/USER-REAXC/reaxc_nonbonded.cpp            |   6 +-
 src/USER-REAXC/reaxc_reset_tools.cpp          |  16 +--
 src/USER-REAXC/reaxc_system_props.cpp         |   2 +-
 src/USER-REAXC/reaxc_tool_box.cpp             |  12 +-
 src/USER-REAXC/reaxc_torsion_angles.cpp       |  26 ++--
 src/USER-REAXC/reaxc_traj.cpp                 |  56 ++++----
 src/USER-REAXC/reaxc_valence_angles.cpp       |  24 ++--
 src/USER-REAXC/reaxc_vector.cpp               |   2 +-
 src/VORONOI/compute_voronoi_atom.cpp          |  12 +-
 50 files changed, 394 insertions(+), 394 deletions(-)

diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index 26075b269c..f4f239123b 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -56,13 +56,13 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
   v = atomKK->k_v.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
 
-  if( atomKK->omega_flag )
+  if (atomKK->omega_flag)
     omega  = atomKK->k_omega.view<DeviceType>();
 
-  if( atomKK->angmom_flag )
+  if (atomKK->angmom_flag)
     angmom = atomKK->k_angmom.view<DeviceType>();
 
-  if( atomKK->torque_flag )
+  if (atomKK->torque_flag)
     torque = atomKK->k_torque.view<DeviceType>();
 
 
@@ -72,9 +72,9 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
   if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
 
   int flag_mask = 0;
-  if( atomKK->omega_flag ) flag_mask  |= 1;
-  if( atomKK->angmom_flag ) flag_mask |= 2;
-  if( atomKK->torque_flag ) flag_mask |= 4;
+  if (atomKK->omega_flag) flag_mask  |= 1;
+  if (atomKK->angmom_flag) flag_mask |= 2;
+  if (atomKK->torque_flag) flag_mask |= 4;
 
   copymode = 1;
   switch( flag_mask ){
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 6e0857e80d..22e3e6b28f 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -554,7 +554,7 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables()
 
   for( i = 0; i <= ntypes; ++i ) {
     for( j = i; j <= ntypes; ++j )
-      if( LR[i][j].n ) {
+      if (LR[i][j].n) {
         sfree( LR[i][j].y, "LR[i,j].y" );
         sfree( LR[i][j].H, "LR[i,j].H" );
         sfree( LR[i][j].vdW, "LR[i,j].vdW" );
@@ -1317,7 +1317,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N
 
     /* Cubic Spline Interpolation */
     int r = (int)(rij * t.inv_dx);
-    if( r == 0 )  ++r;
+    if (r == 0)  ++r;
     const F_FLOAT base = (double)(r+1) * t.dx;
     const F_FLOAT dif = rij - base;
 
@@ -2288,7 +2288,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder3, const int &ii)
   const F_FLOAT Clp = 2.0 * gp[15] * explp1 * (2.0 + vlpex);
   d_dDelta_lp[i] = Clp;
 
-  if( paramssing(itype).mass > 21.0 ) {
+  if (paramssing(itype).mass > 21.0) {
     nlp_temp = 0.5 * (paramssing(itype).valency_e - paramssing(itype).valency);
     d_Delta_lp_temp[i] = paramssing(itype).nlp_opt - nlp_temp;
   } else {
@@ -2578,13 +2578,13 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
   SBO = SBOp + (1.0 - prod_SBO) * (-d_Delta_boc[i] - p_val8 * vlpadj);
   dSBO1 = -8.0 * prod_SBO * ( d_Delta_boc[i] + p_val8 * vlpadj );
 
-  if( SBO <= 0.0 ) {
+  if (SBO <= 0.0) {
     SBO2 = 0.0;
     CSBO2 = 0.0;
-  } else if( SBO > 0.0 && SBO <= 1.0 ) {
+  } else if (SBO > 0.0 && SBO <= 1.0) {
     SBO2 = pow( SBO, p_val9 );
     CSBO2 = p_val9 * pow( SBO, p_val9 - 1.0 );
-  } else if( SBO > 1.0 && SBO < 2.0 ) {
+  } else if (SBO > 1.0 && SBO < 2.0) {
     SBO2 = 2.0 - pow( 2.0-SBO, p_val9 );
     CSBO2 = p_val9 * pow( 2.0 - SBO, p_val9 - 1.0 );
   } else {
@@ -2640,8 +2640,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
       // theta and derivatives
 
       cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
-      if( cos_theta > 1.0 ) cos_theta  = 1.0;
-      if( cos_theta < -1.0 ) cos_theta  = -1.0;
+      if (cos_theta > 1.0) cos_theta  = 1.0;
+      if (cos_theta < -1.0) cos_theta  = -1.0;
       theta = acos(cos_theta);
 
       const F_FLOAT inv_dists = 1.0 / (rij * rik);
@@ -2682,7 +2682,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
       theta_0 = theta_0*constPI/180.0;
 
       expval2theta  = exp( -p_val2 * (theta_0-theta)*(theta_0-theta) );
-      if( p_val1 >= 0 )
+      if (p_val1 >= 0)
         expval12theta = p_val1 * (1.0 - expval2theta);
       else // To avoid linear Me-H-Me angles (6/6/06)
         expval12theta = p_val1 * -expval2theta;
@@ -2910,8 +2910,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
       const F_FLOAT rik = sqrt(rsqik);
 
       cos_ijk = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
-      if( cos_ijk > 1.0 ) cos_ijk  = 1.0;
-      if( cos_ijk < -1.0 ) cos_ijk  = -1.0;
+      if (cos_ijk > 1.0) cos_ijk  = 1.0;
+      if (cos_ijk < -1.0) cos_ijk  = -1.0;
       theta_ijk = acos(cos_ijk);
 
       // dcos_ijk
@@ -2925,7 +2925,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
       }
 
       sin_ijk = sin( theta_ijk );
-      if( sin_ijk >= 0 && sin_ijk <= 1e-10 )
+      if (sin_ijk >= 0 && sin_ijk <= 1e-10)
         tan_ijk_i = cos_ijk / 1e-10;
       else if( sin_ijk <= 0 && sin_ijk >= -1e-10 )
         tan_ijk_i = -cos_ijk / 1e-10;
@@ -2952,8 +2952,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
         BOA_jl = bo_jl - thb_cut;
 
         cos_jil = -(delij[0]*deljl[0]+delij[1]*deljl[1]+delij[2]*deljl[2])/(rij*rjl);
-        if( cos_jil > 1.0 ) cos_jil  = 1.0;
-        if( cos_jil < -1.0 ) cos_jil  = -1.0;
+        if (cos_jil > 1.0) cos_jil  = 1.0;
+        if (cos_jil < -1.0) cos_jil  = -1.0;
         theta_jil = acos(cos_jil);
 
         // dcos_jil
@@ -2968,7 +2968,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
         }
 
         sin_jil = sin( theta_jil );
-        if( sin_jil >= 0 && sin_jil <= 1e-10 )
+        if (sin_jil >= 0 && sin_jil <= 1e-10)
           tan_jil_i = cos_jil / 1e-10;
         else if( sin_jil <= 0 && sin_jil >= -1e-10 )
           tan_jil_i = -cos_jil / 1e-10;
@@ -3008,21 +3008,21 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
         hnhe = rik * rjl * sin_ijk * cos_jil;
 
         poem = 2.0 * rik * rjl * sin_ijk * sin_jil;
-        if( poem < 1e-20 ) poem = 1e-20;
+        if (poem < 1e-20) poem = 1e-20;
 
         tel = SQR(rik) + SQR(rij) + SQR(rjl) - SQR(rlk) -
               2.0 * (rik * rij * cos_ijk - rik * rjl * cos_ijk * cos_jil + rij * rjl * cos_jil);
 
         arg = tel / poem;
-        if( arg >  1.0 ) arg =  1.0;
-        if( arg < -1.0 ) arg = -1.0;
+        if (arg >  1.0) arg =  1.0;
+        if (arg < -1.0) arg = -1.0;
 
         F_FLOAT sin_ijk_rnd = sin_ijk;
         F_FLOAT sin_jil_rnd = sin_jil;
 
-        if( sin_ijk >= 0 && sin_ijk <= 1e-10 ) sin_ijk_rnd = 1e-10;
+        if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10;
         else if( sin_ijk <= 0 && sin_ijk >= -1e-10 ) sin_ijk_rnd = -1e-10;
-        if( sin_jil >= 0 && sin_jil <= 1e-10 ) sin_jil_rnd = 1e-10;
+        if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10;
         else if( sin_jil <= 0 && sin_jil >= -1e-10 ) sin_jil_rnd = -1e-10;
 
         // dcos_omega_di
@@ -3196,7 +3196,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,E
 
   const int i = d_ilist[ii];
   const int itype = type(i);
-  if( paramssing(itype).p_hbond != 1 ) return;
+  if (paramssing(itype).p_hbond != 1) return;
 
   const X_FLOAT xtmp = x(i,0);
   const X_FLOAT ytmp = x(i,1);
@@ -3216,7 +3216,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,E
     const int j_index = jj - j_start;
     const F_FLOAT bo_ij = d_BO(i,j_index);
 
-    if( paramssing(jtype).p_hbond == 2 && bo_ij >= HB_THRESHOLD ) {
+    if (paramssing(jtype).p_hbond == 2 && bo_ij >= HB_THRESHOLD) {
       hblist[top] = jj;
       top ++;
     }
@@ -3256,8 +3256,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,E
 
       // theta and derivatives
       cos_theta = (delij[0]*delik[0]+delij[1]*delik[1]+delij[2]*delik[2])/(rij*rik);
-      if( cos_theta > 1.0 ) cos_theta  = 1.0;
-      if( cos_theta < -1.0 ) cos_theta  = -1.0;
+      if (cos_theta > 1.0) cos_theta  = 1.0;
+      if (cos_theta < -1.0) cos_theta  = -1.0;
       theta = acos(cos_theta);
 
       const F_FLOAT inv_dists = 1.0 / (rij * rik);
@@ -3475,7 +3475,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
     // Stabilisation terminal triple bond
     F_FLOAT estriph = 0.0;
 
-    if( BO_i >= 1.00 ) {
+    if (BO_i >= 1.00) {
       if( gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) ||
                          (jmass == 12.0000 && imass == 15.9990) ) {
         const F_FLOAT exphu = exp(-gp[7] * SQR(BO_i - 2.50) );
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 106b83eeba..8e7a59d15f 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -1250,7 +1250,7 @@ void PairComb3::compute(int eflag, int vflag)
 
         // torsion: i-j-k-l: apply to all C-C bonds
 
-        if( params[iparam_ij].tor_flag != 0 ) {
+        if (params[iparam_ij].tor_flag != 0) {
           srmu = vec3_dot(delrj,delrk)/(sqrt(rsq1*rsq2));
           srmu = sqrt(1.0-srmu*srmu);
 
@@ -2578,7 +2578,7 @@ void PairComb3::tables()
         rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
 
         // radius check: outer radius vs. sigma
-        if( rvdw[0][inty] > rvdw[1][inty] )
+        if (rvdw[0][inty] > rvdw[1][inty])
           error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
 
         rrc[0] = rvdw[1][inty];
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 88477e48f3..7d683e8ed8 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -402,7 +402,7 @@ void PairLCBOP::FSR(int eflag, int /*vflag*/)
       r_sq = delx*delx + dely*dely + delz*delz;
       rijmag = sqrt(r_sq);
       f_c_ij = f_c( rijmag,r_1,r_2,&df_c_ij );
-      if( f_c_ij <= TOL ) continue;
+      if (f_c_ij <= TOL) continue;
 
       VR = A*exp(-alpha*rijmag);
       dVRdi = -alpha*VR;
@@ -502,10 +502,10 @@ void PairLCBOP::FLR(int eflag, int /*vflag*/)
       df_c_ij = -df_c_ij;
       // derivative may be inherited from previous call, see f_c_LR definition
       f_c_ij *= f_c_LR( rijmag, r_1_LR, r_2_LR, &df_c_ij );
-      if( f_c_ij <= TOL ) continue;
+      if (f_c_ij <= TOL) continue;
 
       V = dVdi = 0;
-      if( rijmag<r_0 ) {
+      if (rijmag<r_0) {
         double exp_part = exp( -lambda_1*(rijmag-r_0) );
         V = eps_1*( exp_part*exp_part - 2*exp_part) + v_1;
         dVdi = 2*eps_1*lambda_1*exp_part*( 1-exp_part );
@@ -553,7 +553,7 @@ void PairLCBOP::FNij( int i, int j, double factor, double **f, int vflag_atom )
       rik[1] = x[atomi][1]-x[atomk][1];
       rik[2] = x[atomi][2]-x[atomk][2];
       double riksq = (rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]);
-      if( riksq > r_1*r_1 ) { // &&  riksq < r_2*r_2, if second condition not fulfilled neighbor would not be in the list
+      if (riksq > r_1*r_1) { // &&  riksq < r_2*r_2, if second condition not fulfilled neighbor would not be in the list
         double rikmag = sqrt(riksq);
         double df_c_ik;
         f_c( rikmag, r_1, r_2, &df_c_ik );
@@ -598,7 +598,7 @@ void PairLCBOP::FMij( int i, int j, double factor, double **f, int vflag_atom )
       double Fx = 1-f_c_LR(Nki, 2,3,&dF);
       dF = -dF;
 
-      if( df_c_ik > TOL ) {
+      if (df_c_ik > TOL) {
         double factor2 = factor*df_c_ik*Fx;
         // F = factor2*(-grad rikmag)
         // grad_i rikmag =  \vec{rik} /rikmag
@@ -613,7 +613,7 @@ void PairLCBOP::FMij( int i, int j, double factor, double **f, int vflag_atom )
         if (vflag_atom) v_tally2(atomi,atomk,fpair,rik);
       }
 
-      if( dF > TOL ) {
+      if (dF > TOL) {
         double factor2 = factor*f_c_ik*dF;
         FNij( atomk, atomi, factor2, f, vflag_atom );
       }
@@ -676,12 +676,12 @@ double PairLCBOP::bondorder(int i, int j, double rij[3],
       double num_Nconj = ( Nij+1 )*( Nji+1 )*( Nij_el+Nji_el ) - 4*( Nij+Nji+2);
       double den_Nconj = Nij*( 3-Nij )*( Nji+1 ) + Nji*( 3-Nji )*( Nij+1 ) + eps;
       Nconj = num_Nconj / den_Nconj;
-      if( Nconj <= 0 ) {
+      if (Nconj <= 0) {
         Nconj = 0;
         dNconj_dNij = 0;
         dNconj_dNji = 0;
         dNconj_dNel = 0;
-      } else if( Nconj >= 1 ) {
+      } else if (Nconj >= 1) {
         Nconj = 1;
         dNconj_dNij = 0;
         dNconj_dNji = 0;
@@ -703,21 +703,21 @@ double PairLCBOP::bondorder(int i, int j, double rij[3],
     Fij_conj = F_conj( Nij, Nji, Nconj, &dF_dNij, &dF_dNji, &dF_dNconj );
 
     /*forces for Nij*/
-    if( 3-Nij > TOL ) {
+    if (3-Nij > TOL) {
       double factor = -VA*0.5*( dF_dNij + dF_dNconj*( dNconj_dNij + dNconj_dNel*dNij_el_dNij ) );
       FNij( i, j, factor, f, vflag_atom );
     }
     /*forces for Nji*/
-    if( 3-Nji > TOL ) {
+    if (3-Nji > TOL) {
       double factor = -VA*0.5*( dF_dNji + dF_dNconj*( dNconj_dNji + dNconj_dNel*dNji_el_dNji ) );
       FNij( j, i, factor, f, vflag_atom );
     }
     /*forces for Mij*/
-    if( 3-Mij > TOL ) {
+    if (3-Mij > TOL) {
       double factor = -VA*0.5*( dF_dNconj*dNconj_dNel*dNij_el_dMij );
       FMij( i, j, factor, f, vflag_atom );
     }
-    if( 3-Mji > TOL ) {
+    if (3-Mji > TOL) {
       double factor = -VA*0.5*( dF_dNconj*dNconj_dNel*dNji_el_dMji );
       FMij( j, i, factor, f, vflag_atom );
     }
@@ -900,14 +900,14 @@ double PairLCBOP::gSpline( double x, double *dgdc ) {
 /* ---------------------------------------------------------------------- */
 
 double PairLCBOP::hSpline( double x, double *dhdx ) {
-  if( x < -d ) {
+  if (x < -d) {
       double z = kappa*( x+d );
       double y = pow(z, 10.0);
       double w = pow( 1+y, -0.1 );
       *dhdx = kappa*L*w/(1+y);
       return L*( 1 + z*w );
     }
-    if( x > d ) {
+    if (x > d) {
       *dhdx = R_1;
       return R_0 + R_1*( x-d );
     }
@@ -941,13 +941,13 @@ double PairLCBOP::F_conj( double N_ij, double N_ji, double N_conj_ij, double *dF
   double dF_0_dx = 0, dF_0_dy = 0;
   double dF_1_dx = 0, dF_1_dy = 0;
   double l, r;
-  if( N_conj_ij < 1 ) {
+  if (N_conj_ij < 1) {
     l = (1-y)* (1-x);   r = ( f0.f_00 + x*     x*   f0.f_x_10   + y*     y*   f0.f_y_01 );    F_0 += l*r;   dF_0_dx += -(1-y)*r +l*2*x*    f0.f_x_10;    dF_0_dy += -(1-x)*r +l*2*y*    f0.f_y_01;
     l = (1-y)*  x;      r = ( f0.f_10 + (1-x)*(1-x)*f0.f_x_00   + y*     y*   f0.f_y_11 );    F_0 += l*r;   dF_0_dx +=  (1-y)*r -l*2*(1-x)*f0.f_x_00;    dF_0_dy += -x*    r +l*2*y*    f0.f_y_11;
     l = y*     (1-x);   r = ( f0.f_01 + x*     x*   f0.f_x_11   + (1-y)*(1-y)*f0.f_y_00 );    F_0 += l*r;   dF_0_dx += -y*    r +l*2*x*    f0.f_x_11;    dF_0_dy +=  (1-x)*r -l*2*(1-y)*f0.f_y_00;
     l = y*      x;      r = ( f0.f_11 + (1-x)*(1-x)*f0.f_x_01   + (1-y)*(1-y)*f0.f_y_10 );    F_0 += l*r;   dF_0_dx +=  y*    r -l*2*(1-x)*f0.f_x_01;    dF_0_dy +=  x*    r -l*2*(1-y)*f0.f_y_10;
   }
-  if( N_conj_ij > 0 ) {
+  if (N_conj_ij > 0) {
     l = (1-y)* (1-x);   r = ( f0.f_00 + x*     x*   f1.f_x_10   + y*     y*   f1.f_y_01 );    F_1 += l*r;   dF_1_dx += -(1-y)*r +l*2*x*    f1.f_x_10;    dF_1_dy += -(1-x)*r +l*2*y*    f1.f_y_01;
     l = (1-y)*  x;      r = ( f1.f_10 + (1-x)*(1-x)*f1.f_x_00   + y*     y*   f1.f_y_11 );    F_1 += l*r;   dF_1_dx +=  (1-y)*r -l*2*(1-x)*f1.f_x_00;    dF_1_dy += -x*    r +l*2*y*    f1.f_y_11;
     l = y*     (1-x);   r = ( f1.f_01 + x*     x*   f1.f_x_11   + (1-y)*(1-y)*f1.f_y_00 );    F_1 += l*r;   dF_1_dx += -y*    r +l*2*x*    f1.f_x_11;    dF_1_dy +=  (1-x)*r -l*2*(1-y)*f1.f_y_00;
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index f496c7e6c0..1f1dd966f5 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -251,7 +251,7 @@ int FixQEqDynamic::pack_forward_comm(int n, int *list, double *buf,
 {
   int m=0;
 
-  if( pack_flag == 1 )
+  if (pack_flag == 1)
     for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
   else if( pack_flag == 2 )
     for(m = 0; m < n; m++) buf[m] = qf[list[m]];
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 83c9907f1b..a8591c2b9b 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -315,7 +315,7 @@ int FixQEqFire::pack_forward_comm(int n, int *list, double *buf,
 {
   int m = 0;
 
-  if( pack_flag == 1 )
+  if (pack_flag == 1)
     for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
   else if( pack_flag == 2 )
     for(m = 0; m < n; m++) buf[m] = qf[list[m]];
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index db2d800c06..2afedbaa69 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -75,7 +75,7 @@ void FixQEqPoint::pre_force(int /*vflag*/)
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
 
   init_matvec();
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 88cd1ab3ad..1c59474b47 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -119,7 +119,7 @@ void FixQEqShielded::pre_force(int /*vflag*/)
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
 
   init_matvec();
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 81fdc73241..68edbd80f7 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -116,7 +116,7 @@ void FixQEqSlater::pre_force(int /*vflag*/)
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
 
   init_matvec();
diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp
index 4c57a8e70f..dcd434cb4a 100644
--- a/src/USER-DPD/nbin_ssa.cpp
+++ b/src/USER-DPD/nbin_ssa.cpp
@@ -147,12 +147,12 @@ int NBinSSA::coord2ssaAIR(const double *x)
   if(iz < 0){
     return -1;
   } else if(iz == 0){
-    if( iy<0 ) return -1; // bottom left/middle/right
-    if( (iy==0) && (ix<0)  ) return -1; // left atoms
-    if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms
-    if( (iy==0) && (ix>0)  ) return 2; // Right atoms
-    if( (iy>0)  && (ix==0) ) return 1; // Top-middle atoms
-    if( (iy>0)  && (ix!=0) ) return 3; // Top-right and top-left atoms
+    if (iy<0) return -1; // bottom left/middle/right
+    if ((iy==0) && (ix<0) ) return -1; // left atoms
+    if ((iy==0) && (ix==0)) return 0; // Locally owned atoms
+    if ((iy==0) && (ix>0) ) return 2; // Right atoms
+    if ((iy>0)  && (ix==0)) return 1; // Top-middle atoms
+    if ((iy>0)  && (ix!=0)) return 3; // Top-right and top-left atoms
   } else { // iz > 0
     if((ix==0) && (iy==0)) return 4; // Back atoms
     if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms
diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp
index f792dc9886..00293bfec7 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.cpp
+++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp
@@ -89,7 +89,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) :
 
   double *params = ptr_m->params;
   for( int i = 0; i < nvars; ++i ){
-    if( was_var( arg[i+4] ) )
+    if (was_var( arg[i+4] ))
       error->all(FLERR,"Equal-style variables not allowed with fix manifoldforce");
 
     // Use force->numeric to trigger an error if arg is not a number.
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 8b5cf6334c..e86b3c97ea 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -182,9 +182,9 @@ FixNVEManifoldRattle::~FixNVEManifoldRattle()
     delete [] tstrs;
   }
 
-  if( tvars  ) delete [] tvars;
-  if( tstyle ) delete [] tstyle;
-  if( is_var ) delete [] is_var;
+  if (tvars ) delete [] tvars;
+  if (tstyle) delete [] tstyle;
+  if (is_var) delete [] is_var;
 }
 
 
@@ -261,7 +261,7 @@ int FixNVEManifoldRattle::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  if( nevery > 0 ) mask |= END_OF_STEP;
+  if (nevery > 0) mask |= END_OF_STEP;
 
   return mask;
 }
@@ -322,7 +322,7 @@ int FixNVEManifoldRattle::dof(int /*igroup*/)
   // Make sure that, if there is just no or one atom, no dofs are subtracted,
   // since for the first atom already 3 dofs are subtracted because of the
   // centre of mass corrections:
-  if( dofs <= 1 ) dofs = 0;
+  if (dofs <= 1) dofs = 0;
   stats.dofs_removed = dofs;
 
   return dofs;
@@ -549,7 +549,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v,
     res = infnorm<4>(R);
     ++iters;
 
-    if( (res < tolerance) || (iters >= max_iter) ) break;
+    if ((res < tolerance) || (iters >= max_iter)) break;
 
     // Update nn and g.
     gg = ptr_m->g(x);
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 877aa3baa7..1e9d0015f1 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -105,7 +105,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
   while( argi < narg )
   {
     if (strcmp( arg[argi], "temp") == 0) {
-      if( argi+3 >= narg )
+      if (argi+3 >= narg)
         error->all(FLERR,"Keyword 'temp' needs 3 arguments");
 
       t_start  = force->numeric(FLERR, arg[argi+1]);
@@ -116,7 +116,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
 
       argi += 4;
     } else if (strcmp( arg[argi], "tchain" ) == 0) {
-      if( argi+1 >= narg )
+      if (argi+1 >= narg)
         error->all(FLERR,"Keyword 'tchain' needs 1 argument");
 
       mtchain = force->inumeric(FLERR, arg[argi+1]);
@@ -158,7 +158,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
                "does not exist");
   }
   temperature = modify->compute[icompute];
-  if( temperature->tempbias ) which = BIAS;
+  if (temperature->tempbias) which = BIAS;
   else                        which = NOBIAS;
 
   // Set t_freq from t_period
@@ -184,13 +184,13 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
 FixNVTManifoldRattle::~FixNVTManifoldRattle()
 {
   // Deallocate heap-allocated objects.
-  if( eta )        delete[] eta;
-  if( eta_dot )    delete[] eta_dot;
-  if( eta_dotdot ) delete[] eta_dotdot;
-  if( eta_mass )   delete[] eta_mass;
+  if (eta)        delete[] eta;
+  if (eta_dot)    delete[] eta_dot;
+  if (eta_dotdot) delete[] eta_dotdot;
+  if (eta_mass)   delete[] eta_mass;
 
   modify->delete_compute(id_temp);
-  if( id_temp )    delete[] id_temp;
+  if (id_temp)    delete[] id_temp;
 }
 
 
@@ -201,7 +201,7 @@ int FixNVTManifoldRattle::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  if( nevery > 0 ) mask |= END_OF_STEP;
+  if (nevery > 0) mask |= END_OF_STEP;
 
   return mask;
 }
@@ -222,7 +222,7 @@ void FixNVTManifoldRattle::init()
                "does not exist");
   }
   temperature = modify->compute[icompute];
-  if( temperature->tempbias ) which = BIAS;
+  if (temperature->tempbias) which = BIAS;
   else                        which = NOBIAS;
 
 }
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index 91095d6b82..c40f3c73bb 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -139,8 +139,8 @@ manifold_gaussian_bump::manifold_gaussian_bump(class LAMMPS* lmp,
 
 manifold_gaussian_bump::~manifold_gaussian_bump()
 {
-  if( lut_z  ) delete lut_z;
-  if( lut_zp ) delete lut_zp;
+  if (lut_z ) delete lut_z;
+  if (lut_zp) delete lut_zp;
 }
 
 
@@ -349,7 +349,7 @@ void manifold_gaussian_bump::lut_get_z_and_zp( double rr, double &zz,
 void manifold_gaussian_bump::test_lut()
 {
   double x[3], nn[3];
-  if( comm->me != 0 ) return;
+  if (comm->me != 0) return;
 
   FILE *fp = fopen( "test_lut_gaussian.dat", "w" );
   double dx = 0.1;
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp
index 373a6cd4c7..530e0a876d 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp
@@ -123,7 +123,7 @@ thyla_part *manifold_thylakoid::get_thyla_part( const double *x, int * /*err_fla
   for( std::size_t i = 0; i < parts.size(); ++i ){
     thyla_part *p = parts[i];
     if (is_in_domain(p,x)) {
-      if( idx != NULL ) *idx = i;
+      if (idx != NULL) *idx = i;
       return p;
     }
   }
@@ -515,7 +515,7 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x )
           (x[1] >= part->ylo) && (x[1] <= part->yhi) &&
           (x[2] >= part->zlo) && (x[2] <= part->zhi);
 
-  if( !domain_ok ) return false;
+  if (!domain_ok) return false;
 
   // From here on out, domain is ok.
 
diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp
index 78d63b79a8..6a6e71ebaa 100644
--- a/src/USER-MISC/fix_rhok.cpp
+++ b/src/USER-MISC/fix_rhok.cpp
@@ -52,7 +52,7 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
   if (lmp->citeme) lmp->citeme->add(cite_fix_rhok);
 
   // Check arguments
-  if( inArgc != 8 )
+  if (inArgc != 8)
     error->all(FLERR,"Illegal fix rhoKUmbrella command" );
 
   // Set up fix flags
@@ -104,7 +104,7 @@ void
 FixRhok::init()
 {
   // RESPA boilerplate
-  if( strcmp( update->integrate_style, "respa" ) == 0 )
+  if (strcmp( update->integrate_style, "respa" ) == 0)
     mNLevelsRESPA = ((Respa *) update->integrate)->nlevels;
 
   // Count the number of affected particles
@@ -112,7 +112,7 @@ FixRhok::init()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
-    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+    if (mask[i] & groupbit) {          // ...only those affected by this fix
       nThisLocal++;
     }
   }
@@ -125,7 +125,7 @@ FixRhok::init()
 void
 FixRhok::setup( int inVFlag )
 {
-  if( strcmp( update->integrate_style, "verlet" ) == 0 )
+  if (strcmp( update->integrate_style, "verlet" ) == 0)
     post_force( inVFlag );
   else
     {
@@ -157,7 +157,7 @@ FixRhok::post_force( int /*inVFlag*/ )
   mRhoKLocal[1] = 0.0;
 
   for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
-    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+    if (mask[i] & groupbit) {          // ...only those affected by this fix
 
       // rho_k = sum_i exp( - i k.r_i )
       mRhoKLocal[0] += cos( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] );
@@ -180,7 +180,7 @@ FixRhok::post_force( int /*inVFlag*/ )
                       + mRhoKGlobal[1]*mRhoKGlobal[1] );
 
   for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
-    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+    if (mask[i] & groupbit) {          // ...only those affected by this fix
 
       // Calculate forces
       // U = kappa/2 ( |rho_k| - rho_k^0 )^2
@@ -208,7 +208,7 @@ FixRhok::post_force( int /*inVFlag*/ )
 void
 FixRhok::post_force_respa( int inVFlag, int inILevel, int /*inILoop*/ )
 {
-  if( inILevel == mNLevelsRESPA - 1 )
+  if (inILevel == mNLevelsRESPA - 1)
     post_force( inVFlag );
 }
 
@@ -233,7 +233,7 @@ FixRhok::compute_scalar()
 double
 FixRhok::compute_vector( int inI )
 {
-  if( inI == 0 )
+  if (inI == 0)
     return mRhoKGlobal[0];   // Real part
   else if( inI == 1 )
     return mRhoKGlobal[1];   // Imagniary part
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index 97b3aa6c43..8f34e846c5 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -197,7 +197,7 @@ void PairSRP::compute(int eflag, int vflag)
         j = jlist[jj];
 
         // enforce 1-2 exclusions
-        if( (sbmask(j) & exclude) )
+        if ((sbmask(j) & exclude))
           continue;
 
         j &= NEIGHMASK;
@@ -274,7 +274,7 @@ void PairSRP::compute(int eflag, int vflag)
         j = jlist[jj];
 
         // enforce 1-2 exclusions
-        if( (sbmask(j) & exclude) )
+        if ((sbmask(j) & exclude))
           continue;
 
         j &= NEIGHMASK;
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index 7a42ef9054..da16ee518b 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -218,7 +218,7 @@ void PairReaxCOMP::compute(int eflag, int vflag)
   write_reax_lists();
 
   // timing for filling in the reax lists
-  if( comm->me == 0 ) {
+  if (comm->me == 0) {
     t_end = MPI_Wtime();
     data->timing.nbrs = t_end - t_start;
   }
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 12186c2645..7edc593aa2 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -171,7 +171,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
 
     rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
 
-    if( system->pair_ptr->vflag_atom ) {
+    if (system->pair_ptr->vflag_atom) {
       rvec_Scale(fk_tmp, -1.0, temp);
       rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
 
@@ -201,7 +201,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
 
     rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
 
-    if( system->pair_ptr->vflag_atom ) {
+    if (system->pair_ptr->vflag_atom) {
       rvec_Scale(fk_tmp, -1.0, temp);
       rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
 
@@ -313,7 +313,7 @@ void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj,
     rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
 
     /* pressure */
-    if( k != i ) {
+    if (k != i) {
       ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i)
       rvec_iMultiply( ext_press, rel_box, temp );
       rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
@@ -493,7 +493,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
         if( i < j || workspace->bond_mark[j] > 3) {
           twbp = &( system->reax_param.tbp[type_i][type_j] );
 
-          if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) {
+          if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) {
             bo_ij->C1dbo = 1.000000;
             bo_ij->C2dbo = 0.000000;
             bo_ij->C3dbo = 0.000000;
@@ -515,7 +515,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
             Deltap_boc_j = workspace->Deltap_boc[j];
 
             /* on page 1 */
-            if( twbp->ovc >= 0.001 ) {
+            if (twbp->ovc >= 0.001) {
               /* Correction for overcoordination */
               exp_p1i = exp( -p_boc1 * Deltap_i );
               exp_p2i = exp( -p_boc2 * Deltap_i );
@@ -556,7 +556,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
               Cf1_ij = Cf1_ji = 0.0;
             }
 
-            if( twbp->v13cor >= 0.001 ) {
+            if (twbp->v13cor >= 0.001) {
               /* Correction for 1-3 bond orders */
               exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
                             Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5);
@@ -607,13 +607,13 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
           }
 
           /* neglect bonds that are < 1e-10 */
-          if( bo_ij->BO < 1e-10 )
+          if (bo_ij->BO < 1e-10)
             bo_ij->BO = 0.0;
-          if( bo_ij->BO_s < 1e-10 )
+          if (bo_ij->BO_s < 1e-10)
             bo_ij->BO_s = 0.0;
-          if( bo_ij->BO_pi < 1e-10 )
+          if (bo_ij->BO_pi < 1e-10)
             bo_ij->BO_pi = 0.0;
-          if( bo_ij->BO_pi2 < 1e-10 )
+          if (bo_ij->BO_pi2 < 1e-10)
             bo_ij->BO_pi2 = 0.0;
 
           workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO
@@ -705,7 +705,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
       workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]);
       workspace->dDelta_lp[j] = workspace->Clp[j];
 
-      if( sbp_j->mass > 21.0 ) {
+      if (sbp_j->mass > 21.0) {
         workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency);
         workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
         workspace->dDelta_lp_temp[j] = 0.;
diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp
index c7f7e8f853..5160c6f55d 100644
--- a/src/USER-OMP/reaxc_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_bonds_omp.cpp
@@ -99,9 +99,9 @@ void BondsOMP( reax_system *system, control_params * /* control */,
     for (pj = start_i; pj < end_i; ++pj) {
       j = bonds->select.bond_list[pj].nbr;
 
-      if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id ) continue;
+      if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) continue;
 
-      if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) {
+      if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) {
         if (system->my_atoms[j].x[2] <  system->my_atoms[i].x[2]) continue;
         if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
             system->my_atoms[j].x[1] <  system->my_atoms[i].x[1]) continue;
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 9cd0130516..80741a46a8 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -64,7 +64,7 @@ void Init_Force_FunctionsOMP( control_params *control )
   Interaction_Functions[2] = Atom_EnergyOMP; //Dummy_Interaction;
   Interaction_Functions[3] = Valence_AnglesOMP; //Dummy_Interaction;
   Interaction_Functions[4] = Torsion_AnglesOMP; //Dummy_Interaction;
-  if( control->hbond_cut > 0 )
+  if (control->hbond_cut > 0)
     Interaction_Functions[5] = Hydrogen_BondsOMP;
   else Interaction_Functions[5] = Dummy_Interaction;
   Interaction_Functions[6] = Dummy_Interaction; //empty
@@ -113,7 +113,7 @@ void Compute_NonBonded_ForcesOMP( reax_system *system, control_params *control,
   startTimeBase = MPI_Wtime();
 #endif
 
-  if( control->tabulate == 0 )
+  if (control->tabulate == 0)
     vdW_Coulomb_Energy_OMP( system, control, data, workspace,
                             lists, out_control );
   else
@@ -275,7 +275,7 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list
   {
 
   /* bond list */
-  if( N > 0 ) {
+  if (N > 0) {
     bonds = *lists + BONDS;
 
 #if defined(_OPENMP)
@@ -284,11 +284,11 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list
     for( i = 0; i < N; ++i ) {
       system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);
 
-      if( i < N-1 )
+      if (i < N-1)
         comp = Start_Index(i+1, bonds);
       else comp = bonds->num_intrs;
 
-      if( End_Index(i, bonds) > comp ) {
+      if (End_Index(i, bonds) > comp) {
         fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
                  step, i, End_Index(i,bonds), comp );
         MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -298,7 +298,7 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list
 
 
   /* hbonds list */
-  if( numH > 0 ) {
+  if (numH > 0) {
     hbonds = *lists + HBONDS;
 
 #if defined(_OPENMP)
@@ -306,15 +306,15 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list
 #endif
     for( i = 0; i < n; ++i ) {
       Hindex = system->my_atoms[i].Hindex;
-      if( Hindex > -1 ) {
+      if (Hindex > -1) {
         system->my_atoms[i].num_hbonds =
           (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS ));
 
-        if( Hindex < numH-1 )
+        if (Hindex < numH-1)
           comp = Start_Index(Hindex+1, hbonds);
         else comp = hbonds->num_intrs;
 
-        if( End_Index(Hindex, hbonds) > comp ) {
+        if (End_Index(Hindex, hbonds) > comp) {
           fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n",
                   step, Hindex, End_Index(Hindex,hbonds), comp );
           MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -402,7 +402,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
 // #pragma omp critical
 //      {
 //        btop_i = End_Index(i, bonds);
-//        if( BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp) ) {
+//        if (BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp)) {
 //             num_bonds++;
 //             btop_i++;
 //             Set_End_Index(i, btop_i, bonds);
@@ -418,19 +418,19 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
         double BO, BO_s, BO_pi, BO_pi2;
         double bo_cut = control->bo_cut;
 
-        if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) {
+        if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
           C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 );
           BO_s = (1.0 + bo_cut) * exp( C12 );
         }
         else BO_s = C12 = 0.0;
 
-        if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) {
+        if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) {
           C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 );
           BO_pi = exp( C34 );
         }
         else BO_pi = C34 = 0.0;
 
-        if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) {
+        if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) {
           C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 );
           BO_pi2= exp( C56 );
         }
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
index 85380efd89..7acf26262e 100644
--- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
@@ -110,7 +110,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control,
   //  for( j = 0; j < system->n; ++j )
   for( j = ifrom; j < ito; ++j ) {
     /* j has to be of type H */
-    if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) {
+    if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) {
       /*set j's variables */
       type_j     = system->my_atoms[j].type;
       start_j    = Start_Index(j, bonds);
@@ -146,7 +146,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control,
           pbond_ij = &( bonds->select.bond_list[pi] );
           i = pbond_ij->nbr;
 
-          if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) {
+          if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) {
             bo_ij = &(pbond_ij->bo_data);
             type_i = system->my_atoms[i].type;
             if(type_i < 0) continue;
@@ -179,7 +179,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control,
             /* hydrogen bond forces */
             bo_ij->Cdbo += CEhb1; // dbo term
 
-            if( control->virial == 0 ) {
+            if (control->virial == 0) {
               // dcos terms
               rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di );
               rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj );
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index b7b6839df5..4266c62a1c 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -65,7 +65,7 @@ int Init_ListsOMP( reax_system *system, control_params *control,
   Estimate_Storages( system, control, lists,
                      &Htop, hb_top, bond_top, &num_3body, comm );
 
-  if( control->hbond_cut > 0 ) {
+  if (control->hbond_cut > 0) {
     /* init H indexes */
     total_hbonds = 0;
     for( i = 0; i < system->n; ++i ) {
@@ -127,7 +127,7 @@ void InitializeOMP( reax_system *system, control_params *control,
   char msg[MAX_STR];
 
 
-  if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) {
+  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
     fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n",
              system->my_rank );
     fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n",
@@ -142,15 +142,15 @@ void InitializeOMP( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) {
+  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n",
              system->my_rank );
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
-      FAILURE ) {
+  if (Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
+      FAILURE) {
     fprintf( stderr, "p%d:init_workspace: not enough memory\n",
              system->my_rank );
     fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n",
@@ -158,8 +158,8 @@ void InitializeOMP( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
-      FAILURE ) {
+  if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
+      FAILURE) {
       fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
       fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
                system->my_rank );
@@ -173,8 +173,8 @@ void InitializeOMP( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( control->tabulate ) {
-    if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) {
+  if (control->tabulate) {
+    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
       fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
       fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n",
                system->my_rank );
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index 635e22b8f9..e3fa568a33 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -133,19 +133,19 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */,
                                         e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
 
     /* correction for C2 */
-    if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") )
+    if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C"))
       for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) {
         j = bonds->select.bond_list[pj].nbr;
         type_j = system->my_atoms[j].type;
         if(type_j < 0) continue;
 
-        if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) {
+        if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) {
           twbp = &( system->reax_param.tbp[type_i][type_j]);
           bo_ij = &( bonds->select.bond_list[pj].bo_data );
           Di = workspace->Delta[i];
           vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.);
 
-          if( vov3 > 3. ) {
+          if (vov3 > 3.) {
             total_Elp += e_lph = p_lp3 * SQR(vov3-3.0);
 
             deahu2dbo = 2.*p_lp3*(vov3 - 3.);
@@ -172,7 +172,7 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */,
     sbp_i = &(system->reax_param.sbp[ type_i ]);
 
     /* over-coordination energy */
-    if( sbp_i->mass > 21.0 )
+    if (sbp_i->mass > 21.0)
       dfvl = 0.0;
     else dfvl = 1.0; // only for 1st-row elements
 
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index 194f433634..128767202b 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -218,7 +218,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
                                              delij[0], delij[1], delij[2], thr);
         }
 
-        if( control->virial == 0 ) {
+        if (control->virial == 0) {
           rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
           rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
                           +(CEvd + CEclmb), nbr_pj->dvec );
@@ -327,7 +327,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
 
         /* Cubic Spline Interpolation */
         r = (int)(r_ij * t->inv_dx);
-        if( r == 0 )  ++r;
+        if (r == 0)  ++r;
         base = (double)(r+1) * t->dx;
         dif = r_ij - base;
 
@@ -357,7 +357,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
                                             f_tmp, delij[0], delij[1], delij[2], thr);
         }
 
-        if( control->virial == 0 ) {
+        if (control->virial == 0) {
           rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
           rvec_ScaledAdd( workspace->forceReduction[froffset+j],
                           +(CEvd + CEclmb), nbr_pj->dvec );
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
index 94a06bf1f9..2b2ed3af4a 100644
--- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -198,7 +198,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control,
               sin_ijk = sin( theta_ijk );
               cos_ijk = cos( theta_ijk );
               //tan_ijk_i = 1. / tan( theta_ijk );
-              if( sin_ijk >= 0 && sin_ijk <= MIN_SINE )
+              if (sin_ijk >= 0 && sin_ijk <= MIN_SINE)
                 tan_ijk_i = cos_ijk / MIN_SINE;
               else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE )
                 tan_ijk_i = cos_ijk / -MIN_SINE;
@@ -237,7 +237,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control,
                   sin_jkl = sin( theta_jkl );
                   cos_jkl = cos( theta_jkl );
                   //tan_jkl_i = 1. / tan( theta_jkl );
-                  if( sin_jkl >= 0 && sin_jkl <= MIN_SINE )
+                  if (sin_jkl >= 0 && sin_jkl <= MIN_SINE)
                     tan_jkl_i = cos_jkl / MIN_SINE;
                   else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE )
                     tan_jkl_i = cos_jkl / -MIN_SINE;
@@ -338,7 +338,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control,
                   //bo_kl->Cdbo += (CEtors6 + CEconj3);
                   bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3);
 
-                  if( control->virial == 0 ) {
+                  if (control->virial == 0) {
                     /* dcos_theta_ijk */
                     rvec_ScaledAdd( workspace->f[j],
                                     CEtors7 + CEconj4, p_ijk->dcos_dj );
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index a9c9d8ebfd..d4e07764d1 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -319,13 +319,13 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
       SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
       dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj );
 
-      if( SBO <= 0 )
+      if (SBO <= 0)
         SBO2 = 0, CSBO2 = 0;
-      else if( SBO > 0 && SBO <= 1 ) {
+      else if (SBO > 0 && SBO <= 1) {
         SBO2 = pow( SBO, p_val9 );
         CSBO2 = p_val9 * pow( SBO, p_val9 - 1 );
       }
-      else if( SBO > 1 && SBO < 2 ) {
+      else if (SBO > 1 && SBO < 2) {
         SBO2 = 2 - pow( 2-SBO, p_val9 );
         CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 );
       }
@@ -398,7 +398,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
             p_ijk->theta = theta;
 
             sin_theta = sin( theta );
-            if( sin_theta < 1.0e-5 )
+            if (sin_theta < 1.0e-5)
               sin_theta = 1.0e-5;
 
             ++my_offset; // add this  to the list of 3-body interactions
@@ -412,7 +412,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
 
               for (cnt = 0; cnt < thbh->cnt; ++cnt) {
 
-                if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) {
+                if (fabs(thbh->prm[cnt].p_val1) > 0.001) {
                   thbp = &( thbh->prm[cnt] );
 
                   /* ANGLE ENERGY */
@@ -536,7 +536,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
                     bo_jt->Cdbopi2 += CEval5;
                   }
 
-                  if( control->virial == 0 ) {
+                  if (control->virial == 0) {
                     rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
                     rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
                                     CEval8, p_ijk->dcos_di );
@@ -598,9 +598,9 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
   data->my_en.e_pen = total_Epen;
   data->my_en.e_coa = total_Ecoa;
 
-  if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) {
+  if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) {
     workspace->realloc.num_3body = num_thb_intrs * TWICE;
-    if( num_thb_intrs > thb_intrs->num_intrs ) {
+    if (num_thb_intrs > thb_intrs->num_intrs) {
       fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d",
                data->step, num_thb_intrs, thb_intrs->num_intrs );
       MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index 6f5040d037..99c107bb84 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -252,7 +252,7 @@ void PairQUIP::coeff(int narg, char **arg)
       }
    }
 
-   if( narg != (4+n) ) {
+   if (narg != (4+n)) {
       char str[1024];
       sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
       error->all(FLERR,str);
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 39ff1320d8..1c8f4c1e11 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -137,9 +137,9 @@ PairReaxC::~PairReaxC()
 
     // deallocate reax data-structures
 
-    if( control->tabulate ) Deallocate_Lookup_Tables( system );
+    if (control->tabulate ) Deallocate_Lookup_Tables( system);
 
-    if( control->hbond_cut > 0 )  Delete_List( lists+HBONDS, world );
+    if (control->hbond_cut > 0 )  Delete_List( lists+HBONDS, world);
     Delete_List( lists+BONDS, world );
     Delete_List( lists+THREE_BODIES, world );
     Delete_List( lists+FAR_NBRS, world );
@@ -157,7 +157,7 @@ PairReaxC::~PairReaxC()
   memory->destroy( mpi_data );
 
   // deallocate interface storage
-  if( allocated ) {
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(cutghost);
@@ -519,7 +519,7 @@ void PairReaxC::compute(int eflag, int vflag)
   Reset( system, control, data, workspace, &lists, world );
   workspace->realloc.num_far = write_reax_lists();
   // timing for filling in the reax lists
-  if( comm->me == 0 ) {
+  if (comm->me == 0) {
     t_end = MPI_Wtime();
     data->timing.nbrs = t_end - t_start;
   }
@@ -683,7 +683,7 @@ int PairReaxC::estimate_reax_lists()
       j &= NEIGHMASK;
       get_distance( x[j], x[i], &d_sqr, &dvec );
 
-      if( d_sqr <= SQR(control->nonb_cut) )
+      if (d_sqr <= SQR(control->nonb_cut))
         ++num_nbrs;
     }
   }
diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp
index 653fb13473..700e68514c 100644
--- a/src/USER-REAXC/reaxc_allocate.cpp
+++ b/src/USER-REAXC/reaxc_allocate.cpp
@@ -122,7 +122,7 @@ void DeAllocate_Workspace( control_params * /*control*/, storage *workspace )
 {
   int i;
 
-  if( !workspace->allocated )
+  if (!workspace->allocated)
     return;
 
   workspace->allocated = 0;
@@ -338,13 +338,13 @@ static int Reallocate_HBonds_List( reax_system *system, reax_list *hbonds,
 
   total_hbonds = 0;
   for( i = 0; i < system->n; ++i )
-    if( (system->my_atoms[i].Hindex) >= 0 ) {
+    if ((system->my_atoms[i].Hindex) >= 0) {
       total_hbonds += system->my_atoms[i].num_hbonds;
     }
   total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS ));
 
   Delete_List( hbonds, comm );
-  if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds, comm ) ) {
+  if (!Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds, comm )) {
     fprintf( stderr, "not enough space for hbonds list. terminating!\n" );
     MPI_Abort( comm, INSUFFICIENT_MEMORY );
   }
@@ -429,10 +429,10 @@ void ReAllocate( reax_system *system, control_params *control,
     system->total_cap = MAX( (int)(system->N * safezone), mincap );
   }
 
-  if( Nflag ) {
+  if (Nflag) {
     /* system */
     ret = Allocate_System( system, system->local_cap, system->total_cap, msg );
-    if( ret != SUCCESS ) {
+    if (ret != SUCCESS) {
       fprintf( stderr, "not enough space for atom_list: total_cap=%d",
                system->total_cap );
       fprintf( stderr, "terminating...\n" );
@@ -443,7 +443,7 @@ void ReAllocate( reax_system *system, control_params *control,
     DeAllocate_Workspace( control, workspace );
     ret = Allocate_Workspace( system, control, workspace, system->local_cap,
                               system->total_cap, comm, msg );
-    if( ret != SUCCESS ) {
+    if (ret != SUCCESS) {
       fprintf( stderr, "no space for workspace: local_cap=%d total_cap=%d",
                system->local_cap, system->total_cap );
       fprintf( stderr, "terminating...\n" );
@@ -454,11 +454,11 @@ void ReAllocate( reax_system *system, control_params *control,
 
   renbr = (data->step - data->prev_steps) % control->reneighbor == 0;
   /* far neighbors */
-  if( renbr ) {
+  if (renbr) {
     far_nbrs = *lists + FAR_NBRS;
 
-    if( Nflag || realloc->num_far >= far_nbrs->num_intrs * DANGER_ZONE ) {
-      if( realloc->num_far > far_nbrs->num_intrs ) {
+    if (Nflag || realloc->num_far >= far_nbrs->num_intrs * DANGER_ZONE) {
+      if (realloc->num_far > far_nbrs->num_intrs) {
         fprintf( stderr, "step%d-ran out of space on far_nbrs: top=%d, max=%d",
                  data->step, realloc->num_far, far_nbrs->num_intrs );
         MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -473,7 +473,7 @@ void ReAllocate( reax_system *system, control_params *control,
   }
 
   /* hydrogen bonds list */
-  if( control->hbond_cut > 0 ) {
+  if (control->hbond_cut > 0) {
     Hflag = 0;
     if( system->numH >= DANGER_ZONE * system->Hcap ||
         (0 && system->numH <= LOOSE_ZONE * system->Hcap) ) {
@@ -481,7 +481,7 @@ void ReAllocate( reax_system *system, control_params *control,
       system->Hcap = int(MAX( system->numH * saferzone, mincap ));
     }
 
-    if( Hflag || realloc->hbonds ) {
+    if (Hflag || realloc->hbonds) {
       ret = Reallocate_HBonds_List( system, (*lists)+HBONDS, comm );
       realloc->hbonds = 0;
     }
@@ -497,10 +497,10 @@ void ReAllocate( reax_system *system, control_params *control,
   }
 
   /* 3-body list */
-  if( realloc->num_3body > 0 ) {
+  if (realloc->num_3body > 0) {
     Delete_List( (*lists)+THREE_BODIES, comm );
 
-    if( num_bonds == -1 )
+    if (num_bonds == -1)
       num_bonds = ((*lists)+BONDS)->num_intrs;
 
     realloc->num_3body = (int)(MAX(realloc->num_3body*safezone, MIN_3BODIES));
diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp
index 572d27526c..11bb04bbbf 100644
--- a/src/USER-REAXC/reaxc_bond_orders.cpp
+++ b/src/USER-REAXC/reaxc_bond_orders.cpp
@@ -110,7 +110,7 @@ void Add_dBond_to_Forces_NPT( int i, int pj, simulation_data *data,
     /* force */
     rvec_Add( workspace->f[k], temp );
     /* pressure */
-    if( k != i ) {
+    if (k != i) {
       ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i)
       rvec_iMultiply( ext_press, rel_box, temp );
       rvec_Add( data->my_ext_press, ext_press );
@@ -225,7 +225,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj,
     rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);
     rvec_Add( workspace->f[k], temp );
 
-    if( system->pair_ptr->vflag_atom ) {
+    if (system->pair_ptr->vflag_atom) {
       rvec_Scale(fk_tmp, -1.0, temp);
       rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
       system->pair_ptr->v_tally(k,fk_tmp,delki);
@@ -245,7 +245,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj,
     rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);
     rvec_Add( workspace->f[k], temp );
 
-    if( system->pair_ptr->vflag_atom ) {
+    if (system->pair_ptr->vflag_atom) {
       rvec_Scale(fk_tmp, -1.0, temp);
       rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
       system->pair_ptr->v_tally(k,fk_tmp,delki);
@@ -271,19 +271,19 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut,
   j = nbr_pj->nbr;
   r2 = SQR(nbr_pj->d);
 
-  if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) {
+  if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
     C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 );
     BO_s = (1.0 + bo_cut) * exp( C12 );
   }
   else BO_s = C12 = 0.0;
 
-  if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) {
+  if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) {
     C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 );
     BO_pi = exp( C34 );
   }
   else BO_pi = C34 = 0.0;
 
-  if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) {
+  if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) {
     C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 );
     BO_pi2= exp( C56 );
   }
@@ -292,7 +292,7 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut,
   /* Initially BO values are the uncorrected ones, page 1 */
   BO = BO_s + BO_pi + BO_pi2;
 
-  if( BO >= bo_cut ) {
+  if (BO >= bo_cut) {
     /****** bonds i-j and j-i ******/
     ibond = &( bonds->select.bond_list[btop_i] );
     btop_j = End_Index( j, bonds );
@@ -410,10 +410,10 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /*
       bo_ij = &( bonds->select.bond_list[pj].bo_data );
       // fprintf( stderr, "\tj:%d - ubo: %8.3f\n", j+1, bo_ij->BO );
 
-      if( i < j || workspace->bond_mark[j] > 3 ) {
+      if (i < j || workspace->bond_mark[j] > 3) {
         twbp = &( system->reax_param.tbp[type_i][type_j] );
 
-        if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) {
+        if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) {
           bo_ij->C1dbo = 1.000000;
           bo_ij->C2dbo = 0.000000;
           bo_ij->C3dbo = 0.000000;
@@ -435,7 +435,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /*
           Deltap_boc_j = workspace->Deltap_boc[j];
 
           /* on page 1 */
-          if( twbp->ovc >= 0.001 ) {
+          if (twbp->ovc >= 0.001) {
             /* Correction for overcoordination */
             exp_p1i = exp( -p_boc1 * Deltap_i );
             exp_p2i = exp( -p_boc2 * Deltap_i );
@@ -475,7 +475,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /*
             Cf1_ij = Cf1_ji = 0.0;
           }
 
-          if( twbp->v13cor >= 0.001 ) {
+          if (twbp->v13cor >= 0.001) {
             /* Correction for 1-3 bond orders */
             exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
                           Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5);
@@ -527,13 +527,13 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /*
         }
 
         /* neglect bonds that are < 1e-10 */
-        if( bo_ij->BO < 1e-10 )
+        if (bo_ij->BO < 1e-10)
           bo_ij->BO = 0.0;
-        if( bo_ij->BO_s < 1e-10 )
+        if (bo_ij->BO_s < 1e-10)
           bo_ij->BO_s = 0.0;
-        if( bo_ij->BO_pi < 1e-10 )
+        if (bo_ij->BO_pi < 1e-10)
           bo_ij->BO_pi = 0.0;
-        if( bo_ij->BO_pi2 < 1e-10 )
+        if (bo_ij->BO_pi2 < 1e-10)
           bo_ij->BO_pi2 = 0.0;
 
         workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO
@@ -576,7 +576,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /*
     workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]);
     workspace->dDelta_lp[j] = workspace->Clp[j];
 
-    if( sbp_j->mass > 21.0 ) {
+    if (sbp_j->mass > 21.0) {
       workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency);
       workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
       workspace->dDelta_lp_temp[j] = 0.;
diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp
index 6fde18e5c2..b5ab91941f 100644
--- a/src/USER-REAXC/reaxc_bonds.cpp
+++ b/src/USER-REAXC/reaxc_bonds.cpp
@@ -62,9 +62,9 @@ void Bonds( reax_system *system, control_params * /*control*/,
     for( pj = start_i; pj < end_i; ++pj ) {
       j = bonds->select.bond_list[pj].nbr;
 
-      if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id )
+      if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id)
         continue;
-      if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) {
+      if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) {
         if (system->my_atoms[j].x[2] <  system->my_atoms[i].x[2]) continue;
         if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
             system->my_atoms[j].x[1] <  system->my_atoms[i].x[1]) continue;
@@ -104,7 +104,7 @@ void Bonds( reax_system *system, control_params * /*control*/,
       bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp);
 
       /* Stabilisation terminal triple bond */
-      if( bo_ij->BO >= 1.00 ) {
+      if (bo_ij->BO >= 1.00) {
         if( gp37 == 2 ||
             (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) ||
             (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990) ) {
diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp
index 11a89020b8..dd2b5a32ad 100644
--- a/src/USER-REAXC/reaxc_control.cpp
+++ b/src/USER-REAXC/reaxc_control.cpp
@@ -118,16 +118,16 @@ char Read_Control_File( char *control_file, control_params* control,
     fgets( s, MAX_LINE, fp );
     Tokenize( s, &tmp );
 
-    if( strcmp(tmp[0], "simulation_name") == 0 ) {
+    if (strcmp(tmp[0], "simulation_name") == 0) {
       strcpy( control->sim_name, tmp[1] );
     }
-    else if( strcmp(tmp[0], "ensemble_type") == 0 ) {
+    else if (strcmp(tmp[0], "ensemble_type") == 0) {
       ival = atoi(tmp[1]);
       control->ensemble = ival;
-      if( ival == iNPT || ival ==sNPT || ival == NPT )
+      if (ival == iNPT || ival ==sNPT || ival == NPT)
         control->virial = 1;
     }
-    else if( strcmp(tmp[0], "nsteps") == 0 ) {
+    else if (strcmp(tmp[0], "nsteps") == 0) {
       ival = atoi(tmp[1]);
       control->nsteps = ival;
     }
@@ -135,7 +135,7 @@ char Read_Control_File( char *control_file, control_params* control,
       val = atof(tmp[1]);
       control->dt = val * 1.e-3;  // convert dt from fs to ps!
     }
-    else if( strcmp(tmp[0], "proc_by_dim") == 0 ) {
+    else if (strcmp(tmp[0], "proc_by_dim") == 0) {
       ival = atoi(tmp[1]);
       control->procs_by_dim[0] = ival;
       ival = atoi(tmp[2]);
@@ -146,220 +146,220 @@ char Read_Control_File( char *control_file, control_params* control,
       control->nprocs = control->procs_by_dim[0]*control->procs_by_dim[1]*
         control->procs_by_dim[2];
     }
-    else if( strcmp(tmp[0], "random_vel") == 0 ) {
+    else if (strcmp(tmp[0], "random_vel") == 0) {
       ival = atoi(tmp[1]);
       control->random_vel = ival;
     }
-    else if( strcmp(tmp[0], "restart_format") == 0 ) {
+    else if (strcmp(tmp[0], "restart_format") == 0) {
       ival = atoi(tmp[1]);
       out_control->restart_format = ival;
     }
-    else if( strcmp(tmp[0], "restart_freq") == 0 ) {
+    else if (strcmp(tmp[0], "restart_freq") == 0) {
       ival = atoi(tmp[1]);
       out_control->restart_freq = ival;
     }
-    else if( strcmp(tmp[0], "reposition_atoms") == 0 ) {
+    else if (strcmp(tmp[0], "reposition_atoms") == 0) {
       ival = atoi(tmp[1]);
       control->reposition_atoms = ival;
     }
-    else if( strcmp(tmp[0], "restrict_bonds") == 0 ) {
+    else if (strcmp(tmp[0], "restrict_bonds") == 0) {
       ival = atoi( tmp[1] );
       control->restrict_bonds = ival;
     }
-    else if( strcmp(tmp[0], "remove_CoM_vel") == 0 ) {
+    else if (strcmp(tmp[0], "remove_CoM_vel") == 0) {
       ival = atoi(tmp[1]);
       control->remove_CoM_vel = ival;
     }
-    else if( strcmp(tmp[0], "debug_level") == 0 ) {
+    else if (strcmp(tmp[0], "debug_level") == 0) {
       ival = atoi(tmp[1]);
       out_control->debug_level = ival;
     }
-    else if( strcmp(tmp[0], "energy_update_freq") == 0 ) {
+    else if (strcmp(tmp[0], "energy_update_freq") == 0) {
       ival = atoi(tmp[1]);
       out_control->energy_update_freq = ival;
     }
-    else if( strcmp(tmp[0], "reneighbor") == 0 ) {
+    else if (strcmp(tmp[0], "reneighbor") == 0) {
       ival = atoi( tmp[1] );
       control->reneighbor = ival;
     }
-    else if( strcmp(tmp[0], "vlist_buffer") == 0 ) {
+    else if (strcmp(tmp[0], "vlist_buffer") == 0) {
       val = atof(tmp[1]);
       control->vlist_cut= val + control->nonb_cut;
     }
-    else if( strcmp(tmp[0], "nbrhood_cutoff") == 0 ) {
+    else if (strcmp(tmp[0], "nbrhood_cutoff") == 0) {
       val = atof(tmp[1]);
       control->bond_cut = val;
     }
-    else if( strcmp(tmp[0], "bond_graph_cutoff") == 0 ) {
+    else if (strcmp(tmp[0], "bond_graph_cutoff") == 0) {
       val = atof(tmp[1]);
       control->bg_cut = val;
     }
-    else if( strcmp(tmp[0], "thb_cutoff") == 0 ) {
+    else if (strcmp(tmp[0], "thb_cutoff") == 0) {
       val = atof(tmp[1]);
       control->thb_cut = val;
     }
-    else if( strcmp(tmp[0], "thb_cutoff_sq") == 0 ) {
+    else if (strcmp(tmp[0], "thb_cutoff_sq") == 0) {
       val = atof(tmp[1]);
       control->thb_cutsq = val;
     }
-    else if( strcmp(tmp[0], "hbond_cutoff") == 0 ) {
+    else if (strcmp(tmp[0], "hbond_cutoff") == 0) {
       val = atof( tmp[1] );
       control->hbond_cut = val;
     }
-    else if( strcmp(tmp[0], "ghost_cutoff") == 0 ) {
+    else if (strcmp(tmp[0], "ghost_cutoff") == 0) {
       val = atof(tmp[1]);
       control->user_ghost_cut = val;
     }
-    else if( strcmp(tmp[0], "tabulate_long_range") == 0 ) {
+    else if (strcmp(tmp[0], "tabulate_long_range") == 0) {
       ival = atoi( tmp[1] );
       control->tabulate = ival;
     }
-    else if( strcmp(tmp[0], "qeq_freq") == 0 ) {
+    else if (strcmp(tmp[0], "qeq_freq") == 0) {
       ival = atoi( tmp[1] );
       control->qeq_freq = ival;
     }
-    else if( strcmp(tmp[0], "q_err") == 0 ) {
+    else if (strcmp(tmp[0], "q_err") == 0) {
       val = atof( tmp[1] );
       control->q_err = val;
     }
-    else if( strcmp(tmp[0], "ilu_refactor") == 0 ) {
+    else if (strcmp(tmp[0], "ilu_refactor") == 0) {
       ival = atoi( tmp[1] );
       control->refactor = ival;
     }
-    else if( strcmp(tmp[0], "ilu_droptol") == 0 ) {
+    else if (strcmp(tmp[0], "ilu_droptol") == 0) {
       val = atof( tmp[1] );
       control->droptol = val;
     }
-    else if( strcmp(tmp[0], "temp_init") == 0 ) {
+    else if (strcmp(tmp[0], "temp_init") == 0) {
       val = atof(tmp[1]);
       control->T_init = val;
 
-      if( control->T_init < 0.1 )
+      if (control->T_init < 0.1)
         control->T_init = 0.1;
     }
-    else if( strcmp(tmp[0], "temp_final") == 0 ) {
+    else if (strcmp(tmp[0], "temp_final") == 0) {
       val = atof(tmp[1]);
       control->T_final = val;
 
-      if( control->T_final < 0.1 )
+      if (control->T_final < 0.1)
         control->T_final = 0.1;
     }
-    else if( strcmp(tmp[0], "t_mass") == 0 ) {
+    else if (strcmp(tmp[0], "t_mass") == 0) {
       val = atof(tmp[1]);
       control->Tau_T = val * 1.e-3;    // convert t_mass from fs to ps
     }
-    else if( strcmp(tmp[0], "t_mode") == 0 ) {
+    else if (strcmp(tmp[0], "t_mode") == 0) {
       ival = atoi(tmp[1]);
       control->T_mode = ival;
     }
-    else if( strcmp(tmp[0], "t_rate") == 0 ) {
+    else if (strcmp(tmp[0], "t_rate") == 0) {
       val = atof(tmp[1]);
       control->T_rate = val;
     }
-    else if( strcmp(tmp[0], "t_freq") == 0 ) {
+    else if (strcmp(tmp[0], "t_freq") == 0) {
       val = atof(tmp[1]);
       control->T_freq = val;
     }
-    else if( strcmp(tmp[0], "pressure") == 0 ) {
-      if( control->ensemble == iNPT ) {
+    else if (strcmp(tmp[0], "pressure") == 0) {
+      if (control->ensemble == iNPT) {
         control->P[0] = control->P[1] = control->P[2] = atof(tmp[1]);
       }
-      else if( control->ensemble == sNPT ) {
+      else if (control->ensemble == sNPT) {
         control->P[0] = atof(tmp[1]);
         control->P[1] = atof(tmp[2]);
         control->P[2] = atof(tmp[3]);
       }
     }
-    else if( strcmp(tmp[0], "p_mass") == 0 ) {
+    else if (strcmp(tmp[0], "p_mass") == 0) {
       // convert p_mass from fs to ps
-      if( control->ensemble == iNPT ) {
+      if (control->ensemble == iNPT) {
         control->Tau_P[0] = control->Tau_P[1] = control->Tau_P[2] =
           atof(tmp[1]) * 1.e-3;
       }
-      else if( control->ensemble == sNPT ) {
+      else if (control->ensemble == sNPT) {
         control->Tau_P[0] = atof(tmp[1]) * 1.e-3;
         control->Tau_P[1] = atof(tmp[2]) * 1.e-3;
         control->Tau_P[2] = atof(tmp[3]) * 1.e-3;
       }
     }
-    else if( strcmp(tmp[0], "pt_mass") == 0 ) {
+    else if (strcmp(tmp[0], "pt_mass") == 0) {
       val = atof(tmp[1]);
       control->Tau_PT[0] = control->Tau_PT[1] = control->Tau_PT[2] =
         val * 1.e-3;  // convert pt_mass from fs to ps
     }
-    else if( strcmp(tmp[0], "compress") == 0 ) {
+    else if (strcmp(tmp[0], "compress") == 0) {
       val = atof(tmp[1]);
       control->compressibility = val;
     }
-    else if( strcmp(tmp[0], "press_mode") == 0 ) {
+    else if (strcmp(tmp[0], "press_mode") == 0) {
       ival = atoi(tmp[1]);
       control->press_mode = ival;
     }
-    else if( strcmp(tmp[0], "geo_format") == 0 ) {
+    else if (strcmp(tmp[0], "geo_format") == 0) {
       ival = atoi( tmp[1] );
       control->geo_format = ival;
     }
-    else if( strcmp(tmp[0], "write_freq") == 0 ) {
+    else if (strcmp(tmp[0], "write_freq") == 0) {
       ival = atoi(tmp[1]);
       out_control->write_steps = ival;
     }
-    else if( strcmp(tmp[0], "traj_compress") == 0 ) {
+    else if (strcmp(tmp[0], "traj_compress") == 0) {
       ival = atoi(tmp[1]);
       out_control->traj_compress = ival;
     }
-    else if( strcmp(tmp[0], "traj_method") == 0 ) {
+    else if (strcmp(tmp[0], "traj_method") == 0) {
       ival = atoi(tmp[1]);
       out_control->traj_method = ival;
     }
-    else if( strcmp(tmp[0], "traj_title") == 0 ) {
+    else if (strcmp(tmp[0], "traj_title") == 0) {
       strcpy( out_control->traj_title, tmp[1] );
     }
-    else if( strcmp(tmp[0], "atom_info") == 0 ) {
+    else if (strcmp(tmp[0], "atom_info") == 0) {
       ival = atoi(tmp[1]);
       out_control->atom_info += ival * 4;
     }
-    else if( strcmp(tmp[0], "atom_velocities") == 0 ) {
+    else if (strcmp(tmp[0], "atom_velocities") == 0) {
       ival = atoi(tmp[1]);
       out_control->atom_info += ival * 2;
     }
-    else if( strcmp(tmp[0], "atom_forces") == 0 ) {
+    else if (strcmp(tmp[0], "atom_forces") == 0) {
       ival = atoi(tmp[1]);
       out_control->atom_info += ival * 1;
     }
-    else if( strcmp(tmp[0], "bond_info") == 0 ) {
+    else if (strcmp(tmp[0], "bond_info") == 0) {
       ival = atoi(tmp[1]);
       out_control->bond_info = ival;
     }
-    else if( strcmp(tmp[0], "angle_info") == 0 ) {
+    else if (strcmp(tmp[0], "angle_info") == 0) {
       ival = atoi(tmp[1]);
       out_control->angle_info = ival;
     }
-    else if( strcmp(tmp[0], "molecular_analysis") == 0 ) {
+    else if (strcmp(tmp[0], "molecular_analysis") == 0) {
       ival = atoi(tmp[1]);
       control->molecular_analysis = ival;
     }
-    else if( strcmp(tmp[0], "ignore") == 0 ) {
+    else if (strcmp(tmp[0], "ignore") == 0) {
       control->num_ignored = atoi(tmp[1]);
       for( i = 0; i < control->num_ignored; ++i )
         control->ignore[atoi(tmp[i+2])] = 1;
     }
-    else if( strcmp(tmp[0], "dipole_anal") == 0 ) {
+    else if (strcmp(tmp[0], "dipole_anal") == 0) {
       ival = atoi(tmp[1]);
       control->dipole_anal = ival;
     }
-    else if( strcmp(tmp[0], "freq_dipole_anal") == 0 ) {
+    else if (strcmp(tmp[0], "freq_dipole_anal") == 0) {
       ival = atoi(tmp[1]);
       control->freq_dipole_anal = ival;
     }
-    else if( strcmp(tmp[0], "diffusion_coef") == 0 ) {
+    else if (strcmp(tmp[0], "diffusion_coef") == 0) {
       ival = atoi(tmp[1]);
       control->diffusion_coef = ival;
     }
-    else if( strcmp(tmp[0], "freq_diffusion_coef") == 0 ) {
+    else if (strcmp(tmp[0], "freq_diffusion_coef") == 0) {
       ival = atoi(tmp[1]);
       control->freq_diffusion_coef = ival;
     }
-    else if( strcmp(tmp[0], "restrict_type") == 0 ) {
+    else if (strcmp(tmp[0], "restrict_type") == 0) {
       ival = atoi(tmp[1]);
       control->restrict_type = ival;
     }
@@ -370,7 +370,7 @@ char Read_Control_File( char *control_file, control_params* control,
   }
 
   /* determine target T */
-  if( control->T_mode == 0 )
+  if (control->T_mode == 0)
     control->T = control->T_final;
   else control->T = control->T_init;
 
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index d060b866d3..dd8f12f9d2 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -260,7 +260,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
 
     if (reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01) { // Inner-wall
       if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
-        if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3 ) {
+        if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3) {
           if (errorflag && (me == 0))
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
                    "Force field parameters for element %s\n"              \
@@ -274,7 +274,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
           reax->gp.vdw_type = 3;
         }
       } else {  // No shielding vdWaals parameters present
-        if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) {
+        if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2) {
           if (me == 0)
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
                    "Force field parameters for element %s\n"              \
@@ -289,7 +289,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
       }
     } else { // No Inner wall parameters present
       if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
-        if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
+        if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1) {
           if (me == 0)
             fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n"  \
                    "Force field parameters for element %s\n"               \
@@ -641,7 +641,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
         reax->fbp[n][m][k][j].prm[0].p_cot1 = val;
       }
     } else { /* This means the entry is of the form 0-X-Y-0 */
-      if( k < reax->num_atom_types && m < reax->num_atom_types )
+      if (k < reax->num_atom_types && m < reax->num_atom_types)
         for( p = 0; p < reax->num_atom_types; p++ )
           for( o = 0; o < reax->num_atom_types; o++ ) {
             reax->fbp[p][k][m][o].cnt = 1;
@@ -687,7 +687,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
     m = atoi(tmp[2]) - 1;
 
 
-    if( j < reax->num_atom_types && m < reax->num_atom_types ) {
+    if (j < reax->num_atom_types && m < reax->num_atom_types) {
       val = atof(tmp[3]);
       reax->hbp[j][k][m].r0_hb = val;
 
diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp
index e5a8fa2e93..721a88603e 100644
--- a/src/USER-REAXC/reaxc_forces.cpp
+++ b/src/USER-REAXC/reaxc_forces.cpp
@@ -55,7 +55,7 @@ void Init_Force_Functions( control_params *control )
   Interaction_Functions[2] = Atom_Energy; //Dummy_Interaction;
   Interaction_Functions[3] = Valence_Angles; //Dummy_Interaction;
   Interaction_Functions[4] = Torsion_Angles; //Dummy_Interaction;
-  if( control->hbond_cut > 0 )
+  if (control->hbond_cut > 0)
     Interaction_Functions[5] = Hydrogen_Bonds;
   else Interaction_Functions[5] = Dummy_Interaction;
   Interaction_Functions[6] = Dummy_Interaction; //empty
@@ -87,7 +87,7 @@ void Compute_NonBonded_Forces( reax_system *system, control_params *control,
 {
 
   /* van der Waals and Coulomb interactions */
-  if( control->tabulate == 0 )
+  if (control->tabulate == 0)
     vdW_Coulomb_Energy( system, control, data, workspace,
                         lists, out_control );
   else
@@ -105,8 +105,8 @@ void Compute_Total_Force( reax_system *system, control_params *control,
 
   for( i = 0; i < system->N; ++i )
     for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj )
-      if( i < bonds->select.bond_list[pj].nbr ) {
-        if( control->virial == 0 )
+      if (i < bonds->select.bond_list[pj].nbr) {
+        if (control->virial == 0)
           Add_dBond_to_Forces( system, i, pj, workspace, lists );
         else
           Add_dBond_to_Forces_NPT( i, pj, data, workspace, lists );
@@ -123,17 +123,17 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l
   double saferzone = system->saferzone;
 
   /* bond list */
-  if( N > 0 ) {
+  if (N > 0) {
     bonds = *lists + BONDS;
 
     for( i = 0; i < N; ++i ) {
       system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);
 
-      if( i < N-1 )
+      if (i < N-1)
         comp = Start_Index(i+1, bonds);
       else comp = bonds->num_intrs;
 
-      if( End_Index(i, bonds) > comp ) {
+      if (End_Index(i, bonds) > comp) {
         fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
                  step, i, End_Index(i,bonds), comp );
         MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -143,12 +143,12 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l
 
 
   /* hbonds list */
-  if( numH > 0 ) {
+  if (numH > 0) {
     hbonds = *lists + HBONDS;
 
     for( i = 0; i < N; ++i ) {
       Hindex = system->my_atoms[i].Hindex;
-      if( Hindex > -1 ) {
+      if (Hindex > -1) {
         system->my_atoms[i].num_hbonds =
           (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS ));
 
@@ -156,11 +156,11 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l
         //(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/){
         //  workspace->realloc.hbonds = 1;
 
-        if( Hindex < numH-1 )
+        if (Hindex < numH-1)
           comp = Start_Index(Hindex+1, hbonds);
         else comp = hbonds->num_intrs;
 
-        if( End_Index(Hindex, hbonds) > comp ) {
+        if (End_Index(Hindex, hbonds) > comp) {
           fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n",
                   step, Hindex, End_Index(Hindex,hbonds), comp );
           MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -212,7 +212,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
     btop_i = End_Index( i, bonds );
     sbp_i = &(system->reax_param.sbp[type_i]);
 
-    if( i < system->n ) {
+    if (i < system->n) {
       local = 1;
       cutoff = MAX( control->hbond_cut, control->bond_cut );
     } else {
@@ -222,9 +222,9 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
 
     ihb = -1;
     ihb_top = -1;
-    if( local && control->hbond_cut > 0 ) {
+    if (local && control->hbond_cut > 0) {
       ihb = sbp_i->p_hbond;
-      if( ihb == 1 )
+      if (ihb == 1)
         ihb_top = End_Index( atom_i->Hindex, hbonds );
       else ihb_top = -1;
     }
@@ -235,8 +235,8 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
       j = nbr_pj->nbr;
       atom_j = &(system->my_atoms[j]);
 
-      if( renbr ) {
-        if( nbr_pj->d <= cutoff )
+      if (renbr) {
+        if (nbr_pj->d <= cutoff)
           flag = 1;
         else flag = 0;
       } else {
@@ -244,7 +244,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
         nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1];
         nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2];
         nbr_pj->d = rvec_Norm_Sqr( nbr_pj->dvec );
-        if( nbr_pj->d <= SQR(cutoff) ) {
+        if (nbr_pj->d <= SQR(cutoff)) {
           nbr_pj->d = sqrt(nbr_pj->d);
           flag = 1;
         } else {
@@ -252,26 +252,26 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
         }
       }
 
-      if( flag ) {
+      if (flag) {
         type_j = atom_j->type;
         if (type_j < 0) continue;
         sbp_j = &(system->reax_param.sbp[type_j]);
         twbp = &(system->reax_param.tbp[type_i][type_j]);
 
-        if( local ) {
+        if (local) {
           /* hydrogen bond lists */
           if( control->hbond_cut > 0 && (ihb==1 || ihb==2) &&
               nbr_pj->d <= control->hbond_cut ) {
             // fprintf( stderr, "%d %d\n", atom1, atom2 );
             jhb = sbp_j->p_hbond;
-            if( ihb == 1 && jhb == 2 ) {
+            if (ihb == 1 && jhb == 2) {
               hbonds->select.hbond_list[ihb_top].nbr = j;
               hbonds->select.hbond_list[ihb_top].scl = 1;
               hbonds->select.hbond_list[ihb_top].ptr = nbr_pj;
               ++ihb_top;
               ++num_hbonds;
             }
-            else if( j < system->n && ihb == 2 && jhb == 1 ) {
+            else if (j < system->n && ihb == 2 && jhb == 1) {
               jhb_top = End_Index( atom_j->Hindex, hbonds );
               hbonds->select.hbond_list[jhb_top].nbr = i;
               hbonds->select.hbond_list[jhb_top].scl = -1;
@@ -289,9 +289,9 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
           num_bonds += 2;
           ++btop_i;
 
-          if( workspace->bond_mark[j] > workspace->bond_mark[i] + 1 )
+          if (workspace->bond_mark[j] > workspace->bond_mark[i] + 1)
             workspace->bond_mark[j] = workspace->bond_mark[i] + 1;
-          else if( workspace->bond_mark[i] > workspace->bond_mark[j] + 1 ) {
+          else if (workspace->bond_mark[i] > workspace->bond_mark[j] + 1) {
             workspace->bond_mark[i] = workspace->bond_mark[j] + 1;
           }
         }
@@ -299,7 +299,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
     }
 
     Set_End_Index( i, btop_i, bonds );
-    if( local && ihb == 1 )
+    if (local && ihb == 1)
       Set_End_Index( atom_i->Hindex, ihb_top, hbonds );
   }
 
@@ -349,7 +349,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
     end_i   = End_Index(i, far_nbrs);
     sbp_i = &(system->reax_param.sbp[type_i]);
 
-    if( i < system->n ) {
+    if (i < system->n) {
       local = 1;
       cutoff = control->nonb_cut;
       ++(*Htop);
@@ -372,15 +372,15 @@ void Estimate_Storages( reax_system *system, control_params *control,
         sbp_j = &(system->reax_param.sbp[type_j]);
         twbp = &(system->reax_param.tbp[type_i][type_j]);
 
-        if( local ) {
-          if( j < system->n || atom_i->orig_id < atom_j->orig_id ) //tryQEq ||1
+        if (local) {
+          if (j < system->n || atom_i->orig_id < atom_j->orig_id) //tryQEq ||1
             ++(*Htop);
 
           /* hydrogen bond lists */
           if( control->hbond_cut > 0.1 && (ihb==1 || ihb==2) &&
               nbr_pj->d <= control->hbond_cut ) {
             jhb = sbp_j->p_hbond;
-            if( ihb == 1 && jhb == 2 )
+            if (ihb == 1 && jhb == 2)
               ++hb_top[i];
             else if( j < system->n && ihb == 2 && jhb == 1 )
               ++hb_top[j];
@@ -388,7 +388,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
         }
 
         /* uncorrected bond orders */
-        if( nbr_pj->d <= control->bond_cut ) {
+        if (nbr_pj->d <= control->bond_cut) {
           if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
             C12 = twbp->p_bo1 * pow( r_ij / twbp->r_s, twbp->p_bo2 );
             BO_s = (1.0 + control->bo_cut) * exp( C12 );
@@ -410,7 +410,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
           /* Initially BO values are the uncorrected ones, page 1 */
           BO = BO_s + BO_pi + BO_pi2;
 
-          if( BO >= control->bo_cut ) {
+          if (BO >= control->bo_cut) {
             ++bond_top[i];
             ++bond_top[j];
           }
diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
index 6442dd47e9..be34df7571 100644
--- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
+++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
@@ -63,7 +63,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control,
   hbond_list = hbonds->select.hbond_list;
 
   for( j = 0; j < system->n; ++j )
-    if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) {
+    if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) {
       type_j     = system->my_atoms[j].type;
       start_j    = Start_Index(j, bonds);
       end_j      = End_Index(j, bonds);
@@ -98,7 +98,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control,
           pbond_ij = &( bonds->select.bond_list[pi] );
           i = pbond_ij->nbr;
 
-          if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) {
+          if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) {
             bo_ij = &(pbond_ij->bo_data);
             type_i = system->my_atoms[i].type;
             if (type_i < 0) continue;
@@ -133,7 +133,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control,
             /* hydrogen bond forces */
             bo_ij->Cdbo += CEhb1; // dbo term
 
-            if( control->virial == 0 ) {
+            if (control->virial == 0) {
               // dcos terms
               rvec_ScaledAdd( workspace->f[i], +CEhb2, dcos_theta_di );
               rvec_ScaledAdd( workspace->f[j], +CEhb2, dcos_theta_dj );
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index 3657fc8d78..c164c6f161 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -52,7 +52,7 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
 
   /* estimate numH and Hcap */
   system->numH = 0;
-  if( control->hbond_cut > 0 )
+  if (control->hbond_cut > 0)
     for( i = 0; i < system->n; ++i ) {
       atom = &(system->my_atoms[i]);
       if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0)
@@ -71,7 +71,7 @@ int Init_Simulation_Data( reax_system *system, control_params *control,
   Reset_Simulation_Data( data, control->virial );
 
   /* initialize the timer(s) */
-  if( system->my_rank == MASTER_NODE ) {
+  if (system->my_rank == MASTER_NODE) {
     data->timing.start = Get_Time( );
   }
 
@@ -89,10 +89,10 @@ void Init_Taper( control_params *control,  storage *workspace, MPI_Comm comm )
   swa = control->nonb_low;
   swb = control->nonb_cut;
 
-  if( fabs( swa ) > 0.01 )
+  if (fabs( swa ) > 0.01)
     fprintf( stderr, "Warning: non-zero lower Taper-radius cutoff\n" );
 
-  if( swb < 0 ) {
+  if (swb < 0) {
     fprintf( stderr, "Negative upper Taper-radius cutoff\n" );
     MPI_Abort( comm,  INVALID_INPUT );
   }
@@ -125,7 +125,7 @@ int Init_Workspace( reax_system *system, control_params *control,
 
   ret = Allocate_Workspace( system, control, workspace,
                             system->local_cap, system->total_cap, comm, msg );
-  if( ret != SUCCESS )
+  if (ret != SUCCESS)
     return ret;
 
   memset( &(workspace->realloc), 0, sizeof(reallocate_data) );
@@ -168,7 +168,7 @@ int  Init_Lists( reax_system *system, control_params *control,
   Estimate_Storages( system, control, lists,
                      &Htop, hb_top, bond_top, &num_3body, comm );
 
-  if( control->hbond_cut > 0 ) {
+  if (control->hbond_cut > 0) {
     /* init H indexes */
     total_hbonds = 0;
     for( i = 0; i < system->n; ++i ) {
@@ -219,7 +219,7 @@ void Initialize( reax_system *system, control_params *control,
   char msg[MAX_STR];
 
 
-  if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) {
+  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
     fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n",
              system->my_rank );
     fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n",
@@ -234,15 +234,15 @@ void Initialize( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) {
+  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n",
              system->my_rank );
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
-      FAILURE ) {
+  if (Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
+      FAILURE) {
     fprintf( stderr, "p%d:init_workspace: not enough memory\n",
              system->my_rank );
     fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n",
@@ -250,8 +250,8 @@ void Initialize( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) ==
-      FAILURE ) {
+  if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) ==
+      FAILURE) {
       fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
       fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
                system->my_rank );
@@ -265,8 +265,8 @@ void Initialize( reax_system *system, control_params *control,
     MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
   }
 
-  if( control->tabulate ) {
-    if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) {
+  if (control->tabulate) {
+    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
       fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
       fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n",
                system->my_rank );
diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp
index 16014b2e61..f71fcbec8e 100644
--- a/src/USER-REAXC/reaxc_io_tools.cpp
+++ b/src/USER-REAXC/reaxc_io_tools.cpp
@@ -43,17 +43,17 @@ int Init_Output_Files( reax_system *system, control_params *control,
 
   if (out_control->write_steps > 0) {
     ret = Init_Traj( system, control, out_control, mpi_data, msg );
-    if( ret == FAILURE )
+    if (ret == FAILURE)
       return ret;
   }
 
-  if( system->my_rank == MASTER_NODE ) {
+  if (system->my_rank == MASTER_NODE) {
     /* These files are written only by the master node */
-    if( out_control->energy_update_freq > 0 ) {
+    if (out_control->energy_update_freq > 0) {
 
       /* init potentials file */
       sprintf( temp, "%s.pot", control->sim_name );
-      if( (out_control->pot = fopen( temp, "w" )) != NULL ) {
+      if ((out_control->pot = fopen( temp, "w" )) != NULL) {
         fflush( out_control->pot );
       }
       else {
@@ -69,7 +69,7 @@ int Init_Output_Files( reax_system *system, control_params *control,
         control->ensemble == iNPT ||
         control->ensemble == sNPT ) {
       sprintf( temp, "%s.prs", control->sim_name );
-      if( (out_control->prs = fopen( temp, "w" )) != NULL ) {
+      if ((out_control->prs = fopen( temp, "w" )) != NULL) {
         fprintf(out_control->prs,"%8s%13s%13s%13s%13s%13s%13s%13s\n",
                 "step", "Pint/norm[x]", "Pint/norm[y]", "Pint/norm[z]",
                 "Pext/Ptot[x]", "Pext/Ptot[y]", "Pext/Ptot[z]", "Pkin/V" );
@@ -90,11 +90,11 @@ int Init_Output_Files( reax_system *system, control_params *control,
 int Close_Output_Files( reax_system *system, control_params *control,
                         output_controls *out_control, mpi_datatypes * /*mpi_data*/ )
 {
-  if( out_control->write_steps > 0 )
+  if (out_control->write_steps > 0)
     End_Traj( system->my_rank, out_control );
 
-  if( system->my_rank == MASTER_NODE ) {
-    if( out_control->energy_update_freq > 0 ) {
+  if (system->my_rank == MASTER_NODE) {
+    if (out_control->energy_update_freq > 0) {
       fclose( out_control->pot );
     }
 
diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp
index c15ba7927c..8a3bb9d322 100644
--- a/src/USER-REAXC/reaxc_list.cpp
+++ b/src/USER-REAXC/reaxc_list.cpp
@@ -97,7 +97,7 @@ int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm)
 
 void Delete_List( reax_list *l, MPI_Comm comm )
 {
-  if( l->allocated == 0 )
+  if (l->allocated == 0)
     return;
   l->allocated = 0;
 
diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp
index 0e71c662aa..92945ebdb5 100644
--- a/src/USER-REAXC/reaxc_lookup.cpp
+++ b/src/USER-REAXC/reaxc_lookup.cpp
@@ -198,9 +198,9 @@ int Init_Lookup_Tables( reax_system *system, control_params *control,
                  MPI_INT, MPI_SUM, mpi_data->world );
 
   for( i = 0; i < num_atom_types; ++i ) {
-    if( aggregated[i] ) {
+    if (aggregated[i]) {
       for( j = i; j < num_atom_types; ++j ) {
-        if( aggregated[j] ) {
+        if (aggregated[j]) {
           LR[i][j].xmin = 0;
           LR[i][j].xmax = control->nonb_cut;
           LR[i][j].n = control->tabulate + 2;
@@ -290,7 +290,7 @@ void Deallocate_Lookup_Tables( reax_system *system )
 
   for( i = 0; i < ntypes; ++i ) {
     for( j = i; j < ntypes; ++j )
-      if( LR[i][j].n ) {
+      if (LR[i][j].n) {
         sfree( LR[i][j].y, "LR[i,j].y" );
         sfree( LR[i][j].H, "LR[i,j].H" );
         sfree( LR[i][j].vdW, "LR[i,j].vdW" );
diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp
index 360a9431cf..6991833799 100644
--- a/src/USER-REAXC/reaxc_multi_body.cpp
+++ b/src/USER-REAXC/reaxc_multi_body.cpp
@@ -95,19 +95,19 @@ void Atom_Energy( reax_system *system, control_params *control,
       system->pair_ptr->ev_tally(i,i,system->n,1,e_lp,0.0,0.0,0.0,0.0,0.0);
 
     /* correction for C2 */
-    if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") )
+    if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C"))
       for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) {
         j = bonds->select.bond_list[pj].nbr;
         type_j = system->my_atoms[j].type;
         if (type_j < 0) continue;
 
-        if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) {
+        if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) {
           twbp = &( system->reax_param.tbp[type_i][type_j]);
           bo_ij = &( bonds->select.bond_list[pj].bo_data );
           Di = workspace->Delta[i];
           vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.);
 
-          if( vov3 > 3. ) {
+          if (vov3 > 3.) {
             data->my_en.e_lp += e_lph = p_lp3 * SQR(vov3-3.0);
 
             deahu2dbo = 2.*p_lp3*(vov3 - 3.);
@@ -132,7 +132,7 @@ void Atom_Energy( reax_system *system, control_params *control,
     sbp_i = &(system->reax_param.sbp[ type_i ]);
 
     /* over-coordination energy */
-    if( sbp_i->mass > 21.0 )
+    if (sbp_i->mass > 21.0)
       dfvl = 0.0;
     else dfvl = 1.0; // only for 1st-row elements
 
diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp
index 6e4582364f..6c912ace50 100644
--- a/src/USER-REAXC/reaxc_nonbonded.cpp
+++ b/src/USER-REAXC/reaxc_nonbonded.cpp
@@ -181,7 +181,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
                         f_tmp,delij[0],delij[1],delij[2]);
       }
 
-      if( control->virial == 0 ) {
+      if (control->virial == 0) {
         rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
         rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
       } else { /* NPT, iNPT or sNPT */
@@ -263,7 +263,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
 
       /* Cubic Spline Interpolation */
       r = (int)(r_ij * t->inv_dx);
-      if( r == 0 )  ++r;
+      if (r == 0)  ++r;
       base = (double)(r+1) * t->dx;
       dif = r_ij - base;
 
@@ -293,7 +293,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
                         f_tmp,delij[0],delij[1],delij[2]);
       }
 
-      if( control->virial == 0 ) {
+      if (control->virial == 0) {
         rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
         rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
       } else { // NPT, iNPT or sNPT
diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp
index 26c006cdac..80faed1e9f 100644
--- a/src/USER-REAXC/reaxc_reset_tools.cpp
+++ b/src/USER-REAXC/reaxc_reset_tools.cpp
@@ -36,11 +36,11 @@ void Reset_Atoms( reax_system* system, control_params *control )
   reax_atom *atom;
 
   system->numH = 0;
-  if( control->hbond_cut > 0 )
+  if (control->hbond_cut > 0)
     for( i = 0; i < system->n; ++i ) {
       atom = &(system->my_atoms[i]);
       if (atom->type < 0) continue;
-      if( system->reax_param.sbp[ atom->type ].p_hbond == 1 )
+      if (system->reax_param.sbp[ atom->type ].p_hbond == 1)
         atom->Hindex = system->numH++;
       else atom->Hindex = -1;
     }
@@ -139,9 +139,9 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control,
     }
 
     /* is reallocation needed? */
-    if( total_bonds >= bonds->num_intrs * DANGER_ZONE ) {
+    if (total_bonds >= bonds->num_intrs * DANGER_ZONE) {
       workspace->realloc.bonds = 1;
-      if( total_bonds >= bonds->num_intrs ) {
+      if (total_bonds >= bonds->num_intrs) {
         fprintf(stderr,
                 "p%d: not enough space for bonds! total=%d allocated=%d\n",
                 system->my_rank, total_bonds, bonds->num_intrs );
@@ -150,14 +150,14 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control,
     }
   }
 
-  if( control->hbond_cut > 0 && system->numH > 0 ) {
+  if (control->hbond_cut > 0 && system->numH > 0) {
     hbonds = (*lists) + HBONDS;
     total_hbonds = 0;
 
     /* reset start-end indexes */
     for( i = 0; i < system->n; ++i ) {
       Hindex = system->my_atoms[i].Hindex;
-      if( Hindex > -1 ) {
+      if (Hindex > -1) {
         Set_Start_Index( Hindex, total_hbonds, hbonds );
         Set_End_Index( Hindex, total_hbonds, hbonds );
         total_hbonds += system->my_atoms[i].num_hbonds;
@@ -165,9 +165,9 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control,
     }
 
     /* is reallocation needed? */
-    if( total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/ ) {
+    if (total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/) {
       workspace->realloc.hbonds = 1;
-      if( total_hbonds >= hbonds->num_intrs ) {
+      if (total_hbonds >= hbonds->num_intrs) {
         fprintf(stderr,
                 "p%d: not enough space for hbonds! total=%d allocated=%d\n",
                 system->my_rank, total_hbonds, hbonds->num_intrs );
diff --git a/src/USER-REAXC/reaxc_system_props.cpp b/src/USER-REAXC/reaxc_system_props.cpp
index 54eeb6da1e..5024feffcf 100644
--- a/src/USER-REAXC/reaxc_system_props.cpp
+++ b/src/USER-REAXC/reaxc_system_props.cpp
@@ -60,7 +60,7 @@ void Compute_System_Energy( reax_system *system, simulation_data *data,
 
   data->my_en.e_tot = data->my_en.e_pot + E_CONV * data->my_en.e_kin;
 
-  if( system->my_rank == MASTER_NODE ) {
+  if (system->my_rank == MASTER_NODE) {
     data->sys_en.e_bond = sys_en[0];
     data->sys_en.e_ov = sys_en[1];
     data->sys_en.e_un = sys_en[2];
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index 1678d0a53c..9e662e7a45 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -58,7 +58,7 @@ void *smalloc( rc_bigint n, const char *name, MPI_Comm comm )
 {
   void *ptr;
 
-  if( n <= 0 ) {
+  if (n <= 0) {
     fprintf( stderr, "WARNING: trying to allocate %ld bytes for array %s. ",
              n, name );
     fprintf( stderr, "returning NULL.\n" );
@@ -66,7 +66,7 @@ void *smalloc( rc_bigint n, const char *name, MPI_Comm comm )
   }
 
   ptr = malloc( n );
-  if( ptr == NULL ) {
+  if (ptr == NULL) {
     fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s",
              n, name );
     MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -81,14 +81,14 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm )
 {
   void *ptr;
 
-  if( n <= 0 ) {
+  if (n <= 0) {
     fprintf( stderr, "WARNING: trying to allocate %ld elements for array %s. ",
              n, name );
     fprintf( stderr, "returning NULL.\n" );
     return NULL;
   }
 
-  if( size <= 0 ) {
+  if (size <= 0) {
     fprintf( stderr, "WARNING: elements size for array %s is %ld. ",
              name, size );
     fprintf( stderr, "returning NULL.\n" );
@@ -96,7 +96,7 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm )
   }
 
   ptr = calloc( n, size );
-  if( ptr == NULL ) {
+  if (ptr == NULL) {
     fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s",
              n*size, name );
     MPI_Abort( comm, INSUFFICIENT_MEMORY );
@@ -109,7 +109,7 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm )
 /* safe free */
 void sfree( void *ptr, const char *name )
 {
-  if( ptr == NULL ) {
+  if (ptr == NULL) {
     fprintf( stderr, "WARNING: trying to free the already NULL pointer %s!\n",
              name );
     return;
diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp
index 2abfbde61d..9ff70e038d 100644
--- a/src/USER-REAXC/reaxc_torsion_angles.cpp
+++ b/src/USER-REAXC/reaxc_torsion_angles.cpp
@@ -74,19 +74,19 @@ double Calculate_Omega( rvec dvec_ij, double r_ij,
   hnhe = r_ij * r_kl * sin_ijk * cos_jkl;
 
   poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl;
-  if( poem < 1e-20 ) poem = 1e-20;
+  if (poem < 1e-20) poem = 1e-20;
 
   tel  = SQR( r_ij ) + SQR( r_jk ) + SQR( r_kl ) - SQR( r_li ) -
     2.0 * ( r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl +
             r_jk * r_kl * cos_jkl );
 
   arg  = tel / poem;
-  if( arg >  1.0 ) arg =  1.0;
-  if( arg < -1.0 ) arg = -1.0;
+  if (arg >  1.0) arg =  1.0;
+  if (arg < -1.0) arg = -1.0;
 
-  if( sin_ijk >= 0 && sin_ijk <= MIN_SINE ) sin_ijk = MIN_SINE;
+  if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE;
   else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE ) sin_ijk = -MIN_SINE;
-  if( sin_jkl >= 0 && sin_jkl <= MIN_SINE ) sin_jkl = MIN_SINE;
+  if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE;
   else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE ) sin_jkl = -MIN_SINE;
 
   // dcos_omega_di
@@ -181,9 +181,9 @@ void Torsion_Angles( reax_system *system, control_params *control,
       bo_jk = &( pbond_jk->bo_data );
       BOA_jk = bo_jk->BO - control->thb_cut;
 
-      if( system->my_atoms[j].orig_id > system->my_atoms[k].orig_id )
+      if (system->my_atoms[j].orig_id > system->my_atoms[k].orig_id)
         continue;
-      if( system->my_atoms[j].orig_id == system->my_atoms[k].orig_id ) {
+      if (system->my_atoms[j].orig_id == system->my_atoms[k].orig_id) {
         if (system->my_atoms[k].x[2] <  system->my_atoms[j].x[2]) continue;
         if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] &&
             system->my_atoms[k].x[1] <  system->my_atoms[j].x[1]) continue;
@@ -192,10 +192,10 @@ void Torsion_Angles( reax_system *system, control_params *control,
             system->my_atoms[k].x[0] <  system->my_atoms[j].x[0]) continue;
       }
 
-      if( bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs) ) {
+      if (bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) {
         pj = pbond_jk->sym_index; // pj points to j on k's list
 
-        if( Num_Entries(pj, thb_intrs) ) {
+        if (Num_Entries(pj, thb_intrs)) {
           type_k = system->my_atoms[k].type;
           Delta_k = workspace->Delta_boc[k];
           r_jk = pbond_jk->d;
@@ -218,7 +218,7 @@ void Torsion_Angles( reax_system *system, control_params *control,
             pbond_ij = &( bonds->select.bond_list[pij] );
             bo_ij = &( pbond_ij->bo_data );
 
-            if( bo_ij->BO > control->thb_cut/*0*/ ) {
+            if (bo_ij->BO > control->thb_cut/*0*/) {
               i = p_ijk->thb;
               type_i = system->my_atoms[i].type;
               r_ij = pbond_ij->d;
@@ -228,7 +228,7 @@ void Torsion_Angles( reax_system *system, control_params *control,
               sin_ijk = sin( theta_ijk );
               cos_ijk = cos( theta_ijk );
               //tan_ijk_i = 1. / tan( theta_ijk );
-              if( sin_ijk >= 0 && sin_ijk <= MIN_SINE )
+              if (sin_ijk >= 0 && sin_ijk <= MIN_SINE)
                 tan_ijk_i = cos_ijk / MIN_SINE;
               else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE )
                 tan_ijk_i = cos_ijk / -MIN_SINE;
@@ -260,7 +260,7 @@ void Torsion_Angles( reax_system *system, control_params *control,
                   sin_jkl = sin( theta_jkl );
                   cos_jkl = cos( theta_jkl );
                   //tan_jkl_i = 1. / tan( theta_jkl );
-                  if( sin_jkl >= 0 && sin_jkl <= MIN_SINE )
+                  if (sin_jkl >= 0 && sin_jkl <= MIN_SINE)
                     tan_jkl_i = cos_jkl / MIN_SINE;
                   else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE )
                     tan_jkl_i = cos_jkl / -MIN_SINE;
@@ -357,7 +357,7 @@ void Torsion_Angles( reax_system *system, control_params *control,
                   bo_jk->Cdbo += (CEtors5 + CEconj2);
                   bo_kl->Cdbo += (CEtors6 + CEconj3);
 
-                  if( control->virial == 0 ) {
+                  if (control->virial == 0) {
                     /* dcos_theta_ijk */
                     rvec_ScaledAdd( workspace->f[i],
                                     CEtors7 + CEconj4, p_ijk->dcos_dk );
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index 946833afaa..648719af4f 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -32,12 +32,12 @@
 int Reallocate_Output_Buffer( output_controls *out_control, int req_space,
                               MPI_Comm comm )
 {
-  if( out_control->buffer_len > 0 )
+  if (out_control->buffer_len > 0)
     free( out_control->buffer );
 
   out_control->buffer_len = (int)(req_space*SAFE_ZONE);
   out_control->buffer = (char*) malloc(out_control->buffer_len*sizeof(char));
-  if( out_control->buffer == NULL ) {
+  if (out_control->buffer == NULL) {
     fprintf( stderr,
              "insufficient memory for required buffer size %d. terminating!\n",
              (int) (req_space*SAFE_ZONE) );
@@ -51,7 +51,7 @@ int Reallocate_Output_Buffer( output_controls *out_control, int req_space,
 void Write_Skip_Line( output_controls *out_control, mpi_datatypes * /*mpi_data*/,
                       int my_rank, int skip, int num_section )
 {
-  if( my_rank == MASTER_NODE )
+  if (my_rank == MASTER_NODE)
     fprintf( out_control->strj, INT2_LINE,
              "chars_to_skip_section:", skip, num_section );
 }
@@ -82,11 +82,11 @@ int Write_Header( reax_system *system, control_params *control,
   num_hdr_lines = NUM_HEADER_LINES;
   my_hdr_lines = num_hdr_lines * ( system->my_rank == MASTER_NODE );
   buffer_req = my_hdr_lines * HEADER_LINE_LEN;
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   /* only the master node writes into trajectory header */
-  if( system->my_rank == MASTER_NODE ) {
+  if (system->my_rank == MASTER_NODE) {
     /* clear the contents of line & buffer */
     out_control->line[0] = 0;
     out_control->buffer[0] = 0;
@@ -252,7 +252,7 @@ int Write_Header( reax_system *system, control_params *control,
   }
 
   /* dump out the buffer */
-  if( system->my_rank == MASTER_NODE )
+  if (system->my_rank == MASTER_NODE)
     fprintf( out_control->strj, "%s", out_control->buffer );
 
   return SUCCESS;
@@ -273,11 +273,11 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/,
   Write_Skip_Line( out_control, mpi_data, me,
                    system->bigN * INIT_DESC_LEN, system->bigN );
 
-  if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE )
+  if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE)
     buffer_req = system->bigN * INIT_DESC_LEN + 1;
   else buffer_req = system->n * INIT_DESC_LEN + 1;
 
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   out_control->line[0] = 0;
@@ -297,7 +297,7 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/,
   } else {
     buffer_len = system->n * INIT_DESC_LEN;
     for( i = 0; i < np; ++i )
-      if( i != MASTER_NODE ) {
+      if (i != MASTER_NODE) {
         MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len,
                   MPI_CHAR, i, np*INIT_DESCS+i, mpi_data->world, &status );
         MPI_Get_count( &status, MPI_CHAR, &cnt );
@@ -342,7 +342,7 @@ int Init_Traj( reax_system *system, control_params *control,
 
   /* write trajectory header and atom info, if applicable */
   if( out_control->traj_method == REG_TRAJ) {
-    if( system->my_rank == MASTER_NODE )
+    if (system->my_rank == MASTER_NODE)
       out_control->strj = fopen( fname, "w" );
   } else {
     strcpy( msg, "init_traj: unknown trajectory option" );
@@ -366,11 +366,11 @@ int Write_Frame_Header( reax_system *system, control_params *control,
   num_frm_hdr_lines = 22;
   my_frm_hdr_lines = num_frm_hdr_lines * ( me == MASTER_NODE );
   buffer_req = my_frm_hdr_lines * HEADER_LINE_LEN;
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   /* only the master node writes into trajectory header */
-  if( me == MASTER_NODE ) {
+  if (me == MASTER_NODE) {
     /* clear the contents of line & buffer */
     out_control->line[0] = 0;
     out_control->buffer[0] = 0;
@@ -473,7 +473,7 @@ int Write_Frame_Header( reax_system *system, control_params *control,
   }
 
   /* dump out the buffer */
-  if( system->my_rank == MASTER_NODE )
+  if (system->my_rank == MASTER_NODE)
     fprintf( out_control->strj, "%s", out_control->buffer );
 
   return SUCCESS;
@@ -495,11 +495,11 @@ int Write_Atoms( reax_system *system, control_params * /*control*/,
   Write_Skip_Line( out_control, mpi_data, me,
                    system->bigN*line_len, system->bigN );
 
-  if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE )
+  if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE)
     buffer_req = system->bigN * line_len + 1;
   else buffer_req = system->n * line_len + 1;
 
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   /* fill in buffer */
@@ -545,7 +545,7 @@ int Write_Atoms( reax_system *system, control_params * /*control*/,
   } else {
     buffer_len = system->n * line_len;
     for( i = 0; i < np; ++i )
-      if( i != MASTER_NODE ) {
+      if (i != MASTER_NODE) {
         MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len,
                   MPI_CHAR, i, np*ATOM_LINES+i, mpi_data->world, &status );
         MPI_Get_count( &status, MPI_CHAR, &cnt );
@@ -587,11 +587,11 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds,
 
   Write_Skip_Line( out_control, mpi_data, me, num_bonds*line_len, num_bonds );
 
-  if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE )
+  if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE)
     buffer_req = num_bonds * line_len + 1;
   else buffer_req = my_bonds * line_len + 1;
 
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   /* fill in the buffer */
@@ -635,7 +635,7 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds,
   } else {
     buffer_len = my_bonds * line_len;
     for( i = 0; i < np; ++i )
-      if( i != MASTER_NODE ) {
+      if (i != MASTER_NODE) {
         MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len,
                   MPI_CHAR, i, np*BOND_LINES+i, mpi_data->world, &status );
         MPI_Get_count( &status, MPI_CHAR, &cnt );
@@ -671,7 +671,7 @@ int Write_Angles( reax_system *system, control_params *control,
       bo_ij = &(bonds->select.bond_list[pi]);
       i     = bo_ij->nbr;
 
-      if( bo_ij->bo_data.BO >= control->bg_cut ) // physical j&i bond
+      if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond
         for( pk = Start_Index( pi, thb_intrs );
              pk < End_Index( pi, thb_intrs ); ++pk ) {
           angle_ijk = &(thb_intrs->select.three_body_list[pk]);
@@ -688,11 +688,11 @@ int Write_Angles( reax_system *system, control_params *control,
 
   Write_Skip_Line( out_control, mpi_data, me, num_angles*line_len, num_angles );
 
-  if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE )
+  if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE)
     buffer_req = num_angles * line_len + 1;
   else buffer_req = my_angles * line_len + 1;
 
-  if( buffer_req > out_control->buffer_len * DANGER_ZONE )
+  if (buffer_req > out_control->buffer_len * DANGER_ZONE)
     Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world );
 
   /* fill in the buffer */
@@ -704,7 +704,7 @@ int Write_Angles( reax_system *system, control_params *control,
       bo_ij = &(bonds->select.bond_list[pi]);
       i     = bo_ij->nbr;
 
-      if( bo_ij->bo_data.BO >= control->bg_cut ) // physical j&i bond
+      if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond
         for( pk = Start_Index( pi, thb_intrs );
              pk < End_Index( pi, thb_intrs ); ++pk ) {
           angle_ijk = &(thb_intrs->select.three_body_list[pk]);
@@ -730,7 +730,7 @@ int Write_Angles( reax_system *system, control_params *control,
   } else {
     buffer_len = my_angles * line_len;
     for( i = 0; i < np; ++i )
-      if( i != MASTER_NODE ) {
+      if (i != MASTER_NODE) {
         MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len,
                   MPI_CHAR, i, np*ANGLE_LINES+i, mpi_data->world, &status );
         MPI_Get_count( &status, MPI_CHAR, &cnt );
@@ -750,13 +750,13 @@ int Append_Frame( reax_system *system, control_params *control,
 {
   Write_Frame_Header( system, control, data, out_control, mpi_data );
 
-  if( out_control->write_atoms )
+  if (out_control->write_atoms)
     Write_Atoms( system, control, out_control, mpi_data );
 
-  if( out_control->write_bonds )
+  if (out_control->write_bonds)
     Write_Bonds( system, control, (*lists + BONDS), out_control, mpi_data );
 
-  if( out_control->write_angles )
+  if (out_control->write_angles)
     Write_Angles( system, control, (*lists + BONDS), (*lists + THREE_BODIES),
                   out_control, mpi_data );
 
@@ -766,7 +766,7 @@ int Append_Frame( reax_system *system, control_params *control,
 
 int End_Traj( int my_rank, output_controls *out_control )
 {
-  if( my_rank == MASTER_NODE )
+  if (my_rank == MASTER_NODE)
     fclose( out_control->strj );
 
   free( out_control->buffer );
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index df51d1034c..ae9367deff 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -44,8 +44,8 @@ void Calculate_Theta( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk,
                       double *theta, double *cos_theta )
 {
   (*cos_theta) = Dot( dvec_ji, dvec_jk, 3 ) / ( d_ji * d_jk );
-  if( *cos_theta > 1. ) *cos_theta  = 1.0;
-  if( *cos_theta < -1. ) *cos_theta  = -1.0;
+  if (*cos_theta > 1.) *cos_theta  = 1.0;
+  if (*cos_theta < -1.) *cos_theta  = -1.0;
 
   (*theta) = acos( *cos_theta );
 }
@@ -151,13 +151,13 @@ void Valence_Angles( reax_system *system, control_params *control,
     SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
     dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj );
 
-    if( SBO <= 0 )
+    if (SBO <= 0)
       SBO2 = 0, CSBO2 = 0;
-    else if( SBO > 0 && SBO <= 1 ) {
+    else if (SBO > 0 && SBO <= 1) {
         SBO2 = pow( SBO, p_val9 );
         CSBO2 = p_val9 * pow( SBO, p_val9 - 1 );
     }
-    else if( SBO > 1 && SBO < 2 ) {
+    else if (SBO > 1 && SBO < 2) {
       SBO2 = 2 - pow( 2-SBO, p_val9 );
       CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 );
     }
@@ -183,7 +183,7 @@ void Valence_Angles( reax_system *system, control_params *control,
           end_pk = End_Index( pk, thb_intrs );
 
           for( t = start_pk; t < end_pk; ++t )
-            if( thb_intrs->select.three_body_list[t].thb == i ) {
+            if (thb_intrs->select.three_body_list[t].thb == i) {
               p_ijk = &(thb_intrs->select.three_body_list[num_thb_intrs] );
               p_kji = &(thb_intrs->select.three_body_list[t]);
 
@@ -220,7 +220,7 @@ void Valence_Angles( reax_system *system, control_params *control,
           p_ijk->theta = theta;
 
           sin_theta = sin( theta );
-          if( sin_theta < 1.0e-5 )
+          if (sin_theta < 1.0e-5)
             sin_theta = 1.0e-5;
 
           ++num_thb_intrs;
@@ -233,7 +233,7 @@ void Valence_Angles( reax_system *system, control_params *control,
             thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );
 
             for( cnt = 0; cnt < thbh->cnt; ++cnt ) {
-              if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) {
+              if (fabs(thbh->prm[cnt].p_val1) > 0.001) {
                 thbp = &( thbh->prm[cnt] );
 
                 /* ANGLE ENERGY */
@@ -263,7 +263,7 @@ void Valence_Angles( reax_system *system, control_params *control,
                 theta_0 = DEG2RAD( theta_0 );
 
                 expval2theta  = exp( -p_val2 * SQR(theta_0 - theta) );
-                if( p_val1 >= 0 )
+                if (p_val1 >= 0)
                   expval12theta = p_val1 * (1.0 - expval2theta);
                 else // To avoid linear Me-H-Me angles (6/6/06)
                   expval12theta = p_val1 * -expval2theta;
@@ -354,7 +354,7 @@ void Valence_Angles( reax_system *system, control_params *control,
                     bo_jt->Cdbopi2 += CEval5;
                 }
 
-                if( control->virial == 0 ) {
+                if (control->virial == 0) {
                   rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di );
                   rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
                   rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk );
@@ -402,9 +402,9 @@ void Valence_Angles( reax_system *system, control_params *control,
     }
   }
 
-  if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) {
+  if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) {
     workspace->realloc.num_3body = num_thb_intrs;
-    if( num_thb_intrs > thb_intrs->num_intrs ) {
+    if (num_thb_intrs > thb_intrs->num_intrs) {
       fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d",
                data->step, num_thb_intrs, thb_intrs->num_intrs );
       MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/USER-REAXC/reaxc_vector.cpp
index 977b17a6dc..b54d329ce9 100644
--- a/src/USER-REAXC/reaxc_vector.cpp
+++ b/src/USER-REAXC/reaxc_vector.cpp
@@ -105,7 +105,7 @@ void rtensor_MatVec( rvec ret, rtensor m, rvec v )
   int i;
   rvec temp;
 
-  if( ret == v )
+  if (ret == v)
     {
       for( i = 0; i < 3; ++i )
         temp[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2];
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 621e29ff4b..f884530fd9 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -90,7 +90,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg], "surface") == 0) {
       if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
       // group all is a special case where we just skip group testing
-      if(strcmp(arg[iarg+1], "all") == 0) {
+      if (strcmp(arg[iarg+1], "all") == 0) {
         surface = VOROSURF_ALL;
       } else {
         sgroup = group->find(arg[iarg+1]);
@@ -266,7 +266,7 @@ void ComputeVoronoi::buildCells()
   double **x = atom->x;
 
   // setup bounds for voro++ domain for orthogonal and triclinic simulation boxes
-  if( domain->triclinic ) {
+  if (domain->triclinic) {
     // triclinic box: embed parallelepiped into orthogonal voro++ domain
 
     // cutghost is in lamda coordinates for triclinic boxes, use subxx_lamda
@@ -356,7 +356,7 @@ void ComputeVoronoi::buildCells()
 
     // pass coordinates for local and ghost atoms to voro++
     for (i = 0; i < nall; i++) {
-      if( !onlyGroup || (mask[i] & groupbit) )
+      if (!onlyGroup || (mask[i] & groupbit))
         con_poly->put(i,x[i][0],x[i][1],x[i][2],rfield[i]);
     }
   } else {
@@ -374,7 +374,7 @@ void ComputeVoronoi::buildCells()
 
     // pass coordinates for local and ghost atoms to voro++
     for (i = 0; i < nall; i++)
-      if( !onlyGroup || (mask[i] & groupbit) )
+      if (!onlyGroup || (mask[i] & groupbit))
         con_mono->put(i,x[i][0],x[i][1],x[i][2]);
   }
 }
@@ -625,7 +625,7 @@ double ComputeVoronoi::memory_usage()
 void ComputeVoronoi::compute_vector()
 {
   invoked_vector = update->ntimestep;
-  if( invoked_peratom < invoked_vector ) compute_peratom();
+  if (invoked_peratom < invoked_vector) compute_peratom();
 
   for( int i=0; i<size_vector; ++i ) sendvector[i] = edge[i];
   MPI_Allreduce(sendvector,edge,size_vector,MPI_DOUBLE,MPI_SUM,world);
@@ -636,7 +636,7 @@ void ComputeVoronoi::compute_vector()
 void ComputeVoronoi::compute_local()
 {
   invoked_local = update->ntimestep;
-  if( invoked_peratom < invoked_local ) compute_peratom();
+  if (invoked_peratom < invoked_local) compute_peratom();
 }
 
 /* ---------------------------------------------------------------------- */

From 1991ff6c48706c2819f259f02a2cd790fefa2338 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Dec 2018 17:08:12 -0500
Subject: [PATCH 129/405] consistent formatting: replace "if( XXX)" with "if
 (XXX)"

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp              |  4 ++--
 src/KOKKOS/pair_reaxc_kokkos.cpp                |  8 ++++----
 src/MANYBODY/pair_comb3.cpp                     |  6 +++---
 src/MANYBODY/pair_lcbop.cpp                     |  2 +-
 src/MISC/xdr_compat.cpp                         |  4 ++--
 src/MOLECULE/bond_gromos.cpp                    |  4 ++--
 src/MOLECULE/bond_harmonic.cpp                  |  4 ++--
 src/QEQ/fix_qeq.cpp                             |  4 ++--
 src/QEQ/fix_qeq_dynamic.cpp                     |  4 ++--
 src/QEQ/fix_qeq_fire.cpp                        |  4 ++--
 src/QEQ/fix_qeq_point.cpp                       |  2 +-
 src/QEQ/fix_qeq_shielded.cpp                    |  2 +-
 src/QEQ/fix_qeq_slater.cpp                      |  2 +-
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp   |  8 ++++----
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp   |  6 +++---
 src/USER-MANIFOLD/manifold_gaussian_bump.cpp    |  8 ++++----
 src/USER-MANIFOLD/manifold_thylakoid_shared.cpp |  2 +-
 src/USER-MESO/pair_edpd.cpp                     |  2 +-
 src/USER-MESO/pair_tdpd.cpp                     |  2 +-
 src/USER-OMP/pair_reaxc_omp.cpp                 |  2 +-
 src/USER-OMP/reaxc_bond_orders_omp.cpp          |  8 ++++----
 src/USER-OMP/reaxc_init_md_omp.cpp              |  2 +-
 src/USER-OMP/reaxc_multi_body_omp.cpp           |  4 ++--
 src/USER-OMP/reaxc_nonbonded_omp.cpp            |  4 ++--
 src/USER-OMP/reaxc_torsion_angles_omp.cpp       |  2 +-
 src/USER-OMP/reaxc_valence_angles_omp.cpp       |  6 +++---
 src/USER-QUIP/pair_quip.cpp                     |  2 +-
 src/USER-REAXC/pair_reaxc.cpp                   |  2 +-
 src/USER-REAXC/reaxc_bond_orders.cpp            |  4 ++--
 src/USER-REAXC/reaxc_bonds.cpp                  |  4 ++--
 src/USER-REAXC/reaxc_forces.cpp                 | 12 ++++++------
 src/USER-REAXC/reaxc_init_md.cpp                |  2 +-
 src/USER-REAXC/reaxc_multi_body.cpp             |  6 +++---
 src/USER-REAXC/reaxc_nonbonded.cpp              |  6 +++---
 src/USER-REAXC/reaxc_torsion_angles.cpp         |  6 +++---
 src/USER-REAXC/reaxc_traj.cpp                   |  2 +-
 src/USER-REAXC/reaxc_valence_angles.cpp         |  8 ++++----
 37 files changed, 80 insertions(+), 80 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 578afd2077..52a90eda01 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -1115,7 +1115,7 @@ int FixQEqReaxKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *bu
 {
   int m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0; m < n; m++) buf[m] = h_d[list[m]];
   else if( pack_flag == 2 )
     for(m = 0; m < n; m++) buf[m] = h_s[list[m]];
@@ -1134,7 +1134,7 @@ void FixQEqReaxKokkos<DeviceType>::unpack_forward_comm(int n, int first, double
 {
   int i, m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0, i = first; m < n; m++, i++) h_d[i] = buf[m];
   else if( pack_flag == 2)
     for(m = 0, i = first; m < n; m++, i++) h_s[i] = buf[m];
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 22e3e6b28f..d78927b79a 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -1534,7 +1534,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
     // hbond list
     if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) {
       jhb = paramssing(jtype).p_hbond;
-      if( ihb == 1 && jhb == 2) {
+      if (ihb == 1 && jhb == 2) {
         const int jj_index = hb_index - hb_first_i;
         if (jj_index >= maxhb) {
           d_resize_hb() = 1;
@@ -1702,7 +1702,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
     // hbond list
     if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) {
       jhb = paramssing(jtype).p_hbond;
-      if( ihb == 1 && jhb == 2) {
+      if (ihb == 1 && jhb == 2) {
         if (NEIGHFLAG == HALF) {
           j_index = hb_first_i + d_hb_num[i];
           d_hb_num[i]++;
@@ -1925,7 +1925,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<
     // hbond list
     if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) {
       jhb = paramssing(jtype).p_hbond;
-      if( ihb == 1 && jhb == 2) {
+      if (ihb == 1 && jhb == 2) {
         if (NEIGHFLAG == HALF) {
           j_index = hb_first_i + d_hb_num[i];
           d_hb_num[i]++;
@@ -3476,7 +3476,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
     F_FLOAT estriph = 0.0;
 
     if (BO_i >= 1.00) {
-      if( gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) ||
+      if (gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) ||
                          (jmass == 12.0000 && imass == 15.9990) ) {
         const F_FLOAT exphu = exp(-gp[7] * SQR(BO_i - 2.50) );
         const F_FLOAT exphua1 = exp(-gp[3] * (d_total_bo[i]-BO_i));
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 8e7a59d15f..d82f6dfed0 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -208,7 +208,7 @@ void PairComb3::coeff(int narg, char **arg)
   nelements = 0;
   for (i = 3; i < narg; i++) {
     if ((strcmp(arg[i],"C") == 0) && (cflag == 0)) {
-      if( comm->me == 0 && screen) fprintf(screen,
+      if (comm->me == 0 && screen) fprintf(screen,
       " PairComb3: Found C: reading additional library file\n");
     read_lib();
     cflag = 1;
@@ -922,7 +922,7 @@ void PairComb3::Short_neigh()
 
       icontrol = params[iparam_ij].jelementgp;
 
-      if( icontrol == 1)
+      if (icontrol == 1)
           xcctmp[i] += comb_fc(rr1,&params[iparam_ij]) * params[iparam_ij].pcross;
       if (icontrol == 2)
           xchtmp[i] += comb_fc(rr1,&params[iparam_ij]) * params[iparam_ij].pcross;
@@ -1382,7 +1382,7 @@ void PairComb3::compute(int eflag, int vflag)
         }
 
         // torsion and radical: apply to all C-C bonds
-        if( params[iparam_ijk].tor_flag != 0 && fabs(ptorr)>1.0e-8) {
+        if (params[iparam_ijk].tor_flag != 0 && fabs(ptorr)>1.0e-8) {
           srmu = vec3_dot(delrj,delrk)/(sqrt(rsq1*rsq2));
           srmu = sqrt(1.0-srmu*srmu);
 
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 7d683e8ed8..0c8b3ef2a6 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -122,7 +122,7 @@ void PairLCBOP::allocate()
 ------------------------------------------------------------------------- */
 
 void PairLCBOP::settings(int narg, char **/*arg*/) {
-  if( narg != 0 ) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 0 ) error->all(FLERR,"Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp
index 0f4d73cdd9..2d8d0ce7e5 100644
--- a/src/MISC/xdr_compat.cpp
+++ b/src/MISC/xdr_compat.cpp
@@ -70,7 +70,7 @@ static xdr_uint32_t xdr_swapbytes(xdr_uint32_t x)
 static xdr_uint32_t xdr_htonl(xdr_uint32_t x)
 {
   short s=0x0F00;
-  if( *((char *)&s)==(char)0x0F) {
+  if (*((char *)&s)==(char)0x0F) {
     /* bigendian, do nothing */
     return x;
   } else {
@@ -82,7 +82,7 @@ static xdr_uint32_t xdr_htonl(xdr_uint32_t x)
 static xdr_uint32_t xdr_ntohl(xdr_uint32_t x)
 {
   short s=0x0F00;
-  if( *((char *)&s)==(char)0x0F) {
+  if (*((char *)&s)==(char)0x0F) {
     /* bigendian, do nothing */
     return x;
   } else {
diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
index 279f4fb2d4..57091903af 100644
--- a/src/MOLECULE/bond_gromos.cpp
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -204,7 +204,7 @@ double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/,
 void *BondGromos::extract( char *str, int &dim )
 {
   dim = 1;
-  if( strcmp(str,"kappa")==0) return (void*) k;
-  if( strcmp(str,"r0")==0) return (void*) r0;
+  if (strcmp(str,"kappa")==0) return (void*) k;
+  if (strcmp(str,"r0")==0) return (void*) r0;
   return NULL;
 }
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index f795610b37..fb4581d0d6 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -207,8 +207,8 @@ double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/,
 void *BondHarmonic::extract( char *str, int &dim )
 {
   dim = 1;
-  if( strcmp(str,"kappa")==0) return (void*) k;
-  if( strcmp(str,"r0")==0) return (void*) r0;
+  if (strcmp(str,"kappa")==0) return (void*) k;
+  if (strcmp(str,"r0")==0) return (void*) r0;
   return NULL;
 }
 
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 49e0a6d423..ab412338d8 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -475,7 +475,7 @@ int FixQEq::pack_forward_comm(int n, int *list, double *buf,
 {
   int m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0; m < n; m++) buf[m] = d[list[m]];
   else if( pack_flag == 2 )
     for(m = 0; m < n; m++) buf[m] = s[list[m]];
@@ -493,7 +493,7 @@ void FixQEq::unpack_forward_comm(int n, int first, double *buf)
 {
   int i, m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m];
   else if( pack_flag == 2)
     for(m = 0, i = first; m < n; m++, i++) s[i] = buf[m];
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index 1f1dd966f5..ba88f4f1c3 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -103,7 +103,7 @@ void FixQEqDynamic::pre_force(int /*vflag*/)
 
   if (update->ntimestep % nevery) return;
 
-  if( atom->nmax > nmax ) reallocate_storage();
+  if (atom->nmax > nmax) reallocate_storage();
 
   inum = list->inum;
   ilist = list->ilist;
@@ -265,7 +265,7 @@ void FixQEqDynamic::unpack_forward_comm(int n, int first, double *buf)
 {
   int i, m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
   else if( pack_flag == 2)
     for(m = 0, i = first; m < n; m++, i++) qf[i] = buf[m];
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index a8591c2b9b..1e3686f99c 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -122,7 +122,7 @@ void FixQEqFire::pre_force(int /*vflag*/)
 
   if (ntimestep % nevery) return;
 
-  if( atom->nmax > nmax ) reallocate_storage();
+  if (atom->nmax > nmax) reallocate_storage();
 
   inum = list->inum;
   ilist = list->ilist;
@@ -329,7 +329,7 @@ void FixQEqFire::unpack_forward_comm(int n, int first, double *buf)
 {
   int i, m;
 
-  if( pack_flag == 1)
+  if (pack_flag == 1)
     for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
   else if( pack_flag == 2)
     for(m = 0, i = first; m < n; m++, i++) qf[i] = buf[m];
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 2afedbaa69..9517343974 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -73,7 +73,7 @@ void FixQEqPoint::pre_force(int /*vflag*/)
 
   nlocal = atom->nlocal;
 
-  if( atom->nmax > nmax ) reallocate_storage();
+  if (atom->nmax > nmax) reallocate_storage();
 
   if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 1c59474b47..7fe273fc40 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -117,7 +117,7 @@ void FixQEqShielded::pre_force(int /*vflag*/)
 
   nlocal = atom->nlocal;
 
-  if( atom->nmax > nmax ) reallocate_storage();
+  if (atom->nmax > nmax) reallocate_storage();
 
   if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 68edbd80f7..3443a519a2 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -114,7 +114,7 @@ void FixQEqSlater::pre_force(int /*vflag*/)
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
 
-  if( atom->nmax > nmax ) reallocate_storage();
+  if (atom->nmax > nmax) reallocate_storage();
 
   if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
     reallocate_matrix();
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index e86b3c97ea..794a324f03 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -84,8 +84,8 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
                                             int error_on_unknown_keyword )
   : Fix(lmp,narg,arg)
 {
-  if( lmp->citeme) lmp->citeme->add(cite_fix_nve_manifold_rattle);
-  if( narg < 6 ) error->all(FLERR, "Illegal fix nve/manifold/rattle command");
+  if (lmp->citeme) lmp->citeme->add(cite_fix_nve_manifold_rattle);
+  if (narg < 6 ) error->all(FLERR, "Illegal fix nve/manifold/rattle command");
 
   // Set all bits/settings:
   time_integrate = 1;
@@ -135,12 +135,12 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
       is_var[i] = 0;
     }
     tstrs[i] = new char[len];
-    if( tstrs[i] == NULL ) error->all(FLERR,"Error allocating space for args.");
+    if (tstrs[i] == NULL ) error->all(FLERR,"Error allocating space for args.");
     strcpy( tstrs[i], arg[i+6] + offset );
   }
 
   ptr_m->params = new double[nvars];
-  if( !ptr_m->params ) error->all(FLERR,"Failed to allocate params!");
+  if (!ptr_m->params ) error->all(FLERR,"Failed to allocate params!");
   for( int i = 0; i < nvars; ++i ){
     // If param i was variable type, it will be set later...
     ptr_m->params[i] = is_var[i] ? 0.0 : force->numeric( FLERR, arg[i+6] );
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 1e9d0015f1..a4eed66336 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -86,7 +86,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_nvt_manifold_rattle);
 
-  if( narg < 6 ) error->all(FLERR,"Illegal fix nvt/manifold/rattle command");
+  if (narg < 6 ) error->all(FLERR,"Illegal fix nvt/manifold/rattle command");
 
   // Set all bits/settings:
   dof_flag = 1;
@@ -132,7 +132,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
 
   reset_dt();
 
-  if( !got_temp ) error->all(FLERR,"Fix nvt/manifold/rattle needs 'temp'!");
+  if (!got_temp ) error->all(FLERR,"Fix nvt/manifold/rattle needs 'temp'!");
 
   if (t_period < 0.0) {
     error->all(FLERR,"Fix nvt/manifold/rattle damping parameter must be > 0.0");
@@ -341,7 +341,7 @@ void FixNVTManifoldRattle::nh_v_temp()
   double **v = atom->v;
   int *mask  = atom->mask;
   int nlocal = atom->nlocal;
-  if( igroup == atom->firstgroup) nlocal = atom->nfirst;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
 
 
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index c40f3c73bb..b9b7ae7279 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -42,10 +42,10 @@ public:
 
   void test()
   {
-    if( fabs( x(0) - x0 ) > 1e-8 ) err->one(FLERR, "x0 wrong");
-    if( fabs( x(1) - x1 ) > 1e-8 ) err->one(FLERR, "x1 wrong");
-    if( fabs( y(0) - y0 ) > 1e-8 ) err->one(FLERR, "y0 wrong");
-    if( fabs( y(1) - y1 ) > 1e-8 ) err->one(FLERR, "y1 wrong");
+    if (fabs( x(0) - x0 ) > 1e-8 ) err->one(FLERR, "x0 wrong");
+    if (fabs( x(1) - x1 ) > 1e-8 ) err->one(FLERR, "x1 wrong");
+    if (fabs( y(0) - y0 ) > 1e-8 ) err->one(FLERR, "y0 wrong");
+    if (fabs( y(1) - y1 ) > 1e-8 ) err->one(FLERR, "y1 wrong");
   }
 
   double get_t_from_x( double xx ) const
diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
index 78735421c7..1c6b4dd06a 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp
@@ -38,7 +38,7 @@ thyla_part::thyla_part( int type, double *args, double xlo, double ylo, double z
         return;
       }
       // The others should be 1.
-      if(  (args[0] != 1.0) && (args[0] != 0.0) &&
+      if ( (args[0] != 1.0) && (args[0] != 0.0) &&
            (args[1] != 1.0) && (args[1] != 0.0) &&
            (args[2] != 1.0) && (args[2] != 0.0) ){
         err_flag = -1;
diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp
index 5ed63a2a8b..1f6222944a 100644
--- a/src/USER-MESO/pair_edpd.cpp
+++ b/src/USER-MESO/pair_edpd.cpp
@@ -191,7 +191,7 @@ void PairEDPD::compute(int eflag, int vflag)
 
         // heat transfer
         double dQc,dQd,dQr;
-        if( r < cutT[itype][jtype]) {
+        if (r < cutT[itype][jtype]) {
           double wrT = 1.0 - r/cutT[itype][jtype];
           wrT = MAX(0.0,MIN(1.0,wrT));
           wrT = pow(wrT, 0.5*powerT[itype][jtype]);
diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp
index 821d8c0486..a41282c0d8 100644
--- a/src/USER-MESO/pair_tdpd.cpp
+++ b/src/USER-MESO/pair_tdpd.cpp
@@ -161,7 +161,7 @@ void PairTDPD::compute(int eflag, int vflag)
         f[i][2] += delz*fpair;
 
         // chemical concentration transport
-        if( r < cutcc[itype][jtype]) {
+        if (r < cutcc[itype][jtype]) {
           for(int k=0; k<cc_species; k++) {
             double wcr = 1.0 - r/cutcc[itype][jtype];
             wcr = MAX(0,wcr);
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index da16ee518b..63beb61be6 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -205,7 +205,7 @@ void PairReaxCOMP::compute(int eflag, int vflag)
   system->big_box.box_norms[0] = 0;
   system->big_box.box_norms[1] = 0;
   system->big_box.box_norms[2] = 0;
-  if( comm->me == 0 ) t_start = MPI_Wtime();
+  if (comm->me == 0 ) t_start = MPI_Wtime();
   // setup data structures
 
   setup();
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 7edc593aa2..33780f5e3f 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -113,7 +113,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
 
   rvec_Add(workspace->forceReduction[reductionOffset+i],temp );
 
-  if( system->pair_ptr->vflag_atom) {
+  if (system->pair_ptr->vflag_atom) {
     rvec_Scale(fi_tmp, -1.0, temp);
     rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x );
 
@@ -147,7 +147,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
 
   rvec_Add(workspace->forceReduction[reductionOffset+j],temp );
 
-  if( system->pair_ptr->vflag_atom) {
+  if (system->pair_ptr->vflag_atom) {
     rvec_Scale(fj_tmp, -1.0, temp);
     rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x );
 
@@ -490,7 +490,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
         if(type_j < 0) continue;
         bo_ij = &( bonds->select.bond_list[pj].bo_data );
 
-        if( i < j || workspace->bond_mark[j] > 3) {
+        if (i < j || workspace->bond_mark[j] > 3) {
           twbp = &( system->reax_param.tbp[type_i][type_j] );
 
           if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) {
@@ -654,7 +654,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data
         type_j = system->my_atoms[j].type;
         if(type_j < 0) continue;
 
-        if( i < j || workspace->bond_mark[j] > 3) {
+        if (i < j || workspace->bond_mark[j] > 3) {
           // Computed in previous for-loop
         } else {
           /* We only need to update bond orders from bo_ji
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index 4266c62a1c..bd15b3b9df 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -166,7 +166,7 @@ void InitializeOMP( reax_system *system, control_params *control,
       MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
     }
 
-  if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: could not open output files! terminating...\n",
              system->my_rank );
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index e3fa568a33..7552e7a733 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -128,7 +128,7 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */,
     if(numbonds > 0) workspace->CdDelta[i] += CElp;  // lp - 1st term
 
     /* tally into per-atom energy */
-    if( system->pair_ptr->evflag)
+    if (system->pair_ptr->evflag)
       pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1,
                                         e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
 
@@ -155,7 +155,7 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */,
             workspace->CdDelta[i] += deahu2dsbo;
 
             /* tally into per-atom energy */
-            if( system->pair_ptr->evflag)
+            if (system->pair_ptr->evflag)
               pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, system->n, 1,
                                                 e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
           }
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index 128767202b..41b1474791 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -208,7 +208,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
           ( dTap -  Tap * r_ij / dr3gamij_1 ) / dr3gamij_3;
 
         /* tally into per-atom energy */
-        if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+        if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
           pe_vdw = Tap * (e_vdW + e_core + e_lg);
           rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
                           -1., system->my_atoms[j].x );
@@ -349,7 +349,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
         CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q;
 
         /* tally into per-atom energy */
-        if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+        if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
           rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
                           -1., system->my_atoms[j].x );
           f_tmp = -(CEvd + CEclmb);
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
index 2b2ed3af4a..d290dc264f 100644
--- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -417,7 +417,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control,
                   }
 
                   /* tally into per-atom virials */
-                  if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+                  if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
 
                     // acquire vectors
                     rvec_ScaledSum( delil, 1., system->my_atoms[l].x,
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index d4e07764d1..4164d39cab 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -561,7 +561,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
                   }
 
                   /* tally into per-atom virials */
-                  if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+                  if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
 
                     /* Acquire vectors */
                     rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
@@ -575,10 +575,10 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
 
                     eng_tmp = e_ang + e_pen + e_coa;
 
-                    if( system->pair_ptr->evflag)
+                    if (system->pair_ptr->evflag)
                       pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, j, system->N, 1,
                                                         eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
-                    if( system->pair_ptr->vflag_atom)
+                    if (system->pair_ptr->vflag_atom)
                       // NEED TO MAKE AN OMP VERSION OF THIS CALL!
                       system->pair_ptr->v_tally3( i, j, k, fi_tmp, fk_tmp, delij, delkj);
                   }
diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index 99c107bb84..fce6313754 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -271,7 +271,7 @@ void PairQUIP::coeff(int narg, char **arg)
 
    for (int i = 4; i < narg; i++) {
 
-      if( 0 == sscanf(arg[i],"%d",&map[i-4])) {
+      if (0 == sscanf(arg[i],"%d",&map[i-4])) {
          char str[1024];
          sprintf(str,"Incorrect atomic number %s at position %d",arg[i],i);
          error->all(FLERR,str);
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 1c8f4c1e11..4be85a58cd 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -510,7 +510,7 @@ void PairReaxC::compute(int eflag, int vflag)
   system->big_box.box_norms[0] = 0;
   system->big_box.box_norms[1] = 0;
   system->big_box.box_norms[2] = 0;
-  if( comm->me == 0 ) t_start = MPI_Wtime();
+  if (comm->me == 0 ) t_start = MPI_Wtime();
 
   // setup data structures
 
diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp
index 11bb04bbbf..1ed58a0bfd 100644
--- a/src/USER-REAXC/reaxc_bond_orders.cpp
+++ b/src/USER-REAXC/reaxc_bond_orders.cpp
@@ -189,7 +189,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj,
   rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );
   rvec_Add( workspace->f[i], temp );
 
-  if( system->pair_ptr->vflag_atom) {
+  if (system->pair_ptr->vflag_atom) {
     rvec_Scale(fi_tmp, -1.0, temp);
     rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x );
     system->pair_ptr->v_tally(i,fi_tmp,delij);
@@ -208,7 +208,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj,
   rvec_ScaledAdd( temp,  coef.C4dbopi2, workspace->dDeltap_self[j]);
   rvec_Add( workspace->f[j], temp );
 
-  if( system->pair_ptr->vflag_atom) {
+  if (system->pair_ptr->vflag_atom) {
     rvec_Scale(fj_tmp, -1.0, temp);
     rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x );
     system->pair_ptr->v_tally(j,fj_tmp,delji);
diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp
index b5ab91941f..48fb872324 100644
--- a/src/USER-REAXC/reaxc_bonds.cpp
+++ b/src/USER-REAXC/reaxc_bonds.cpp
@@ -95,7 +95,7 @@ void Bonds( reax_system *system, control_params * /*control*/,
         -twbp->De_pp * bo_ij->BO_pi2;
 
       /* tally into per-atom energy */
-      if( system->pair_ptr->evflag)
+      if (system->pair_ptr->evflag)
         system->pair_ptr->ev_tally(i,j,natoms,1,ebond,0.0,0.0,0.0,0.0,0.0);
 
       /* calculate derivatives of Bond Orders */
@@ -125,7 +125,7 @@ void Bonds( reax_system *system, control_params * /*control*/,
             (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1));
 
           /* tally into per-atom energy */
-          if( system->pair_ptr->evflag)
+          if (system->pair_ptr->evflag)
             system->pair_ptr->ev_tally(i,j,natoms,1,estriph,0.0,0.0,0.0,0.0,0.0);
 
           bo_ij->Cdbo += decobdbo;
diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp
index 721a88603e..19b3cc4975 100644
--- a/src/USER-REAXC/reaxc_forces.cpp
+++ b/src/USER-REAXC/reaxc_forces.cpp
@@ -260,7 +260,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
 
         if (local) {
           /* hydrogen bond lists */
-          if( control->hbond_cut > 0 && (ihb==1 || ihb==2) &&
+          if (control->hbond_cut > 0 && (ihb==1 || ihb==2) &&
               nbr_pj->d <= control->hbond_cut ) {
             // fprintf( stderr, "%d %d\n", atom1, atom2 );
             jhb = sbp_j->p_hbond;
@@ -282,7 +282,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
           }
         }
 
-        if( //(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) &&
+        if (//(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) &&
             nbr_pj->d <= control->bond_cut &&
             BOp( workspace, bonds, control->bo_cut,
                  i , btop_i, nbr_pj, sbp_i, sbp_j, twbp ) ) {
@@ -377,7 +377,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
             ++(*Htop);
 
           /* hydrogen bond lists */
-          if( control->hbond_cut > 0.1 && (ihb==1 || ihb==2) &&
+          if (control->hbond_cut > 0.1 && (ihb==1 || ihb==2) &&
               nbr_pj->d <= control->hbond_cut ) {
             jhb = sbp_j->p_hbond;
             if (ihb == 1 && jhb == 2)
@@ -389,19 +389,19 @@ void Estimate_Storages( reax_system *system, control_params *control,
 
         /* uncorrected bond orders */
         if (nbr_pj->d <= control->bond_cut) {
-          if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
+          if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
             C12 = twbp->p_bo1 * pow( r_ij / twbp->r_s, twbp->p_bo2 );
             BO_s = (1.0 + control->bo_cut) * exp( C12 );
           }
           else BO_s = C12 = 0.0;
 
-          if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) {
+          if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) {
             C34 = twbp->p_bo3 * pow( r_ij / twbp->r_p, twbp->p_bo4 );
             BO_pi = exp( C34 );
           }
           else BO_pi = C34 = 0.0;
 
-          if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) {
+          if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) {
             C56 = twbp->p_bo5 * pow( r_ij / twbp->r_pp, twbp->p_bo6 );
             BO_pi2= exp( C56 );
           }
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index c164c6f161..5901b76326 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -258,7 +258,7 @@ void Initialize( reax_system *system, control_params *control,
       MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
     }
 
-  if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
     fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
     fprintf( stderr, "p%d: could not open output files! terminating...\n",
              system->my_rank );
diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp
index 6991833799..f7d72a2678 100644
--- a/src/USER-REAXC/reaxc_multi_body.cpp
+++ b/src/USER-REAXC/reaxc_multi_body.cpp
@@ -91,7 +91,7 @@ void Atom_Energy( reax_system *system, control_params *control,
       workspace->CdDelta[i] += CElp;  // lp - 1st term
 
     /* tally into per-atom energy */
-    if( system->pair_ptr->evflag)
+    if (system->pair_ptr->evflag)
       system->pair_ptr->ev_tally(i,i,system->n,1,e_lp,0.0,0.0,0.0,0.0,0.0);
 
     /* correction for C2 */
@@ -117,7 +117,7 @@ void Atom_Energy( reax_system *system, control_params *control,
             workspace->CdDelta[i] += deahu2dsbo;
 
             /* tally into per-atom energy */
-            if( system->pair_ptr->evflag)
+            if (system->pair_ptr->evflag)
               system->pair_ptr->ev_tally(i,j,system->n,1,e_lph,0.0,0.0,0.0,0.0,0.0);
 
           }
@@ -201,7 +201,7 @@ void Atom_Energy( reax_system *system, control_params *control,
       p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2;
 
     /* tally into per-atom energy */
-    if( system->pair_ptr->evflag) {
+    if (system->pair_ptr->evflag) {
       eng_tmp = e_ov;
       if (numbonds > 0 || control->enobondsflag)
         eng_tmp += e_un;
diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp
index 6c912ace50..c13bc0d89f 100644
--- a/src/USER-REAXC/reaxc_nonbonded.cpp
+++ b/src/USER-REAXC/reaxc_nonbonded.cpp
@@ -172,7 +172,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
         ( dTap -  Tap * r_ij / dr3gamij_1 ) / dr3gamij_3;
 
       /* tally into per-atom energy */
-      if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+      if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
         pe_vdw = Tap * (e_vdW + e_core + e_lg);
         rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
                               -1., system->my_atoms[j].x );
@@ -285,7 +285,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
       CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q;
 
       /* tally into per-atom energy */
-      if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+      if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
         rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
                               -1., system->my_atoms[j].x );
         f_tmp = -(CEvd + CEclmb);
@@ -330,7 +330,7 @@ void Compute_Polarization_Energy( reax_system *system, simulation_data *data )
     data->my_en.e_pol += en_tmp;
 
     /* tally into per-atom energy */
-    if( system->pair_ptr->evflag)
+    if (system->pair_ptr->evflag)
       system->pair_ptr->ev_tally(i,i,system->n,1,0.0,en_tmp,0.0,0.0,0.0,0.0);
   }
 }
diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp
index 9ff70e038d..ed76368d68 100644
--- a/src/USER-REAXC/reaxc_torsion_angles.cpp
+++ b/src/USER-REAXC/reaxc_torsion_angles.cpp
@@ -438,7 +438,7 @@ void Torsion_Angles( reax_system *system, control_params *control,
                   }
 
                   /* tally into per-atom virials */
-                  if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+                  if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
 
                     // acquire vectors
                     rvec_ScaledSum( delil, 1., system->my_atoms[l].x,
@@ -463,9 +463,9 @@ void Torsion_Angles( reax_system *system, control_params *control,
 
                     // tally
                     eng_tmp = e_tor + e_con;
-                    if( system->pair_ptr->evflag)
+                    if (system->pair_ptr->evflag)
                             system->pair_ptr->ev_tally(j,k,natoms,1,eng_tmp,0.0,0.0,0.0,0.0,0.0);
-                    if( system->pair_ptr->vflag_atom)
+                    if (system->pair_ptr->vflag_atom)
                             system->pair_ptr->v_tally4(i,j,k,l,fi_tmp,fj_tmp,fk_tmp,delil,deljl,delkl);
                   }
                 } // pl check ends
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index 648719af4f..54d8b3219c 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -341,7 +341,7 @@ int Init_Traj( reax_system *system, control_params *control,
   out_control->buffer = NULL;
 
   /* write trajectory header and atom info, if applicable */
-  if( out_control->traj_method == REG_TRAJ) {
+  if (out_control->traj_method == REG_TRAJ) {
     if (system->my_rank == MASTER_NODE)
       out_control->strj = fopen( fname, "w" );
   } else {
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index ae9367deff..af1f1f8003 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -226,7 +226,7 @@ void Valence_Angles( reax_system *system, control_params *control,
           ++num_thb_intrs;
 
 
-          if( (j < system->n) && (BOA_jk > 0.0) &&
+          if ((j < system->n) && (BOA_jk > 0.0) &&
               (bo_ij->BO > control->thb_cut) &&
               (bo_jk->BO > control->thb_cut) &&
               (bo_ij->BO * bo_jk->BO > control->thb_cutsq) ) {
@@ -373,7 +373,7 @@ void Valence_Angles( reax_system *system, control_params *control,
                 }
 
                 /* tally into per-atom virials */
-                if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+                if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
 
                   /* Acquire vectors */
                   rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
@@ -387,9 +387,9 @@ void Valence_Angles( reax_system *system, control_params *control,
 
                   eng_tmp = e_ang + e_pen + e_coa;
 
-                  if( system->pair_ptr->evflag)
+                  if (system->pair_ptr->evflag)
                           system->pair_ptr->ev_tally(j,j,system->N,1,eng_tmp,0.0,0.0,0.0,0.0,0.0);
-                  if( system->pair_ptr->vflag_atom)
+                  if (system->pair_ptr->vflag_atom)
                           system->pair_ptr->v_tally3(i,j,k,fi_tmp,fk_tmp,delij,delkj);
                 }
               }

From f96f98241c0960bbde789301270e0a52f5c26657 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 00:39:58 -0500
Subject: [PATCH 130/405] replace outdated moltemplate distribution with README
 explaining how to install the latest version

---
 doc/src/Tools.txt                             |    11 +-
 tools/README                                  |     2 +-
 tools/moltemplate/.gitignore                  |   180 -
 tools/moltemplate/LICENSE.md                  |    29 -
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diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 4002e471cf..af9fd4298c 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -391,15 +391,16 @@ definition file.  This tool was used to create the system for the
 
 moltemplate tool :h4,link(moltemplate)
 
-The moltemplate sub-directory contains a Python-based tool for
-building molecular systems based on a text-file description, and
-creating LAMMPS data files that encode their molecular topology as
-lists of bonds, angles, dihedrals, etc.  See the README.TXT file for
-more information.
+The moltemplate sub-directory contains instructions for installing
+moltemplate, a Python-based tool for building molecular systems based
+on a text-file description, and creating LAMMPS data files that encode
+their molecular topology as lists of bonds, angles, dihedrals, etc.
+See the README.txt file for more information.
 
 This tool was written by Andrew Jewett (jewett.aij at gmail.com), who
 supports it.  It has its own WWW page at
 "http://moltemplate.org"_http://moltemplate.org.
+The latest sources can be found "on its GitHub page"_https://github.com/jewettaij/moltemplate/releases
 
 :line
 
diff --git a/tools/README b/tools/README
index e766e935b3..6bf7d6b878 100644
--- a/tools/README
+++ b/tools/README
@@ -31,7 +31,7 @@ lmp2arc		       convert LAMMPS output to Accelrys Insight format
 lmp2cfg		       convert LAMMPS output to CFG files for AtomEye viz
 matlab		       MatLab scripts for post-processing LAMMPS output
 micelle2d	       create a data file of small lipid chains in solvent
-moltemplate            Moltemplate builder program
+moltemplate            Instructions for installing the Moltemplate builder program
 msi2lmp		       use Accelrys Insight code to setup LAMMPS input
 phonon                 post-process output of the fix phonon command
 polybond               Python tool for programmable polymer bonding
diff --git a/tools/moltemplate/.gitignore b/tools/moltemplate/.gitignore
deleted file mode 100644
index d2053ce4dc..0000000000
--- a/tools/moltemplate/.gitignore
+++ /dev/null
@@ -1,180 +0,0 @@
-# from https://github.com/github/gitignore/blob/master/Python.gitignore
-
-# Byte-compiled / optimized / DLL files
-__pycache__/
-*.py[cod]
-*$py.class
-
-# C extensions
-*.so
-
-# Distribution / packaging
-.Python
-env/
-build/
-develop-eggs/
-dist/
-downloads/
-eggs/
-.eggs/
-lib/
-lib64/
-parts/
-sdist/
-var/
-wheels/
-*.egg-info/
-.installed.cfg
-*.egg
-
-# PyInstaller
-#  Usually these files are written by a python script from a template
-#  before PyInstaller builds the exe, so as to inject date/other infos into it.
-*.manifest
-*.spec
-
-# Installer logs
-pip-log.txt
-pip-delete-this-directory.txt
-
-# Unit test / coverage reports
-htmlcov/
-.tox/
-.coverage
-.coverage.*
-.cache
-nosetests.xml
-coverage.xml
-*,cover
-.hypothesis/
-
-# Translations
-*.mo
-*.pot
-
-# Django stuff:
-*.log
-local_settings.py
-
-# Flask stuff:
-instance/
-.webassets-cache
-
-# Scrapy stuff:
-.scrapy
-
-# Sphinx documentation
-docs/_build/
-
-# PyBuilder
-target/
-
-# Jupyter Notebook
-.ipynb_checkpoints
-
-# pyenv
-.python-version
-
-# celery beat schedule file
-celerybeat-schedule
-
-# dotenv
-.env
-
-# virtualenv
-.venv/
-venv/
-ENV/
-
-# Spyder project settings
-.spyderproject
-
-# Rope project settings
-.ropeproject
-
-# text-editor temporary files:
-*~
-
-# misc rubbish
-deleteme*
-DELETEME*
-
-######## files specific to moltemplate and lammps ########
-
-# latex/bibtex temporary files for the moltemplate manual:
-moltemplate_manual*.aux
-moltemplate_manual*.bbl
-moltemplate_manual*.blg
-moltemplate_manual*.log
-moltemplate_manual*.out
-moltemplate_manual*.toc
-
-######## files created by running LAMMPS: ########
-
-log.lammps
-log.cite
-traj*.lammpstrj
-
-######## files generated by running moltemplate: ########
-
-system.data
-system.in
-system.in.init
-system.in.settings
-system.in.charges
-system.psf
-ttree_assignments.txt
-output_ttree/
-
-# Sections from the LAMMPS data file generated by moltemplate.sh
-"Data Header"*
-"Data Atoms"*
-"Data Masses"*
-"Data Velocities"*
-"Data Bonds"*
-"Data Bond List"*
-"Data Bonds AtomId AtomId"*
-"Data Angles"*
-"Data Dihedrals"*
-"Data Impropers"*
-"Data Bond Coeffs"*
-"Data Angle Coeffs"*
-"Data Dihedral Coeffs"*
-"Data Improper Coeffs"*
-"Data Pair Coeffs"*
-"Data PairIJ Coeffs"*
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-"Data Charge By Bond"*
-"Data Bonds By Type"*
-"Data Angles By Type"*
-"Data Dihedrals By Type"*
-"Data Impropers By Type"*
-
-# class2 data sections
-"Data BondBond Coeffs"*
-"Data BondAngle Coeffs"*
-"Data MiddleBondTorsion Coeffs"*
-"Data EndBondTorsion Coeffs"*
-"Data AngleTorsion Coeffs"*
-"Data AngleAngleTorsion Coeffs"*
-"Data BondBond13 Coeffs"*
-"Data AngleAngle Coeffs"*
-
-# sections for non-point-like particles:
-"Data Ellipsoids"*
-"Data Lines"*
-"Data Triangles"*
-
-# periodic boundary conditions
-"Data Boundary"*
-
-# Sections from the LAMMPS input script(s) generated by moltemplate.sh
-
-"In Init"*
-"In Settings"*
-"In Coords"*
-"In Charges"*
-#temporary file created by moltemplate.sh for storing coordinates
-tmp_atom_coords.dat
-
diff --git a/tools/moltemplate/LICENSE.md b/tools/moltemplate/LICENSE.md
deleted file mode 100644
index d04220dc5f..0000000000
--- a/tools/moltemplate/LICENSE.md
+++ /dev/null
@@ -1,29 +0,0 @@
-Modified BSD License (BSD-3-Clause)
-====================
-
-_Copyright © `2012`, `University of California, Santa Barbara`_  
-_All rights reserved._
-
-Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are met:
-
-1. Redistributions of source code must retain the above copyright
-   notice, this list of conditions and the following disclaimer.
-2. Redistributions in binary form must reproduce the above copyright
-   notice, this list of conditions and the following disclaimer in the
-   documentation and/or other materials provided with the distribution.
-3. Neither the name of the copyright holders nor the names of its
-   contributors may be used to endorse or promote products derived from 
-   this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS�
-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
-ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
-LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
-CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
-SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
-INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
-CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
-ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF
-THE POSSIBILITY OF SUCH DAMAGE.
diff --git a/tools/moltemplate/README.md b/tools/moltemplate/README.md
deleted file mode 100644
index c0bcb28296..0000000000
--- a/tools/moltemplate/README.md
+++ /dev/null
@@ -1,104 +0,0 @@
-[![Build Status](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)
-
-Moltemplate
-===========
-
-##  Description
-
-Moltemplate is a *general* cross-platform text-based molecule builder for **LAMMPS** and **ESPResSo**.  Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well.  It currently supports the **OPLS**, **COMPASS**, **AMBER**(GAFF,GAFF2), **MARTINI**, **SDK**, **LOPLS**(2015), and **TraPPE**(1998) force fields, and includes approximately 40 examples.  (New force fields and examples are added continually by users.)
-
-## Typical usage
-
-    moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt
-
-## Web page
-
-Documentation, examples, and supporting code can be downloaded at:
-
-http://www.moltemplate.org
-
-## Requirements
-
-Moltemplate requires the Bourne-shell, and a recent version of python
-(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a
-suitable shell environment has been installed.  See below.)
-
-
-## INSTALLATION INSTRUCTIONS
-
-This directory should contain 3 folders:
-
-    moltemplate/                  <-- source code and force fields
-    doc/                          <-- the moltemplate reference manual
-    examples/                     <-- examples built with moltemplate
-
-There are two ways to install moltemplate:
-
-## Installation using pip
-If you are familiar with pip, then run the following command from within the directory where this README file is located:
-
-    pip install .
-
-If you receive an error regarding permissions, then run pip with the "--user" argument:
-
-    pip install . --user
-
-Make sure that your default pip install bin directory is in your PATH.  (This is usually something like ~/.local/bin/ or ~/anaconda3/bin/.  If you have installed anaconda, this will be done for you automatically.)  Later, you can uninstall moltemplate using:
-
-    pip uninstall moltemplate
-
-If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "*virtualenv*", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands:
-
-    cd ~/moltemplate
-    virtualenv venv
-    source venv/bin/activate
-    pip install .
-    #(now do something useful with moltemplate...)
-
-(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate.
-The *virtualenv* tool is
-[explained in detail here](http://docs.python-guide.org/en/latest/dev/virtualenvs/))  If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable.  Instructions for doing that are included below.
-
-## Manual installation:
-
-Alternatively, you can edit your $PATH environment variable manually to 
-include the subdirectory where the "moltemplate.sh" script is located,
-as well as the subdirectory where most of the python scripts are located.
-Suppose the directory with this README file is named "moltemplate"
-and is located in your home directory:
-
-If you use the bash shell, typically you would edit your
-`~/.profile`, `~/.bash_profile` or `~/.bashrc` files
-to contain the following lines:
-
-    export PATH="$PATH:$HOME/moltemplate/moltemplate"
-    export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts"
-
-If you use the tcsh shell, typically you would edit your
-`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines:
-
-    setenv PATH "$PATH:$HOME/moltemplate/moltemplate"
-    setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts"
-
-After making these changes, you may need to start a new terminal (shell) for the changes to take effect.  If you do not know what a `PATH` environment variable is and are curious, read:
-    http://www.linfo.org/path_env_var.html
-(I receive this question often.)
-
-
-### WINDOWS installation suggestions
-
-You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer.  If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)"
-
-https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/
-https://msdn.microsoft.com/en-us/commandline/wsl/faq
-
-If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead:
-
-https://sourceforge.net/p/lammps/mailman/message/32599824/
-
-To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor.  (Word, Wordpad, and Notepad will not work.)  Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**.  (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption.  Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/))
-
-## License
-
-Moltemplate is available under the terms of the open-source 3-clause BSD
-license.  (See `LICENSE.md`.)
diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt
new file mode 100644
index 0000000000..ca6a013244
--- /dev/null
+++ b/tools/moltemplate/README.txt
@@ -0,0 +1,142 @@
+
+Moltemplate
+===========
+
+##  Description
+
+This folder used to contain a distribution of Moltemplate, a general purpose,
+cross-platform, text-based molecule and topology builder for LAMMPS.
+Moltemplate was originally conceived for building custom coarse-grained
+molecular models, but it has since been generalized for all-atom simulations
+as well.  It currently supports the OPLS, COMPASS, AMBER(GAFF,GAFF2),
+MARTINI, SDK, LOPLS(2015), and TraPPE(1998) force fields, and includes
+(New force fields and examples are added continually through user
+contributions).
+
+Moltemplate is now distributed via the pip python package manager,
+or can be downloaded from http://www.moltemplate.org/download.html
+or https://github.com/jewettaij/moltemplate/releases
+The most up-to-date version is usually available through GitHub
+
+## Typical usage
+
+    moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt
+
+## Web page
+
+Documentation, examples, and supporting code can be downloaded at:
+
+http://www.moltemplate.org
+
+## Requirements
+
+Moltemplate requires the Bourne-shell, and a recent version of python
+(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a
+suitable shell environment has been installed.  See below.)
+
+
+## INSTALLATION INSTRUCTIONS
+
+## Download / install via pip
+If you have a working installation of "pip" and access to the internet,
+you can download and install it into your home directory ($HOME/.local/bin
+and the corresponding python package folders) simply by:
+
+   pip install moltemplate --user
+
+If instead, you want a system-wide installation, you need superuser access,
+e.g. via:
+
+   sudo pip install moltemplate
+
+Updates to this distribution method are less frequent, than others, so if
+you need a more recent version, you can download it as a .tar.gz or .zip
+archive from the moltemplate home page or GitHub (see linke above). After
+downloading an archive and unpacking it, you should have 3 folders.
+
+    moltemplate/                  <-- source code and force fields
+    doc/                          <-- the moltemplate reference manual
+    examples/                     <-- examples built with moltemplate
+
+From here on, you can use pip to install this downloaded version as well
+by issuing the following command from within the top-level directory of
+the unpacked source archive:
+
+    pip install . --user
+
+If you want to install into a system folder, then you need to run pip with
+superuser priviledges. e.g. with:
+
+    sudo pip install .
+
+Make sure that your default pip install bin directory is in your PATH.
+This is usually something like ~/.local/bin/ or ~/anaconda3/bin/.
+If you have installed anaconda, this will be done for you automatically.
+As you can see, this is mostly identical to the direct install with pip.
+
+Later, you can uninstall moltemplate using:
+
+    pip uninstall moltemplate
+
+If you continue to run into difficulty, try installing moltemplate into
+a temporary virtual environment by installing virtualenv, downloading
+moltemplate (to "~/moltemplate" in the example below), and running
+these commands:
+
+    cd ~/moltemplate
+    virtualenv venv
+    source venv/bin/activate
+    pip install .
+    #(now do something useful with moltemplate...)
+
+(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand
+every time you want to run moltemplate.
+The *virtualenv* tool is explained in detail here:
+
+http://docs.python-guide.org/en/latest/dev/virtualenvs/
+
+If all this fails, then try installing moltemplate by manually updating
+your \$PATH environment variable.  Instructions for doing that are included below.
+
+## Manual installation:
+
+Alternatively, after downloading and unpacking the moltemplate source archive,
+you can edit your $PATH environment variable manually to include the subdirectory
+where the "moltemplate.sh" script is located, as well as the subdirectory where
+most of the python scripts are located.
+Suppose the top-level directory of the unpacked archive "moltemplate"
+and is located in your home directory:
+
+If you use the bash shell, typically you would edit your
+`~/.profile`, `~/.bash_profile` or `~/.bashrc` files
+to contain the following lines:
+
+    export PATH="$PATH:$HOME/moltemplate/moltemplate"
+    export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts"
+
+If you use the tcsh shell, typically you would edit your
+`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines:
+
+    setenv PATH "$PATH:$HOME/moltemplate/moltemplate"
+    setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts"
+
+After making these changes, you may need to start a new terminal (shell) for the changes to take effect.  If you do not know what a `PATH` environment variable is and are curious, read:
+    http://www.linfo.org/path_env_var.html
+(I receive this question often.)
+
+
+### WINDOWS installation suggestions
+
+You can install both moltemplate and LAMMPS in windows, but you will
+first need to install the BASH shell environment on your computer.
+If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)"
+
+https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/
+https://msdn.microsoft.com/en-us/commandline/wsl/faq
+
+If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead:
+
+https://sourceforge.net/p/lammps/mailman/message/32599824/
+
+To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor.  (Word, Wordpad, and Notepad will not work.)  Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**.  (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption.  Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/))
+
diff --git a/tools/moltemplate/doc/moltemplate_manual.pdf b/tools/moltemplate/doc/moltemplate_manual.pdf
deleted file mode 100644
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diff --git a/tools/moltemplate/doc/moltemplate_manual_src/README.txt b/tools/moltemplate/doc/moltemplate_manual_src/README.txt
deleted file mode 100644
index a54c345630..0000000000
--- a/tools/moltemplate/doc/moltemplate_manual_src/README.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-To create the file "moltemplate_manual.pdf", install pdflatex and run
-these commands:
-
-pdflatex moltemplate_manual
-pdflatex moltemplate_manual
-bibtex moltemplate_manual
-bibtex moltemplate_manual
-pdflatex moltemplate_manual
-pdflatex moltemplate_manual
-
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/author_email.png b/tools/moltemplate/doc/moltemplate_manual_src/author_email.png
deleted file mode 100644
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diff --git a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex
deleted file mode 100644
index f8ce810fd5..0000000000
--- a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex
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@@ -1,5605 +0,0 @@
-\documentclass[11pt]{article}
-%\documentclass[11pt,twocolumn,letterpaper]{article}
-\setlength{\columnwidth}{8.6cm}
-\setlength{\textheight}{23cm}
-\setlength{\topmargin}{-0.8cm}
-%\documentclass[11pt]{article}
-\usepackage{textcomp}
-\newcommand{\textapprox}{\raisebox{0.5ex}{\texttildelow}}
-\usepackage{graphicx}
-\usepackage{verbatim}
-\usepackage{color}
-\usepackage{url}
-\usepackage{longtable}
-\usepackage{hyperref}
-%\usepackage{booktabs}
-%\usepackage{amssymb,amsmath}
-%\usepackage[dvips]{color, graphics, epsfig, graphicx}
-\bibliographystyle{unsrt}
-%\bibliographystyle{apsrev.bst}
-%\topmargin 0mm 
-%\textheight 220mm
-%\textwidth 160mm
-%\oddsidemargin 5mm
-%\mathsurround 2pt
-
-%\renewcommand{\textfraction}{0.10}
-%\renewcommand{\topfraction}{0.85}
-%\renewcommand{\bottomfraction}{0.65}
-%\renewcommand{\floatpagefraction}{0.60}
-%\renewcommand{\thetable}{\Roman{table}}
-
-%\setcounter{figure}{7}
-%\setcounter{table}{8}
-
-\begin{document}
-
-\author{
-  Andrew Jewett, \\
-  MGL Lab (Scripps), Jensen Lab (Caltech), Shea Lab (UCSB) \\
-\includegraphics[height=0.3cm]{author_email.png}
-}
-\date \today
-
-
-\title{Moltemplate Manual}
-
-
-
-\maketitle
-
-  %This manual (like moltemplate) is under development.
-
-\tableofcontents
-
-  %Additionally, several working examples of molecules created 
-  %with moltemplate can be found in the ``examples/'' subdirectory 
-  %(which is distributed with moltemplate).
-  %These were created to supplement the moltemplate documentation.
-
-\subsubsection*{Warning: This manual does not explain how to run ``active-matter'' simulations or use all-atom force fields.}
-However numerous examples and README files are available to
-demonstrate how to run these kinds of simulations.
-Downloading these examples is \textit{highly recommended}.
-(See section \ref{sec:installation}.)
-
-\section{Introduction}
-
-
-
-Moltemplate is a general molecule builder and force-field database system for LAMMPS.  A simple file format has been created to store molecule definitions and force-fields (the LAMMPS-template format, “LT�). 
-LT files are templates containing \textit{all} of the text relevant to a particular molecule (including coordinates, bond-topology, angles, force-field parameters, constraints, groups and fixes).  Moltemplate can then duplicate the molecule, customize it, and use it as a building-block for constructing larger, more complex molecules.  (These molecules can be used to build even larger molecules.)  Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be inserted, moved, deleted and/or replaced).
-
-Popular force-fields such as AMBER GAFF and OPLS-AA have been converted into LT format, allowing users to quickly create molecules using moltemplate.  (With help, more popular force-fields can be converted.)  This way moltemplate users can build a molecule by specifying only a list of atoms in the molecule and the bonds connecting them.  End-users are not required to manually specify all of the force-field parameters.  However they still have the freedom to easily customize individual interactions when needed.
-  %or generate all of its angle, dihedral, improper interactions manually.
-
-Moltemplate is extremely flexible.  It supports all LAMMPS force-field styles and nearly all atom-styles (now and in the future).
-
-  % OLD VERSION
-  %Moltemplate is a cross-platform text-based molecule builder for LAMMPS. It is typically used for building coarse-grained toy molecular models. Moltemplate users have access to (nearly) all of the standard and non-standard (custom, user-created) force-field and features available in LAMMPS.
-  %
-  %\textit{(Although optimized for LAMMPS, moltemplate is a general text manipulation tool which, in principle, could be used to generate topology and force-field files for other simulation programs.  Please email \includegraphics[height=0.3cm]{author_email.png} if you want to attempt this.)}
-  %
-  %A file format has been created to store molecule definitions (the LAMMPS-template format, ``LT''). Typical ``.LT'' files contain atom coordinates, topology data (bonds), LAMMPS force-field data, and other LAMMPS settings (such as group definitions, fixes, and user-defined input files) for a type of molecule (or a molecular subunit).  Molecules can be copied, combined, and linked together to define new molecules. (These can be used to define larger molecules.)
-  %%Unlimited levels of object composition, nesting, and inheritance are supported.)
-  %Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be moved, deleted and replaced).
-
-
-Moltemplate requires the Bourne-shell, and a recent version of python (2.7 or 3.0 or higher), and can run on OS X, linux, or windows (if a suitable shell environment has been installed).  
-\textbf{A substantial amount of memory is needed} to run moltemplate.
-For example, building a system of 1000000 atoms typically requires 
-between 3 and 12 GB of \textit{available} memory.
-(This depends on the number of bonds, molecules, and angular interactions.
- See section \ref{sec:limitations} for details.)
-%Memory requirements are discussed in section \ref{sec:limitations}.
-
-  %Moltemplate is a text-manipulation tool for generating 
-  %input files for molecular dynamics simulation programs.
-  %Moltemplate has been optimized for constructing input files for LAMMPS.
-     %from constituent parts.
-  %Molecules are stored in a hierarchical, 
-  %object-oriented, 
-  %template-based file format (``.LT'').
-  %   %using an object-oriented style 
-  %   %which can mimic many popular molecular file formats.
-  %  %such as PDB, amber TOP, Gromacs TOP, 
-  %  %PSF files, and some limited xplor parameter files.
-  %  %existing LAMMPS file formats. 
-  %Typical ``.LT'' files contains LAMMPS force-field data, 
-  %topology data, and other settings (such as fixes and groups) 
-  %for any molecule or repeating subunit. 
-  %These subunits can be combined together 
-  %to build larger, more complicated systems.
-  %With unlimited levels of nesting, object composition, and inheritance, 
-  %these objects can be combined to build
-  %elaborate heterogeneous molecular assemblies.
-
-
-%  %%Moltemplate can also be used to automatically detect 
-%  %%topological relationships between bonded atoms and determine 
-%  %%(the parameters of) the forces between them accordingly.
-%  %Moltemplate also extends basic LAMMPS functionality.
-%  %It can also be used to automatically detect 
-%  %bonded many-body interactions (such as dihedrals), 
-%  %and programmed to determine (the parameters of) 
-%  %the forces between them according to atom and bond type.
-%  %This makes the LT-file format useful in general 
-%  %for storing force-field parameters.
-%
-%LT files can also be used for storing force-fields 
-%for molecules whose topology has not yet been determined. 
-%Moltemplate automatically detects 
-%  % topological relationships between bonded atoms and 
-%bonded many-body interactions (such as dihedrals), 
-%and can determine (the parameters of) 
-%the forces between them according to atom and bond type. 
-%Once a system's geometry and bonds have been specified, 
-%a user can apply completely different force fields to the existing system 
-%by loading a different LT file containing force-field parameters. 
-%
-
-\subsection{Converting \textit{LT files} to LAMMPS input/data files}
-The moltemplate.sh program converts LT-files (which contain 
-molecule definitions) into complete LAMMPS input-scripts and data-files:
-\begin{verbatim}
-moltemplate.sh -atomstyle "full" system.lt
-\end{verbatim}
-     or
-\begin{verbatim}
-moltemplate.sh -xyz coords.xyz -atomstyle "full" -vmd system.lt
-\end{verbatim}
-In the first example, the coordinates of the atoms in the 
-system are built from commands inside the "system.lt" file.
-In the second example coordinates for the atoms are read from an XYZ-file,
-and then invokes VMD to visualize the system just created. 
-(PDB-files and other coordinate formats are also supported.
-Note: The "full" atom style was used in this example, but other
-LAMMPS atom styles are supported, including hybrid styles.)
-
-Either of these commands will construct a LAMMPS data file and a 
-LAMMPS input script (and possibly one or more auxiliary input files),
-which can be directly run in LAMMPS with minimal editing.
-
-
-\subsection{Converting LAMMPS input/data files to \textit{LT files}}
-Existing LAMMPS input/data files can be converted into 
-  %lammps-template 
-``.LT'' files using the ``ltemplify.py'' utility. 
-(\textit{Some additional manual editing may be required. 
- See appendix \ref{sec:ltemplify}.})
-  % Some manual editing of the resulting LT files may be required,
-  % especially when exotic or many-body pair\_styles are used.)
-
-
-%\subsection*{Strengths}
-%Moltemplate is especially useful for defining new, exotic 
-%coarse-grained molecular models natively from scratch.
-%Molecules defined this way have access to (nearly)
-%\textit{all} of the 
-%  %extraordinary 
-%  bewildering 
-%menu of features and force-fields
-%available in LAMMPS.  This includes custom LAMMPS features 
-%created by end-users (now and probably in the future).
-%
-%   %The ``.LT'' file format is \textit{not} specific to LAMMPS and 
-%   %can also be useful for generating other files which store molecular data.
-%  %LT files are text templates.
-%LT files are very flexible and can mimic almost any text file format 
-%which uses simple numerical counters.
-%End users can accommodate gradual changes in the LAMMPS input and data file 
-%formats by altering their own molecule templates 
-%as LAMMPS independently grows and evolves.
-
-%\subsection*{Limitations}
-%  %Little effort has yet been made to allow moltemplate.sh to read and write
-%  %simulation files from other programs.
-%Moltemplate.sh was \textit{not} designed to work seamlessly with 
-%files from other simulation or visualization programs
-%(although such functionality could be added). 
-%Moltemplate.sh does not provide a quick or convenient way to perform an 
-%all-atom simulation of proteins or nucleic-acids in an box of water 
-%(for example). 
-%Moltemplate has only limited support for generating molecular geometry
-%and it does not have a graphical interface. 
-%For these tasks, external utilities are very helpful.
-
-\subsection*{Additional tools}
-The VMD topotools plugin \cite{topotools} is useful for 
-converting PDB files into LAMMPS format.  These files can then
-be converted to ``LT'' format using the ``ltemplify.py'' utility.
-VMD \cite{VMD} and topotools are also useful for visualizing 
-the data files created by moltemplate.sh
-(See section \ref{sec:vmd_topotools}.)
-  %Documentation for doing this is included 
-  %in the \textit{online examples} discussed below.
-
-  %Pizza.py \cite{pizzapy}, has a utility for building 1-bead polymer melts.
-
-The PACKMOL \cite{packmol} program is useful for generating 
-coordinates of dense heterogeneous mixtures of molecules,
-which can be read by moltemplate.
-(The VMD ``solvate'' plugin may also be helpful.)
-  %There are many other utilities, 
-    %graphical modeling programs, 
-    %and numerous scripts (which are in various stages of maintenance) 
-  %which may be useful for file format conversion, and
-  %pre-and-post processing and analysis.
-  %Many other tools exist (not covered here) which can convert file formats 
-  %used by other molecular dynamics software programs into LAMMPS format.
-
-\subsection*{Examples}
-
-  %When using ``moltemplate.sh'' it does not hurt to have 
-  %a modest familiarity LAMMPS and it's file formats,
-  %because this mirrors the ``.LT'' file format described here.
-
-%This manual assumes users have some basic familiarity with LAMMPS.
-%This manual explains in detail how to use moltemplate.sh to build LAMMPS 
-%files from scratch,
-%but it does not discuss how to run LAMMPS
-%or how to visualize the results.
-%provides only a very brief overview 
-%of how to run simple simulations in LAMMPS
-%(see sections \ref{sec:spce_example} and \ref{sec:run}),
-%and it does not discuss how to visualize or analyze LAMMPS
-%simulation trajectories.
-
-
-This manual explains in detail how to use moltemplate.sh to build LAMMPS 
-files from scratch.  
-You will also need to learn how to \textit{run} 
-LAMMPS and visualize your results.
-%(see sections \ref{sec:spce_example} and \ref{sec:run}),
-%It is not a comprehensive reference for using LAMMPS.
-%For users who are not familiar with LAMMPS, 
-Section \ref{sec:tutorial} contains a brief tutorial
-which explains how to build a box of water using moltemplate and 
-visualize initial conformation, run LAMMPS, and then visualize the trajectory. 
-Several complete working examples (with images and readme files)
-which can be downloaded and modified are available online at:
-\url{http://moltemplate.org/visual_examples.html}
-A more comprehensive list of examples is included in
-the ``examples/'' subdirectory distributed with moltemplate.  
-%The official LAMMPS examples and user manual
-%are also a valuable reference.
-These examples are a good starting point for learning LAMMPS and moltemplate.
-
-
-\subsection*{License}
-Moltemplate.sh is publicly available at \url{http://moltemplate.org} 
-under the terms of the open-source 3-clause BSD license.
-\url{http://www.opensource.org/licenses/BSD-3-Clause}
-
-
-
-
-
-
-
-%  \subsubsection*{Using ``lttree.py'' instead of ``moltemplate.sh''}
-%  The format of an ``.LT'' file closely mimics the syntax in 
-%  current LAMMPS data and input script files (as of early 2013).
-%  However LAMMPS file formats are constantly changing
-%  as users add their own custom features to LAMMPS. 
-%  (In addition, there are some currently known limitations of 
-%  moltemplate.sh, which are discussed in section \ref{sec:limitations}.)
-%    %However this file format must be flexible enough 
-%    %to handle potentially radical syntax changes in the future.
-%    %End users who add new features to LAMMPS may also modify the syntax 
-%    %of these input files, and will likely introduce new file formats.
-%  Consequently, we also provide several simple python scripts: 
-%    %(which should remain useful when/if moltemplate.sh breaks)
-%  ``ttree.py'', ``lttree.py'', and ``nbody\_by\_type.py''. 
-%    %\begin{list}
-%    %\item 
-%    %``ttree.py'', is a general text manipulation 
-%    %tool which prints out the text contained in the 
-%    %``write()'' and ``write\_once()'', commands in an LT file, 
-%    %and substitutes numerical values into the \$ and \@ variables
-%    %contained inside.
-%    %\item 
-%    %``lttree.py'' is a variant of ``ttree.py''
-%    %  %understand LAMMPS atom\_style syntax and 
-%    %which also generates atomic coordinates.
-%    %(It process the ``.move()'' and ``.rot()'' commands.)
-%    %\item 
-%    %``nbody\_by\_type.py'' is a utility which generates 
-%    %many-body bonded interactions between atoms automatically, 
-%    %according to the atom and bond type.
-%    %(It processes the ``Data Angles By Type'', 
-%    %``Data Dihedrals By Type'', and ``Data Impropers By Type'' sections.)
-%    %\end{list}
-%  The ``ttree.py'' program is a general text manipulation tool which 
-%  should continue to work in the distant future, 
-%  even if the LAMMPS syntax changes radically, and ``moltemplate.sh'' breaks. 
-%  (``ttree.py'' is nearly identical to and supports all the 
-%  command line options used by ``moltemplate.sh'', 
-%  with the exception of ``-pdb'', ``-xyz'', and ``-raw''.)
-%    %However this tool is intentionally simple and ignorant about LAMMPS. 
-%    %This allows programmers to add features to LAMMPS without ever
-%    %breaking the ``.LT'' file format.
-%      %(although you may have to sacrifice some convenience
-%      %that using moltemplate.sh provides).
-%  A tutorial for using these programs
-%  is provided in appendix \ref{sec:ttree}.
-
-
-
-
-\section{Installation}
-\label{sec:installation}
-
-There are two ways to install moltemplate:
-
-\subsubsection*{Installation Method 1 (pip)}
-
-\textit{If you are familiar with pip}, you can install
-moltemplate by typing following command in the terminal/shell:
-  %from within outermost directory:
-\begin{verbatim}
-pip install moltemplate
-\end{verbatim}
-%\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.}  (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.)
-If you receive an error regarding permissions, then run pip this way instead:
-\begin{verbatim}
-pip install moltemplate --user
-\end{verbatim}
-Make sure that your default pip install bin directory is in your PATH.  (This is usually something like \textapprox/.local/bin/ or \textapprox/anaconda3/bin/.  If you have installed anaconda, your PATH should have been updated for you automatically.)  Later, you can uninstall moltemplate using:
-\begin{verbatim}
-pip uninstall moltemplate
-\end{verbatim}
-
-\textit{Note: There are is a large variety of detailed moltemplate examples
-which will be omitted if you install moltemplate this way.
-\textbf{Downloading the examples is strongly recommended.}}
-You can do this either by using git:
-\begin{verbatim}
-git clone https://github.com/jewettaij/moltemplate ~/moltemplate
-\end{verbatim}
-or by visiting the \url{http://www.moltemplate.org} web site.
-They will be in the ``examples'' subdirectory.)
-
-\textit{If you run into difficulty with pip}, then try installing
-moltemplate into a temporary virtual environment
-by installing ``virtualenv'',
-%downloading moltemplate (to ``\textapprox/moltemplate'' in the example below),
-and running these commands:
-\begin{verbatim}
-mkdir ~/moltemplate_v
-cd ~/moltemplate_v
-virtualenv venv
-source venv/bin/activate
-pip install moltemplate
-   #(now do something useful with moltemplate...)
-\end{verbatim}
-You will have to ``run source \textapprox/moltemplate\_v/venv/bin/activate'' beforehand whenver you want to run moltemplate again.  If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable.  Instructions for doing that are included below.
-
-
-\subsubsection*{Installation Method 2}
-
-Alternatively, you can download the moltemplate files and edit your
-PATH variable manually to include
-the subdirectory where the moltemplate.sh script is located 
-(typically ``\textapprox/moltemplate/moltemplate/scripts/''), as well as
-the directory containing the most of the python scripts
-(``\textapprox/moltemplate/moltemplate/'').
-
-\subsection*{Obtaining Moltemplate}
-The most up-to-date version of moltemplate can be downloaded using git.
-\begin{verbatim}
-git clone https://github.com/jewettaij/moltemplate ~/moltemplate
-\end{verbatim}
-Later, you can update to the latest version of moltemplate using:
-\begin{verbatim}
-git pull
-\end{verbatim}
-Alternatively, you can also download moltemplate as a .tar.gz archive from
-\url{http://www.moltemplate.org}
-and can unpack it using:
-\begin{verbatim}
-tar -xzvf moltemplate_2017-8-22.tar.gz
-\end{verbatim}
-(The date will vary from version to version.)
-Somewhat older versions of moltemplate are also bundled with the LAMMPS 
-source code and are located in the \textit{``tools''} subdirectory.
-
-
-If you use the \textbf{bash} shell, typically you would edit your 
-\mbox{$\sim$/.bash\_profile}, 
-\mbox{$\sim$/.bashrc}, or 
-\mbox{$\sim$/.profile} files
-and append the following lines:
-\begin{verbatim}
-export PATH="$PATH:$HOME/moltemplate/moltemplate"
-export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts"
-\end{verbatim}
-If instead you use the \textbf{tcsh} shell, typically you would edit your 
-\mbox{$\sim$/.login}, 
-\mbox{$\sim$/.cshrc}, or 
-\mbox{$\sim$/.tcshrc} files 
-and append the following lines:
-\begin{verbatim}
-setenv PATH "$PATH:$HOME/moltemplate/moltemplate"
-setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts"
-\end{verbatim}
-
-
-
-\textit{Note: You may need to log out and then 
-log back in again for the changes to take effect.}
-
-
-\subsubsection*{WINDOWS installation suggestions}
-
-You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer.  If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)"
-\url{https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/}
-For more details, see the WSL FAQ:
-\url{https://msdn.microsoft.com/en-us/commandline/wsl/faq}
-If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead:
-\url{https://sourceforge.net/p/lammps/mailman/message/32599824/}
-
-To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor.  (Word, Wordpad, and Notepad will not work.)  Popular free text editors which you can safely install and run from within the WSL terminal include: nano, ne, emacs, vim, and jove.  (Unfortunately, as of 2017-5-17, graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption.  Avoid these editors for now. (\url{https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/})
-
-
-\pagebreak
-\section{Quick reference \textit{(skip on first reading)}}
-
-\section*{
-\textit{Note: New users should skip to section \ref{sec:tutorial}}
-}
-
-
-\subsection{Moltemplate commands}
-
-%\begin{table}
-\begin{longtable}[h]{l|p{9cm}}
-\textbf{command} & \textbf{meaning}
-\\
-\hline
-\hline
-\begin{tabular}[t]{l}
-\\
-\textit{MolType} \textbf{\{} \\
-\\
-\hspace{0.35cm} \textit{content} ... \\
-\\
-\textbf{\}} \\
-\end{tabular}
-& 
-Define a new type of molecule (or namespace) named \textit{MolType}.
-The text enclosed in curly brackets (\textit{content})
-typically contains multiple write(), write\_once()
-commands to define Atoms, Bonds, Angles, Coeffs, etc...
-\textit{(If that molecule type exists already, 
-then this will append additional \textbf{content} to its definition.)}
-\textbf{new} and \textbf{delete} commands can be used 
-to create or delete molecular subunits \textit{within} this molecule.
-(See the \textit{SPCE}, \textit{Monomer}, and \textit{Butane} 
- molecules, and the \textit{TraPPE} namespace 
- defined in sections \ref{sec:spce_example}, \ref{sec:2bead},
- \ref{sec:inheritance}, \& \ref{sec:trappe}.
-\\
-\hline
-\textit{mol\_name} = \textbf{new} \textit{MolType} &
-Create (instantiate) a copy of a molecule of type \textit{MolType}
-and name it \textit{mol\_name}.
-(See section \ref{sec:spce_example}.)
-\\
-\hline
-\textit{mol\_name} = \textbf{new} \textit{MolType}.\textit{xform()} &
-Create a copy of a molecule and
-apply coordinate transformation \textit{xform()} to its coordinates.
-(See sections \ref{sec:coords_intro} and \ref{sec:xforms_table}.)
-\\
-\hline
-\textit{molecules} = 
-  \textbf{new} \textit{MolType} [\textit{N}].\textit{xform()}&
-Create \textit{N} copies of a molecule of type \textit{MolType}
-and name them 
-\textit{molecules[0]}, \textit{molecules[1]}, \textit{molecules[2]}...
-Coordinates in each successive copy are cumulatively transformed 
-according to \textit{xform()}.
-(See sections \ref{sec:coords_intro}, \ref{sec:arrays+xform}
-and \ref{sec:xforms_table}.)
-Multidimensional arrays are also allowed.
-(See section \ref{sec:multidimensional_arrays}.)
-\\
-\hline
-\begin{tabular}[t]{l}
-\textit{molecules} = \textbf{new} \textit{MolType.xform1()}
-\\
-\hspace{3.7cm}            \textbf{[\textit{N}]}.\textit{xform2()}
-\\
-\end{tabular}
-&
-Apply coordinate transformations (\mbox{\textit{xform1()}}
-to \mbox{\textit{MolType}}, before making \textit{N} copies
-of it while cumulatively applying \mbox{\textit{xform2()}}.
-(See section \ref{sec:xform+arrays+xform} and \ref{sec:xform_order}.)
-\\
-\hline
-\begin{tabular}[t]{l}
-\textit{molecules} = \textbf{new} 
-\\
-    \hspace{0.6cm} \textbf{random}([\textit{M1.xf1()}, 
-\\
-    \hspace{2.3cm}                  \textit{M2.xf2()},
-\\
-    \hspace{2.3cm}                  \textit{M3.xf2()},...],
-\\
-    \hspace{2.25cm}        [$p_1$, $p_2$, $p_3$,...],
-\\
-    \hspace{2.25cm}         \textit{seed})
-\\
-    \hspace{0.6cm}    \textbf{[\textit{N}]}.\textit{xform()}
-\end{tabular}
-&
-Generate an array of \textit{N} molecules randomly selected from 
-\mbox{\textit{M1,M2,M3,...}}
-with probabilities \mbox{$p_1, p_2, p_3$...},
-using (optional) initial coordinate transformations
-\textit{xf1(), xf2(), xf3, ...}, and applying transformation \textit{xform()}
-cumulatively thereafter.
-This also works with multidimensional arrays.
-\textbf{You can directly specify the number of each type of molecule}
-by replacing the list of probabilities \mbox{$[p_1, p_2, p_3\ldots]$}, 
-with a list of integers \mbox{$[n_1, n_2, n_3\ldots]$}.
-(See sections \ref{sec:random_arrays} and \ref{sec:random_advanced}.)
-\\
-\hline
-\textit{NewMol} = \textit{OldMol} &
-Create a new molecule \textbf{type} based on an existing molecule type.
-Additional atoms (or bonds, etc...) can be added later to the new molecule 
-using \mbox{NewMol \{\textit{more\ content}...\}}.  
-(See section \ref{sec:molecule_customization}.)
-\\
-\hline
-\textit{NewMol} = \textit{OldMol}.\textit{xform()}
-&
-Create a new molecule \textbf{type} based on an existing molecule type,
-and apply coordinate transformation \textit{xform()} to it.
-(See section \ref{sec:molecule_customization}.)
- % \textit{This feature is experimental as of 2012-9-28}.)
-\\
-\hline
-  %\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} \mbox{\{...\}} &
-\begin{tabular}[t]{l}
-\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} ... \{ \\
-\\
-\hspace{0.35cm} \textit{additional content} ... \\
-\\
-\} \\
-\end{tabular}
-&
-Create a new molecule \textbf{type} based on multiple existing molecule types.
-Atom types, bond types, angle types (etc) which are defined in
-\textit{Mol1}, or \textit{Mol2}, ... are available inside the
-new molecule.
-\textit{Additional content} 
-(including more \textit{write()} or \textit{write\_once()}
-or \textit{new} commands)
-follows within the curly brackets.
-(See sections \ref{sec:inheritance_intro},
-\ref{sec:inheritance}, and \ref{sec:multiple_inheritance})
-\\
-\hline
-\textit{MolType}.\textit{xform()}
-&
-Apply the coordinate transform \textit{xform()} to the coordinates 
-of the atoms in all molecules of type \textit{MolType}.
-(See section \ref{sec:molecule_customization}.)
- % \textit{This feature is experimental as of 2012-9-28}.)
-\\
-\hline
-\textit{molecule}.\textit{xform()}
-&
-Apply the coordinate transform \textit{xform()} 
-to the coordinates in \textit{molecule}.
-(Here \textit{molecule} refers to a specific instance or copy of
- a particular molecule type.
-See sections \ref{sec:custom_xform} and \ref{sec:coords_intro}.)
-\\
-\hline
-\textit{molecules}[\textit{range}].\textit{xform()}
-&
-Apply the coordinate transform \textit{xform()} 
-to the coordinates of molecules specified by
-\mbox{\textit{molecule}[\textit{range}]}.
-(This also works for multidimensional arrays.
-See sections \ref{sec:array_wildcards_intro} and \ref{sec:custom_xform}.)
-\\
-\hline
-\textbf{delete} \textit{molecule}
-&
-Delete the \textit{molecule} instance.
-(This command can appear inside a molecule's definition 
- to delete a specific molecular subunit within a molecule.  In that case,
- it will be carried out in every copy of that molecule type.
- \textbf{delete} can also be used to delete specific
- atoms, bonds, angles, dihedrals, and improper interactions.)
-See section \ref{sec:delete}.
-\\
-\hline
-\textbf{delete} \textit{molecules}[\textit{range}]
-&
-Delete a range of molecules specified by 
-\mbox{\textit{molecule}[\textit{range}]}.
-(This also works for multidimensional arrays.
- See sections \ref{sec:delete} and \ref{sec:delete_holes}.)
-\\
-\hline
-  %\mbox{write\_once}('\textit{file}') \mbox{$\{$\textit{text}\ldots$\}$} & 
-\begin{tabular}[t]{l}
-\textbf{write\_once}('\textit{file}') \{ \\
-\hspace{0.35cm} \textit{text} ... \\
-\} \\
-\end{tabular} &
-Write the text enclosed in curly brackets \mbox{$\{\ldots\}$}
-to file \mbox{$file$}. 
-The \textit{text} can contain @variables which are replaced by integers.
-(See sections \ref{sec:write} and \ref{sec:variables}.)
-\\
-\hline
-  %\textit{write}('file') \mbox{$\{text\ldots{}\}$} & 
-\begin{tabular}[t]{l}
-\textbf{write}('\textit{file}') $\{$ \\
-\hspace{0.35cm} \textit{text} ... \\
-$\}$ \\
-\end{tabular} &
-Write the text enclosed in curly brackets \mbox{$\{\ldots\}$}
-to file \textit{file}.
-\textit{This is done every time a new copy of this molecule is 
-created using the ``new'' command.}
-The \textit{text} can contain either @variables or \$variables
-which will be replaced by integers.
-(See sections \ref{sec:write} and \ref{sec:variables}.)
-\\
-\hline
-\multicolumn{2}{p{16.5cm}} {
-Note: \textit{file} names beginning with ``Data '' or ``In ''
-(such as ``Data Atoms'' or ``In Settings'') are inserted
-into the relevant section of the LAMMPS data file or input script.
-(See section \ref{sec:DataIn}.)
-}
-\\
-\hline
-\textbf{include} \textit{file}
-&
-Insert the contents of file \textit{file} here. (Quotes optional.)
-\\
-\hline
-\textbf{import} \textit{file}
-&
-Insert the contents of file \textit{file} here,
-preventing circular inclusions.
-\textit{(recommended)}
-\\
-\hline
-\textbf{using namespace} \textit{X}
-&
-This enables you to refer to any of the molecule types,
-defined within a \textbf{namespace} object (\textit{X} in this example),
-\textit{without} needing to refer to these objects by their full path.
-  %(Unfortunately, atom types, or bond, angle, dihedral, or improper types
-  %must still be referred to explicitly, by their full path.)
-  %%(``Namespace objects'' are moltemplate objects containing 
-  %% only molecule definitions.)
-(This does not work for atom types.
-See section \ref{sec:using_namespaces}.)
-\\
-\hline
-\begin{tabular}[t]{l}
-\textbf{category} \textit{\$catname}($i_0$, $\Delta$)
-\\
-or \\
-\textbf{category} \textit{@catname}($i_0$, $\Delta$)
-\\
-\end{tabular}
-&
-Create a new variable category.
-See section \ref{sec:custom_categories} for details.
-  %(Note: The round parenthesis containing the starting value, $i_0$, 
-  %       and the counter increment, $\Delta$, can be omitted.)
-\\
-\hline
-create\_var \{ \textit{variable} \} &
-Create a variable specific to this molecule object. 
-(Typically this is used to create molecule-ID numbers, 
-for a molecule built from smaller components.
-See section \ref{sec:2beadPolymer}.)
-\\
-\hline
-replace \{ \textit{oldvariable} \textit{newvariable} \} &
-Allow alternate names for the same variable.  This replaces all instances of \textit{oldvariable} with \textit{newvariable}.  Both variable names must have a ``@'' prefix.  This is typically used to reduce the length of long variables, for example to allow the shorthand ``@atom:C2'' to refer to ``@atom:C2\_bC2\_aC\_dC\_iC''
-\\
-\hline
- \textbf{\#}\textit{commented text} & 
-All text following a ``\#'' character is treated as a comment and ignored.
-\end{longtable}
-
-%\caption{List of moltemplate commands}
-%\label{tab:commands}
-%\end{table}
-
-
-
-%\pagebreak
-\subsection{Common \$ and @ variables}
-
-(See section \ref{sec:variables} for details.) \\
-\begin{tabular}[h]{l|p{11cm}}
-\textbf{variable type} & \textbf{meaning}
-\\
-\hline
-\hline
-\$atom:\textit{name}  &
-A unique ID number assigned to atom \textit{name} in this molecule. 
-(Note: The \textit{:name} suffix can be omitted if the molecule
-in which this variable appears only contains a single atom.)
-%(This number is unique even if there are multiple copies of this molecule.)
-\\
-\hline
-@atom:\textit{type}   & 
-A number which indicates an atom's \textit{type}
-               (typically used to lookup pair interactions.)
-\\
-\hline
-\$bond:\textit{name}  & 
-A unique ID number assigned to bond \textit{name}
-(Note: The \textit{:name} suffix can be omitted if the molecule
-in which this variable appears only contains a single bond.)
-\\
-\hline
-@bond:\textit{type}   & 
-A number which indicates a bond's \textit{type}
-\\
-\hline
-\$angle:\textit{name}  & 
-A unique ID number assigned to angle \textit{name}
-(Note: The \textit{:name} suffix can be omitted if the molecule
-in which this variable appears only contains a single angle interaction.)
-\\
-\hline
-@angle:\textit{type}   & 
-A number which indicates an angle's \textit{type}
-\\
-\hline
-\$dihedral:\textit{name} & 
-A unique ID number assigned to dihedral \textit{name}
-(Note: The \textit{:name} suffix can be omitted if the molecule in which 
-this variable appears only contains a single dihedral-angle interaction.)
-\\
-\hline
-@dihedral:\textit{type}  & 
-A number which indicates a dihedral's \textit{type}
-\\
-\hline
-\$improper:\textit{name}  & 
-A unique ID number assigned to improper \textit{name}
-(Note: The \textit{:name} suffix can be omitted if the molecule in which 
-this variable appears only contains a single improper interaction.)
-\\
-\hline
-@improper:\textit{type}   & 
-A number which indicates an improper's \textit{type}
-\\
-\hline
-\$\textit{mol} \hspace{0.2cm} or \hspace{0.2cm} \$\textit{mol:.} & 
-This variable refers to the ID number of \textit{this} molecule object.
-(See section \ref{sec:spce_example}.
-Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}})
-\\
-\hline
-\$\textit{mol:}... & 
-The ID number assigned to the molecule to which this object belongs
-(if applicable).
-See sections \ref{sec:2beadPolymer}, 
-\ref{sec:ellipsis_mol},
-%\ref{sec:paths},
-and appendix \ref{sec:adv_variable_syntax}.
-\\
-\hline
-\hline
-\multicolumn{2}{p{16.5cm}} {
-%Variable operations
-\textit{The numbers assigned to each variable are saved in the \textbf{output\_ttree/ttree\_assignments.txt} file}
-%See section \ref{sec:output_ttree}.
-}
-\\
-\hline
-\hline
-\multicolumn{2}{l} {
-%Variable operations
-\quad \textit{\textbf{Advanced variable usage}}
-}
-\\
-\hline
-\textit{\$category}:\textbf{query}()
-&
-Query the current value of the counter in this \textit{\$category}
-without incrementing it.
-(The ``\textit{\$category}'' is usually either \textit{\$atom}, \textit{\$bond}, \textit{\$angle}, \textit{\$dihedral}, \textit{\$improper}, or \textit{\$mol}.)
-This is useful for counting the number of 
-atoms, bonds, angles, molecules, etc... created so far.
-\\
-\hline
-\textit{@category}:\textbf{query}()
-&
-Query the current value of the counter in this \textit{@category} 
-without incrementing it.
-(The ``\textit{@category}'' is usually either \textit{@atom}, \textit{@bond}, \textit{@angle}, \textit{@dihedral}, or \textit{@improper}.)
-This is useful for counting the number of 
-atom types, bond types, angle types, etc... declared so far.)
-\\
-\hline
-\begin{tabular}[t]{l}
-\textit{@\textbf{\{}category:variable\textbf{\}}} \ or \\
-\textit{\$\textbf{\{}category:variable\textbf{\}}} \\
-\end{tabular}
-&
-%Counter variables in a template need not be separated by whitespace, 
-%%and variable names may also contain spaces and other non-standard characters.
-%In these cases, variables can be enclosed 
-%in curly-brackets \textit{\textbf{\{\}}}.
-Curly-brackets, \textit{\textbf{\{\}}}, are used to refer to variables
-with non-standard delimiters or whitespace characters.
-(See section \ref{sec:vardetails}.)
-\\
-\hline
-\begin{tabular}[t]{l}
-@\{category:\textit{type}.rjust(n)\} \ or \\
-@\{category:\textit{type}.ljust(n)\} \ or \\
-\$\{category:\textit{name}.rjust(n)\} \ or \\
-\$\{category:\textit{name}.ljust(n)\}
-\end{tabular}
-& 
-Print the counter variable in a right-justified or a left-justified text-field 
-of fixed width $n$ characters.
-(This is useful for generating text files which require fixed-width columns.)
-\\
-\hline
-\end{tabular}
-
-%\vspace{0.5cm}
-
-
-
-
-
-\subsection{Coordinate transformations}
-\label{sec:xforms_table}
-
-(See sections \ref{sec:coords_intro}) and \ref{sec:arrays+xform}) for details.)
-\\
-\\
-%\begin{table}
-\begin{tabular}[h]{l|p{10cm}}
-\textbf{suffix} & \textbf{meaning}
-\\
-\hline
-\hline
-\textit{.move(x,y,z)} & 
- Add numbers \mbox{\textit{(x,y,z)}} to the coordinates of every atom
-\\
-\hline
- \textit{.rot($\theta,x,y,z$)} &
- Rotate atom coordinates 
- by angle $\theta$ around axis \mbox{\textit{(x,y,z)}}
- passing through the origin. 
- (Dipole directions are also rotated.)
-\\
-\hline
-\textit{.rot($\theta,x,y,z,x_0,y_0,z_0$)} &
- Rotate atom coordinates
- by angle $\theta$ around axis pointing in the direction 
- \mbox{\textit{(x,y,z)}},
- passing through the point \mbox{$(x_0,y_0,z_0)$}. 
- (This point will be a \textit{fixed point}.)
-\\
-\hline
- \textit{.rotvv($v_{1x},v_{1y},v_{1z},v_{2x},v_{2y},v_{2z}$)} &
- Rotate atom coordinates 
- with an angle which rotates the vector $\mathbf{v}_1$ to $\mathbf{v}_2$
- (around an axis perpendicular to both $\mathbf{v}_1$ and $\mathbf{v}_2$).
-  %$(v_{1x},v_{1y},v_{1z})$ to $(v_{2x},v_{2y},v_{2z})$
- If you supply 3 additional numbers $x_0,y_0,z_0$, the axis of rotation
- will pass through this location.
-\\
-\hline
-\textit{.scale(ratio)}    & 
-Multiply all atomic coordinates by \textit{ratio}.
-\textit{(\textbf{Important:} The scale() command does not update force-field 
-parameters such as atomic radii or bond-lengths. Dipole magnitudes are affected.)}
-\\
-\hline
-\textit{.scale($x_r,y_r,z_r$)} & 
-Multiply \mbox{\textit{x, y, z}} coordinates by 
-\mbox{$x_r, y_r, z_r$}, respectively
-\\
-\hline
-\begin{tabular}[t]{l}
-\textit{.scale(ratio,$x_0,y_0,z_0$)} \ or \\
-\textit{.scale($x_r,y_r,z_r,x_0,y_0,z_0$)} \\
-\end{tabular}
-&
-You can supply 3 optional additional arguments 
-\mbox{$x_0,y_0,z_0$} which specify the point around which
-you want the scaling to occur.
-(This point will be a \textit{fixed point}.
- Of omitted, the origin is used.)
-\\
-\hline
-\begin{tabular}[t]{l}
-  \textit{.quat($a,b,c,d$)} \\
-  \textit{.quat($a,b,c,d,x_0,y_0,z_0$)} \\
-  \textit{.quatT($a,b,c,d$)} \\
-  \textit{.quatT($a,b,c,d,x_0,y_0,z_0$)} \\
-\end{tabular}
-  &
- Rotate atom coordinates by the rotation corresponding
- to quaternion $a+b\mathbf{i}+c\mathbf{j}+b\mathbf{k}$
- (around \mbox{$(x_0,y_0,z_0)$}, if specified)
- The \textit{.quatT(a,b,c,d)} variant performs the inverse rotation.
- (Equivalent to \textit{.quat(a,-b,-c,-d)}.)
-  % Otherwise around $(0,0,0)$)
-\\
-\hline
-\multicolumn{2}{c} {
-\textbf{
-\textit{Note:}
-Multiple transformations can be chained together into a compound operation.}
-}
-\\
-\multicolumn{2}{c} {
-(For example: \mbox{``$.scale(2.0).rotate(45.2,1,0,0).move(25.0,0,0)$''})
-}
-\\
-\multicolumn{2}{c} {
-These are evaluated from left-to-right.
-(See section \ref{sec:arrays+xform}.)
-}
-\\
-\hline
-\begin{tabular}[t]{l}
-  \\
-\textit{push}(rot(152.3,0.79,0.43,-0.52))  \\
-%  \textit{push}(move(0.0,34.1,-8.7))  \\
-monomer1 = new Monomer \\
-%  pop()
-%  \textit{push}(rotvv(-0.01,0.96,-0.3,0,0.2,-0.98))  \\
-\textit{push}(move(0.01,35.3,-10.1))  \\
-monomer2 = new Monomer \\
-%  \textit{pop } \\
-\textit{pop}() \\
-\textit{pop}() \\
-\end{tabular}
-&
-Coordinate transformations introduced using the \textit{push()} command are applied to molecules instantiated later (using the \textit{new}) command, and remain in effect until they are removed using the \textit{pop()} command.  (And transformations appearing in arrays accumulate as well, but do not need to be removed with \textit{pop()}.)
-%The \textit{push()} and \textit{pop()} commands allow the user to control exactly how coordinate transformations accumulate. The \textit{pop()} command undoes the transformations introduced in the most recent \textit{push()} command.
-In this example, the first transformation, ``rot()'', is applied to both ``monomer1'' and ``monomer2''.  The last transformation, ``move()'', is applied after ``rot()'' and only acts on ``monomer2''.
-\\
-\hline
-\end{tabular}
-%\caption{Coordinate Transformation Commands}
-%\label{tab:transformation_commands}
-%\end{table}
-
-
-
-
-\subsection{moltemplate.sh command line arguments:}
-\label{sec:args_table}
-%\begin{table}
-\begin{tabular}[h]{l|p{10cm}}
-\textbf{argument} & \textbf{meaning}
-\\
-\hline
-\hline
--atomstyle \textit{style}
-&
-Inform moltemplate which atom\_style you are using.
-(\textit{style} is "full" by default).
-Other styles like "molecular" or "hybrid full dipole" are supported.
-For custom atom styles, you can also specify the list of column 
-names manually.  For example:
-\textbf{-atomstyle "molid x y z atomid atomtype mux muy muz"}
-Atom styles should be enclosed in quotes (").
-\\
-\hline
--raw coords.raw
-& 
-Read all of the atomic coordinates from an external RAW file.
-(RAW files are simple 3-column ASCII files contain X Y Z coordinates
- for every atom, separated by spaces.)
-\\
-\hline
--xyz coords.xyz
-& 
-Read all of the atomic coordinates from an external XYZ file 
-(XYZ files are 4-column ascii files in ATOMTYPE X Y Z format. 
- The first column, ATOMTYPE, is skipped. 
- The first line should contain the number of atoms. 
- The second line is skipped. See section \ref{sec:coords_intro}.)
-\\
-\hline
--pdb coords.pdb
-& 
-Read all of the atomic coordinates from an external PDB file
-(Periodic boundary conditions are also read, if present.
- Atoms are sorted by the chainID, resID, insertCode, and atomID
- fields on every line beginning with ``ATOM'' or ``HETATM''.
- This order must match the order that the atoms appear in the data file.
- See section \ref{sec:coords_intro}.)
-\\
-\hline
--a '\textit{variable} \textit{value}'
-& 
-Assign \textit{variable} to \textit{value}.
-(The \textit{variable} should begin with either a @ character 
- or a \$ character.  
- Single-quotes and a space separator are required.
- See appendix \ref{sec:manual_assignment}.)
-\\
-\hline
--a bindings\_file'
-& 
-The variables in column 1 of 
-\textit{bindings\_file} 
-(which is a text file) 
-will be assigned to 
-the values in column 2 of that file.
-(This is useful when there are many variable assignments to make.
-See appendix \ref{sec:manual_assignment}.)
-% \$-variables should \textit{not} be preceded by \textbackslash\ in this case.)
-\\
-\hline
-\begin{tabular}[t]{l}
--b '\textit{variable} \textit{value}'
-\\
-\hspace{0.35cm} \textit{or} \\
--b \textit{bindings\_file}
-\\
-\end{tabular}
-& 
-Assign variables to values.
-Unlike assignments made with ``-a'',
-assignments made using ``-b'' 
-are non-exclusive.
-(They may overlap with other variables in the same category.
- See appendix \ref{sec:manual_assignment}.)
-\\
-\hline
-
-\begin{tabular}[t]{l}
--overlay-bonds
-\\
--overlay-angles
-\\
--overlay-dihedrals
-\\
--overlay-impropers
-\\
-\end{tabular}
-& 
-By default moltemplate overwrites 
-duplicate bonded interactions which
-involve the same set of atoms.
-These flags disable that behavior.
-This can be useful when you want to superimpose 
-multiple angular or dihedral forces on the same set of atoms
-(eg. to enable more complex force fields).
-\\
-\hline
--nocheck &
-Do \textit{not} check for common LAMMPS/moltemplate syntax errors.
-(This might be useful when using moltemplate 
- with simulation software other than LAMMPS,
- \textit{or} to build systems which need new non-standard LAMMPS features.)
-\\
-\hline
--checkff &
-This forces moltemplate.sh to check that there
-are valid angle and dihedral interactions defined for every
-3 or 4 consecutively bonded atoms in the system
-(defined in ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections).
-\\
-\hline
--vmd &
-Invoke VMD after running moltemplate to view the system you have just created.
-(VMD must be installed.  
- %This feature uses Axel Kohlmeyer's topotools plugin.
- See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.)
-\\
-\hline
-%-import-path LOCATION
-%&
-%When a user imports an .LT file, moltemplate first looks in the directory
-%where it was run, and then in the ``force\_fields'' subdirectory in the
-%moltemplate installation.  Additional directories can be appended using
-%this command.  (Multiple directories must be separated by ':' characters)
-%This allows moltemplate to look for .LT files
-%in other directories when using ``import''.
-%(Multiple directories must be separated by ':' characters.) 
-%\\
-%\hline
-\end{tabular}
-
-\begin{tabular}[h]{l|p{10cm}}
-\hline
-\begin{tabular}[t]{l}
--dihedral-sym file.py
-\\
--improper-sym file.py
-\\
--bond-symmetry file.py
-\\
--angle-symmetry file.py
-\\
-\end{tabular}
-& 
-Normally moltemplate.sh reorders the atoms in each bond, angle, dihedral, and improper interaction before writing them to the DATA file in order to help avoid duplicate interactions between the same atoms if listed in different but equivalent orders.  Sometimes this is undesirable.  \textit{\textbf{To disable this behavior, set ``file.py'' to ``None''.}}  You can also manually choose alternate symmetry rules for unusual force fields. (Such as class2 force fields, dihedral\_style spherical, etc...  For an example of the file format for ``file.py'', see the ``nbody\_Impropers.py'' file.)
-\\
-\hline
--allow-wildcards &
-Allow the use of ``*'' and ``?'' characters within
-``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'',
-and ``improper\_coeff'' commands. (Default)
-\\
-\hline
-\end{tabular}
-
-
-\pagebreak
-
-
-
-
-\section{Introductory tutorial}
-\label{sec:tutorial}
-\subsection*{\textit{Summary}}
-\textit{Moltemplate is based on a very simple text generator (wrapper) which 
-repetitively copies short text fragments into one (or more) files 
-and keeps track of various kinds of counters.}
-
-LAMMPS is a powerful but complex program with many contributors. 
-Moltemplate is a front-end for LAMMPS.
-Moltemplate users will have to tackle the same steep learning-curve
-(and occasional bugs) that other LAMMPS users must face.
-  %Moltemplate is (intentionally) ignorant about LAMMPS
-  %and molecular dynamics in general. 
-  %Gradually other features have been added to moltemplate.sh which make 
-  %it somewhat more convenient for generating LAMMPS simulation files.
-Moltemplate files (LT files) share the same file format and 
-syntax structure as LAMMPS DATA files and INPUT scripts.
-%Moltemplate can understand some simple LAMMPS commands,
-%and it will attempt to correct user mistakes.  
-Moltemplate will attempt to correct user mistakes,
-however users must still learn 
-LAMMPS syntax and write LT files which obey it.
-For users who are new to LAMMPS, the easiest way 
-to do this is to modify an existing example 
-(such as the water box example in this section).
-(The official LAMMPS documentation 
-\url{http://lammps.sandia.gov/doc/Manual.html}
-is an excellent reference to look up LAMMPS commands
-you see in these examples that you are not familiar with.)
-
-%In addition to the examples here, there are more complex examples
-%distributed with the moltemplate source code.}
-
-
-\subsection{Simulating a box of water using moltemplate and LAMMPS}
-\label{sec:spce_example}
-
-\begin{figure}[htbp]
-\centering
-\includegraphics[width=2.4cm]{single_water_LR.jpg}
-\caption{
-\label{fig:single_water}
-Coordinates of a single water molecule in our example.
-(Atomic radii not to scale.)
-}
-\end{figure}
-
-  Here we show an example of a lammps-template file for water.
-  %``.lt'' files can store topology and force-field settings in raw LAMMPS format.
-(The settings shown here are borrowed from the simple-point-charge 
- \cite{Berendsen++StraatsmaJPhysChem1987} SPC/E model.) 
-   %and can be overridden or modified by 
-   %combining this LT file with other LT files.)
-In addition to coordinates, topology and force-field settings, 
-``LT'' files can optionally include any other kind of LAMMPS settings
-including SHAKE constraints, k-space settings, and even group definitions.
-  %\pagebreak
-\begin{verbatim}
-# (NOTE: Text following '#' characters are comments)
-#
-# file "spce_simple.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-
-SPCE {
-
-  ## Atom properties and molecular topology go in the various "Data ..." sections
-
-  # We selected "atom_style full".  That means we use this column format:
-  # atomID      molID         atomType  charge  coordX    coordY    coordZ
-
-  write("Data Atoms") {
-    $atom:o      $mol:.       @atom:O  -0.8476  0.0000000 0.000000  0.00000
-    $atom:h1     $mol:.       @atom:H   0.4238  0.8164904 0.5773590 0.00000
-    $atom:h2     $mol:.       @atom:H   0.4238  -0.8164904 0.5773590 0.00000
-  }
-
-  # Variables beginning with $ or @ will be replaced by numbers LAMMPS will
-  # eventually read.  Each of the three atoms" will be assigned unique
-  # atomIDs (denoted here by "$atom:o", "$atom:h1", "$atom:h2"), even if
-  # they belong to different molecules.  However, the atom types
-  # (denoted "@atom:O", "@atom:H") are shared for atoms in all molecules.
-  # All 3 atoms share same molID number (represeted here by "$mol:.")
-  # however that number is different for different water molecules.
-
-  write_once("Data Masses") {
-    # atomType  mass
-    @atom:O    15.9994
-    @atom:H    1.008
-  }
-
-  write("Data Bonds") {
-    #  bondID  bondType  atomID1  atomID2
-    $bond:oh1  @bond:OH  $atom:o  $atom:h1
-    $bond:oh2  @bond:OH  $atom:o  $atom:h2
-  }
-
-  write("Data Angles") {
-    # angleID  angleType  atomID1  atomID2 atomID3
-    $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2
-  }
-
-  # --- Force-field parameters go in the "In Settings" section: ---
-
-  write_once("In Settings") {
-    # -- Non-bonded (Pair) interactions --
-    #          atomType1 atomType2  parameter-list (epsilon, sigma)
-    pair_coeff  @atom:O  @atom:O    0.1553 3.166 
-    pair_coeff  @atom:H  @atom:H    0.0    2.058
-    # (mixing rules determine interactions between types @atom:O and @atom:H)
-
-    # -- Bonded interactions --
-    #             bondType   parameter list (k_bond, r0)
-    bond_coeff   @bond:OH    1000.00 1.0 
-    #             angleType  parameter-list (k_theta, theta0)
-    angle_coeff  @angle:HOH  1000.0   109.47
-
-    # Group definitions and constraints can also go in the "In Settings" section
-    group spce type  @atom:O  @atom:H
-    fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (lammps quirk: Remember to "unfix fSHAKE" during minimization.)
-  }
-
-  # LAMMPS supports a large number of force-field styles. We must select
-  # which ones we need. This information belongs in the "In Init" section.
-
-  write_once("In Init") {
-    units        real                 # angstroms, kCal/mole, Daltons, Kelvin
-    atom_style   full                 # select column format for Atoms section
-    pair_style   lj/charmm/coul/long 9.0 10.0 10  # params needed: epsilon sigma
-    bond_style   harmonic             # parameters needed: k_bond, r0
-    angle_style  harmonic             # parameters needed: k_theta, theta0
-    kspace_style pppm 0.0001          # long-range electrostatics sum method
-    pair_modify  mix arithmetic       # using Lorenz-Berthelot mixing rules
-  }
-
-} # SPCE
-\end{verbatim}
-Words which are preceded by ``\$'' or ``@'' characters 
-are counter variables and will be replaced by integers. 
-(See section \ref{sec:variables} for details.)
-Users can include SPCE water in their simulations using commands like these:
-\begin{verbatim}
-# -- file "system.lt" --
-import "spce_simple.lt"
-wat = new SPCE [1000]
-\end{verbatim}
-You can now use ``moltemplate.sh'' to create simulation input files for LAMMPS
-\begin{verbatim}
-moltemplate.sh -pdb coords.pdb -atomstyle "full" system.lt
-\end{verbatim}
-This command will create lammps input files 
-for the molecular system described in ``system.lt'',
-using the desired atom style (``full'' by default).
-In this example, moltemplate is relying on an external file (``coords.pdb'')
-to supply the atomic coordinates of the water molecules, as well as
-the periodic boundary conditions.
-Coordinates in XYZ format are also supported using ``-xyz coords.xyz''. 
-
-\subsubsection*{\textit{Details}}
-\textit{Note that since XYZ files lack boundary information, you must also 
- include a ``Boundary'' section in your ``.lt'' file, as demonstrated 
- in section \ref{sec:pbc}. 
- In both cases, the order of the atom types in a PDB or XYZ file 
- (after sorting) should match the order they are created by moltemplate
- (which is determined by the order of the ``new'' commands 
- in the LT file). 
- Unfortunately this may require careful manual editing of the PDB or XYZ file.}
-  %(See appendix \ref{sec:order_customization} for instructions
-  % how to customize the order of moltemplate counting).
-
-\subsection{Coordinate generation}
-\label{sec:coords_intro}
-It is not necessary to provide a separate file with atomic coordinates. 
-It is more common to manually specify the location 
-(and orientation) of the molecules in your system using the
- ``.move()'' and ``.rot()'' commands %for rigid-body movement 
-in the LT file itself 
-(discussed in section \ref{sec:coordinates}).
-For example you can replace the line:
-\begin{verbatim}
-wat = new SPCE [1000]
-\end{verbatim}
-from the example above with 1000 lines:
-\begin{verbatim}
-wat1    = new SPCE
-wat2    = new SPCE.move(3.450, 0.0, 0.0)
-wat3    = new SPCE.move(6.900, 0.0, 0.0)
-wat4    = new SPCE.move(10.35, 0.0, 0.0)
-  :           :
-wat1000 = new SPCE.move(34.50, 34.50, 34.50)
-\end{verbatim}
-Specifying geometry this way is tedious.
-Alternatively, moltemplate has simple commands for arranging multiple 
-copies of a molecule in periodic, crystalline, toroidal, and helical 
-1-D, 2-D, and 3-D lattices.  
-For example, you can generate a simple cubic lattice of 
-10$\times$10$\times$10 water molecules
-(with a 3.45 Angstrom spacing)
-using a single command 
-(which in this example we split into multiple lines)
-\begin{verbatim}
-wat  = new SPCE [10].move(0,0,3.45) 
-                [10].move(0,3.45,0) 
-                [10].move(3.45,0,0)
-\end{verbatim}
-(See section \ref{sec:coordinates} for more details and examples.)
-This will create 1000 molecules with names like
-``wat[0][0][0]'', ``wat[0][0][1]'',$\ldots$, ``wat[9][9][9]''.
-You can always access individual atomIDs, molIDs, bondIDs, angleIDs, 
-and dihedralIDs (if present), for any molecule 
-elsewhere in your LT files using this notation:
-``\$atom:wat[2][3][4]/h1'', 
-``\$bond:wat[0][5][1]/oh1'', 
-``\$angle:wat[2][8][3]/hoh'', 
-``\$mol:wat[0][1][2]''.
-This allows you to define interactions which link
-different molecules together (see section \ref{sec:coordinates}).
-
-A list of available coordinate transformations 
-is provided in section \ref{sec:xforms_table}.
-
-%\subsubsection*{Defining the simulation boundary}
-\subsubsection*{Boundary Conditions:}
-\label{sec:pbc}
-LAMMPS simulations have finite volume and are usually periodic. 
-We must specify the dimensions of the simulation boundary 
-using the ``write\_once(``Data Boundary'')'' command.  
-\begin{verbatim}
-write_once("Data Boundary") {
-   0.0  34.5  xlo xhi
-   0.0  34.5  ylo yhi
-   0.0  34.5  zlo zhi
-}
-\end{verbatim}
-This is usually specified in the outermost LT file 
-(``system.lt'' in this example).
-\textit{(Note: Boundary conditions do not have to be rectangular 
-or even periodic.  For triclinic cells, additional 
-``xy'', ``xz'', and ``yz'' tilt parameters can be added.
-  %The ``write\_once("In Init") { boundary p p f }'' command 
-  %can be used to turn off periodicity in the Z-direction, for example.
-For details, lookup the ``read\_data'' and ``boundary'' 
-commands in the official LAMMPS documentation.)}
-
-This system is shown in figure \ref{fig:spce_x_1000}a).
-After you have specified the geometry, 
-then you can run moltemplate.sh this way:
-\begin{verbatim}
-moltemplate.sh -atomstyle "full" system.lt
-\end{verbatim}
-
-\begin{figure}[htbp]
-\centering
-\textbf{a)}
-\includegraphics[width=5cm]{waterSPCEx1000_LR.jpg}
-\textbf{b)}
-\includegraphics[width=5cm]{waterSPCEx1000_t=25_LR.jpg}
-\caption{
-\label{fig:spce_x_1000}
-A box of 1000 water molecules (before and after pressure equilibration), 
-generated by moltemplate and visualized by VMD with the topotools plugin.
-(The VMD console commands used for visualization were:
-``topo readlammpsdata system.data full'',
-``animate write psf system.psf'',
-``pbc wrap -compound res -all'', and 
-``pbc box''.
-See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced}
-for details.
-}
-\end{figure}
-
-  %\subsubsection*{\textit{Non-periodic simulations}}
-  %The use of periodic boundary conditions in LAMMPS is optional.
-  %For example the ``boundary p p f'' command turns off 
-  %periodic boundary conditions in the Z-direction. 
-  %  %When using LAMMPS, commands like this belong 
-  %  %near the beginning of a LAMMPS input script.
-  %In moltemplate.sh, these kinds of commands go in the ``In Init'' section:
-  %\begin{verbatim}
-  %write_once("In Init") {
-  %  boundary p p f
-  %}
-  %\end{verbatim}
-  %Note that the simulation volume is still finite.
-  %(Currently, as of 2012-5-28, 
-  % atoms which escape the simulation boundary are lost/destroyed.)
-  %  %(Of course, you can always manually edit the LAMMPS input script 
-  %  % file that was generated by moltemplate.sh before running LAMMPS.
-  %  % These files are explained below.)
-
-\subsection{Visualization using VMD \& topotools}
-\label{sec:vmd_topotools}
-
-When you run moltemplate, it generates a LAMMPS \textit{data} file. 
-This file is usually called ``system.data''.
-Geometric information, and bonded topology are stored in this file.
-After you have run moltemplate, you should look at your system 
-to check it for mistakes. 
-Problems can easily occur with overlapping atoms (missing molecules), 
-periodic boundaries, incorrectly bonded atoms, incorrect rotation and movement.
-Sometimes many iterations of running moltemplate and 
-visualization are necessary.  
-
-\textit{Optional:}
-If you have VMD installed, you can automatically visualize the system
-you have just created automatically by invoking moltemplate with 
-the \textit{\textbf{-vmd}} command line argument.
-(In other words invoke moltemplate.sh using \textit{moltemplate.sh -vmd}
- instead of \textit{moltemplate.sh}.  VMD must be installed.)
-If you don't use the -vmd command line argument, you can always view the 
-system in VMD later manually.  For instructions how to do that, 
-keep reading...
-
-Some very basic instructions how to use VMD are provided below:
-\textit{(Note: These instructions were written for VMD 1.9 and topotools 1.2)}
-  %See appendix \ref{sec:vmd_advanced} for more details.)
-
-To view a \textit{data} file:
-\begin{list}{}
-\item a) start VMD
-\item b) from the menu, select 
-         \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} 
-\item c) enter:
-\end{list}
-\begin{verbatim}
-        topo readlammpsdata system.data full
-        animate write psf system.psf
-\end{verbatim}
-\begin{list}{}
-\item The first command will display all of the atoms and bonds in your system
-in VMD's 3-D window.  (We use ``\textbf{full}'' because we are using the 
-``full'' atom\_style in this particular example.  If you are using a different 
-atom\_style, then change the command above accordingly.)
-\item The second command
-%\begin{verbatim}
-%        \textit{``animate write psf system.psf''},
-%\end{verbatim}
-will create a PSF file (``system.psf'') which will 
-be useful later for viewing a trajectory file created 
-during a LAMMPS simulation.
-(See section \ref{sec:vmd_trajectory}.)
-\end{list}
-
-Most likely, atoms and bonds will be represented by 
-ugly dots and lines by default. 
-To change the way molecules are displayed, control their color, 
-display periodic boundaries, and wrap atomic coordinates,  
-read the short VMD tutorial in appendix \ref{sec:vmd_advanced}.
-
-\textit{(Note:
-As of 2012-12-18, 
-VMD does not have built-in support for exotic atom\_styles 
-such as ellipsoids and dipoles, but their are 3rd-party scripts, plugins 
-and settings you can use. Search the VMD and LAMMPS mailing lists 
-for help.})
-
-
-
-\subsection{Running a LAMMPS simulation (after using moltemplate)}
-\label{sec:run}
-To run a simulation of one or more molecules, 
-LAMMPS requires an \textit{input script} and a \textit{data file}.
-Input scripts typically contain
-force field styles, parameters and run settings.
-(They sometimes also contain atom coordinates.)
-Data files typically contain atom coordinates and bonded topology data.
-(They sometimes also contain force-field parameters.)
-  %LAMMPS does strictly not require users to supply a data file, but they 
-  %are required for systems with nontrivial bonded molecular topology.
-
-Moltemplate will create the following files: 
-``system.data'',
-``system.in'',
-``system.in.init'',
-``system.in.settings'',
-(and possibly other files including ``system.in.coords''). 
-These are LAMMPS input/data files, and they can be run in LAMMPS 
-with minimal modification (see below).
-The main input script file is named ``system.in'', and it usually contains
-just three lines:
-\begin{verbatim}
-include   "system.in.init"
-read_data "system.data"
-include   "system.in.settings"
-\end{verbatim}
-
-To \textit{run} a simulation, you will have to 
-edit this file in order to add a couple of run commands.  
-These commands tell LAMMPS about the simulation conditions
-you want to use (temperature, pressure), 
-how long to run the simulation,
-how to integrate the equations of motion,
-and how to write the results to a file (file format, frequency, etc).
-Moltemplate.sh can not do this for you.
-Some simple examples (which you can paste into your input script)
-are provided in the 
-\textit{online examples} 
-which can be downloaded from \url{http://moltemplate.org}.
-  %directories which are bundled with moltemplate.
-(These example input scripts 
- typically have names like ``run.in.nvt'' and ``run.in.npt''.)
-%below:
-
-   In addition to the examples, an introduction to LAMMP 
-input scripts is provided at these links:
-\url{http://lammps.sandia.gov/doc/Section_commands.html#cmd_1}.
-\url{http://lammps.sandia.gov/doc/Section_howto.html} and 
-\url{http://lammps.sandia.gov/doc/Section_howto.html#howto_15}
-
-
-Here is a list of basic input script commands 
-used in the moltemplate examples
-(and links to their documentation):
-\begin{list}{}
-\item \textbf{run} \ 
-\url{http://lammps.sandia.gov/doc/run.html}
-\item \textbf{timestep} \ 
-\url{http://lammps.sandia.gov/doc/timestep.html}
-\item \textbf{thermo} \ \url{http://lammps.sandia.gov/doc/thermo.html}
-\item \textbf{dump} \ \url{http://lammps.sandia.gov/doc/dump.html}
-\item \textbf{read\_data} \ \url{http://lammps.sandia.gov/doc/read_data.html}
-\item \textbf{restart} \ \url{http://lammps.sandia.gov/doc/restart.html}
-\item \textbf{include} \ \url{http://lammps.sandia.gov/doc/include.html}
-\item \textbf{fix nve} \ \url{http://lammps.sandia.gov/doc/fix_nve.html}
-\item \textbf{fix nvt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html}
-\item \textbf{fix npt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html}
-\item \textbf{fix langevin} \ \url{http://lammps.sandia.gov/doc/fix_langevin.html}
-\item \textbf{fix} \ \url{http://lammps.sandia.gov/doc/fix.html}
-\item \textbf{group} \ \url{http://lammps.sandia.gov/doc/group.html}
-\item \textbf{compute} \ \url{http://lammps.sandia.gov/doc/compute.html}
-\item \textbf{print} \ \url{http://lammps.sandia.gov/doc/print.html}
-\item \textbf{variable} \ \url{http://lammps.sandia.gov/doc/variable.html}
-\item \textbf{rerun} \ \url{http://lammps.sandia.gov/doc/rerun.html}
-\item \textbf{fix shake} \ \url{http://lammps.sandia.gov/doc/fix_shake.html}
-\item \textbf{fix rigid} \ \url{http://lammps.sandia.gov/doc/fix_rigid.html}
-\end{list}
-In addition, all users should be familiar with the following commands:
-(These appear in the ``In Init'' section of most LT files.)
-\begin{list}{}
-\item \textbf{atom\_style} \ \url{http://lammps.sandia.gov/doc/atom_style.html}
-\item \textbf{pair\_style} \ \url{http://lammps.sandia.gov/doc/pair_style.html}
-\item \textbf{bond\_style} \ \url{http://lammps.sandia.gov/doc/bond_style.html}
-\item \textbf{angle\_style} \ \url{http://lammps.sandia.gov/doc/angle_style.html}
-\end{list}
-
-
-%\subsubsection{An overview of popular LAMMPS run settings}
-%  %Alternately you can 
-%  %import or include this LT file 
-%  %inside another LT file which has these run commands already.
-%  % containing the needed run settings.
-%  % to the end of this input script file,
-%  %OR include this file in a different input script file which has them.
-%\begin{verbatim}
-%#  -- declare time step for numerical integration --
-%timestep 1.0
-%\end{verbatim}
-%The Nose-Hoover thermostat \& barostat are popular for dense systems 
-%(typically liquids, solids, or liquid/solute mixtures).  Choose between:
-%\begin{verbatim}
-%#  -- run at constant temperature and pressure (Nose Hoover) --
-%fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
-%\end{verbatim}
-%and
-%\begin{verbatim}
-%#  -- ALTERNATELY run at constant temperature and volume (Nose Hoover) --
-%fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-%\end{verbatim}
-%The user must also specify what kind of data they want to save, and how
-%frequently they want to save it.  Here are some simple examples:
-%\begin{verbatim}
-%thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
-%thermo       500 # time interval for printing out "thermo" data
-%dump         1 all custom 2000 traj.lammpstrj id mol type x y z ix iy iz
-%\end{verbatim}
-%Finally, you must specify the simulation duration.
-%\begin{verbatim}
-%run 200000
-%\end{verbatim}
-%  %A detailed description of these steps are not covered in this manual.
-%If the starting geometry of your system is unfavorable (high energy) 
-%then numerical explosions may result (causing the infamous 
-%``Bond/Angle/Dihedral atoms missing on proc'' errors).
-%To avoid this, you may want to insert a ``minimize'' command 
-%into your input script before the run command.
-%\begin{verbatim}
-%#  -- minimize --
-%minimize 1.0e-5 1.0e-7 1000 10000
-%# (Note: Some fixes, for example "shake", interfere with the minimize command.
-%#        You can use the "unfix" command to disable them before minimization.)
-%\end{verbatim}
-%After these modifications, LAMMPS can then be run using: 
-%\begin{verbatim}
-%lmp_linux -i system.in
-%\end{verbatim}
-%(Here we are assuming ``lmp\_linux'' is the name of your LAMMPS executable.)
-%A detailed explanation of these commands 
-%can be found in the LAMMPS Users Manual.
-%  %\textit{(Simple examples of LAMMPS script commands may be found in 
-%  %comments that appear at the end of ``system.in'' 
-%  %files created by moltemplate.sh.)}
-%  %(More detailed explanation of these commands 
-%  %can be found in the LAMMPS Users Manual.)
-%
-%Several examples of complete input scripts exist in the 
-%``examples'' section of the moltemplate web site at moltemplate.org.
-%
-%\subsubsection{Recommendations for dilute coarse-grained systems}
-%\label{sec:runcg}
-%The Nose-Hoover thermostats are a poor choice for 
-%dilute systems with a relatively small number of atoms 
-%(such as coarse-grained molecules in implicit solvent).
-%   %Note: Special care is required for \textit{coarse-grained} systems.
-%(The Berendsen thermostat is also not recommended.)
-%The Langevin thermostat is available in LAMMPS, 
-%however it (currently as of 2012-5) requires 
-%two ``fix'' commands, as shown below:
-%\begin{verbatim}
-%#  -- run at constant volume using Langevin dynamics. --
-%fix fxlan all langevin 300.0 300.0 5000 48279
-%fix fxnve all nve    # (needed by langevin)
-%\end{verbatim}
-%You may need to adjust the damping parameter (the 3rd numerical argument) 
-%to achieve efficient and physically reasonable dynamics 
-%\cite{Klimov+ThirumalaiPRL1997}.
-
-
-
-  %More detailed instructions for running ``moltemplate.sh'' are provided
-  %in appendix \ref{sec:ttree_man_page}.
-
-  %%%%%%% This comment is interesting (?), but no longer relevant: %%%%%%
-  %SPCE {
-  %# Note: This extra bracketed text augments (not overwrites) 
-  %#       the contents of "SPCE {}" defined in "spce_simple.lt".
-  %# Note: Here "@atom:O" and "@atom:H" refer to variables which were
-  %#       originally defined in "spce_simple.lt".  These variables will be
-  %#       numbered consistently as if they belong to the same file
-  %}
-  %%%%%%%%%%%%%%%%%%%%% --Please Ignore -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%Later on when we build the final LAMMPS input and data files,
-%data from the different files (``Data Atoms'', ``Data Bonds'',
-%``In Init'', ``In Settings'', etc...) 
-%must be pasted together in the correct order according to LAMMPS conventions.
-%This is a simple task that can be performed by the ``moltemplate'' script
-%(included with ttree), 
-%or manually by the user, depending on their familiarity with LAMMPS.
-%LAMMPS has a complex and diverse syntax because 
-%it supports a wide variety of force-field types. 
-%The commands above are \textit{raw} LAMMPS commands,
-%augmented by ttree variables
-%(like ``@atom:O'' and ``\$atom:o''), which are explained below.
-
-
-  %and/or CHARMM27 parameter files.
-  %We hope ttree is flexible enough that it should remain useful in the future,
-  %even if the LAMMPS input syntax changes radically.
-
-  %\subsection{Before ttree}
-  %The ability to load and combine data from multiple different types of 
-  %molecules together is missing from LAMMPS. 
-  %\textit{Normally} LAMMPS users are required to manually assign unique 
-  %id numbers to \textit{every} atom, bonded, 3-body, and 4-body interaction
-  %in the entire simulation.  
-  %Each molecule is assigned a unique id number as well.
-  %For a system with 6000 water molecules, a user would be required to 
-  %specify 18000 atom ids, 12000 bond ids, 6000 3-body angle ids
-  %and 6000 molecule ids.  
-  %(This should not be done by hand.)
-
-
-\subsection{Visualizing Trajectories}
-\label{sec:vmd_trajectory}
-After you have run a simulation in LAMMPS, there are several programs which
-can visualize the system.
-If you have saved your trajectory in LAMMPS ``dump'' format,
-later you can view it in VMD \cite{VMD}.
-For the purpose of viewing trajectories in LAMMPS, 
-I recommend using the following style of ``dump'' commands in the LAMMPS 
-input-script that you use when you run LAMMPS:
-\begin{verbatim}
-dump 1 all custom 1000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-\end{verbatim}
-(The ``all'' and ``1000'', refer to the atom selection and save interval, which may differ depending on the kind of simulation you are running.  See \url{http://lammps.sandia.gov/doc/dump.html} for details.)
-
-
-Once you have a dump file, you can view it in VMD using:
-\begin{list}{}
-\item a) Start VMD
-  From the menu in the upper-left, select 
-  \textbf{File}$\rightarrow$\mbox{\textbf{New Molecule}}
-\item b) Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
-\item c) Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory".  
-  Click on \textbf{OK}.
-\item d) Click on the \textbf{Load} button.
-\end{list}
-
-
-Again, to customize molecule appearance,
-display periodic boundary conditions and wrap molecule coordinates,
-see the commands discussed in appendix \ref{sec:vmd_advanced}.
-
-\textit{(Note: VMD may not be able to correctly visualize simulations which do
-not preserve the number of atoms and bonds over time, such as those run using 
-\textbf{fix bond/create}, 
-\textbf{fix bond/break}, or
-\textbf{fix gcmc}.)}
-
-%\textit{(A note on trajectory format:
-%It's a good idea to use an atom\_style which supports molecule-ID numbers 
-%(to make it easy to wrap atom coordinates without breaking molecules in half).
-%I've been using this command in my LAMMPS scripts to create the trajectories:
-%``dump 1 all custom 5000 DUMP\_FILE.lammpstrj id mol type x y z ix iy iz'')}
-
-
-  %Of course, you don't have to save your trajectories in DUMP format, 
-  %(other formats like DCD work fine)  I just mention dump files 
-  %because these are the files I'm familiar with.
-
-\section{Overview}
-  %This paragraph below is an excellent
-  %summary/explanation of what moltemplate.sh does.
-
-\subsection{Basics: The \textit{write()} and \textit{write\_once()} commands}
-\label{sec:write}
-Each LT file typically contains one or more 
-``write'' or ``write\_once'' commands. 
-These commands have the following syntax 
-\begin{verbatim}
-write_once(filename) {text_block}
-\end{verbatim}
-This creates a new file with the desired file name 
-and fills it with the text enclosed in curly brackets \{\}.
-  %(after any necessary variable substitutions have been made). 
-Text blocks usually span multiple lines and contain counter variables 
-(beginning with ``@'' or ``\$'').
-which are replaced with numbers.
-However the ``write()'' command will repeatedly append the 
-same block of text to the file every time the molecule 
-(in which the write command appears) is generated or copied 
-(using the ``new'' command, 
-after incrementing the appropriate counters,
-as explained in \ref{sec:instance_variables}).
- %incrementing any counter 
- %variables beginning with \$). 
-  %When this happens, any counter variables beginning 
-  %with \$ will be incremented.)
-%On the other hand, ``write\_once()'' commands print their text only once.
-%This is useful in certain cases.  For example, there is no need to redundantly 
-%specify the mass of the ``O'' and ``H'' atoms every time you create another copy
-%of the same molecule. This kind of data should be written only once using the 
-%``write\_once(``Data Masses'')'' command.
-   %However, new atoms are generated every time a new copy of a previously 
-   %defined molecule is created.  This kind of data should be written using the
-   %``write(``Data Atoms'')'' command.
-
-
-\subsection{Basics: counter variables}
-\label{sec:variables}
-
-Words following a ``@'' or a ``\$'' character
-are \textit{counter variables}. 
-(These are not to be confused with \textit{LAMMPS variables}
- \url{http://lammps.sandia.gov/doc/variable.html}).
-By default, 
-\textit{all counter variables are substituted with a numeric counter}
-before they are written to a file. 
-  %(or to a section of a LAMMPS DATA file as 
-  %explained in section \ref{sec:write}).
-These counters begin at 1 (by default), and 
-are incremented as the system size and complexity grows (see below).
-
-These words typically contain a colon (:) followed by more text.
-The text preceding this colon is the \textit{category name}. 
-(For example: ``\$atom:'', ``\$bond:'', ``\$angle:'', 
-     ``@atom:'', ``@bond:'', ``@angle:'') 
-Variables belonging to different categories 
-are counted independently. 
-
-Users can override these assignment rules and create custom categories.
-(See appendices \ref{sec:manual_assignment} and \ref{sec:custom_categories}
-for details.)
-
-\subsubsection{Static counters begin with ``@''}
-\label{sec:static_variables}
-
-``@'' variables generally correspond to \textit{types}: 
-such as atom types, bond types, angle types, dihedral types, improper types.
-These are simple variables and they assigned to unique integers in the 
-order they are read from your LT files.
-Each uniquely named variable in each category is assigned to a different 
-integer.  For example, ``@bond:'' type variables are numbered from ``1''
-to the number of \textit{bond types}.
-(Pairs of bonded atoms are assigned a \textit{bond type}. 
-Later, LAMMPS will use this integer to lookup the bond-length and Hooke's-law 
-elastic constant describing the force between these two atoms.)
-
-%These numbers do not change if the number of molecule copies 
-%increases.
-
-\subsubsection{Instance counters begin with ``\$''}
-\label{sec:instance_variables}
-
-On the other hand, ``\$'' variables correspond 
-to unique ID numbers: atom-IDs, bond-IDs,
-angle-IDs, dihedral-IDs, improper-IDs, and molecule-IDs.  These
-variables are created whenever a copy of a molecule is created (using
-the ``new'' command).  
-If you create 1000 copies of a water molecule using a command like 
-\begin{verbatim}
-wat = new SPCE[10][10][10]
-\end{verbatim}
-then moltemplate creates 3000 ``\$atom'' variables with names like
-\begin{verbatim}
-$atom:wat[0][0][0]/o
-$atom:wat[0][0][0]/h1
-$atom:wat[0][0][0]/h2
-$atom:wat[0][0][1]/o
-$atom:wat[0][0][1]/h1
-$atom:wat[0][0][1]/h2
-\end{verbatim}
-$\quad \vdots $
-\begin{verbatim}
-$atom:wat[9][9][9]/o
-$atom:wat[9][9][9]/h1
-$atom:wat[9][9][9]/h2
-\end{verbatim}
-
-\subsubsection{Variable names: short-names \textit{vs.} full-names}
-\label{sec:full_names}
-
-In the example above, the \$ variables have full-names like
-``\$atom:wat[8][3][7]/h1'', not ``\$atom:h1''.  However inside the
-definition of the water molecule, you don't specify the full name.
-You can refer to this atom as ``\$atom:h1''.
-Likewise, the full-name for the @atom variables is actually
-``@atom:SPCE/H'', not ``@atom:H''.  However inside the definition of the water
-molecule, you typically use the shorthand notation ``@atom:H''.
-
-\subsubsection{Numeric substitution}
-Before being written to a file, every variable (either \$ or @) 
-with a unique \textit{full-name} will be assigned to a unique integer, 
-starting at 1 by default.
-  %(You can override this choice if you want to using the "-a" flag.)
-
-The various \$atom variables in the water example will be substituted 
-with integers from 1 to 3000 (assuming no other molecules are present).
-But the ``@atom:O'' and ``@atom:H'' variables
-(which are shorthand for ``@atom:SPCE/O'' and ``@atom:SPCE/H'')
-will be assigned to to ``1'' and ``2''
-(again, assuming no other molecule types are present).
-
-So, in summary, @ variables increase with the \textit{complexity} 
-of your system
-(IE the number of molecule types or force-field parameters), 
-but \$ variables increase with the \textit{size} of your system.
-
-\subsubsection{Variable scope}
-\label{sec:variable_scope}
-This effectively means that all variables are specific to
-local molecules they were defined in.
-In other words, an atom type named ``@atom:H'' inside 
-the ``SPCE'' molecule, will be assigned to a different number
-than an atom named ``@atom:H'' in an ``Arginine'' molecule.
-This is because the two variables will have different \textit{full} names
-(``@atom:SPCE/H'', and ``@atom:Arginine/H'').
-
-
-
-
-
-
-
-\subsubsection*{Sharing atom types or other variables between molecules}
-There are several ways to share atom types between two molecules.
-The \textit{recommended way} is to define them in a separate
-file and refer to them when needed.
-This approach is demonstrated in section \ref{sec:2bead}.
-
-\textit{(Alternately, you can define them outside the current molecule definition,
-and use file-system-path-like syntax 
-(``../'', or ``../../'' or ``/'')
-to access atoms (or molecules) outside of the current molecule.
-   %(or nested within the definition of another molecule).
-For example, two different molecule types can share the same type of
-hydrogen atom by referring to it using this syntax: ``@atom:../H''.
-  %(Two molecules could share the same atom-id in a similar way, 
-  % using ``\$atom:../h1''.  This is not recommended)
-For details, see
-section \ref{sec:paths}.
-and appendix \ref{sec:adv_variable_syntax}.)
-  %To be on the safe side, if you want to define a single 
-  %hydrogen atom type named ``H'' globally, for example, 
-  %then you would refer to this atom everywhere using ``@atom:/H''.
-  %(A more portable alternative would be to use the ``@atom:.../H'' 
-  % syntax explained in appendix \ref{sec:adv_variable_syntax}.
-  % This is similar to ``@atom:/H'',
-  % however using the ellipsis syntax ``@atom:.../H'' allows you to 
-  % share your molecule definitions (ET files) with others 
-  % who may have a different notion of what the ``H'' atom is.)
-}
-
-
-
-
-
-\subsection{Troubleshooting using the \textit{output\_ttree} directory}
-\label{sec:output_ttree}
-Users can see what numbers were assigned to each variable 
-by inspecting the contents of the ``output\_ttree'' subdirectory
-created by moltemplate. 
-Unfortunately, it not unusual for LAMMPS to crash the first time you 
-attempt to run it on a DATA file created by moltemplate.  This often occurs 
-if you failed to spell atom types and other variables consistently.
-The LAMMPS error message (located at the end of the ``log.lammps''
-file created by LAMMPS) will help you determine what type of mistake you made.
-(For example, what type of variable was misspelled or placed in the wrong place?)
-
-
-To help you, the ``output\_ttree'' directory contains a file named 
-``ttree\_assignments.txt''. 
-This is a simple 2-column text file containing a list of \textit{all} 
-of the variables you have created in one column, and the numbers they
-were assigned to in the second column.
-(There is also a comment on each line beginning with a ``\#'' character which
-indicates the file and line number where this variable is first used.)
-
-The ``output\_ttree'' directory also contains all of the files that you created.
-The versions with a ``.template'' extension contain text
-interspersed with \textit{full} variable names (before numeric substitution).
-(A spelling mistake, like using ``\$atom:h'' when you meant to say ``\$atom:h1''
-or ``@atom:H'' will show up in these files if you inspect them carefully.)
-This can help you identify where the mistake occurred
-in your LT files.
-
-Once a molecular system is debugged and working, users 
-can ignore or discard the contents of this directory.
-
-
-\subsection{``Data'' and ``In''}
-\label{sec:DataIn}
-Again, LAMMPS requires an \textit{input script} and a \textit{data file} 
-to run.    
-\textit{Moltemplate's job is to generate these files.}
-\textit{Input scripts} typically contain
-force-field styles, parameters and run settings
-  %Moltemplate users control what goes in the input script
-  %by writing to files with names beginning with \mbox{``In ''}.
-\textit{Data files} typically contain atom 
-coordinates and bonded topology data.
-  %Moltemplate users control what goes in the data file
-  %by writing to files with names beginning with \mbox{``Data ''}.
-
-If you are familiar with LAMMPS, 
-you may have noticed the file names above
-(in the example from section \ref{sec:spce_example})
-sound suspiciously like sections from LAMMPS data files or input scripts, 
-such as ``Data Boundary'', ``Data Atoms'', ``Data Bonds'', ``Data Masses'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``In Init'', ``In Settings'').
-All files whose names begin with ``In '' or ``Data '' are special.
-For the user's convenience, 
-the moltemplate.sh script copies the contents 
-of these files into the corresponding section 
-(``Atoms'', ``Bonds'', ``Angles'', etc.)
-of the 
-DATA file or INPUT scripts generated by moltemplate 
-(``system.data'', ``system.in.settings'', etc).
-(Then the original files are moved to the ``output\_ttree/'' directory, 
- in an effort to clean things up and hide them from view.)
-Users can create their own custom sections to a LAMMPS data file.
-(See section \ref{sec:custom_data}.
-   %(Note: It is unwise to explicitly add blank lines to a data file section.
-   %because LAMMPS may interpret them as section breaks. 
-   %Moltemplate will add the section headers 
-   %and blank lines needed to keep LAMMPS happy.)
-
-More generally, the ``write()'' and ``write\_once()'' commands can be used to
-create any other files you may need to run your simulations,
-which refer to the same \textit{@atom} and \textit{@bond} types.
-   %Files whose names do not begin with ``In '' or ``Data '' can have any format
-   %(and are not moved or cleaned up).
-   %(These files are not removed or hidden later.) 
-(See section \ref{sec:aux_files} 
-  % and \ref{sec:output_ttree} for examples
-for an example.)
-
-
-\subsection{\textit{(Advanced)} 
-               Using moltemplate to generate auxiliary files}
-\label{sec:aux_files}
-The following excerpt from an LT file 
-creates a file named ``system.in.sw''. 
-(It contains parameters for the ``sw'' pair style.
- This exotic many-body pair style requires a large number
- of parameters, which are read from a separate file.)
-This ``system.in.sw'' file file will be read later when you run the simulation.
-(The pair\_coeff command below tells LAMPS to read that file.)
-\begin{verbatim}
-write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.33333 7.04956 0.602224 4 0 0
-}
-write_once("In Settings") {
-  pair_coeff * * sw system.in.sw mW NULL NULL NULL
-}
-\end{verbatim}
-As new force-field styles and/or fixes are added to LAMMPS, 
-the files they depend on can be embedded in an LT file in this way. 
-
-
-\subsection{\textit{(Advanced)} Making custom DATA sections}
-\label{sec:custom_data}
-Suppose that in the future, the format of the LAMMPS DATA file changes
-so that it now becomes necessary to supply a new section named ``Foo Fee Fum'',
-for example.  You could do that using this command:
-\begin{verbatim}
-write_once("Data Foo Fee Fum") {
-  File contents goes here. (These files can contain
-  atom counters and/or other counter variables).
-}
-\end{verbatim}
-This way moltemplate copy this text into the ``Foo Fee Fum'' section at
-the end of the DATA file it is constructing.
-This allows users to adapt to future changes in the LAMMPS data file format.
-
-
-
-\subsubsection*{Does ``@atom:H'' conflict with ``\$atom:H''?}
-\label{sec:vardetails}
-No.  It is okay for static(@) and instance(\$) variables to share the same names.
-(Moltemplate considers them distinct variables and they will be assigned independently.)
-
-
-\subsubsection*{Addional Details}
-Variable and molecule names can include unicode characters.
-They can also include some whitespace characters and other special characters
-by using backslashes and curly-brackets, for example:
-``@\{atom: CA \}'' and ``@atom:\textbackslash\ CA\textbackslash\ ''.
-Curly-brackets are useful to clarify when a variable name begins and ends,
-such as in this example: ``@\{atom:C\}*@\{atom:H\}''.
-This prevents the ``*'' character from being appended to the end of the 
-``C'' variable name.
-(Note that using the ``*'' character in any of the \textit{coeff} commands
-within moltemplate is discouraged.  See section \ref{sec:wildcard_bug}.)
-
-\textit{(Unicode is supported.)}
-
-
-\pagebreak
-\section{ Object composition and coordinate generation }
-\label{sec:coordinates}
-
-Objects can be connected together to form larger molecule objects.
-These objects can be used to form still larger objects.
-As an example, we define a small 2-atom molecule named ``Monomer'',
-and use it to construct a short polymer (``Polymer'').
-
-\begin{figure}[htbp]
-\centering
-\textbf{a)}
-\includegraphics[height=3cm]{2bead_monomer.jpg}
-\quad \quad \quad \quad \quad
-\textbf{b)}
-\includegraphics[height=3cm]{2bead_polymer.jpg}
-\newline
-\vspace{10 mm}
-\newline
-\textbf{c)}
-\includegraphics[width=4cm]{2bead_polymers_nopbc_t=0_LR.jpg}
-\textbf{d)}
-\includegraphics[width=4cm]{2bead_polymers_t=100ps_LR.jpg}
-\caption{
-\label{fig:2bead_polymer}
-\textbf{a)-b)}
-\textit{Building a complex system from small pieces:}
-Construction of a polymer (\textbf{b}) 
-out of smaller (2-atom) subunits (\textbf{a})
-using composition and rigid-body transformations. 
-Bonds connecting different monomer together (blue) 
-must be declared explicitly, 
-but angle and dihedral interactions will be generated automatically.
-See section \ref{sec:2bead} for details.
-\textbf{c)}
-An irregular lattice of short polymers.
-(See section \ref{sec:multidimensional_arrays}.)
-\textbf{d)}
-The same system after 100000 time steps using Langevin dynamics.
-  %the Langevin dynamics settings from section \ref{sec:runcg}.
-(The VMD console commands used for visualization were:
-``topo readlammpsdata system.data full'',
-``animate write psf system.psf'',
-``pbc wrap -compound res -all'', and 
-``pbc box''.
-See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced}
-for details.}
-\end{figure}
-
-
-
-\pagebreak
-
-\subsection{Building a large molecule from smaller pieces}
-\label{sec:2bead}
-Consider the following simple 2-atom dumbell-shaped molelule (``Monomer'')
-\begin{verbatim}
-# -- file "monomer.lt" --
-
-import "forcefield.lt"   # contains force-field parameters
-
-Monomer inherits ForceField {
-
-  write("Data Atoms") {
-    # atomId molId   atomType   charge   x      y        z      
-    $atom:ca $mol:... @atom:CA   0.0   0.000  1.0000   0.0000000
-    $atom:r  $mol:... @atom:R    0.0   0.000  4.4000   0.0000000
-  }
-  write("Data Bonds") {
-    # bond-id   bond-type        atom-id1  atom-id2
-    $bond:cr    @bond:Sidechain  $atom:ca  $atom:r
-  }
-}
-\end{verbatim}
-
-
-Soon will use it to construct a polymer (``Polymer'')
-\textit{Note: The ellipsis notation used here ``\$mol:...''.
-warns moltemplate that the ``Monomer'' molecule may be part of a larger
-molecule.
-(This is explained in more detail in section \ref{sec:ellipsis_mol}.)
-(Note: The meaning of ``inherits ForceField''
-       will be explained below in section \ref{sec:nbody_by_type_intro})
-}
-       
-In this example we will define two kinds of molecule objects:
-``Monomer'', and ``Polymer'' (\textit{defined later}).
-
-\subsubsection*{Building a simple polymer}
-We construct a short polymer by making 7 copies of ``Monomer'',
-rotating and moving each copy:
-\label{sec:2beadPolymer}
-\begin{verbatim}
-# -- file "polymer.lt" --
-
-import "monomer.lt"  #(defines "Monomer" and "ForceField")
-
-Polymer inherits ForceField {
-
-  # The next line is optional:
-  create_var {$mol}  #(force all monomers to share the same molecule-ID)
-
-  # Now create some monomers
-
-  mon1 = new Monomer     #(no need to move the first monomer)
-  mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0)
-  mon3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0)
-  mon4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0)
-  mon5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0)
-  mon6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0)
-  mon7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0)
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:backbone1  @bond:Backbone  $atom:mon1/ca  $atom:mon2/ca
-    $bond:backbone2  @bond:Backbone  $atom:mon2/ca  $atom:mon3/ca
-    $bond:backbone3  @bond:Backbone  $atom:mon3/ca  $atom:mon4/ca
-    $bond:backbone4  @bond:Backbone  $atom:mon4/ca  $atom:mon5/ca
-    $bond:backbone5  @bond:Backbone  $atom:mon5/ca  $atom:mon6/ca
-    $bond:backbone6  @bond:Backbone  $atom:mon6/ca  $atom:mon7/ca
-  }
-}
-\end{verbatim}
-The position and orientation of each copy of ``Monomer'' 
-is specified after the ``new'' statement. 
-Each ``new'' statement is typically followed by a chain of 
-move/rotate/scale functions separated by dots, evaluated left-to-right
-(optionally followed by square brackets and then more dots). 
-For example, ``mon2'' is a copy of ``Monomer'' which is first rotated 
-180 degrees around the X axis (denoted by ``1,0,0''), 
-and \textbf{then} moved in the (3.2,0,0) direction.
-(The last three arguments to the ``rot()'' command 
- denote the axis of rotation, which does not have to be normalized.)
-(A list of available coordinate transformations 
-is provided in section \ref{sec:xforms_table}.)
-
-\textit{(Note: Although we did not do this here, 
-it is sometimes convenient to represent polymers as 1-dimensional arrays. 
-See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)}
-
-To bond atoms in different molecules or molecular subunits together, we used 
-the write(``Data Bonds'') command to append additional bonds to the system.
-
-%\subsubsection{Sharing atom, bond and angle types}
-%Normally you must separately define the parameters for all of the atoms types,
-%and bond types, angle types etc... in every type of molecule.
-%However different kinds of monomers in a heteropolymer typically will 
-%share some common backbone atom types and other properties.
-%You must be careful to indicate which atom and bond types are shared between
-%different monomers by referring them using a ``../'' prefix.
-%(See sections \ref{sec:variable_scope}, 
-%\ref{sec:paths}, and 
-%\ref{sec:butane} for details and examples.)
-%\textit{Note: There is a heteropolymer example in the the 
-%``2bead\_heteropolymer/'' directory in the online examples.
-%This example demonstrates how to share backbone atoms, bonds, and angles. 
-%You can also define specific angle or dihedral interactions which are
-%specific to the atom types in different monomers.}
-
-
-\subsection{Bonded interactions \textit{by type}}
-\label{sec:nbody_by_type_intro}
-
-In this example we did \textit{not} provide a list of all 3-body
-and 4-body angle forces between bonded atoms in the polymer.
-Moltemplate allows you to manually list all of these interactions
-(using the ``write\_once("Data Angles")'' command
-from section \ref{sec:spce_example},
-\textit{or} 
-the ``write\_once("Data Dihedrals")'', 
-or ``write\_once("Data Impropers")'' commands).
-However there are usually many of them.
-For this reason, it is often more convenient to provide
-moltemplate with instructions to help it automatically figure out 
-which atoms participate in 3-body and 4-body angle interactions,
-and what force field parameters to assign to them.
-We will do that below using the following commands:
-``write\_once("Data Angles By Type")'',
-``write\_once("Data Dihedrals By Type")'', and
-``write\_once("Data Impropers By Type")''
-
-  %Moltemplate can detect consecutively bonded atoms and 
-  %determine the forces between them based on atom type (and bond type).
-
-Furthermoree, since many different kinds molecules often share
-the same rules for creating 3-body and 4-body angle interactions,
-it is convenient to organize all of this information
-together into one place (eg an object named ``ForceField'').
-A ``ForceField'' object will typically include many
-``write\_once("Data Angles By Type")''
-commands, as well as force field parameters and related atom type properties.
-We also typically store that information in a separate file
-(eg ``forcefield.lt'', ``oplsaa.lt'', ``gaff2.lt'', ``compass.lt'', etc...).
-
-\begin{verbatim}
-# -- file "forcefield.lt" --
-
-ForceField {
-
-  # There are 2 atom types: "CA" and "R"
-  write_once("Data Masses") {
-    @atom:CA    13.0
-    @atom:R     50.0
-  }
-
-  # Force-field parameters ("coeffs") go in the "In Settings" section:
-
-  write_once("In Settings") {
-    # Pairwise (non-bonded) interactions:
-    #           atomType1 atomType2   epsilon sigma
-    pair_coeff   @atom:CA @atom:CA       0.10 2.0
-    pair_coeff   @atom:R  @atom:R        0.50 3.6
-    # (Interactions between different atoms are determined by mixing rules.)
-  }
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = k*(r-r0)^2
-  #
-  write_once("In Settings") {
-    #             bond-type        k     r0
-    bond_coeff  @bond:Sidechain   15.0   3.4
-    bond_coeff  @bond:Backbone    15.0   3.7
-  }
-
-  # Although the simple "Monomer" object we defined above has only
-  # two atoms, later on, we will create molecules with many bonds.
-  # By convention, in this file we keep track of all of the possible
-  # interactions which could exist between these atoms:
-
-  # Rules for determining 3-body (angle) interactions by atom & bond type:
-  # angle-type     atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:Backbone  @atom:CA  @atom:CA  @atom:CA   @bond:*   @bond:*
-    @angle:Sidechain @atom:CA  @atom:CA  @atom:R    @bond:*   @bond:*
-  }
-
-  # Force-field parameters for 3-body (angle) interactions:
-  #
-  #   Uangle(theta) = k*(theta-theta0)^2
-  #
-  write_once("In Settings") {
-    #             angle-type       k    theta0
-    angle_coeff @angle:Backbone   30.00  114
-    angle_coeff @angle:Sidechain  30.00  132
-  }
-
-  # 4-body interactions in this example are listed by atomType
-  # Rules for determining 4-body (dihedral) interactions by atom & bond type:
-  write_once("Data Dihedrals By Type") {
-    # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3
-    @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA  @bond:* @bond:* @bond:*
-    @dihedral:RCCR @atom:R  @atom:CA @atom:CA @atom:R   @bond:* @bond:* @bond:*
-  }
-
-  # The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is 
-  # dihedral_coeff dihedralType       K  n   d  w(ignored)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:CCCC   -0.5 1 -180 0.0
-    dihedral_coeff @dihedral:RCCR   -1.5 1 -180 0.0
-  }
-
-  write_once("In Init") {
-    # -- Styles used in "ForceField" --
-    # -- (Changing these styles will change the formulas above) --
-    units           real
-    atom_style      full
-    bond_style      harmonic
-    angle_style     harmonic
-    dihedral_style  charmm
-    pair_style      lj/cut 11.0
-  }
-}
-\end{verbatim}
-Any molecule that wants to access this information can use the
-``inherits ForceField'' keyword.
-\textit{(...as we did in the ``monomer.lt'' and ``polymer.lt'' files in theexample above.
- Note: the ``import forcefield'' statement was also necessary because the
- information is located in a separate file: ``forcefield.lt''.}
-%\textit{(Note: You can also generate \textbf{improper} interactions 
-%  %between any 4-atoms bonded together in a T-shaped topology
-%  the same way, using the  ``write\_once("Impropers By Type")'' command.
-%  See appendix \ref{sec:nbody_by_type} for more details.
-\textit{You can customize these ``By Type'' rules further
-  by altering the bond topology search rules and atom type symmetry.
-  See appendix \ref{sec:nbody_by_type_custom} for details.)}
-
-  %\subsubsection*{\textit{(Advanced)} Order matters when sets overlap}
-  %Bonded-interactions are generated in the order they appear in the LT file.
-  %Interactions which are declared later may override the settings of 
-  %interactions which appear earlier, such as in this example:
-  %\begin{verbatim}
-  %  write_once("Data Angles By Type") {
-  %    @angle:Backbone  @atom:C* @atom:C*  @atom:*    @bond:*   @bond:*
-  %    @angle:Sidechain @atom:CA @atom:CA  @atom:R    @bond:*   @bond:*
-  %  }
-  %\end{verbatim}
-  % %Here the first line of this file creates a 3-body angle interaction
-  % %of type ``@angle:Backbone'' between \textit{every} triplet of bonded atoms 
-  % %in the molecule whose first two atom types begin with the letter ``C''.
-  %The second line creates 3body interactions (of type ``@angle:Sidechain'')
-  %specifically between atoms of type ``@atom:CA'', ``@atom:CA'', and 
-  %``@atom:R'', overriding any triplets of this type which appeared earlier.
-
-
-
-%\subsection*{\textit{(Advanced)} Mixing regular and ``By Type'' interactions}
-
-%If an LT file contains both ``Data Angles'' and ``Data Angles By Type'',
-%then the interactions explicitly defined in the ``Angles'' section will 
-%always override the assignments made in ``Data Angles By Type''.
-%The also applies to Dihedrals and Impropers.
-
-  %\begin{verbatim}
-  %write("Data Angles") {
-  %  $angle:1 @angle:CCCgeneral $atom:c1 $atom:c2 $atom:c3
-  %  $angle:2 @angle:CCCgeneral $atom:c1 $atom:c3 $atom:c4
-  %}
-  %\end{verbatim}
-
-
-\section{Arrays, slices, and coordinate transformations}
-\label{sec:arrays}
-Moltemplate supports 1-dimensional, and multi-dimensional arrays.
-These can be used to create straight (or helical) polymers
-sheets, tubes, tori.
-They are also to fill solid 3-dimensional volumes
-with molecules or atoms.
-(See sections \ref{sec:coords_intro} and \ref{sec:multidimensional_arrays}.)
-
-Here we show an easier way to create the short polymer 
-shown in section \ref{sec:2beadPolymer}.
-You can make 7 copies of the \textit{Monomer} molecule this way:
-\begin{verbatim}
-  monomers = new Monomer[7]
-\end{verbatim}
-This creates 7 new \textit{Monomer} molecules (named 
-\mbox{\textit{monomers[0]}}, 
-\mbox{\textit{monomers[1]}}, 
-\mbox{\textit{monomers[2]}}, 
-\mbox{\textit{monomers[3]}}, ... 
-\mbox{\textit{monomers[6]}}).
-Unfortunately, by default, the coordinates of each molecule are identical.
-To prevent the atom coordinates from overlapping, you have several choices:
-
-\subsection{Transformations following brackets [] in a new statement}
-\label{sec:arrays+xform}
-   After every square-bracket [] in a new command,
-you can specify a list of transformations to apply.
-For example, we could have generated atomic coordinates for the 
-the short polymer in section \ref{sec:2beadPolymer}
-using this command:
-\begin{verbatim}
-  monomers = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0)
-\end{verbatim}
-This will create 7 molecules.  
-The coordinates of the first molecule \textit{monomers[0]} are will be unmodified.
-However each successive molecule will have its coordinates cumulatively
-modified by the commands ``rot(180, 1,0,0)'' followed by ``move(3.2,0,0)''.
-\subsubsection*{optional: initial customizations (preceding [] brackets)}
-\label{sec:xform+arrays+xform} 
-You can also make adjustments to the initial coordinates of the molecule
-before it is copied, and before any of the array transformations are applied.
-For example:
-\begin{verbatim}
-  monomers = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0)
-\end{verbatim}
-In this example, the ``scale(1.5)'' transformation is applied once to 
-enlarge every \textit{Monomer} object initially.
-This will happen before any of the rotation and move commands 
-are applied to build the polymer
-(so the 3.2 Angstrom spacings between each monomer will not be effected).
-
-\subsection{Transformations following instantiation}
-\label{sec:xform_after_instance}
-Alternately you apply transformations to a molecule 
-after they have been created (even if they are part of an array).
-\begin{verbatim}
-  monomers = new Monomer [7]
-
-  # Again, the first line creates the molecules named 
-  # "monomers[0]", "monomers[1]", "monomers[2]", ... "monomers[6]".
-  # The following lines move them into position.
-  monomers[1].rot(180.0, 1,0,0).move(3.2,0,0)
-  monomers[2].rot(360.0, 1,0,0).move(6.4,0,0)
-  monomers[3].rot(540.0, 1,0,0).move(9.6,0,0)
-  monomers[4].rot(720.0, 1,0,0).move(12.8,0,0)
-  monomers[5].rot(900.0, 1,0,0).move(16.0,0,0)
-  monomers[6].rot(1080.0, 1,0,0).move(19.2,0,0)
-\end{verbatim}
-
-\subsection{Transformation order (general case)}
-\label{sec:xform_order}
-A typical array of molecules might be instantiated this way:
-\begin{verbatim}
-mols = new Molecule.XFORMS1() [N].XFORMS2()
-mols[*].XFORMS3()
-\end{verbatim}
-The list of transformations denoted by ``XFORMS1'' in this example
-are applied to the molecule first.
-Then the transformations in ``XFORMS2'' are then applied to each
-copy of the molecule multiple times.  
-(For the molecule with index ``$i$'', named ``Molecule[$i$]'',
-XFORMS2 will be applied $i$ times.)
-Finally after all the molecules have been created, the list
-of transformations in XFORMS3 will be applied.
-For example, to create a ring of 10 polymers of radius 30.0, 
-centered at position (0,25,0), use this notation:
-\begin{verbatim}
-polymer_ring = new Polymer.move(0,30,0) [10].rot(36,1,0,0)
-  # After creating it, we can move the entire ring 
-  # (These commands are applied last.)
-polymer_ring[*].move(0,25,0)
-\end{verbatim}
-
-
-\subsection{Random arrays}
-\label{sec:random_arrays}
-
-\begin{figure}[htbp]
-\centering
-\textbf{a)}
-\includegraphics[height=1.2cm]{random_2bead.jpg}
-\hspace{0.2cm}
-\textbf{b)}
-\includegraphics[height=0.75cm]{random_3bead.jpg}
-\hspace{0.2cm}
-\textbf{c)}
-\includegraphics[width=8cm]{random_heteropolymer.jpg}
-%\newline
-%\vspace{10 mm}
-%\newline
-\caption{
-\label{fig:random_heteropolymer}
-A random heteropolymer (\textbf{c}),
-composed of of \textit{Monomer} and \textit{Monomer3} monomer subunits
-(\textbf{a} and \textbf{b}) with (target) probabilities 0.6 and 0.4.
-(However, due to random fluctuations, the actual ratio 
- in this case was 68\% and 32\%.
- To avoid this problem, see section \ref{sec:random_exact}.)
-}
-\end{figure}
-Arrays of random molecules can be generated using the 
-\mbox{\textit{new random() []}} syntax.  For example,
-below we define a random polymer composed of 50 
-\textit{Monomer} and \textit{Monomer3} monomer subunits.
-(See figure \ref{fig:random_heteropolymer}.)
-\begin{verbatim}
-RandPoly50 inherits ForceField {
-  # Make a chain of randomly chosen monomers:
-
-  monomers = new random([Monomer, Monomer3], [0.6, 0.4], 123456)
-                 [50].rot(180,1,0,0).move(2.95, 0, 0)
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:bb1 @bond:Backbone $atom:monomers[0]/ca $atom:monomers[1]/ca
-    $bond:bb2 @bond:Backbone $atom:monomers[1]/ca $atom:monomers[2]/ca
-    $bond:bb3 @bond:Backbone $atom:monomers[2]/ca $atom:monomers[3]/ca
-    $bond:bb4 @bond:Backbone $atom:monomers[3]/ca $atom:monomers[4]/ca
-\end{verbatim}
-$\quad \quad \quad \vdots $
-%           :           :              :                     :
-\begin{verbatim}
-    $bond:bb50 @bond:Backbone $atom:monomers[48]/ca $atom:monomers[49]/ca
-  }
-  #(Note: Both the "Monomer" and "Monomer3" subunits contain atoms
-  #       named "$atom:ca".
-} #RandPoly50
-\end{verbatim}
-It is also possible to fill a 2 or 3-dimensional volume with
-molecules randomly.  This is discussed in section
-\ref{sec:random_advanced}.
-
-%\textit{Note: To specify the exactly number of molecules of each type,
-%you can also use this notation (discussed below).}
-%\begin{verbatim}
-%  monomers = new random([Monomer, Monomer3], [30, 20], 123456)
-%                 [50].rot(180,1,0,0).move(2.95, 0, 0)
-%\end{verbatim}
-
-
-The \mbox{\textit{new random()}} function takes 2 or 3 arguments:
-a list of molecule types 
-(\mbox{\textit{Monomer}} and \mbox{\textit{Monomer3}} in this example),
-and a list of probabilities (\textit{0.6} and \textit{0.4})
-both enclosed in square-brackets [].
-
-\subsubsection{Random arrays with exact molecule type counts}
-\label{sec:random_exact}
-Recall that we requested that 60\% of the molecules be of type
-``Monomer'' and 40\% type ``Monomer3'' (corresponding to 30 and 20, respectively).
-However, the resulting polymer (shown in figure \ref{fig:random_heteropolymer})
-contains 34 ``Monomer'' and 16 ``Monomer3'' monomers (68\% and 34\%, respectively).
-This is because each time a monomer is created, a random number is generated
-to decide which type of monomer will be created.
-There is no guarantee that the total final fraction of monomers will 
-match the target probabilities exactly (60\% and 40\%, respectively).
-To specify the number of molecule types precisely, you can replace 
-the list of probabilities ``[0.6,0.4]''
-with a list of integers ``[30,20]''.
-\begin{verbatim}
-  monomers = new random([Monomer, Monomer3], [30, 20], 123456)
-                 [50].rot(180,1,0,0).move(2.95, 0, 0)
-\end{verbatim}
-This will create exactly 30 ``Monomer'' and 20 ``Monomer3'' monomers.
-(You can do this with multidimensional arrays as well.  
-See section \ref{sec:random_multidim_exact}.)
-%(In both case, the sum of the molecule type counts (30,20) must match the 
-%number of molecules in the array being created.)
-
-
-\subsubsection*{Details regarding the \textit{new random} command:}
-
-\textit{Note:} You can tell moltemplate to customize the bond-types and 
-              angles, depending on the (types of) monomers are connected
-              by each bond.  The ``random\_heteropolymer'' example
-              downloadable at \url{www.moltemplate.org} demonstrates
-              how to do this.
-
-\textit{Note:}
-Although this example, there are only two monomer types
-(``Monomer'' and ``Monomer3''), there is no limit to the number 
-of molecule types which appear in these lists (eg ``[Monomer, Monomer3, 4bead],[0.2,0.3,0.2]'')
-
-\textit{Note:}
-An optional random-seed argument can also be included.
-(For example the \mbox{\textit{``123456''}} shown above.
- If you omit this number, then you will get different 
- results each time you run moltemplate.)
-
-\textit{Note:}
-These lists can also contain vacancies/blanks.
-See section \ref{sec:random_vacancies}.)
-
-\textit{Note:}
-Once a molecule containing random monomers is defined, 
-(\mbox{\textit{``RandPoly50''}} in this example), each copy of that molecule 
-(created using the \textit{new} command) is identical.
-
-\subsubsection*{Optional: Customizing molecule positions 
-                          in a \textit{random()} array}
-You can customize the position of each type of molecule in the array,
-before the array is constructed.
-To do this, you can add additional movement commands after 
-each molecule's type name in the list (eg ``Monomer'' and ``Monomer3''):
-\begin{verbatim}
-  monomers = new random([Monomer.move(0,0.01,0),
-                         Monomer3.move(0,-0.01,0)], 
-                        [30,20],
-                        123456)
-                 [50].rot(180,1,0,0).move(2.95, 0, 0) 
-\end{verbatim}
-The \mbox{\textit{.move(0,0.01,0)}} and \mbox{\textit{.move(0,-0.01,0)}}
-suffixes moves these monomers closer or further away from the
-polymer axis (the x axis in this example).
-This is not restricted to \mbox{\textit{.move()}} commands.
-(You can also use \mbox{\textit{.rot()}}, and \mbox{\textit{.scale()}} 
-commands as well.)
-These moves will be applied (in order from left to right), \textit{before} 
-any of the \mbox{\textit{.move()}} and \mbox{\textit{.rot()}}
-commands appearing later (following ``[50]'') are carried out.
-
-
-
-
-\subsection{[*] and [i-j] slice notation}
-\label{sec:array_wildcards_intro}
-You can move the entire array of molecules using ``[*]'' notation:
-\begin{verbatim}
-  monomers[*].move(0,0,40)
-\end{verbatim}
-(Note that ``monomers.move(0,0,40)'' does not work.
- You must include the ``[*]''.)
-You can also use range limits to move only some of the monomers:
-\begin{verbatim}
-  monomers[2-4].move(0,0,40)
-\end{verbatim}
-This will move only the third, fourth, and fifth monomers.
-If you are more familiar with python's slice notation, you can 
-accomplish the same thing using:
-\begin{verbatim}
-  monomers[2:5].move(0,0,40)
-\end{verbatim}
-(In this case, the second integer (eg ``5'') is interpreted as a 
- strict upper bound.)
-
-(If these customizations
- are not enough for your needs, you can also always load atom 
-coordinates from an external PDB or XYZ file.
-Such files can be generated by PACKMOL, 
-or a variety of advanced graphical molecular modeling programs. 
-For complex systems, this may be the best choice.)
-
-
-
-
-\subsubsection{Building arrays one interval at a time (using slice notation)}
-
-For a more complicated example, you can build polymers using slice notation.
-The example below demonstrates how to build a polymer,
-specifying which part is random, and and which part is not:
-
-\begin{verbatim}
-  monomers[0]    = new Monomer3
-  monomers[1-48] = new random([Monomer, Monomer3], [30, 18], 123456)
-                       [48].rot(180,1,0,0).move(2.95, 0, 0)
-  monomers[49]   = new Monomer3
-  # It's a good idea to move these monomers to keep them from overlapping
-  monomers[0].rotate(180,1,0,0)
-  monomers[1-48].move(2.95,0,0)
-  monomers[49].move(144.55,0,0)    #(note: 144.55=49*2.95)
-\end{verbatim}
-In this example, we insure that monomers[0] and monomers[49] are both
-of type ``Monomer3'' 
-(while keeping the total number of ``Monomer'' and ``Monomer3'' monomers at 
- 30 and 20, respectively).
-
-\textit{(Note: You can replace ``monomers[1-48]'' with
-``monomers[1:49]'', or ``monomers[1*48]'', if you prefer that syntax style.
-You can build multidimensional arrays using slice notation as well, for example
-``molecules[3][10-19][4-6] = new Molecule[10][3]'')}
-
-
-
-\subsection{Multidimensional arrays}
-\label{sec:multidimensional_arrays}
-The same techniques work with multidimensional arrays.
-Coordinate transformations can be applied to each layer
-in a multi-dimensional array.
-For example, to create a cubic lattice of 3x3x3 polymers:
-you would use this syntax:
-\begin{verbatim}
-molecules = new Polymer [3].move(30.0, 0, 0)
-                        [3].move(0, 30.0, 0)
-                        [3].move(0, 0, 30.0)
-\end{verbatim}
-(Similar commands can be used with rotations to generate objects
-with cylindrical, helical, conical, or toroidal symmetry.)
-
-\subsection{Customizing individual rows, columns, or layers}
-Similarly, you can customize the position of individual polymers, 
-or layers or columns using the methods above:
-\begin{verbatim}
-molecules[1][*][*].move(0,20,0)
-molecules[*][1][*].move(0,0,20)
-molecules[*][*][1].move(20,0,0)
-\end{verbatim}
-See figure \ref{fig:2bead_polymer}c)
-\textit{(You can also use slice notation, 
-         eg ``molecules[1][0-2][0-1].move(20,0,0)'')}
-
-You can delete part of an array and replace it with something else
-(eg \textit{``Lipid''})
-using slice notation:
-\begin{verbatim}
-delete molecules[0-1][1][1-2] # (shorthand for delete molecules[0][1][1]
-                              #                delete molecules[0][1][2]
-                              #                delete molecules[1][1][1]
-                              #                delete molecules[1][1][2])
-
-# Now replace the array elements we deleted:
-molecules[0-1][1][1-2] = new Lipid [2].move(30,  0.0, 0.0)
-                                   [2].move(0.0, 0.0, 30.0)
-
-# ...and move them back to the location of the vacancies we created
-molecules[0-1][1][1-2].move(0, 30.0, 30.0)
-\end{verbatim}
-\textit{The word ``Lipid'' in this example is not important.
-        It is the name of some other molecule type.}
-
-
-\subsection{Creating random mixtures using multidimensional arrays}
-\label{sec:random_advanced}
-You can use \mbox{\textit{``new random()''}} to fill space with
-a random mixture of molecules.  The following 2-dimensional example
-creates a lipid bilayer (shown in figure \ref{fig:random_bilayer})
-composed of an equal mixture of 
-DPPC and DLPC lipids. (...Whose definition we omit here.  
-See the online examples for details.)
-\begin{verbatim}
-import "lipids"                                     # define DPPC & DLPC
-lipids = new random([DPPC,DLPC], [0.5,0.5], 123)    # "123"=random_seed
-                    [19].move(7.5,    0,     0)     # lattice spacing 7.5
-                    [22].move(3.75, 6.49519, 0)     # hexagonal lattice
-                     [2].rot(180, 1, 0, 0)          # 2 monolayers
-\end{verbatim}
-\begin{figure}[htbp]
-\centering
-\textbf{a)}
-\includegraphics[width=5cm]{lipid_bilayer_mixture.jpg}
-\hspace{0.5cm}
-\textbf{b)}
-\includegraphics[width=5cm]{lipid_bilayer_vacancies.jpg}
-%\newline
-%\vspace{10 mm}
-%\newline
-\caption{
-\label{fig:random_bilayer}
-A lipid bilayer membrane composed of a random equal mixture of
-two different lipid types in a 1:1 ratio.
-(See section \ref{sec:random_advanced}.)
-In \textbf{b)} one of the molecule types was left blank
-leaving vacancies behind.  
-(See section \ref{sec:random_vacancies}.)
-}
-\end{figure}
-\subsection{Inserting random vacancies}
-\label{sec:random_vacancies}
-The list of molecule types passed to the \mbox{\textit{random()}} function
-may contain blanks.  In the next example, 30\% of the lipids are missing:
-\begin{verbatim}
-lipids = new random([DPPC, ,DLPC], [0.35,0.3,0.35], 123) # 2nd element is blank
-                    [19].move(7.5,    0,     0)
-                    [22].move(3.75, 6.49519, 0)
-                     [2].rot(180, 1, 0, 0)     
-\end{verbatim}
-The results are shown in figure \ref{fig:random_bilayer}b).
-\textit{(Note: When this happens, the array will contain missing elements.
- Any attempt to access the atoms inside these missing molecules will
- generate an error message, 
- however moving or deleting array entries 
- using [*] or [i-j] notation should be safe.)}
-
-\subsubsection{Random multidimensional arrays with exact type counts}
-\label{sec:random_multidim_exact}
-Due to random fluctuations the number of DPPC and DLPC lipids created 
-may not equal exactly 0.35 $\times$ of the number of entries in the array,
-
-Alternately, you can specify the exact number of DPPC and DLPC molecules
-you desire (as opposed to a list of probabilities).
-To do this, replace the list of probabilities with integers:
-\begin{verbatim}
-lipids = new random([DPPC, ,DLPC], [293,250,293], 123)
-                    [19].move(7.5,    0,     0)
-                    [22].move(3.75, 6.49519, 0)
-                     [2].rot(180, 1, 0, 0)     
-\end{verbatim}
-This will generate exactly 293 DPPC and DLPC molecules
-(and 250 \textit{blank} entries, 
-since the second molecule type was unspecified).
-The sum (ie 293+250+293) must equal the number of entries in the 
-array you are creating (ie 19x22x2).
-
-\subsection{Cutting rectangular holes using \textbf{delete}}
-\label{sec:delete_holes}
-The delete command can be used to cut large holes in 
-1, 2, and 3-dimensional objects.
-For example, consider a simple 3-dimensional 12x12x12 cube of molecules.
-(For simplicity, each ``molecule'' in this example contains only one atom.
- These atoms appear as blue spheres in figure \ref{fig:delete_holes}.)
-\begin{verbatim}
-molecules = new OneAtomMolecule [12].move(3.0,0,0)
-                                [12].move(0,3.0,0)
-                                [12].move(0,0,3.0)
-\end{verbatim}
-Then, we cut out some rectangular vacancies:
-  %The first two commands below delete two layers of molecules 
-  %near the top and bottom of the cube.
-  %The last command deletes a rectangular box of molecules near the center.
-\begin{verbatim}
-delete molecules[*][*][2]      
-delete molecules[*][*][8]      
-delete molecules[6-7][0-8][5-6]
-\end{verbatim}
-The result of these operations is shown in figure
-\ref{fig:delete_holes}.
-\textit{(Note: You may move or delete previously deleted array elements
-         more than once, and/or deleting overlapping rectangular regions
-         without error.)}
-
-\begin{figure}[htbp]
-\centering
-\includegraphics[width=4.0cm]{delete_holes1.jpg}
-\caption{
-\label{fig:delete_holes}
-Rectangular holes can be carved out of an array of molecules
-(represented here by blue spheres)
-using the ``delete'' command.  Three delete commands were used to
-remove the two planar regions and the rectangular hole in the center.
-}
-\end{figure}
-
-
-
-
-
-
-\section{Customizing molecule position and topology}
-\label{sec:custom_xform}
-By default, each copy of a molecule created using the \textit{new}
-command is identical.  This need not be the case.
-
-As discussed in section \ref{sec:xform_after_instance},
-individual molecules which were recently created
-can be moved, rotated, and scaled.
-You can also overwrite or delete individual atoms, 
-bonds, and other interactions within a molecule, or their subunits.
-(See sections 
-\ref{sec:delete_atoms_bonds}, 
-\ref{sec:custom_atom}, and \ref{sec:adding_atoms_bonds}.)
-You make any of these modifications to \textit{some} copies 
-of the molecule without effecting other copies.
-Furthermore, if those molecules are compound objects 
-(if they contain individual molecular subunits within them),
-then you can rearrange the positions of their subunits as well.
-And all of this can be done from anywhere else in the LT file.
-  %\textit{(The notation in section \ref{sec:paths} explains
-  %         how to navigate the object hierarchy.)}
-
-For example, suppose we used the ``Polymer'' molecule we defined above
-to create a larger, more complicated ``MolecularComplex'' molecule.
-\begin{verbatim}
-MolecularComplex {
-  polymers[0] = new Polymer
-  polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0)
-}
-mol_complex = new MolecularComplex
-\end{verbatim}
-The \textit{MolecularComplex} molecule is shown in figure \ref{fig:mol_complex}a). 
-\textit{Optional: If you want all the atoms in a ``MolecularComplex'' to share the same molecule-ID,
-then define ``MolecularComplex'' this way:}
-\begin{verbatim}
-MolecularComplex inherits ForceField {
-  create_var { $mol }
-  polymers[0] = new Polymer
-  polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0)
-}
-\end{verbatim}
-\textit{For this to work, you must also delete the 
- \mbox{\textit{``create\_var \{\$mol:.\}''}} line from
- the definition of the Polymer molecule. See section \ref{sec:2bead}.}
-
-
-We can subsquently customize the position of the 3rd monomer (``monomers[2]'')
-of the second polymer (``polymers[1]''), this way:
-\begin{verbatim}
-mol_complex/polymers[1]/monomers[2].move(0,0.2,0.6)
-\end{verbatim}
-
-This does not effect the position of
-\textit{monomers[2]} in \textit{polymers[0]}.
-(or in any other \textit{``Polymer''} or
-\textit{``MolecularComplex''} molecule.)
-If you want to do the same thing for both polymers,
-you could use a wildcard character ``*''
-\begin{verbatim}
-mol_complex/polymers[*]/res[2].move(0,0.2,0.6)
-\end{verbatim}
-If you want to move both polymers, you can use:
-\begin{verbatim}
-mol_complex/polymers[*].move(0,0.2,0.6)
-\end{verbatim}
-you could use a wildcard character ``*''
-(You can also use ranged (slice) notation, such as ``polymers[0-1]'',
- as an alternative to ``polymers[*]''. 
-See section \ref{sec:array_wildcards_intro}.
-
-To make changes that apply to every subsequently created \textit{``Polymer''}
-or \textit{``MolecularComplex''} molecule,
-see section \ref{sec:molecule_customization}.)
-
-
-\subsection{Customizing individual atom locations}
-\label{sec:custom_atom}
-The ``move'' or ``rot'' commands can not be used to control the positions
-of \textit{individual atoms}.
-Instead simply overwrite their coordinates this way:
-%$atom:mol_complex/polymers[0]/res[2]/CA $mol:mol_complex/polymers[1] @atom:R 0 6.4 8.0 0
-\begin{verbatim}
-write("Data Atoms") {
-  $atom:mol_complex/polymers[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6
-}
-\end{verbatim}
-
-\subsection{Adding bonds and angles to individual molecules}
-\label{sec:adding_atoms_bonds}
-Adding additional bonds within a molecule can be accomplished
-by writing additional lines of text to the ``Data Bonds'' section.
-(This is what we did when we added bonds between monomers to create a polymer
- in section \ref{sec:2beadPolymer}.)
-Again, bonds and atom names must be referred to by their \textit{full} names.
-Bonds and bonded interactions can be deleted using the ``delete'' command.
-(See section \ref{sec:delete}.)
-
-
-\subsection{The \textbf{delete} command}
-\label{sec:delete}
-
-\subsubsection{Deleting molecules or molecular subunits}
-Molecules can be further customized by deleting 
-individual atoms, bonds, bonded-interactions, and entire subunits.
-We can \textbf{delete} the 3rd monomer of the second polymer, 
-use the ``delete'' command:
-\begin{verbatim}
-delete mol_complex/polymers[1]/res[2]
-\end{verbatim}
-
-\subsubsection{Deleting atoms, bonds, angles, dihedrals, and impropers}
-\label{sec:delete_atoms_bonds}
-Individual atoms or bonds can be deleted in a similar way:
-\begin{verbatim}
-delete mol_complex/polymers[1]/res[3]/ca   #<-- deletes the "ca" atom
-delete mol_complex/polymers[1]/res[4]/cr   #<-- deletes the "cr" bond
-\end{verbatim}
-Whenever an atom or a molecule is deleted, the bonds, angles, dihedrals, 
-and improper interactions involving those atoms are deleted as well.
-\textit{Note: You must omit the ``\$'' character when deleting atoms,
-bonds, or angles, as we did in the two lines above).}
-
-
-  %\textit{(In fact, any lines of text in any ``write()'' statement 
-  %containing references to deleted atoms are omitted.
-
-When a bond is deleted, any angular, dihedral, or improper 
-interactions which were \textit{automatically} 
-generated by moltemplate are removed as well.
-(However other bonded interactions explicitly listed by the user in their
-``Data Angles'', ``Data Dihedrals'', or ``Data Impropers'' sections
-are not removed.  These need to be deleted manually.)
-
-Multiple molecules can moved or deleted in a single command.  For example,
-the following command deletes the third, fourth, and fifth monomers from 
-both polymers[0] and polymers[1]:
-\begin{verbatim}
-delete mol_complex/polymers[*]/res[2-4]
-\end{verbatim}
-See section \ref{sec:array_wildcards_intro} for an
-explanation of ranged (``[2-4]'') array notation, 
-and wildcard characters (``*'').
-
-\textit{Minor bug notice: 
-Deleting atoms or molecules may cause 
-inaccuracies in the \$atoms, \$bonds, \$angles, \$dihedrals, and \$impropers
-sections of the ``ttree\_assignments.txt'' file.
-(If this is a problem, please email me. -Andrew 2014-12-09.)
-Fortunately, this should not harm the resulting LAMMPS data files or input
-scripts generated by moltemplate.  They should still work with LAMMPS.}
-
-\textit{WARNING: The \textbf{delete} feature is experimental.
-There have been a few bugs in the \textbf{delete} command, but by 2014-12-09
-these should be fixed.  Please report any problems you find.
-As always, be sure to visualize your structures 
-to make sure they look reasonable.
-(...by running moltemplate.sh using the 
- ``-vmd'' command line option, for example.
- See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.)}
-%\textit{\textbf{BUG Warning:}
-%As of 2014-4-02, delete does not always work 
-%when the deleted molecule is both bonded to other molecules,
-%and when it contains sub-molecules of it's own.
-%The temporary work-around is simply to avoid connecting bonds to any molecule
-%which you plan to delete later.  I plan to fix this bug eventually.
-%}
-
-
-
-  %\subsubsection*{The context() modifier.}
-  %\textit{THIS FEATURE DOES NOT WORK YET AS OF 2012-5}
-  %By default, this transformations is applied relative
-  %to the coordinate system in which the command was given.
-  %In other words, this command will move the third 
-  %monomer of polymers[1] in the +Y direction 
-  %regardless of the direction that the molecule ``res[2]'' is facing.
-  %Alternately, if we want to apply this transformation 
-  %in polymers[1]'s local coordinate system, 
-  %we would use the context(polymers[1]) command:
-  %\begin{verbatim}
-  %mol_complex/polymers[1]/res[2].context(polymers[1]).move(0,1,0)
-  %\end{verbatim}
-
-
-%\subsubsection*{Examples using center-of-mass coordinate transformations}
-%\textit{WARNING: experimental feature 2012-3-31}
-%
-%You can also center a molecule around it's center-of-mass using ``movecm()'',
-%rotate it, and then move it this way:
-%\begin{verbatim}
-%re6s = new Monomer.movecm(0,0,0).rot(180.0, 1,0,0).move(14.2, 0, 0)
-%\end{verbatim}
-%By default all rotations are about the origin, not the center-of-mass.
-%You can also rotate a molecule around it's center-of-mass using ``rotcm()''
-%(without centering it first), and them move the molecule this way:
-%\begin{verbatim}
-%res6 = new Monomer.rotcm(180.0, 1,0,0).move(14.2, 0, 0)
-%\end{verbatim}
-
-
-\subsection{Customizing molecule \textit{types}}
-\label{sec:molecule_customization}
-You can create modified versions of existing molecule \textit{types}, 
-without having to redefine the entire molecule. For example:
-\begin{verbatim}
-MolecularComplex0 = MolecularComplex.move(-9.6,-6.2, 0).scale(0.3125)
-\end{verbatim}
-or equivalently:
-\begin{verbatim}
-MolecularComplex0 = MolecularComplex
-MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125)
-\end{verbatim}
-This creates a new type of molecule named ``MolecularComplex0'' whose 
-coordinates have been centered and rescaled.
-(Note that the ``scale()'' command only effects the atomic coordinates.
-(You will have to override earlier force field settings,
-such as atomic radii and bond-lengths in order for this to work properly.)
-If we want to make additional customizations
-(such as adding atoms, bonds, or molecular subunits), we could use this syntax:
-\begin{verbatim}
-MolecularComplex0 = MolecularComplex
-
-# Add some new atoms connecting the two polymers in the mol_complex
-
-MolecularComplex0 inherits ForceField {
-  write("Data Atoms") {
-    $atom:t1 $mol:. @atom:CA   0.0   23.0   0.0     0.0
-    $atom:t2 $mol:. @atom:CA   0.0   24.7   4.0     0.0
-    $atom:t3 $mol:. @atom:CA   0.0   24.7   8.4     0.0
-    $atom:t4 $mol:. @atom:CA   0.0   23.0   12.4    0.0
-  }
-  write("Data Bonds") {
-    $bond:b1 @bond:Backbone $atom:polymers[0]/res7/CA $atom:t1
-    $bond:b2 @bond:Backbone $atom:t1 $atom:t2
-    $bond:b3 @bond:Backbone $atom:t2 $atom:t3
-    $bond:b4 @bond:Backbone $atom:t3 $atom:t4
-    $bond:b5 @bond:Backbone $atom:t4 $atom:polymers[1]/res7/ca
-  }
-}
-
-# Center and rescale the atoms in all "MolecularComplex0"
-MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125)
-\end{verbatim}
-The result of these modifications is shown in figure \ref{fig:mol_complex}b).
-\begin{figure}[htbp]
-\centering
-\textbf{a)}
-\includegraphics[height=3cm]{mol_complex_LR.jpg}
-\hspace{1cm}
-\textbf{b)}
-\includegraphics[height=3cm]{mol_complex+mol_complex0_transparent_LR.jpg}
-%\newline
-%\vspace{10 mm}
-%\newline
-\caption{
-\label{fig:mol_complex}
-\textbf{a)}
-The ``MolecularComplex'' molecule.  This is a contrived example consisting of
-two ``Polymers''.  See section \ref{sec:2beadPolymer}
-\textbf{b)}
-A customized version of the ``MolecularComplex'' molecule.  
-(The original ``MolecularComplex'' is shown faded in the background for comparison.)
-}
-\end{figure}
-
-  %\textit{Note1: Coordinate transformations applied to entire
-  %molecule types are an experimental feature as of 2013-4-07.)
-  %SINCE THEN THIS FEATURE HAS BEEN TESTED.  IT SEEMS TO WORK.
-  
-
-\textit{Note: These coordinate transformations will be 
-applied \textbf{after} the molecule is constructed.
-(If you add atoms to the molecule, these will be added before
-the coordinate transformations are applied,
-even if you issue the command later.)
-Consequently, to make things clear, 
-I recommend placing the coordinate transforms applied to 
-an entire molecule type \textbf{after} all of its internal details 
-(bonds, atoms, subunits) have been declared, as we did here.}
-
-\subsubsection*{\textit{(Advanced)} Inheritance}
-\label{sec:inheritance_intro}
-The \textit{MolecularComplex0} molecule is a type of \textit{MolecularComplex} molecule.
-For those who are familiar with programming, 
-relationships like this are analogous to the relationship 
-between parent and child objects in an object-oriented programming language.
-  %What we have done is equivalent to saying that
-  %\textit{MolecularComplex0} inherits from \textit{MolecularComplex}.
-More general kinds of inheritance are supported by moltemplate
-and are discussed in section \ref{sec:inheritance}.
-
-\subsubsection*{\textit{(Advanced)} Multiple Inheritance}
-If we wanted, we could have created a new molecule type 
-(like \textit{``MolecularComplex0''}) 
-which includes atom types and features from 
-\textit{multiple} different types of molecules.
-Section \ref{sec:inheritance} mentions one way to do this
-and section \ref{sec:inheritance_vs_object_composition}
-discusses alternate approaches.
-
-
-
-
-
-
-
-
-\section*{Advanced moltemplate usage}
-
-
-
-\section{Portability: Using \textit{LT files} for force-field storage}
-\label{sec:spce_example_robust}
-The ``.LT'' format is a flexible file format
-for storing force field parameters in LAMMPS.
-If you want to share your ``.LT'' file with others, it's 
-not safe to assume that all interactions use the same standard formula.
-
-\subsection{Mixing molecule types}
-LAMMPS has the ability to combine molecules using multiple different 
-force-field styles together using. 
-  %Atoms of one type may interact with 
-  %each other using inexpensive Lennard-Jones potentials. 
-  %Other atoms in the same simulation 
-  %may interact using tabulated potentials, 
-  %orientation-dependent ellipsoidal potentials, 
-  %or even more complex 3-body forces (for example). 
-  %Each of these different force-fields is calculated 
-  %using code from different source files. 
-  %LAMMPS is popular among users who add 
-  %their own custom source files.
-In section \ref{sec:spce_example}, 
-we provided an example of an SPCE water molecule model.
-This example was simple to understand.
-However, as written, it would be impossible to combine this definition of water 
-with other molecules which don't share the same simple bond or angle styles.
-For example, we used harmonic restoring forces to preserve the water angle 
-at $109.47^\circ$, but other users may want to mix this SPCE water with a small 
-number of molecules which use a more complicated angular potential formula,
-or tabular angle potentials.
-Using the ``hybrid'' keyword, you can avoid this limitation. 
-   %being limited to one particular 
-   %formula to describe all of the bonds, angles, dihedrals
-   %(and pair and improper) interactions.
-A more robust example is included below.
-
-\begin{verbatim}
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  # AtomID  MolID("."=this)  AtomType  charge  coordX   coordY   coordZ
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  # atom-type  Mass
-  write_once("Data Masses") {
-    @atom:O    15.9994
-    @atom:H     1.008
-  }
-
-  # -- Forces between atoms (non-bonded) --
-
-  #           atomTypeI atomTypeJ    pair-style-name    parameter-list
-  write("In Settings") {
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long   0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long   0.0     2.058
-  }
-
-  # -- Forces between atoms (bonded) --
-
-  #  bond-id   bond-type  atom-id1 atom-id2
-  write("Data Bonds") {
-    $bond:oh1  @bond:OH   $atom:O  $atom:H1
-    $bond:oh2  @bond:OH   $atom:O  $atom:H2
-  }
-
-  #             bond-type   bond-style-name  parameter-list
-  write("In Settings") {
-    bond_coeff   @bond:OH      harmonic      200.0   1.0 
-  }
-
-  # angle-id   angle-type  atom-id1 atom-id2 atom-id3
-  write("Data Angles") {
-    $angle:hoh @angle:HOH  $atom:H1 $atom:O $atom:H2
-  }
-
-  #              angle-type  angle-style-name  parameter-list
-  write("In Settings) {
-    angle_coeff  @angle:HOH    harmonic        200.0   109.47
-  }
-
-  # miscellaneous
-  write_once("In Settings") {
-    group spce type  @atom:O  @atom:H
-    fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fSHAKE during minimization.)
-  }
-
-} # SPCE
-\end{verbatim}
-There are two differences between this molecule definition
-and the ``spce\_simple.lt'' example from section
-\ref{sec:spce_example}:
-
-\subsubsection*{Hybrid force field styles}
-  %Each one of these ``\_style'' commands above contains the 
-  %``hybrid'' keyword, and followed by a single force-field style
-  %(such as ``harmonic'', or ``lj/charmm/coul/long''). 
-To experienced LAMMPS users, it may seem strange 
-that in this example that we have chosen ``hybrid'' 
-styles followed by only one force-field style (``harmonic'').
-    %This is due to a quirk in the way LAMMPS reads input script files:
-    %We do this so that we later have the option to customize 
-    %the force field style for every 
-    %pair\_coeff, 
-    %bond\_coeff, 
-    %angle\_coeff, 
-    %dihedral\_coeff, 
-    %and improper\_coeff command.  
-  %This syntax is only allowed when using ``hybrid'' styles.
-  %It's nice to have the option to be able to 
-  %customize force-field style after every interaction.
-  %Again, we don't need to do that if we are only simulating water,
-  %it might be necessary if we are combining SPCE water with other
-  %molecule types which use different styles.
-However this will make your molecule easier to share with others. 
-When other people use your LT file, they can override these
-styles as explained in section \ref{sec:overriding_styles}.
-
-%\subsection{Include a default style:}
-%LAMMPS requires users to include 
-%``atom\_style'',``bond\_style'', ``angle\_style'' 
-%commands in the ``Init'' section 
-%(which is part of the LAMMPS input script).
-%We did this at the beginning of the definition of the ``SPCE'' molecule. 
-%The bond and angle styles may clash with the force-field styles 
-%used by other molecules we might want to interact with. 
-%Presumably the final list of styles will be specified later on by the users 
-%who include our ``spce.lt'' molecular file into their simulations,
-%overriding our settings.
-%However it's always a good idea to provide a list of \textit{default styles} 
-%just in case they don't. 
-
-%\subsubsection*{Splitting molecule definitions into multiple files.}
-%Alternately, we could eliminate the ``In Init'' section from our
-%``spce.lt'' file and create another LT file containing the following
-%additional text:
-%   %# -- All settings below are optional and can be overridden later.--
-%\begin{verbatim}
-%# file "spce_defaultstyles.lt"
-%SPCE { # <-- Append additional content to the "SPCE" molecule
-%  write_once("In Init") {
-%    # -- Default styles (for solo "SPCE" water) --
-%    units        real
-%    atom_style   full
-%    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-%    bond_style   hybrid harmonic
-%    angle_style  hybrid harmonic
-%    kspace_style pppm 0.0001
-%    pair_modify  mix arithmetic
-%  }
-%}
-%\end{verbatim}
-%\textit{
-%(Note that additional ``SPCE \{...\}'' wrapper
-%merely appends additional content 
-%to the ``SPCE'' molecule defined in ``spce.lt''.
-%This does not overwrite SPCE.)
-%}
-%Splitting up a molecule into multiple files is usually 
-%not necessary, especially for small molecules.
-
-
-  %(We note that it is necessary to include the ``hybrid'' keyword in the
-  %``pair\_style'' and ``bond\_style'' commands because this changes the syntax 
-  %of the ``pair\_coeffs'', ``bond\_coeffs'', and other ``coeffs'' commands.)
-
-
-
-\subsection{Combining molecules with different force field styles}
-\label{sec:overriding_styles}
-\textit{Later on}, if a user wants to combine the SPCE water molecule
-with another molecule which uses a tabular pair\_style (for example), 
-they would have to specify the complete hybrid pair\_style in the 
-``Init'' section of their LT file.  For example:
-\begin{verbatim}
-import "spce.lt"
-import "other_molecule.lt"
-
-write_once("In Init") {
-  pair_style hybrid lj/charmm/coul/long 9 10 10 table spline 1000
-}
-\end{verbatim}
-Note: By placing the ``write\_once("In Init")\{ \}'' statement 
-\textit{after} ``import "spce.lt"'', this insures that
-the pair\_style commands issued here will override the 
-pair\_style commands issued earlier ``spce.lt''.
-%  bond_style hybrid harmonic nonlinear
-%  angle_style hybrid harmonic cosine/periodic
-This allows moltemplate users users to combine their molecules
-``spce.lt'' file shown here
-with other template files without modification
-(assuming the atom styles match).
-
-
-\subsubsection*{Warning: Force-field parameters belong in ``In Settings'', not ``Data''}
-
-LAMMPS allows users to store force-field parameters (``Coeffs'') in two places:
-a DATA file, \textit{or} an INPUT script. 
-Similarly, moltemplate technicaly allows you to store these parameters in 
-in the ``Data'' sections of your .LT file:
-\begin{list}{}
-\item write\_once("Data Pair Coeffs")
-\item write\_once("Data Bond Coeffs")
-\item write\_once("Data Angle Coeffs")
-\item write\_once("Data Dihedral Coeffs")
-\item write\_once("Data Improper Coeffs")
-\item
-\end{list}
-
-\textit{However, for portability reasons, this is discouraged.} 
-Instead, declare your force field parameters 
-as we do in this manual, 
-using the corresponding input script commands.
-(For example, ``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'',
- ``dihedral\_coeff'', and ``improper\_coeff''.
-As in the examples, all of these commands belong in the 
-``write\_once("In Settings")'' sections of your .LT files.)
-
-
-\subsection{Nesting}
-\label{sec:nesting}
-Molecule names such as ``Solvent'' (or even ``Water'')
-are short and easy to type, but are vague and are not portable.
-If you use common, generic molecule names, you will not be able
-to combine your molecule templates with templates written 
-by others (without carefully checking for naming conflicts).
-LT files were meant to be used for storing 
-and exchanging libraries of different molecule types.
-
-Suppose, for example, that you want to run a simulation consisting of
-different molecule types, each of which belong to different LT files.
-Suppose two of the LT files both happen to contain definitions for
-``Water''.
-Moltemplate does not detect these name clashes automatically 
-and instead attempts to merge the two versions of ``Water'' together,
-(most likely creating a molecule with 6 atoms instead of 3).
-This is presumably not what you want.
-
-As the number of molecule types grows, 
-the possibility of naming clashes increases. 
-As the behavior of the same molecule can be approximated 
-using many different force fields, 
-one has to be careful to avoid clashing molecule names.
-
-To alleviate the problem, you can ``nest'' your 
-molecules inside the definition of other molecules or 
-namespace objects.
-This reduces the scope in which your molecule is defined.
-See section \ref{sec:butane} for an example.
-
-
-\subsection{A simple force-field example}
-Force-field parameters can be shared by groups of related molecules.
-In the example below, we create an object named ``TraPPE''.
-Later we use it to define a new molecule named ``Cyclopentane''.
-
-The following example defines a coarse-grained (united-atom)
-version of a ``cyclopentane'' molecule. (Hydrogen atoms have been omitted.)
-In this example, only the atom types (and positions) and the bonds 
-connecting them need to be specified.  
-The interactions between them are determined automatically 
-by the settings in the force-field file ``trappe1998.lt''.
-\begin{verbatim}
-import "trappe1998.lt"
-
-cyclopentane {
-
-  # AtomID  MolID('.'=this) AtomType  charge coordX  coordY   coordZ
-  write("Data Atoms") {
-    $atom:c1 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.000000000 1.0000000
-    $atom:c2 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.951056516 0.3090170
-    $atom:c3 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.587785252 -0.809017
-    $atom:c4 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.587785252 -0.809017
-    $atom:c5 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.951056516 0.3090170
-  }
-
-  write("Data Bonds") {
-    $bond:bond1 @bond:TraPPE/CC $atom:c1 $atom:c2
-    $bond:bond2 @bond:TraPPE/CC $atom:c2 $atom:c3
-    $bond:bond3 @bond:TraPPE/CC $atom:c3 $atom:c4
-    $bond:bond4 @bond:TraPPE/CC $atom:c4 $atom:c5
-    $bond:bond5 @bond:TraPPE/CC $atom:c5 $atom:c1
-  }
-}
-\end{verbatim}
-(The ``TraPPE/'' is explained below.)
-We can create copies of this molecule in the same way we did with SPCE:
-\begin{verbatim}
-# A cubic lattice of 125 cyclopentane molecules (12-angstrom spacing)
-mols = new Cyclopentane [5].move(0,0,12) [5].move(0,12,0) [5].move(12,0,0)
-\end{verbatim}
-Unlike the SPCE example, we don't have to specify all of the interactions 
-between these atoms because the atom and bond types (CH2, CC).
-match the type-names defined in the ``trappe1998.lt'' file.
-This file contains a collection of atom types and
-force-field parameters for coarse-grained hydrocarbon chains.
-(See \cite{TraPPE} for details.)
-This way, the ``CH2'' atoms in cyclopentane will interact with, 
-and behave identically to any ``CH2'' atom from any other molecule 
-which uses the TraPPE force field.
-(The same is true for other atom types, and interaction-types 
- which are specific to ``TraPPE'', such as
-``@atom:TraPPE/CH3'', ``@bond:TraPPE/CC'', etc...
-  %\textit{Note:} By default, all variables are \textit{local} variables.
-Another molecule which uses the TraPPE force field is discussed 
-later in section \ref{sec:butane}.)
-The important parts of the ``trappe1998.lt'' file are shown below:
-\subsubsection{Namespace example}
-\label{sec:trappe}
-\begin{verbatim}
-# -- file "trappe1998.lt" --
-
-TraPPE {
-  write_once("Data Masses") {
-    @atom:CH2 14.1707
-    @atom:CH3 15.2507
-  }
-  write_once("In Settings") {
-    bond_coeff     @bond:CC      harmonic   120.0   1.54
-    angle_coeff    @angle:CCC    harmonic   62.0022 114
-    dihedral_coeff @dihedral:CCCC opls 1.411036 -0.271016 3.145034 0.0
-    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
-    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
-    # (Interactions between different atom types use mixing rules.)
-    # (Hybrid styles were used for portability.)
-  }
-  write_once("Data Angles By Type") {
-    @angle:CCC @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC
-  }
-  write_once("Data Dihedrals By Type") {
-   @dihedral:CCCC @atom:C* @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC @bond:CC
-  }
-}
-\end{verbatim}
-In addition to the atom-type names and masses, 
-this file stores the force-field parameters (coeffs) for the 
-interactions between them.
-
-\subsubsection*{Bonded interactions \textit{by type}}
-Again, the ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections 
-tell moltemplate.sh that bonded 3-body and 4-body interactions exist between
-any 3 or 4 consecutively bonded carbon atoms (of type CH2, CH3, or CH4)
-assuming they are bonded using ``CC'' (saturated) bonds.
-The ``*'' character is a wild-card.
-``C*'' matches ``CH2'', ``CH3'', and ``CH4''.
-(Bond-types can be omitted or replaced with wild-cards ``@bond:*''.)
-
-%(moltemplate.sh can automatically generate bonded angle, dihedral, and improper
-%interactions between bonded atoms according to their \textit{type} 
-%as well as bond type connecting them.
-%Note: The syntax used in the ``Data Angles By Type'' and ``Data Dihedrals By Type''
-%sections is explained in more detail in appendix \ref{sec:nbody_by_type}.
-%
-%The ability to specify interactions by atom type instead of atom ID hardly
-%matters for the simple water molecule example above but it is useful for
-%large molecules. However it makes the LT file format useful for storing
-%force-field parameters. It allows local interactions to be specified between
-%atoms in complicated molecules which have not been defined yet, (based on
-%their local connectivity and atom type).
-
-
-
-\subsubsection*{Namespaces and nesting:}
-Names like ``CH2'' and ``CC'' are extremely common.
-To avoid confusing them with similarly named atoms and bonds 
-in other molecules, we enclose them (``nest'' them) within a 
-\textit{namespace} (``TraPPE'', in this example).
-Unlike ``SPCE'' and ``Cyclopentane'', ``TraPPE'' is not a molecule.
-It is just a container of atom types, bond-types and 
-force-field parameters shared by other molecules.
-We do this to distinguish them from other atoms and bonds 
-which have the same name, but mean something else.
-Elsewhere we can refer to these atom/bond types as
-``@atom:TraPPE/CH2'' and ``@bond:TraPPE/CC''.
-(You can also avoid repeating the cumbersome ``TraPPE/'' prefix 
- for molecules defined within the TraPPE namespace.
- For example, see section \ref{sec:butane}.)
-
-
-
-
-
-\subsection{Nested molecules}
-\label{sec:butane}
-Earlier in section \ref{sec:trappe}, we created an object named ``TraPPE''
-and used it to create a molecule named ``Cyclopentane''.
-Here we use it to demonstrate nesting.
-Suppose we define a new molecule ``Butane'' consisting of 4 coarse-grained
-(united-atom) carbon-like beads, whose types are named ``CH2'' and ``CH3''.
-\begin{verbatim}
-# -- file "trappe_butane.lt" --
-
-import "trappe1998.lt"
-
-Butane {
-  write("Data Atoms"){
-    $atom:c1 $mol:. @atom:TraPPE/CH3 0.0  0.419372  0.000 -1.937329
-    $atom:c2 $mol:. @atom:TraPPE/CH2 0.0  -0.419372  0.000 -0.645776
-    $atom:c3 $mol:. @atom:TraPPE/CH2 0.0  0.419372  0.000  0.645776
-    $atom:c4 $mol:. @atom:TraPPE/CH3 0.0  -0.419372  0.0000 1.937329
-  }
-  write("Data Bonds"){
-    $bond:b1 @bond:TraPPE/CC $atom:c1 $atom:c2
-    $bond:b2 @bond:TraPPE/CC $atom:c2 $atom:c3
-    $bond:b3 @bond:TraPPE/CC $atom:c3 $atom:c4
-  }
-}
-\end{verbatim}
-  %Note that we inserted ``../TraPPE/'' prefix before ``CH2'', for example, 
-  %to inform moltemplate/ttree that we want to use the ``CH2'' 
-  %atom that defined inside ``../TraPPE''.
-  %(This is the same thing we did in section \ref{sec:trappe}.)
-  %The ``../'' before ``TraPPE'' is optional.
-
-  %It informs moltemplate.sh that ``TraPPE'' was defined 
-  %in the parent's environment (IE, one level up).
-  %(Note: If you omit the ``../'', moltemplate will automatically 
-  %look for it there in any case, so this is optional.)
-
-Alternately, as mentioned above, it may be simpler to nest our ``Butane'' 
-within ``TraPPE'', so that so that it does not get confused with other
-(perhaps all-atom) representations of butane.  In that case, we would use:
-\begin{verbatim}
-# -- file "trappe_butane.lt" --
-
-import "trappe1998.lt"
-
-TraPPE {
-  Butane {
-    write("Data Atoms"){
-      $atom:c1 $mol:. @atom:../CH3 0.0  0.419372  0.000 -1.937329
-      $atom:c2 $mol:. @atom:../CH2 0.0  -0.419372  0.000 -0.645776
-      $atom:c3 $mol:. @atom:../CH2 0.0  0.419372  0.000  0.645776
-      $atom:c4 $mol:. @atom:../CH3 0.0  -0.419372  0.0000 1.937329
-    }
-    write("Data Bonds"){
-      $bond:b1 @bond:../CC $atom:c1 $atom:c2
-      $bond:b2 @bond:../CC $atom:c2 $atom:c3
-      $bond:b3 @bond:../CC $atom:c3 $atom:c4
-    }
-  }
-}
-\end{verbatim}
-Note: Wrapping Butane within ``TraPPE\{ \}'' clause merely appends 
-additional content to be added to the ``TraPPE'' object defined 
-in the ``trappe1998.lt'' file (which was included earlier). 
-It does not overwrite it. 
-Again ``../'' tells moltemplate use the ``CH2'' atom 
-defined in the context of the TraPPE environment (IE. one level up).
-This insures that moltemplate does not create a new ``CH2'' atom type
-which is local to the Butane molecule.  
-(Again, by default all atom types and other variables are local.
-See section \ref{sec:variable_scope}.)
-  % However moltemplate.sh does check the parent/ancestor environments
-  % before creating a new variable, so ``../'' is not strictly necessary
-  % in this example.)
-
-To use this butane molecule in a simulation, 
-you would import the file containing the butane definition,
-and use a ``new'' command to create one or more butane molecules.
-\begin{verbatim}
-import "trappe_butane.lt"
-new butane = TraPPE/Butane
-\end{verbatim}
-(You don't need to import ``trappe1998.lt'' in this example because
-it was imported within ``trappe\_butane.lt''.)
-The ``TraPPE/'' prefix before ``Butane'' lets moltemplate/ttree
-know that butane was defined \textit{locally} within TraPPE.  
-
-  %Of course, additional molecules can be added to 
-  %the existing TraPPE namespace by enclosing them within ``TraPPE\{ \}'',
-  %brackets, in addition to ``Butane''.
-
-
-\textit{Note: An alternative procedure using \textbf{inheritance}
-exists which may be a cleaner way to handle these kinds of relationships.
-See sections \ref{sec:inheritance} and \ref{sec:multiple_inheritance}.}
-
-\subsection{Path syntax: ``../'', ``.../'', and ``\$mol:.''}
-\label{sec:paths}
-Generally, multiple slashes (``/'') as well as (``../'') can be
-used build a path that indicates the (relative) location 
-of any other molecule in the object hierarchy. 
-(The ``.'', ``/'' and ``..'' symbols are used here in the same way 
-they are used to specify a path in a unix-like file-system.
-For example, the ``.'' in ``\$mol:.'' refers to the 
-current molecule (instance), in the same way that 
-``./'' refers to the current directory.
-(Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}})
-
-A slash by itself, ``/'', refers to the \textit{global environment}.
-This is the outermost environment in which all molecules are defined/created.
-  %\textit{
-  %(Details: These symbols can be used to navigate 
-  %both the hierarchy of defined molecule \textbf{types}, 
-  %(when preceded by @), 
-  %or the hierarchy of \textbf{instantiated} molecules,
-  %(when preceded by \$).)
-  %}
-
-
-\subsubsection{\textit{(Advanced)} Ellipsis notation ``.../''}
-\label{sec:ellipsis_type}
-If you are using multiple levels of nesting,
-and if you don't know (or if you don't want to specify) where
-a particular molecule type or atom type (such as ``CH2'') was defined, 
-you can refer to it using ``.../CH2'' 
-instead of ``../CH2''.
-The ``...'' ellipsis syntax searches up the tree of nested 
-molecules to find the target (the text following the ``/'' slash).
-
-\subsubsection{\textit{(Advanced)} \$mol:... notation}
-\label{sec:ellipsis_mol}
-Recall that LAMMPS allows users the option to assign
-\textit{molecule-IDs} to each atom.
-(In the water example (section \ref{sec:spce_example}), atoms in
-each water molecule is assigned to a molecule-ID, denoted ``\$mol:.''.
-In that example, the ``.'' was the name of that molecule's ID.)
-
-If you want to build large molecules using smaller pieces as building-blocks
-moltemplate has a way to allow all the the atoms to share the same molecule-ID.
-To refer to the ID of the molecule to which you belong,
-use ``\$mol:...''.  (If none of the molecule-objects which 
-instantiate the current molecule-object define a variable in the \$mol category,
-then a new local \$mol variable will be created automatically.)
-This means that the second column of each line of the ``Data Atoms'' section
-should contain ``\$mol:...'' 
-(assuming ``atom\_style full'' or ``molecular'' is used).
-
-The ``...'' syntax is explained more formally 
-in appendix \ref{sec:adv_variable_syntax}.)
-
-
-
-
-\subsection{\textit{using namespace} syntax}
-\label{sec:using_namespaces}
-
-Because the \textit{Butane} molecule was defined within the \textit{TraPPE}
-environment, you normally have to indicate this when you refer to it later.
-For example, to create a copy of a \textit{Butane} molecule, 
-you would normally use:
-\begin{verbatim}
-import "trappe_butane.lt"
-
-butane = new TraPPE/Butane
-\end{verbatim}
-
-However for convenience, you can use the 
-\mbox{``\textbf{using namespace}''} declaration 
-so that, in the future, you can quickly refer to any 
-of the molecule types defined within \textit{TraPPE} directly, 
-without having to specify their path.
-\begin{verbatim}
-import "trappe_butane.lt"
-
-using namespace TraPPE
-
-butane = new Butane
-\end{verbatim}
-\subsubsection*{This only works for molecule types, not atom types}
-Unfortunately, you still \textit{must} always
-\textbf{refer to} atom types, bond types, and any other
-\textbf{primitive types explicitly} (by their full path).
-For example, the second line in the \textit{``Data Atoms''} in the example
-below does not refer to the \textit{CH2} atom type defined in \textit{TraPPE}.
-(Instead it creates a \textit{new} atom type, 
-which is probably not what you want.)
-\begin{verbatim}
-import "trappe_butane.lt"
-using namespace TraPPE
-butane = new Butane
-write("Data Atoms") {
-  $atom:c1 $mol @atom:TraPPE/CH2 0.0   0.41937 0.00 1.9373  # <-- yes
-  $atom:c2 $mol @atom:CH2        0.0  -0.41937 0.00 -0.6457 # new atom type?
-}
-\end{verbatim}
-If, for example, you want to leave out the ``TraPPE/'' prefix 
-when accessing the atom, bond, and angle types defined in TraPPE,
-then instead you can define a new molecule which 
-\textit{inherits} from TraPPE. (See section \ref{sec:inheritance}.)
-
-\subsection{Inheritance}
-\label{sec:inheritance}
-We could have defined \textit{Butane} this way:
-\begin{verbatim}
-import "trappe1998.lt"
-
-Butane inherits TraPPE {
-  write("Data Atoms"){
-    $atom:c1 $mol:. @atom:CH3 0.0  0.419372  0.000 -1.937329
-    $atom:c2 $mol:. @atom:CH2 0.0  -0.419372  0.000 -0.645776
-    $atom:c3 $mol:. @atom:CH2 0.0  0.419372  0.000  0.645776
-    $atom:c4 $mol:. @atom:CH3 0.0  -0.419372  0.0000 1.937329
-  }
-  write("Data Bonds"){
-    $bond:b1 @bond:CC $atom:c1 $atom:c2
-    $bond:b2 @bond:CC $atom:c2 $atom:c3
-    $bond:b3 @bond:CC $atom:c3 $atom:c4
-  }
-}
-\end{verbatim}
-A molecule which \textit{inherits} from another molecule (or namespace)
-\textit{is} a particular type of that molecule (or namespace).
-Defining \textit{Butane} this way allows it to 
-access all of molecule types, atom types, and bond types, etc...
-defined within \textit{TraPPE} as if they were defined locally.
-(I did not have to refer to the CH3 atom types as ``@atom:TraPPE/CH3'',
- for example.)
-
-\subsubsection{Multiple inheritance:}
-\label{sec:multiple_inheritance}
-A molecule can inherit from multiple parents.
-This is one way you can allow the \textit{Butane} molecule
-to borrow atom, bond, angle, dihedral, and improper types from
-\textit{multiple} different force-field parents:
-\begin{verbatim}
-import "trappe1998.lt"
-import "oplsaa.lt"
-
-Butane inherits TraPPE OPLSAA {
-  ...
-}
-\end{verbatim}
-\textit{Details:Moltemplate attempts to resolve duplicate atom types or 
-molecule types if they are found in both parents, giving priority to the 
-first parent in the list of parents following the ``inherits'' keyword. 
-(``TraPPE'' in this example.)
-  %Note: This feature has not been rigorously tested as of 2013-4-07.)
-}
-
-\subsubsection{Inheritance \textit{vs.} Nesting}
-\label{sec:inheritance_vs_nesting}
-If two molecules are related to each other this way:
-\mbox{\textit{``A \textbf{is a} particular type of B''}},
-then consider using inheritance instead of nesting
-(or object composition).
-In this example (with \textit{Butane} and \textit{TraPPE})
-either nesting or inheritance would work.
-
-  Again, one very minor advantage to nesting 
-\textit{Butane} inside \textit{TraPPE}, is that it prevents the name
-\textit{Butane} from being confused with or conflicting with any other 
-versions of the \textit{Butane} molecule defined elsewhere.
-(Usually this is not a consideration.)
-
-\subsubsection{Inheritance \textit{vs.} Object Composition}
-\label{sec:inheritance_vs_object_composition}
-On the other hand, if two molecules are related to each other this way:
-\mbox{\textit{``A is \textbf{comprised of} B and C''}},
-then you might consider using object composition instead of inheritance.
-For example:
-\begin{verbatim}
-import "B.lt"  # <-- defines the molecule type "B"
-
-import "C.lt"  # <-- defines the molecule type "C"
-
-A {
-  b = new B
-  c = new C
-}
-\end{verbatim}
-
-
-
-
-
-  %\section{Inheritance}
-  %\label{sec:inheritance}
-  %\textit{New (experimental) feature as of 2012-3-31:}
-  %
-  %In this section we show a simple example of inheritance and nesting.
-  %
-  %\textit{INCOMPLETE DOCUMENTATION}
-  %\textit{I will finish this example later...}
-  %
-  %% \ref{fig:LPN}
-  %There's no need to define the tail twice. 
-  %Instead use inheritance
-  %\begin{verbatim}
-  %CGLipid {
-  %  # Both DOTAP and DOPC lipids share the same tail.
-  %  # In the CGLipid model, the tail is represented by 
-  %  # a single linear chain.
-  %  write("Data Atoms"){
-  %    $atom:c1 $mol:. @atom:C 0.0  0.419372  0.00000 -1.481799
-  %    $atom:c2 $mol:. @atom:C 0.0  -0.419372 0.00000 -2.773352
-  %    $atom:c3 $mol:. @atom:C 0.0  0.419372  0.00000 -4.064904
-  %    $atom:c4 $mol:. @atom:C 0.0  -0.419372 0.00000 -5.356457
-  %    $atom:c5 $mol:. @atom:C 0.0  0.419372  0.00000 -6.648010
-  %  }
-  %  write("Data Bonds"){
-  %    $bond:c12 @bond:Tail $atom:c1 $atom:c2
-  %    $bond:c23 @bond:Tail $atom:c2 $atom:c3
-  %    $bond:c34 @bond:Tail $atom:c3 $atom:c4
-  %    $bond:c45 @bond:Tail $atom:c4 $atom:c5
-  %  }
-  %  write("Data Angles"){
-  %  :
-  %}
-  %\end{verbatim}
-  %DOPC and DOTP differ only in the head group (which 
-  %has only 1 atom in this coarse-grained version).
-  %\begin{verbatim}
-  %DOPC inherits CGLipid {
-  %  write("Data Atoms"){
-  %    $atom:head $mol:. @atom:head 0.0  0.000 0.000 0.000
-  %  }
-  %  write_once("Data Masses"){
-  %    @atom:. 245.0
-   % }
-   % # Now connect the head to the tail
-   % write("Data Bonds"){
-  %    $bond:head-tail @bond:Head-Tail $atom:head $atom:c1
-  %  }
-  %  :
-  %}
-
-  %DOTAP inherits CGLipid {
-  %  write("Data Atoms"){
-  %    $atom:head $mol:. @atom:head 0.0  0.000 0.000 0.000
-  %  }
-  %  write_once("Data Masses") {
-  %    @atom:. 122.0
-  %  }
-  %  write("Data Bonds"){
-  %    $bond:head-tail @bond:Head-Tail $atom:head $atom:c1
-  %  }
-  %  :
-  %}
-  %\end{verbatim}
-  %
-  %\textit{INCOMPLETE DOCUMENTATION}
-  %\textit{I will finish this example later...}
-  %
-  %
-  %\begin{verbatim}
-  %TubulinA {
-  %  ...
-  %}
-  %TubulinB {
-  %  ...
-  %}
-  %TubulinDimer {
-  %  a = new A
-  %  b = new B
-  %}
-  %\end{verbatim}
-  %\begin{verbatim}
-  %Tubulin {
-  %  A {
-  %    ...
-  %  }
-  %  B {
-  %    ...
-  %  }
-  %  Dimer {
-  %    a = new A
-  %    b = new B
-  %  }
-  %}
-  %\end{verbatim}
-  %
-  %\textit{INCOMPLETE DOCUMENTATION}
-  %\textit{I will finish this example later...}
-
-
-
-\section{Known bugs and limitations}
-\label{sec:limitations}
-
-Please report any bugs you find by email to 
-\includegraphics[height=0.3cm]{author_email.png},
-or to the lammps-users mailing list.
-
-\textbf{1)} LAMMPS-style molecule-templates are \textit{not} supported.
-The DATA files created by moltemplate are not 
-in the correct format to be read by the LAMMPS \textit{molecule} command.
-(This is because this command was added after moltemplate was written.)
-However the formats are similar, and the relevant information can be extracted
-using a text-editor and converted to the other format.
-(Using a text-editor and awk, or a spreadsheet program.
-For more information on these file formats, 
-\url{http://lammps.sandia.gov/doc/read_data.html}
-\url{http://lammps.sandia.gov/doc/molecule.html}.)
-Again, feel free to contact \includegraphics[height=0.3cm]{author_email.png}
-to request support for LAMMPS-style molecule templates.
-
-
-\textbf{2)} \textbf{Moltemplate consumes a large amount of memory (RAM)}
-
-Memory use grows proportional to system size.
-As of 2014-12-09, setting up a system of 1000000 atoms using moltemplate 
-currently requires between 2.7 and 12 GB of \textit{available} memory. 
-(Systems with many bonds and angles consume more memory, 
- as well as systems with a high molecule count.)
-   %(This is due to python's excessive memory usage.)
-Unfortunately this code was not carefully written to minimize memory usage. 
-(In addition, python programs can require more than 10 
-times as much memory as similar programs written in C/C++.)
-   %\textit{(I wish I had known this earlier.)}
-
-This problem might be alleviated by using other 
-python interpreters with a lower memory footprint.
-Alternately, it may be necessary to split a large system into pieces, 
-run moltemplate on each piece, and combine the resulting data files 
-into one large data file later.
-    %(Each time, you can use the ``category()'' command to force the
-    % \$atom, \$bond, \$angle, \$dihedral, \$improper, and \$mol counters
-    % to begin at a number larger than 1, so that the values do not overlap.)
-  %A strategy for combining data files together is discussed 
-  %in appendix \ref{sec:combining_data_files}.
-
-Also, computers with a moderate amount of RAM can be rented very cheaply.
-(For example, see \url{https://cloud.google.com/compute/}.)
-
-\textit{When setting up large simulations with moltemplate,
-consider using the \mbox{``ulimit''} command}
-to prevent system crashes.
-(If you are on a shared computer, ask an administrator to do this.)
-If these options are not available,
-you can always run a resource monitor (like ``top'') before 
-starting moltemplate and kill the process if it's memory usage exceeds 80\%.
-
-
-\textbf{3)} Limited support for non-point-like atoms:
-
-As of 2017-8-31, only the ``full'', ``angle'', ``atomic'', ``charge'',
-``sphere'', ``dipole'', and ``molecular'' styles have been tested.  
-Non-point-like atoms like ``ellipsoid'', ``tri'', ``line'' 
-\textit{should} also work with moltemplate. 
-However these objects
-are \textit{not rotated correctly} 
-by the ``.rot()'' command
-(or scaled correctly by the ``.scale()'' command).
-More exotic exotic atom styles, such as 
-``wavepacket'', ``electron'', ``sphere'' and ``peri''
-have not been tested.
-In addition, atom\_style \textbf{body} and 
-atom\_style \textbf{template} are \textit{not} 
-supported.
-Feel free to contact \includegraphics[height=0.3cm]{author_email.png}
-to request support for exotic atom styles.
-
-
-\textbf{4)} 
-When placed at the end of a line, LAMMPS interprets 
-\textbf{the ``\&'' character} as a 
-request to merge two lines together.
-\textit{It is usually safe to use this character inside
-moltemplate write() or write\_once() commands.}
-However in some rare cases, joining two lines together using 
-the ``\&'' character can confuse moltemplate. 
-For example, in a lammps input script command, 
-(like ``pair\_coeff'' or ``dihedral\_coeff''), 
-\textbf{the ``\&'' character should not appear before 
-the last ``@'' or ``\$'' variable is referenced.}
-Also avoid using the ``\&'' character anywhere in the 
-``Data Atoms'', ``Data Bonds'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``Data Angles By Type'', ``Data Dihedrals By Type'', and ``Data Impropers By Type''
-sections.
-
-\textbf{5)} Triclinic boundary conditions have not been tested:
-
-As of 2014-12-09, support for PDB files with triclinic cells is experimental.
-Please let me know if it is not working.
-
-\textbf{6)} Inconsistent support for wildcard characters (``*'' and ``?'') 
-\label{sec:wildcard_bug}
-   The wildcard character ``*''
-   is interpreted differently in different parts of an LT file.
-   Wildcard characters work reliably and are used for \textit{string}
-   pattern matching when inside
-   ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', ``improper\_coeff'',
-   and most ``pair\_coeff'' commands,
-   as well as any of the \textit{``By Type''} sections 
-   in an LT file (such as
-   \textit{``Data Angles By Type''}, 
-   \textit{``Data Dihedrals By Type''}, and 
-   \textit{``Data Impropers By Type''}).
-   However these wildcard characters \textit{do not}
-   within pair\_coeff commands that require \textit{more}
-   than 2 atom types as arguments.
-   (such as ``pair\_style hbond/dreiding/lj''.
-    However manybody pair\_styles which use ``pair\_coeff * *''
-    notation work fine.)
-   As of 2017-8-31, wildcard characters (``*'', ``?'') also fail to work inside
-   \textit{``bond\_modify''} commands, and other commands used for running
-   active matter simulations. (Such commands are typically located within the
-   \textit{``write\_once("In Transitions")''} section of an .LT file.)
-   LAMMPS interprets ``*'' characters appearing here as
-   \textit{numeric ranges}, and their behavior depends on the
-   integers which moltemplate assigns to these variables,
-   \textit{not} the \textit{names} of the variables.
-   (See the official documentation for bond\_modify, and bond\_coeff
-    commands to see how ``*'' characters are interpreted.
-   This can lead to unintended side-effects and is discouraged.
-   The ``*'' character can be safely used in array brackets, \textit{[*]}, or in
-   the varios \textit{``\_coeff''} commands and \textit{``By Type''} sections.
-   (See section \ref{sec:array_wildcards_intro} 
-    and appendix \ref{sec:nbody_by_type}.)
-
-\pagebreak
-
-
-
-\appendix
-\section*{Appendices}
-
-\section{Bonded interactions ``By Type''}
-\label{sec:nbody_by_type}
-
-Interactions between atoms in LAMMPS which are not bonded together
-(ie ``non-bonded'' or ``pair'' interactions) 
-are specified \textit{by atom type}.
-\textit{Bonded interactions} in LAMMPS, 
-(including 3-body angle, and 4-body dihedral and improper interactions),
-are specified by unique \textit{atom ID number}.
-(There are typically a large number of angles and bonds in 
-a typical molecule, and this information occupies the 
-majority of in a typical LAMMPS data file.)
-
-This has changed in moltemplate.sh.  moltemplate.sh contains a 
-utility which can generate angles, dihedrals, and impropers
-automatically by atom and bond \textit{type}.
-(This utility is described in section \ref{sec:nbody_by_type_utility}.)
-moltemplate.sh will inspect the network of bonds present in your system, 
-detect all 3-body, and 4-body interactions, and determine their type.
-(Higher n-body interactions can also be defined by the user.)
-Specifying interactions this way can eliminate significant redundancy 
-since many atoms share the same type. 
-
-To make use of this feature, you would create a new section named
-\mbox{``Data Angles By Type''}, \mbox{``Data Dihedrals By Type''}, 
-or \mbox{``Data Impropers By Type''} 
-whose syntax mimics the 
-\mbox{``Angles''}, \mbox{``Dihedrals''}, and \mbox{``Impropers''} 
-sections of a LAMMPS data file.
-The syntax is best explained by example:
-
-\begin{verbatim}
-write("Data Angles By Type") {
-  @angle:XCXgeneral       *      *C*      *
-  @angle:CCCgeneral    @atom:C @atom:C @atom:C    *         *
-  @angle:CCCsaturated  @atom:C @atom:C @atom:C @bond:SAT @bond:SAT
-}
-\end{verbatim}
-
-%\begin{list}{}
-%\item
-The first line will generate a 3-body angle interaction 
-(of type \mbox{``@angle:XCXgeneral''})
-between any 3 consecutively bonded atoms 
-as long as the second atom's type-name contains the letter ``C''.
-(Atom and bond type-names can contain wildcard characters *)
-
-%\item
-The second line will generate a 3-body interaction 
-of type \mbox{``@angle:CCCgeneral''}
-between any 3 atoms of type \mbox{``@atom:C''},
-regardless of the type of bonds connecting them.
-(The last two columns, which are both wildcard characters, *, 
- tell moltemplate.sh to ignore the two bond types.
- Since this is the default behavior 
- these two columns are optional and can be omitted.)
-
-%\item
-The third line will generate a 3-body interaction of
-type \mbox{``@angle:CCCsaturated''}
-between any 3 atoms of type \mbox{``@atom:C''},
-if they are connected by bonds of type \mbox{``@bond:SAT''}.
-%\end{list}
-
-Note: The 2nd and 3rd lines in this example will generate new interactions 
-which may override any angle interactions assigned earlier.
-
-\subsection*{Regular expressions}
-Regular-expressions can also be used to match potential atom and bond types.
-(To use regular expressions, surround the atom and 
-bond types on either side by slashes.  
-For example: \mbox{@atom:C[1-5]/}, should match 
-\mbox{@atom:C1} through \mbox{@atom:C6}.)
-\textit{Note: This feature has not been tested as of 2014-12-09.}
-
-In a similar way, one can define ``Dihedrals By Type'' and 
-``Impropers By Type''.
-
-
-  % I THINK I FIXED THIS LIMITATION 
-  % SO I COMMENTED OUT THIS NEXT SECTION:
-  % IGNORE ALL COMMENTED OUT TEXT IN THE PARAGRAPHS BELOW
-  %In all of these examples, the slash ``/'' following the 
-  %@ character is explained below.
-  %
-  %\subsection*{Nesting: ``By Type'' interactions \textit{require full-path} variable syntax}
-  %
-  %Consider again the atom type named ``CH2'' defined within the ``trappe1998.lt'' 
-  %example from section \ref{sec:nesting}.
-  %Every atom and bond type defined in that file was defined 
-  %inside the ``TraPPE'' namespace.
-  %(That file contains a ``TraPPE {...}'' clause.)
-  %Consequently any atom types like ``CH2'' are \textit{nested variables}.
-  %It's \textit{full name} is ``@/atom:TraPPE/CH2'', not ``@atom:CH2''.
-  %However usually you don't have to refer to it this way.
-  %When you are inside the ``TraPPE{...}'' clause, it is sufficient 
-  %to refer to this atom using ``@atom:CH2''.
-  %
-  %However moltemplate.sh uses an external program to automatically generate 
-  %interactions by type.
-  %This program is not smart enough to understand nested variable syntax.
-  %So whenever ``write("Data Angles by Type") {...}'' is nested within 
-  %a molecule definition, you must refer to the atom types using the 
-  %\textit{full-path} syntax
-  %(for example: ``@/atom:TraPPE/CH2'', not ``@atom:CH2'').
-
-
-
-
-
-
-\section{Using ltemplify.py to create an \textit{LT file}}
-\label{sec:ltemplify}
-
-The ``ltemplify.py'' script can be used to convert existing simple LAMMPS
-input script and data files into a single ``\textbf{.LT}'' file.
-Users can pass one or more LAMMPS input scripts followed by a LAMMPS data file
-to the ``ltemplify.py'' script as arguments.
-(The data file must appear last in this list. See examples below.)
-All atoms, bonds, angles, dihedrals, and impropers and their associated types
-will be converted to moltemplate ``\$'' or ``@'' counter variables, 
-(and the relevant portion of each file will be moved to sections with the
-correct header names).  Coefficients, atom styles, and 
-most force-field styles and settings \textit{should} also 
-be included in the resulting .LT file.  
-ltemplify.py also understands simple group commands 
-(using ``id'', ``molecule'', or ``type'' styles)
-and ``fix shake'' and ``fix rigid'' (untested 2015-1-04).
-However most other fixes, and complex group commands are not understood.
-Those commands must be added to the resulting .LT file manually.
-(See section \ref{sec:ltemplify_limitations}.)
-
-\subsubsection*{Disclaimer}
-
-\textit{ltemplify.py is experimental software.}
-The lemplify.py script has limited understanding of all of the features
-available in LAMMPS.
-Please look over the resulting ``.LT'' file and check for errors.
-(If necessary, convert any remaining
-atom, bond, angle, dihedral, or improper id or type numbers to the
-corresponding \$ or @ variables.)
-Some exotic pair styles which have their own special syntax 
-are not understood.
-%(See section \ref{sec:ltemplify_limitations_pair}.)
-These coeffs must be converted manually.
-Support for ``group'' and ``fix'' commands is also limited.
-(See section \ref{sec:ltemplify_fix_group}.)
-Please report errors in the behavior of ltemplify.py.
-
-\subsubsection*{Reassigning variable names}
-
-Unfortunately, ltemplify.py does not attempt to pick \textit{good}
-names for your atoms, bonds, or angles.
-Currently, ltemplify.py generates type names and id names automatically,
-  %the numbers used in the original LAMMPS data file and input script(s),
-resulting in atoms with names like ``\$atom:id1753'',
-and types like ``@atom:type7''.
-(Furthermore, if the user 
-  %used the ``-atomtype'' or ``-mol'' or ``-atomid'' flags to extract
-extracted only \textit{part} of the data file, then these 
-numbers probably do not begin at ``1''.)
-  %For example the first atom may be 
-  %named and have atom-type ``@atom:type7''.
-
-Moltemplate will assign all of these variables to new numbers 
-when you run it on your LT file later (so the names and numbers do not matter).
-Still, you may wish to use a text-editor (or \textit{sed}) to replace all
-instances of ``@atom:type7'' with something more meaningful, like ``@atom:CG1'',
-and ``@bond:Type3'' with ``@bond:C=C''.
-
-
-\subsection{Examples}
-\subsubsection*{Example 1}
-
-\begin{verbatim}
-ltemplify.py -name Mol file.in file.data > mol.lt
-\end{verbatim}
-
-This creates a template for a new type of molecule (named ``Mol''),
-consisting of all the atoms in the lammps files you included,
-and saves this data in a single LT file (``mol.lt'').
-This file can be used with moltemplate.sh (and/or ttree.py) to
-define large systems containing this molecule.
-
-Note: The input script (``file.in'' in this example) should appear 
-      before the data file (``file.data'') in the argument list.
-
-In many cases, a LAMMPS data file may contain many copies of the same
-molecule.  In order to select one of these molecules you must manually
-indicate the atoms which belong to that molecule.
-To do that, use the following syntax:
-
-\subsubsection*{Example 2}
-
-\begin{verbatim}
-ltemplify.py -name Mol -molid "1" file.in file.data > mol.lt
-\end{verbatim}
-
-    In this example, only atoms belonging to molecule 1 are extracted.
-
-This only works if you are using one of the ``molecular'' atom\_styles.
-If you are using a different atom\_style, you can select the atoms you want
-either by type or by id number.  To do that use the following syntax:
-\subsubsection*{Example 3}
-
-\begin{verbatim}
-ltemplify.py -name Mol -atomtype "1 2 3" lammpsfile.in lammpsfile.data > mol.lt
-\end{verbatim}
-
-    In this example, only atoms whose type is 1, 2, or 3 are included.
-
-\subsubsection*{Example 4}
-
-\begin{verbatim}
-ltemplify.py -name Mol -atomid "13 14 15 61*69" \
-             lammpsfile.in lammpsfile.data > mol.lt
-\end{verbatim}
-
-    In this example, only atoms whose ids are 
-    13, 14, 15, and 61 through 69 are included.
-
-
-
-\subsubsection{ Fixes and Groups }
-\label{sec:ltemplify_fix_group}
-
-ltemplify.py has \textit{limited} support for ``fix'' and ``group'' commands,
-including ``fix shake'', ``fix rigid'', and ``fix poems''.
-Other fixes must be added manually to the file generated by ltemplify.py.
-(Such as fix ``restrain'', ``bond/create'', ``bond/break'', ``ttm'', etc...)
-
-ltemplify.py can understand simple (static) ``group'' commands, and will include them in the output file, if it can determine that they contain any relevant atoms.  (Fixes depending on irrelevant groups are also deleted.)
-
-
-\textit{Note: This feature has not been tested carefully.  So please review all of the group and fix commands generated by ltemplify.py to make sure they refer to the correct atoms.  And please report any bugs you find. (-Andrew 2014-10-29)}
-
-
-
-
-
-\subsection{Known bugs and limitations (ltemplify.py):}
-\label{sec:ltemplify_limitations}
-%\subsubsection*{Wildcard characters ``*''}
-%Support for wildcards is not consistent throughout an LT file.
-%
-%Wildcard characters like ``*'' currently mean different things 
-%in different places.
-%In the \textit{write\_once(``Data Angles By Type'') \{...\}} section,
-%for example, the ``*'' and ``?'' wildcard characters are interpreted 
-%as \textit{string wildcards}.
-%This means that ``@atom:C?'' will match ``@atom:C1'', ``@atom:C2'', and 
-%``@atom:CA'', but \textit{not} ``@atom:CA2''.  
-%However ``@atom:CH*'' will match all of these examples.
-%(See appendix \ref{sec:nbody_by_type}.)
-%Moltemplate ignores ``*'' characters elsewhere in an LT file,
-%and leaves it up to LAMMPS.
-%
-%
-%This means that a ``*'' character appearing in a
-%\textit{pair\_coeff}, 
-%\textit{bond\_coeff}, 
-%\textit{angle\_coeff}, 
-%\textit{dihedral\_coeff},
-%\textit{improper\_coeff},
-%or 
-%\textit{group}
-%command, for example,
-%is interpreted (by LAMMPS) as a \textit{numeric wildcard}.
-%A command like:
-%  %\mbox{``\textit{pair\_coeff @\{atom:B\}*@\{atom:D\} * lj/cut 0.15 3.6}''}
-%\begin{verbatim}
-%pair_coeff @{atom:B}*@{atom:D} *  lj/cut  0.15 3.6
-%\end{verbatim}
-%appearing in an LT file will be substituted with to a numeric equivalent:
-%  %\mbox{``\textit{pair\_coeff 2*4 * lj/cut 0.15 3.6}''}.
-%\begin{verbatim}
-%pair_coeff 2*4 *  lj/cut  0.15 3.6
-%\end{verbatim}
-%LAMMPS will then interpret the result according to its own rules. 
-%In this example, we have specified the pairwise interaction parameters 
-%between atom types 2,3,4 and all other atoms. (Subject to the constraint 
-%that the second atom type must be greater than the first atom type.  
-%This is a quirk in the way that LAMMPS interprets pair\_coeff commands.)
-%For this reason, use of ``*'' characters in LT files is 
-%currently discouraged (unless part of a ``By Type'' section).
-
-
-\subsubsection*{Exotic styles are not supported}
-\label{sec:ltemplify_limitations_pair}
-ltemplify.py does \textbf{not} understand the syntax of 
-exotic many-body pair\_styles such as tersoff, sw, meam, reax, dpd, edip,
-dipole, lubricate, hbond/dreiding 
-(even though these styles are supported by moltemplate).
-After running ltemplify.py, the user must manually edit the resulting ``.lt''
-files.  For example: ltemplify.py will not understand wildcard characters 
-(``*'' characters)
-which appear in the ``pair\_coeff'' commands or ``Pair Coeffs'' section.
-You will have to remove the extra lines generated by ltemplify.py and 
-put the wildcard characters back (eg ``pair\_coeff * * ...'') manually.
-(Later the user may need to run moltemplate using the appropriate ``-a'' 
- command line args to make sure the various atom types are assigned 
- to the correct numbers. This is usually needed in order to keep them 
- consistent with the order of parameters in the corresponding pair style's 
- input files. See section \ref{sec:manual_assignment}.)
-In addition, auxiliary atom types (such as the ``hydrogen'' atom type
-required by hbond/dreiding)
-If you are using the ``hbond/dreiding'' pair style, you will 
-have to manually specify the atom type for the hydrogen-atom mediator
-in every ``pair\_coeff'' command.
-
-
-\subsubsection*{Wildcard characters (``*'') expansion}
-As explained in section \ref{sec:limitations},
-moltemplate is often confused whenever wildcard characters (``*'' characters)
-appear inside any of the the ``coeff'' commands 
-(or ``Coeff'' sections of the data file).
-So ltemplify.py attempts to remove these characters and expand these commands,
-generating multiple lines of output, and listing each atom type explicitly.
-(This is also done for bond types, angle types, dihedral types, 
- and improper types.)
-This may not be what you want. 
-(For example, this can be a problem if you are using a pair style 
-which requires you to specify ``* *'' for the atom types, such as
-\textit{tersoff}, \textit{eam}, or \textit{sw}.)
-
-
-\section{Visualization in VMD}
-\label{sec:vmd_advanced}
-
-This appendix is only intended to give you a quick, 
-minimal list of features you need to know to 
-display your molecules using VMD. 
-These instructions were written for VMD 1.9 
-and topotools 1.2.
-  %(See \cite{VMD} and \cite{topotools}).
-For advanced VMD features, analysis, and rendering options,
-consult the official VMD documentation at
-\url{http://www.ks.uiuc.edu/Research/vmd/current/docs.html}
-
-\subsection{Customizing the appearance in VMD}
-\label{sec:vmd_representation}
-By default, VMD is likely to display your molecules with 
-points and lines, which can be ugly and difficult to see.
-To alter the appearance of your molecules, select the 
-\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu, 
-and then select an option from the 
-\mbox{\textbf{Drawing Method}} pull-down menu.
-Atoms are colored by atom-type by default.
-You can customize the color of each atom type by 
-\mbox{\textbf{Graphics}}$\rightarrow$\mbox{\textbf{Colors...}}
-As of 2012-11-18, VMD arbitrarily allows you to
-assign colors to \textit{only} the first 9 atom types.
-However you can get around this limitation
-using multiple \textit{representations} 
-customize the appearance of the 
-remaining atom types (as explained below).
-
-You may wish to use different representations for different molecules 
-or atom types.  To do this, select the
-\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu
-and click on then \mbox{\textbf{Selections}} tab.
-Then click on the \mbox{\textbf{Create Rep}} 
-button to create multiple ``\textit{representations}'' of your system.
-For each \textit{representation}, you can select different sets atoms, 
-and use different draw-styles, for those atoms.
-For example, you can customize the color of these atoms manually 
-by choosing \textbf{ColorID} from the 
-   %For each \textit{representation}, 
-   %you can use different drawing and coloring 
-   %methods, and change the atom and bond radii. 
-   %To control the color manually, 
-   %choose \textbf{ColorID} from the 
-\mbox{\textbf{Coloring Method}} pull-down menu.
-Then, to the right of this menu, you can select the color 
-(which is represented by a number).
-This will effect all of atoms in the current \textit{representation}.
-You can also select a different \mbox{\textbf{Draw Style}} and
-alter the atom and bond radii.
-
-You can select from the the list of \textit{representations} you have 
-already created
-by clicking on the list under the \mbox{\textbf{Create Rep}} button.
-(Double-clicking temporarily hides a \textit{representation} from view.)
-  %(You can also temporarily hide \textit{representations} by double-clicking 
-  % on them in the list of selections below the \mbox{\textbf{Create Rep}} 
-  % button.)
-
-Again, each \textit{representation} is usually assigned to
-a different subset of atoms from the system.
-To specify the atoms in each \textit{representation}, 
-click on the \mbox{\textbf{Selections}} tab.
-By default ``all''
-atoms are selected, however you can select atoms according to atom 
-\textbf{type}, \textbf{index}, \textbf{molid}, 
-\textbf{charge}, \textbf{mass}, \textbf{x}, \textbf{y}, \textbf{z}.
-This will limit the current display settings to a 
-subset of the atoms/bonds present in your system.
-When selecting atoms, you can use complex boolean expressions 
-(containing one or more \textit{and} and \textit{or} operators 
-and parenthesis).
-For more information and some examples, 
-see \url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node19.html}
-and
-\url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node87.html#ug:topic:selections}.
-
-  %You can select from the list of \textit{representations} you have created 
-  %You can selecting different atoms in each \textit{representation}
-  %as explained below.
-
-\textit{\textbf{Note:}}
-In VMD/topotools, 
-the \textbf{type}, \textbf{index}, and \textbf{molid} 
-properties of each atom correspond 
-to the \textit{@atom}, \textit{\$atom}, and \textit{\$mol} 
-variables for each atom in moltemplate.
-  %associated with each atom in the ``Data Atoms'' section of your LT files.
-Unfortunately, VMD does not understand moltemplate variable naming syntax
-(discussed in section \ref{sec:variables}). 
-Instead, in VMD, variables must be 
-specified by their numeric equivalents. 
-You can determine these numbers by reading the 
-\textit{output\_ttree/ttree\_assignments.txt} file.
-(See section \ref{sec:ttree_assignments} for details.)
-That file contains a table containing a list of the
-numbers assigned to each \textit{@atom} (type), \textit{\$atom} (id),
-and \textit{\$mol} (molecule-id) variable.
-
-
-
-
-
-\subsection{Visualizing periodic boundaries}
-\label{sec:vmd_pbc}
-To view the periodic box boundaries, 
-select the \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} menu,
-and in the \textit{Tk Console} window, enter:
-\begin{verbatim}
-pbc box
-\end{verbatim}
-Note that the molecules in your system might not lie inside this box.
-You can \textit{wrap} them inside the box using this command:
-\begin{verbatim}
-pbc wrap -compound res -all
-\end{verbatim}
-You may wish to center the box around a molecule.  There are several ways to
-do this.  You can move the box manually this way:
-\begin{verbatim}
-pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-pbc box -shiftcenterrel {0.0 0.15 0.0}
-\end{verbatim}
-This will shift the position of the box by 15\% in the Y direction.
-(Distances are measured in units of box-length fractions, not Angstroms.)
-
-\textit{(Advanced usage: if you have a solute whose atoms are all 
-of type ``1'', surrounded by a solvent of atoms of type ``2''
-then you can also try this to center the box around it using: 
-``pbc wrap -sel type=1 -all -centersel type=2 -center com''.
-The ``1'' and ``2'' are the @atom type numbers assigned by moltemplate.
-This can be found in the output\_ttree/ttree\_assignments.txt file.
-If you are viewing a trajectory, then this will modify the appearance
-of every step in the trajectory, centering the box around the solute atoms.)}
-
-For more details visualizing periodic-boundaries, visit:
-\url{http://www.ks.uiuc.edu/Research/vmd/plugins/pbctools}
-
-To prevent atom overlap, you should also check if your periodic boundary 
-conditions are too small.  
-To do that:
-\begin{list}{}
-\item a) select \mbox{\textit{Graphics}$\rightarrow$\textit{Representations}}
-menu option
-\item b) click on the "Periodic" tab, and 
-\item c) click on the 
-         \textbf{+x}, \textbf{-x}, 
-         \textbf{+y}, \textbf{-y}, 
-         \textbf{+z}, \textbf{-z},
-         and \textbf{self} checkboxes.
-\end{list}
-
-When doing so, inspect the system to make sure the atoms which appear 
-occupy non-overlapping volumes in space.
-
-
-
-\section{Advanced moltemplate.sh Usage}
-\label{sec:ttree_man_page}
-
-
-moltemplate.sh has several optional command line arguments.
-These are explained in below:
-
-\begin{verbatim}
-Usage:
-
-moltemplate.sh [-atomstyle style] \
-               [-pdb/-xyz/-raw coord_file] \
-               [-a assignments.txt] file.lt
-
-Optional arguments:
-
--atomstyle style  By default, moltemplate.sh assumes you are using the "full"
-                atom style in LAMMPS.  You can change the atom style to "dipole"
-                using -atomstyle dipole.  If you are using a hybrid style, 
-                you must enclose the list of styles in quotes.  For example:
-                -atomstyle "hybrid full dipole"
-                For custom atom styles, you can also specify the
-                list of column names manually (enclosed in quotes):
-                -atomstyle "molid x y z atomid atomtype mux muy muz"
-                Be careful to enclose the entire list in quotes(").
-
--raw raw_file   The raw_file file should contain the atomic coordinates in RAW format.
-                RAW files are simple 3-column ASCII files containin the coordinates
-                for the atoms in the system. (One line per atom, 3 numbers per line.
-                The atoms must appear in the same order in the data file.)
--xyz xyz_file   An xyz_file argument should be supplied as an argument
-                following "-xyz".
-                This file should contain the atomic coordinates in xyz format.
-                (The atoms must appear in the same order in the data file.)
-
--pdb pdb_file   The pdb_file file should contain the atomic coordinates in PDB format.
-
-                This file should contain one ATOM or HETATM record per atom.  Atoms
-
-                are sorted by chainID, resID, insertCode, atomID (in that order).
-                This order must match the order the atoms appear in the data file.
-
-                If the PDB file contains periodic boundary box information 
-                (IE., a "CRYST1" record), this information is also copied 
-                to the LAMMPS data file.  
-                (Support for triclinic cells is experimental as of 2014-12-09.
-                Other molecular structure formats may be supported later.
--a "@atom:x 1"
--a assignments.txt
-                The user can customize the numbers assigned to atom, bond,
-                angle, dihedral, and improper types or id numbers by using
-                   -a "VARIABLE_NAME VALUE"
-                for each variable you want to modify.  If there are many
-                variables you want to modify, you can save them in a file
-                (one variable per line).  For an example of the file format
-                run moltemplate.sh once and search for a file named
-                "ttree_assignments.txt".  (This file is often located in
-                the "output_ttree/" directory.) Once assigned, the remaining
-                variables in the same category will be automatically assigned
-                to values which do not overlap with your chosen values.
--b assignments.txt
-                "-b" is similar to "-a". However, in this case, no attempt 
-                is made to assign exclusive (unique) values to each variable.
--nocheck
-               Normally moltemplate.sh checks for common errors and typos and
-               halts if it thinks it has found one.  This forces the variables
-               and categories as well as write(file) and write_once(file) 
-               commands to obey standard naming conventions.  The "-nocheck"
-               argument bypasses these checks and eliminates these restrictions.
--checkff
-                This cause moltemplate.sh to check to make sure that there
-                are valid angle and dihedral interactions defined for every
-                3 or 4 consecutively bonded atoms in the system
-                (defined in "Angles/Dihedrals By Type").
-\end{verbatim}
-
-\subsection{Manual variables assignment (``-a'' or ``-b'')}
-\label{sec:manual_assignment}
-
-It is possible to manually customize the values assigned 
-to the atom types (or to any other ttree-style variables).
-  %Create a new file ("new\_assignments.txt" in the example below) 
-  %containing the list of atom types you want to modify, 
-  %and the numbers you want to assign them.
-  %(This is a two-column file which mimics the contents 
-  %of the ``ttree\_assignments.txt'' file explained below.)
-For example, consider the the ``spce.lt'' file shown earlier.
-This file defines a single water molecule with two atom types
-(hydrogen and oxygen).
-Typically the ``O'' atom type is normally assigned to the integer ``1'',
-and ``H'' would be assigned to ``2''.
-This is because ``O'' appears before ``H'' in that file.
-If you wanted to swap the order, you could swap the order
-in which they first appear.
-
-Alternately you can specify the atom assignments directly 
-using one or more ``-a'' flags followed by a quoted assignment string:
-\begin{verbatim}
-moltemplate.sh -a '@atom:SPCE/O 2' system.lt
-\end{verbatim}
-This assigns the oxygen atom type to ``2''.
-Note that quotes are necessary around the '@atom:SPCE/O 2' string, 
-which is a single argument.
-(Also note that it is necessary to include SPCE/ before 
-  %the ``H'' and 
- the O, 
- because in that example, 
-  %these atoms 
- this atom
- appeared (and 
-  %were 
- was
- thus defined) inside the SPCE molecule's environment.
- Alternately, if 
-  %they 
- it
- had been defined outside, globally, 
- then you could refer to 
-  %them 
- it
- using 
-  %``@atom:H'', or 
- ``@atom:O'')
-
-Variables need not be assigned to numbers.
-If for some reason, you want to substitute ``a string'' everywhere 
-this atom type appears, you would do it this way:
-\begin{verbatim}
-moltemplate.sh -a '@atom:SPCE/O "a string"' system.lt
-\end{verbatim}
-
-Multiple assignments can be made by using multiple ``-a'' flags:
-\begin{verbatim}
-moltemplate.sh -a '@atom:SPCE/O 2'  -a '@atom:SPCE/H 1' system.lt
-\end{verbatim}
-However if you have a large number of assignments to make, 
-it may be more convenient to store them in a file.  
-You can create a two-column text file (for example ``new\_assignments.txt'')
-and run moltemplate this way:
-\begin{verbatim}
-moltemplate.sh -a new_assignments.txt system.lt
-\end{verbatim}
-The contents of the ``new\_assignments.txt'' file in this example would be:
-\begin{verbatim}
-@atom:SPCE/O  2
-@atom:SPCE/H  1
-\end{verbatim}
-The order of lines in this file does not matter.
-
-
-  %\subsubsection*{Using ``-pdb'' and ``-a'' together}
-  %If you are using the ``-pdb'', ``-xyz'', or ``-raw'' flags, 
-  %these must appear first. 
-  %The the ``-a'' (and ``-b'') flags must appear 
-  %\textit{at the end} of the argument list
-  %(but before the ``.lt'' file).
-  %For example:
-  %\begin{verbatim}
-  %moltemplate.sh -pdb file.pdb -a '@atom:SPCE/O 2' system.lt
-  %\end{verbatim}
-
-\subsubsection*{Assigning \$angle, \$dihedral, \$improper variables}
-In general any kind of variable can be assigned this way (not only atom types),
-including \$mol, \$bond, @bond, @angle, \$angle, ...
-as well as user-defined variable type.
-\textit{Caveat: The only occasional exceptions are the
-\$angle, \$dihedral, \$improper variables.}
-(When ``Angles By Type'' interactions are selected by the user,
-and mixed with regular ``Angles'',
-all of the \$angle variables are automatically generated.  
-  %The user does not have the freedom to assign any \$angle variables.
-The same is true for ``Dihedrals By Type'' and ``Impropers By Type''.
-See section \ref{sec:nbody_by_type_utility} for an explanation of 
-``By Type'' interactions.)
-
-
-Angles, dihedrals, and impropers interactions are automatically generated, and 
-in this case the user does not have the freedom to assign these variables.
-  %``write('Data Angles By Types')'', 
-  %``write('Data Dihedrals By Types')'', or 
-  %``write('Data Angles By Types')''
-
-\subsubsection*{The ``-b'' flag}
-Note that when using the ``-a'' flag above, care will be taken to 
-insure that the assignment(s) are exclusive. 
-None of the atom types (other than @atom:SPCE/O) will be assigned ``2''. 
-(For this reason, using the ``-a'' flag to change the atom type 
- assignments can, in principle, alter the numbers assigned 
- other atom types, or variables.)
-  %in the same category.) 
-This usually the desired behavior. 
-However suppose, for some reason, that you wanted to 
-force a variable assignment, so that other 
-variables in the same category are not effected. 
-In that case, you can use the ``-b'' flag:
-\begin{verbatim}
-moltemplate.sh -b '@atom:SPCE/O 2' system.lt
-\end{verbatim}
-Keep in mind, that in this example, this could cause other atom-types 
-(for example ``@atom:SPCE/H'') to be assigned to overlapping numbers. 
-   %For this reason, the ``-b'' flag is usually used only for 
-   %custom user-defined variable categories
-   %(such as the ``\$monomerid'' counter example described 
-   %in section \ref{sec:custom_categories}).
-
-
-\subsubsection*{The ``ttree\_assignments.txt'' file}
-\label{sec:ttree_assignments}
-Generally, after running moltemplate.sh, a ``ttree\_assignments.txt'' 
-file will be created (or updated if it is already present) 
-to reflect any changes you made.  
-(This file is usually located in the ``output\_ttree/'' directory.
- It can also be located the current directory ``./''.)
-You can always check this to make sure that the atom types
-(or any other ttree variables) were assigned correctly.
-
-The ``ttree\_assignments.txt'' file has the same format 
-as the ``new\_assignments.txt'' file example above.
-
-\textit{Note:} In both files, an optional slash, ``/'', 
-      may follow the ``@'' or ``\$'' characters, 
-      as in ``@/atom:SPCE/O''. 
-(This slash is optional and indicates
-the environment in which the counter is defined.
-The ``@atom'' counter is defined globally.
-The ``\$resid'' counter example described 
-in section \ref{sec:custom_categories} is not.)
-
-\textit{Bug-warning: Using the ``delete'' command 
-may cause some of the instance variables
-(specifically the \$atom, \$mol, \$bond, \$angle, \$dihedral, 
-and \$improper variables)
-to be numbered incorrectly.  
-However static variables (beginning with @) should always be accurate.
--Andrew 2013-4-07.}
-
-
-\subsubsection*{lttree.py and ttree.py also accept ``-a'' and ``-b'' flags}
-If for some reason, you are using ``lttree.py'' or ``ttree.py'' 
-instead of ``moltemplate.sh'', then the ``-a'' and ``-b'' flags explained 
-here also work with these scripts.  They are not specific to moltemplate.sh.
-
-
-
-
-\subsection{Customizing the counting method using \textit{category}}
-\label{sec:custom_categories}
-Variables in ``.lt'' files are assigned to integers by default,
-starting with 1, and incrementing by 1.
-This can be overridden using the ``category'' command.
-For example, to create a new variable category named ``distance''
-which starts at $0$ and increments by $0.5$, 
-you would include this command in your LT file:
-\begin{verbatim}
-category $distance(0.0, 0.5)
-\end{verbatim}
-(This command should \textit{not} be used with traditional counter categories
- like 
-\textit{\$atom, \$bond, \$angle, \$dihedral, \$improper, \$mol, 
-@atom, @bond, @angle, @dihedral,} and \textit{@improper}.)
-
-  %\subsection{Combining files together}
-  %\label{sec:combining_data_files}
-  %This is useful if you are combining data files from two systems together. 
-  %For example if a previous system contains 
-  %317982 atoms, 292106 bonds, 275790 angles, 
-  %259474 dihedrals, and 7520 impropers,
-  %then the next time you run moltemplate, you would insert the following text 
-  %at the beginning of your LT file (system.lt)
-  %\begin{verbatim}
-  %category $atom(317983, 1)
-  %category $bond(292107, 1)
-  %category $angle(275791, 1)
-  %category $dihedral(259475, 1)
-  %category $improper(7521, 1)
-  %\end{verbatim}
-  %This will avoid overwriting the settings for these 
-  %atoms, bonds, angles, dihedrals, and impropers in the previous system.
-  %The corresponding ``Atoms'', ``Bonds'', ``Angles'', ``Dihedrals'', 
-  %and ``Impropers'' from the new DATA file can be directly appended to 
-  %same sections from the old DATA file.  
-  %(Note that the temporary files in the ``output\_ttree/'' 
-  %with names like ``Data Atoms'', ``Data Bonds'', ``Data Angles'', ..., 
-  %contain only the text from these sections and should make this task easier.
-  %See section \ref{sec:output_ttree}.
-  %If you need help to combine a large number of systems together, 
-  %contact \includegraphics[height=0.3cm]{author_email.png} 
-  %and we can work on an automated solution.
-  %I would like to eventually see moltemplate be used for large systems.)
-
-\subsection{Creating local independent counters}
-\label{sec:cpath_simple}
-By default variables in a given category are always assigned
-to unique integers.
-This can be overridden using the ``category'' command.
-For example, you might have a variable that keeps track of
-the monomer in every polymer.
-The first monomer in a polymer is assigned ``1'',
-the second monomer, ``2'', etc, 
-\textit{regardless} of the number of polymer in your system.
-
-To do this, we can create a new variable category named ``monomerid'' which 
-is defined within the scope of each instance of the ``Polymer'' molecule:
-\begin{verbatim}
-Monomer {
-  write("Data Atoms") {
-    $atom:ca @atom:CA $monomerid:.  0.0  0.0 0.0 0.0
-    $atom:cb @atom:CB $monomerid:.  0.0  1.53 0.0 0.0
-  }
-}
-
-Polymer {
-  category $monomerid(1,1)
-  monomers = Monomer[100]
-}
-
-polymers = Polymer[10]
-\end{verbatim}
-In this example, there are 10 polymers containing 100 monomers each.
-The ``\$monomerid'' counters will be replaced with integers in the range
-$1\ldots 100$,
-(not $1\ldots 1000$, as you might expect).
-Because the ``\$monomerid'' counter is local to the 
-protein it is defined within,
-``\$monomerid'' variables in other proteins do not share the same counter,
-and can overlap.
-
-\subsection{Counting order}
-\label{sec:order}
-Most variables are assigned automatically. 
-By default static variables (@) are assigned in the order 
-they appear in the file (or files, if multiple LT files are included).
-Subsequently, instance variables (\$)
-are assigned in the order they are created during instantiation.
-However you can customize the order in which they are assigned.
-
-\subsubsection*{Ordering}
-
-LT files are parsed by moltemplate.sh/lttree.py
-in multiple stages.
-The ``write\_once()'' and ``write()'' commands are carried out 
-in the static and instance phases respectively, as explained below.
-
-\subsubsection*{The \textit{static} phase}
-
-In the ``static'' phase,
-``write\_once()'' statements are carried out in the order they are read 
-from the user's input file(s)
-(regardless of whether or not they appear in nested classes).
-Any ``include'' commands will effect this order. 
-After processing the class definitions, and carrying out 
-the ``write\_once()'' commands,
-lttree.py begins the instantiation phase.
-
-\subsubsection*{The \textit{instantiation} phase}
-
-During this phase, lttree.py makes copies of (instantiates) classes 
-which were requested by the user using the ``new'' command.
-During this stage, lttree.py also appends data 
-to files using the ``write'' command.
-(In this manual, the ``write()'' and ``new'' are called instance commands.)
-The sequence of alternating ``write()'' and ``new'' commands in the 
-order that they appear in the user's input file(s).
-``new'' commands recursively invoke any instance commands for each 
-copy of the class they create.
-  %Instantiation proceeds recursively, creating new copies of classes
-  %which appear in ``new'' statements defined within a class.
-
-  %\subsubsection{Instance variables ordering (\$)}
-  %\label{sec:order_customization}
-  %By default, variables with a \$ prefix 
-  %are assigned in exactly the same order 
-  %that the ``write()'' commands are carried out
-  %(as described above).
-  %
-  %\subsubsection*{The ``-order-dfs'' command}
-  %\textit{(This is an experimental feature as of 2012-2-13.)}
-  %However, if the ``-order-dfs'' command line option is selected, 
-  %then instance variables (\$) are counted in the order they appear 
-  %in the tree of instantiated classes (IE. the ``instance tree''), with only 
-  %secondary regard to the order of the ``write'' commands that created them.  
-  %Specifically, this means that the lowest numbers are assigned 
-  %to ordinary variables defined outside any class definitions
-  %(a.k.a. ``global instance frame'').
-  %Attention is then turned to the variables belonging to 
-  %the first class which is instantiated, 
-  %  %(IE. using the ``new'' command).
-  %and numbers are then assigned to these variables.
-  %Whenever a class contains any sub-instances, 
-  %the variables in that sub-instance are assigned to numbers, recursively.
-  %(In other words, when deciding variable order, 
-  % the tree of instantiated classes is traversed 
-  % with a depth-first-search order.)
-  %Static variables (@) are effected in a similar way (see below).
-  %  %This method of ordering pays no attention to the the order that 
-  %  %``write()'' commands would be executed, and the counting order is different.
-  %(For reference, this is also the order that variables are 
-  % listed in the ``ttree\_assignments.txt'' file.)
-
-  %\subsubsection*{The ``-order-file'' command}
-  %\textit{(This is an experimental feature as of 2012-2-13.)}
-  %If ``-order-file'' command line option is selected, 
-  %then instance variables (\$) are primarily sorted 
-  %according to the position that the variable first 
-  %appears in the user input files.
-  %Position in the instance tree (as described above)
-  %is used as a secondary sorting criteria.
-  %After sorting, variables are then assigned 
-  %to numbers in the order they have been sorted.
-  %This will not match the order that the 
-  %``write()'' commands are carried out by lttree.py.
-
-
-%\subsubsection*{Static variable ordering (@)}
-%
-%By default, static @ variables are assigned in the order that 
-%they appear in the user's input file 
-%(after any ``include'' commands have been carried out). 
-%This is true regardless of whether they appear in 
-%``write()'' or ``write\_once()'' commands,
-%and whether they appear in nested classes.
-%If ``-order-dfs'' is selected, then static @ variables are defined 
-%in the order they appear in the tree,
-%with variables defined in the outermost nested class, 
-%(the global class named ``/'') define first.
-%If this option is selected then static variables defined in 
-%``write\_once()'' commands are assigned to numbers first
-%before any variables in ``write()'' command are processed.
-%(Position in the input file is used as a secondary sort criteria.)
-%On the other hand, the ``-order-file'' command line option 
-%(described above) does not modify the numeric ordering of static variables 
-%(because they are ordered according to file position by default).
-
-Again, the counting of instance variables (prefixed by ``\$'') 
-does not interfere with static variable assignment.
-For example ``@atom:x'' and ``\$atom:x'' 
-correspond to different variables and 
-belong to different variable categories
-(``@atom'' and ``\$atom'')
-and they are assigned to numerical values independently.
-
-
-
-\section{Using \textit{lttree.py} or \textit{ttree.py} directly}
-\subsection*{(bypassing moltemplate.sh)}
-\label{sec:ttree}
-
-``moltemplate.sh'' is only a simple script which invokes ``lttree.py'', 
-and then combines the various output files generated by lttree.py into a 
-single LAMMPS input script and a data file, along with coordinate data.
-``lttree.py'' then invokes ``ttree.py''.
-``ttree.py'' lacks the ability to read or generate coordinates, but 
-is otherwise nearly identical to ``lttree.py'' and ``moltemplate.sh''.
-
-If in the future moltemplate.sh no longer works with some new, recently added 
-LAMMPS feature, you can bypass moltemplate.sh and run lttree.py
-or ttree.py directly.
-Everything moltemplate.sh does can essentially be done by hand with
-a unix shell and a text editor.  This procedure is outlined below.
-
-
-\subsection{First run ttree.py}
-
-The syntax for running ``ttree.py'' is identical to the syntax for running
-moltemplate.sh.  The moltemplate.sh syntax is explained above.
-
-Unfortunately, ttree.py does not understand the -pdb, -xyz, or -raw arguments
-for processing coordinate data.  If you run ``ttree.py'' directly, then you
-must extract the coordinate data from these files yourself and insert it into 
-your lammps input files manually.  This is explained below.
-
-Example:
-Go to the examples/waterSPCE/ directory and run:
-
-ttree.py system.lt
-
-This will prepare LAMMPS input files for a system of 32 water molecules.
-(In this example, we are using the ``SPCE'' water model.)
-
-Running the command above will probably create the following files:
-``Data Atoms''  (The ``Atoms'' section of a LAMMPS data file, w/o coordinates)
-``Data Bonds''  (The ``Bonds'' section of a LAMMPS data file)
-``Data Angles'' (The ``Angles'' section of a LAMMPS data file)
-``Data Masses'' (The ``Masses'' section of a LAMMPS data file)
-``In Init''   (The ``Initialization'' section of a LAMMPS input script.)
-``In Settings'' (The ``Settings'' section of a LAMMPS input script, which typically
-            contains force-field parameters, group defs, and constraints)
-``Data Boundary''    (The ``Periodic Boundary Conditions'' section of a LAMMPS data file.)
-``ttree\_assignments.txt'' (Variable assignments. See ``customization'' section.)
-
-
-This data can be easily combined into a single LAMMPS data file and a 
-single lammps input script later on, using a text editor, or the unix
-``cat'' and ``paste'' commands.
-
-It may also create these files:
-``Data Angles By Type'',
-``Data Dihedrals By Type'',
-``Data Impropers By Type''.
-These files tell moltemplate how to automatically generate bonded-interactions
-by atom and bond type.  They must be converted to lists of 
-angles, dihedrals, and impropers, using the ``nbody\_by\_type.py'' utility
-  %(and stored in files named 
-  % ``Data Angles'' ``Data Dihedrals'' and ``Data Impropers''),
-(as explained in appendix \ref{sec:nbody_by_type}).
-
-
-\subsection{Then create a LAMMPS data file}
-
-Create a new file (``system.data'' in this example), 
-and paste the following text into it:
-
-\subsubsection*{Create the ``header'' section}
-Example:
-\begin{verbatim}
-LAMMPS Description
-
-     96  atoms
-     64  bonds
-     32  angles
-     0  dihedrals
-
-     2  atom types
-     1  bond types
-     1  angle types
-     0  dihedral types
-
-  0.000000   9.043    xlo xhi
-  0.000000   15.663   ylo yhi
-  0.000000   7.361    zlo zhi
-\end{verbatim}
-If you use ttree.py, will have to count the number of 
-atoms, bonds, and atom types, bond types etc. yourself.
-
-Note: the numbers in the ``xlo xhi''  ``ylo yhi'' ``zlo zhi'' lines determine the 
-simulation box size, and will vary from system to system.
-If ttree created a file named ``Data Boundary'', you can copy this information from there.
-(Triclinic cells have a fourth line containing the ``xy xz yz'' parameters.)
-(If you have a .PDB file, these boundary box numbers are in the ``CRYST1'' 
-line near the beginning of the file.)
-
-
-Once you've created the ``header'' section of the data file, 
-paste the other sections to the end of your  LAMMPS data file
-(with the appropriate section headings and blank lines).
-\begin{verbatim}
-echo "" >> system.data
-echo "Atoms" >> system.data
-echo "" >> system.data
-cat "Data Atoms" >> system.data
-echo "" >> system.data
-echo "Bonds" >> system.data
-echo "" >> system.data
-cat "Data Bonds" >> system.data
-echo "" >> system.data
-echo "Angles" >> system.data
-echo "" >> system.data
-cat "Data Angles" >> system.data
-echo "" >> system.data
-echo "Masses" >> system.data
-echo "" >> system.data
-cat "Data Masses" >> system.data
-echo "" >> system.data
-\end{verbatim}
-
-Depending on your system, you may also have these files as well:
-``Data Dihedrals''
-``Data Impropers''
-``Data Bond Coeffs''
-``Data Angle Coeffs''
-``Data Dihedral Coeffs''
-``Data Improper Coeffs''. 
-If so, then then append them to the end of your data file as well.
-(There are numerous other optional sections for ``class2'' force-fields.
- Exotic atom styles also require their own sections 
- such as ``lines'' ``ellipsoids'' and ``triangles''.
- Consult the LAMMPS documentation for details on these as well.)
-
-
-\subsection{Now create the LAMMPS input script}
-
-\begin{verbatim}
-echo "include \"In Init\"" > system.in
-echo "read_data system.data" >> system.in
-echo "include \"In Settings\"" >> system.in
-\end{verbatim}
-Lastly, you have to worry about supplying the atomic coordinates.
-(Unlike moltemplate, ttree.py does not handle atom coordinates.)
-
-The following commands are useful for extracting coordinates from PDB or XYZ
-files and converting them to LAMMPS input script commands:
-
-\subsection{Extract coordinates}
-To extract coordinates from a .PDB file (``file.pdb''), use:
-
-\begin{verbatim}
-awk '/^ATOM  |^HETATM/{print substr($0,31,8) \
-                          " "substr($0,39,8) \
-                          " "substr($0,47,8)}' \
-    < file.pdb \
-    > tmp_atom_coords.dat
-\end{verbatim}
-\textit{(Note: There should be two spaces following the word ``ATOM'' above.)}
-%between ``ATOM'' and ``$|$\textasciicircum{}HETATOM'' above.)}
-
-
-To extract coordinates from an XYZ file (``file.xyz''), use:
-\begin{verbatim}
-awk 'function isnum(x){return(x==x+0)} \
-     BEGIN{targetframe=1;framecount=0} \
-     {if (isnum($0)) {framecount++} else \
-      {if (framecount==targetframe) { \
-       if (NF>0) { \
-        if ((NF==3) && isnum($1)) { \
-         print $1" "$2" "$3} \
-        else if ((NF==4) && isnum($2)) { \
-         print $2" "$3" "$4} }}}}' \
-    < file.xyz \
-    > tmp_atom_coords.dat
-\end{verbatim}
-
-\subsection{Convert the coordinate file to LAMMPS input script format}
-
-\begin{verbatim}
-awk '{if (NF>=3) { \
-      natom++; print "set atom "natom" x "$1" y "$2" z "$3" "}}' \
-    < tmp_atom_coords.dat \
-   >> system.in.coords
-\end{verbatim}
-Finally import ``system.in.coords'' in your lammps input script using:
-\begin{verbatim}
-echo "include \"system.in.coords\"" >> system.in
-\end{verbatim}
-
-
-\section{Using the \textit{nbody\_by\_type.py} utility}
-\subsection*{(bypassing moltemplate.sh)}
-\label{sec:nbody_by_type_utility}
-
-moltemplate.sh uses the ``nbody\_by\_type.py'' utility 
-to generate many-body interactions between bonded atoms
-by atom type.
-In the event that moltemplate.sh crashes or is not up-to-date with LAMMPS,
-you can assign interactions by type by manually invoking nbody\_by\_type.py
-yourself.
-
-
-As an example, the following command will generate a file ``Angles''
-containing lines of text which should eventually be pasted into the ``Angles''
-section of a LAMMPS data file:
-\begin{verbatim}
-nbody_by_type Angles \
-    -atoms "Data Atoms" \
-    -bonds "Data Bonds" \
-    -subgraph "nbody_Angles.py" \
-    -nbodybytype "Data Angles By Type" \
-    > "Data Angles"
-\end{verbatim}
-
-For dihedral or improper interactions, repeat the command above, and 
-replace ``Angles'' with ``Dihedrals'', or ``Impropers'' everywhere.
-
-\textit{Note:
-The above instructions work assuming that you do not use any 
-wildcard characters (``*'' or ``?'') 
-or regular expressions 
-in your ``Angles By Type'' section.
-If you use wildcards or regular expressions, 
-then you must run the program this way:
-}
-\begin{verbatim}
-nbody_by_type Angles \
-    -atoms "Data Atoms.template" \
-    -bonds "Data Bonds.template" \
-    -subgraph "nbody_Angles.py" \
-    -nbodybytype "Data Angles By Type.template" \
-    > "Data Angles.template"
-\end{verbatim}
-\textit{
-Afterwards, you must then replace each variable in the 
-``Angles.template'' file with the appropriate integer 
-before you copy the contents into the LAMMPS data file.
-(The ttree\_render.py program may be useful for this.
- Open the moltemplate.sh file with a text editor to 
- see how this was done.)
-}
-
-Note that ``Data Atoms'', and ``Data Bonds'' refer to files which are normally
-created by ``ttree.py'' or ``lttree.py'' which
-contain atom and bond data in LAMMPS data file format, respectively.
-Similarly ``Data Angles By Type'' refers to a file 
-containing instructions for how to automatically generate angles by atom type.
-(Again, this would typically be generated by running ``ttree.py'' or 
- ``lttree.py'' on an LT file containing a block of text wrapped 
- inside a ``write\_once('Data Angles By Type')'' command.)
-
-Note: if you already have existing ``Data Angles'', you can add them to 
-the list of angle interactions created by nbody\_by\_type.py.
-
-\begin{verbatim}
-nbody_by_type Angles \
-    -atoms "Data Atoms" \
-    -bonds "Data Bonds" \
-    -subgraph "nbody_Angles.py" \
-    -nbodyfile "Data Angles" \
-    -nbodybytype "Data Angles By Type" \
-    > extra_Angles.tmp
-cat extra_Angles.tmp "Data Angles" > new_Angles
-mv -f new_Angles "Data Angles"
-rm -f extra_Angles.tmp
-\end{verbatim}
-
-
-\subsection{Usage}
-For reference, the complete man page for the ``nbody\_by\_type.py''
-command is included below.
-\begin{verbatim}
-    nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    nbody_by_type.py X < old.data > new.data
-
-    --or--
-
-    nbody_by_type.py X \
-                     -atoms atoms.data \
-                     -bonds bonds.data \
-                     -subgraph "nbody_X.py" \
-                     -nbody X.data \
-                     -nbodybytype X_by_type.data
-                     > new_X.data
-
-    In both cases "X" denotes the interaction type, which 
-    is either "Angles", "Dihedrals", or "Impropers".
-    Support for other interaction types can be added by the user. See below.
-    
-    Note: The optional "-subgraph" argument allows you to customize the
-          rules used to match and generate interactions of that type.
-          It is optional, and is only useful for forcefields which
-          use non-standard dihedral or improper atom-order convetions.)
-
-    -------- Example 1 -------
-
-    nbody_by_type.py X < old.data > new.data
-
-    In this example, nbody_by_type.py reads a LAMMPS data file 
-    "orig.data", and extracts the relevant section ("Angles", 
-    "Dihedrals", or "Impropers").  It also looks a section named "X By Type",
-       (eg. "Angles By type", "Impropers By type", "Impropers By type")
-    which contains a list of criteria for automatically defining additional 
-    interactions of that type.  For example, this file might contain:
-
-    Angle By Type
-
-    7 1 2 1 * *
-    8 2 2 * * *
-    9 3 4 3 * *
-
-    The first column is an interaction type ID.
-    The next 3 columns are atom type identifiers.
-    The final 2 columns are bond type identifiers.
-    The * is a wildcard symbol indicating there is no preference for bond types
-    in this example.  (Optionally, regular expressions can also be used to
-    define a type match, by enclosing the atom or bond type in / slashes.)
-
-        The first line tells us to that there should be a 3-body "Angle" 
-    interaction of type "7" whenever an atom of type 1 is bonded to an atom
-    of type "2", which is bonded to another atom of type "1" again.
-    The second line tells us that an angle is defined whenever three atoms 
-    are bonded together and the first two are of type "2".
-    (Redundant angle interactions are filtered.)
-
-        New interactions are created for every group of bonded 
-    atoms which match these criteria if they are bonded together 
-    in the relevant way for that interaction type (as determined by
-    nbody_X.py), and printed to the standard output.  For example, 
-    suppose you are automatically generating 3-body "Angle" interactions using:
-
-    nbody_by_type Angles < old.data > new.data
-
-    The file "new.data" will be identical to "old.data", however the
-    "Angles By Type" section will be deleted, and the following lines of
-    text will be added to the "Angles" section:
-
-    394 7 5983 5894 5895
-    395 7 5984 5895 5896
-    396 7 5985 5896 5897
-     :  :   :    :    :
-    847 9 14827 14848 14849
-
-    The numbers in the first column are counters which assign a ID to 
-    every interaction of that type, and start where the original "Angles"
-    data left off (New angle ID numbers do not overlap with old ID numbers).
-    The text in the second column ("7", "9", ...) matches the text from the 
-    first column of the "Angle By Type" section of the input file.
-
-    -------- Example 2 -------
-
-    nbody_by_type.py X \
-                     -atoms atoms.data \
-                     -bonds bonds.data \
-                     -subgraph "nbody_X.py" \
-                     -nbody X.data \
-                     -nbodybytype X_by_type.data \
-                     > new_X.data
-
-    In particular, for Angle interactions:
-
-    nbody_by_type.py Angles \
-                     -atoms atoms.data \
-                     -bonds bonds.data \
-                     -subgraph "nbody_Angles.py" \
-                     -nbody angles.data \
-                     -nbodybytype angles_by_type.data \
-                     > new_Angles.data
-
-    When run this way, nbody_by_type.py behaves exactly the same way
-    as in Example 1, however only the lines of text corresponding to
-    the new generated interactions are printed, (not the entire data file).
-    Also note, that when run this way, nbody_by_type.py does not read the
-    LAMMPS data from the standard input.  Instead, it reads each section of
-    the data file from a different file indicated by the arguments following
-    the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
-
-    "Angles" is a 3-body interaction style.  So when run this way, 
-    nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
-
-Note: the atom, bond and other IDs/types in need not be integers.
-
-Note: This program must be distributed with several python modules, including:
-        nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py.  These
-      contain bond definitions for angular, dihedral, and improper interactions.
-\end{verbatim}
-
-\subsection{Custom bond topologies}
-\label{sec:nbody_by_type_custom}
-  Currently nbody\_by\_type.py can detect and generate ``Angle'' 
-and ``Dihedral'' interactions between 3 and 4 consecutively bonded atoms. 
-It can also generate ``Improper'' interactions between 4 atoms bonded 
-with a T-shaped topology (one central atom with 3 branches). 
-The nbody\_by\_type.py script imports external modules named 
-``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', and ``nbody\_Impropers.py'' 
-to help it detect angles, dihedrals, and improper interactions automatically.
-In case any new interaction types are ever added to LAMMPS, 
-it is easy to define new bonded interaction types by supplying 
-a new ``nbody\_X.py'' python modules. 
-These python files are usually only a few lines long. 
-Copy one of the existing modules 
-``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', or ``nbody\_Impropers.py'') 
-and modify it to the subgraph inside to match the bonded network 
-that you want to search for.
-
-
-
-
-
-\section{Variable syntax details}
-\label{sec:adv_variable_syntax}
-
-Counter variables have names like:
-
-\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}
-
-or
-
-@\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}
-
-(Note: All of the variable examples in this appendix can refer to either 
-static @ variables or instance \$ variables.  Both variable types obey the
-same syntax rules.  For brevity, only the instance \$ variables are shown.)
-
-All counter variables have 3 parts: 
-
-\begin{list}{}
-\item
-\textit{\textbf{cpath}}, the category scope object (which is usually omitted)
-\item
-\textit{\textbf{catname}}, the category name
-\item
-\textit{\textbf{lpath}}, the ``leaf path''. 
-               This includes the variable's name and (optionally) 
-               the location of that variable in the object tree relative 
-               to the object in which the variable is referenced
-               (the current-context object)
-\item
-\end{list}
-
-Typically the \textit{\textbf{cpath}} is omitted, 
-in which case it means that the category has global scope. 
-\textit{(This is true for all of the standard counter variable types:
-``@atom'', ``\$atom'', ``\$mol'',
-``@bond'', ``\$bond'',
-``@angle'', ``\$angle'',
-``@dihedral'', ``\$dihedral'',
-``@improper'', and ``\$improper''.)}
-However the \textit{\textbf{cpath}} can be specified 
-explicitly, as in this example: ``\$/atom:''
-(``/'' denotes explicitly that the counter has global scope).
-Another example with an explicit \textit{\textbf{cpath}} is
-the custom local counter variable named ``\$/proteins[5]/monomerid:.'' 
-(See section \ref{sec:cpath_simple}.)
-In this example, the \textit{\textbf{cpath}} is ``\$/proteins[5]'', the 
-\textit{\textbf{catname}} is ``monomerid'', 
-and the \textit{\textbf{lpath}} is ``.''.
-(In section 
-\ref{sec:cpath_simple}, 
-we never explicitly specified the \textit{\textbf{cpath}}. 
-This is a source of confusion.
-When \textit{\textbf{cpath}} is omitted,
-then the program searches up the tree for an ancestor node
-containing a category with a matching \textit{\textbf{catname}}.  Consequently
-the \textit{\textbf{cpath}} rarely ever needs to be stated explicitly.
-See section \ref{sec:variables_shorthand} for more details.)
-
-
-\subsection{General variable syntax}
-The ellipsis (``...'') commonly appears in counter variables 
-(or it is implied).  The most complex and general variable syntax is:
-
-\$\textit{\textbf{cpath}}/.../\textit{\textbf{catname}}:\textit{\textbf{lpath}}
-
-This means: find the closest ancestor of the \textit{\textbf{cpath}} object containing a category named ``\textit{\textbf{catname}}''.  This ancestor determines the category's scope.  Counter variables in this category are local to ancestors of that object.  In this usage example, \textit{\textbf{lpath}} identifies the location of the variable's corresponding ``leaf'' object
-relative to the category scope object (\textit{\textbf{cpath}}).  
-On the other hand, if the the category's scope (\textit{\textbf{cpath}})
-was not explicitly stated by the user (which is typical), 
-then the \textit{\textbf{lpath}} identifies the location of the leaf object relative to 
-the object in which the variable was referenced 
-(the current-context ``.'').
-
-\subsection{Variable shorthand equivalents}
-\label{sec:variables_shorthand}
-
-\subsubsection*{\$\textit{\textbf{catname}}:\textit{\textbf{lpath}} is equivalent to ``\$.../\textit{\textbf{catname}}:\textit{\textbf{lpath}}''}
-  %\label{sec:variables_shorthand_catname:lpath}
-This means: find the closest direct ancestor of the current object containing a category whose name matches \textit{\textbf{catname}}.  If not found, create a new category (at the global level).  \textit{This is the syntax used most frequently in LT files.}
-
-If the colon is omitted, as in \$\textit{\textbf{lpath}}/\textit{\textbf{catname}}, 
-then it is equivalent to: \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}.
-Again, in these cases, \textit{\textbf{lpath}} is a path which is relative to the object
-in which the variable was referenced.
-
-If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:.  In other words, the the leaf node is the current node, ``.''.  (This syntax is often used to count keep track of molecule ID numbers.  You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined.  In this case the name of the category is ``mol''.  As in most examples, the category object, \textit{\textbf{cpath}}, is not specified.  This means the category object is automatically global.  A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule.  As a counter-example, consider amino acid residue counters.  Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain.   However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.)  (See section \ref{sec:cpath_simple} for details.)
-
-
-
-\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...}
-\textit{(SHORTHAND equivalent)}
-  %\label{sec:variables_shorthand_catname:lpath_ellipsis}
-
-Find the category name and object corresponding to ``\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:''
-(see above)
-If \$\textit{\textbf{cpath}}/ is blank, then search for an ancestor with a category whose name matches \textit{\textbf{catname}}, as described above.
-To find the variable's corresponding ``leaf object'', start from the CURRENT object (not the category object).  If \textit{\textbf{lpath}} is not empty, follow \textit{\textbf{lpath}} to a new position in the tree.  Otherwise, start at the current object.  (An empty \textit{\textbf{lpath}} corresponds to the current object.)  From this position in the object tree search for a direct ancestor which happens to also be ``leaf object'' for some other variable which belongs to the desired category.  If no such variable is found, then ttree creates a new variable whose leaf object is the object at the \textit{\textbf{lpath}} position, and put it in the desired category.
-
-\subsubsection*{\$\textit{\textbf{lpath}}/.../\textit{\textbf{catname}} is equivalent to \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...}
-\textit{(SHORTHAND equivalent)}
-  %\label{sec:variables_shorthand_lpathSellipsisScatname}
-
-If \textit{\textbf{lpath}} is omitted, then start from the current node.
-(In the molecular examples, ``\$.../mol'' is a variable whose category name is ``mol''.  The ``leaf object'' for the variable is either the current object in which this variable was defined, OR a direct ancestor of this object which has been assigned to a variable belonging to the category named ``mol''.  In this way large objects (large molecules) can be comprised of smaller objects, without corrupting the ``mol'' counter which keeps track of which molecule we belong to.  In other words, ``\$.../mol'' unambiguously refers to the ID\# of the large molecule to which this sub-molecule belongs (regardless of however many layers up that may be).)
-
-\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}}
-  %\label{sec:variables_shorthand_cpathScatname:lpath}
-\textit{Variables in the output\_ttree/ttree\_assignments.txt file 
-        use the this syntax.}
-
-If the user explicitly specifies the path leading up to the cat node, and avoids using ``...'', then \textit{\textbf{lpath}} is interpreted relative to the category object, not the current object (however \textit{\textbf{cpath}} is interpreted relative to the current object). This happens to be the format used in the ``ttree\_assignments.txt'' file (although you can use it anywhere else in an ``.LT'' file).  In ``ttree\_assignments.txt'' file, \textit{\textbf{cpath}} is defined relative to the global object. The variables in that file always begin with ``\$/'' or ``@/''.  The slash at the beginning takes us to the global environment object (to which all the other objects belong).  (Since the variables in the ``ttree\_assignments.txt'' always begin with ``\$/'' or ``@/'', this distinction is usually not important because the category object for most variables usually is the ``global'' root object.)
-
-
-
-\bibliography{refs.bib}
-
-\end{document}
-
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diff --git a/tools/moltemplate/doc/moltemplate_manual_src/refs.bib b/tools/moltemplate/doc/moltemplate_manual_src/refs.bib
deleted file mode 100644
index fd5276aaff..0000000000
--- a/tools/moltemplate/doc/moltemplate_manual_src/refs.bib
+++ /dev/null
@@ -1,161 +0,0 @@
-@STRING{CELL="Cell"}
-@STRING{JMB="J. Mol. Biol."}
-@STRING{BIOCHEMISTRY="Biochemistry"}
-@STRING{BIOPHYSICALCHEMISTRY="Biophys. Chem."}
-@STRING{JCP="J. Chem. Phys."}
-@STRING{PNAS="Proc. Natl. Acad. Sci. USA"}
-@STRING{BIOPOLYMERS="Biopolymers"}
-@STRING{SCIENCE="Science"}
-@STRING{MMBR="Microbiol. Mol. Biol. R."}
-@STRING{NATURE="Nature"}
-@STRING{NATSTRUCTBIOL="Nat. Struct. Biol."}
-@STRING{NATBIOTECHNOL="Nat. Biotechnol."}
-@STRING{JBIOLCHEM="J. Biol. Chem."}
-@STRING{JSTRUCTBIOL="J. Struct. Biol."}
-@STRING{FOLDINGANDDESIGN="Folding and Design"}
-%@STRING{PROTSTRFUNCGEN="Prot. Str. Func. Gen."}
-@STRING{PROTSTRFUNCGEN="Proteins"}
-@STRING{PRL="Phys. Rev. Lett."}
-@STRING{TIBS="Trends in Biochem. Sci."}
-@STRING{EMBOJ="EMBO J."}
-@STRING{FEBS="FEBS Letters"}
-@STRING{FASEB="FASEB"}
-@STRING{JBIOCHEMTOXICOL="J. Biochem. Toxicol."}
-@STRING{CRBMB="Crit. Rev. Biochem. Mol. Biol."}
-@STRING{CHEMREV="Chem. Rev."}
-@STRING{ANNUREVBIOCHEM="Annu. Rev. Biochem."}
-% ------------------  books ----------------------
-
-
-@INBOOK{vanKampenBook,
-   AUTHOR="van Kampen, N. G.",
-   TITLE="Stochastic Processes in Physics and Chemistry, 2nd Edition",
-   PUBLISHER="North Holland",
-   PAGES={96--127},
-   MONTH="July",
-   DAY="1",
-   YEAR=2001
-}
-
-
-@ARTICLE{LAMMPS,
-   AUTHOR="S. Plimpton", 
-   TITLE="Fast Parallel Algorithms for Short-Range Molecular Dynamics", 
-   JOURNAL="J. Comp. Phys.", 
-   VOLUME=117,
-   PAGES={1--19},
-   YEAR="1995",
-   NOTE={\url{http://lammps.sandia.gov/}}
-}
-
-
-@ARTICLE{packmol,
-  AUTHOR="Martínez, L. and Andrade, R. and Brigin, E. G. and Martínez, J. M.",
-  TITLE="Packmol: A package for building initial configurations for molecular dynamics simulations.",
-  JOURNAL="J. Comp. Chem.",
-  VOLUME=30,
-  NUMBER=13,
-  PAGES={2157--2164},
-  YEAR=2009,
-  NOTE={\url{http://www.ime.unicamp.br/~martinez/packmol/}}
-}
-
-
-%% The primary VMD citation, should be used by all publications using VMD
-@article{VMD,
-  author={William Humphrey and Andrew Dalke and Klaus Schulten},
-  title={{VMD} -- {V}isual {M}olecular {D}ynamics},
-  journal={Journal of Molecular Graphics},
-  year=1996,
-  volume=14,
-  pages={33-38},
-  tbstatus={Published.},
-  techrep={},
-  tbreference={222},
-  NOTE={\url{http://www.ks.uiuc.edu/Research/vmd}}
-}
-
-%% Interactive Molecular Dynamics, cited by papers doing IMD simulations
-@inproceedings{VMDIMD,
-  author={John Stone and Justin Gullingsrud and Paul Grayson and Klaus Schulten},
-  title={A System for Interactive Molecular Dynamics Simulation},
-  booktitle={2001 ACM Symposium on Interactive 3D Graphics},
-  publisher={ACM SIGGRAPH},
-  address={New York},
-  editor={John F. Hughes and Carlo H. S\'equin},
-  pages={191-194},
-  year={2001},
-  note={},
-  tbreference={304},
-  tbstatus={Published.},
-  annote={This symposium took place between March 19-21, 2001. {ISBN} 1-58113-292-1.}
-}
-
-@MISC{topotools,
-  AUTHOR="Axel Kohlmeyer",
-  TITLE="{The TopoTools VMD plugin}",
-  HOWPUBLISHED={\url{http://sites.google.com/site/akohlmey/software/topotools/}}
-}
-
-
-@MISC{pizzapy,
-  AUTHOR="Steve Plimpton",
-  TITLE="{The Pizza.py toolkit}",
-  HOWPUBLISHED={\url{http://www.cs.sandia.gov/~sjplimp/pizza.html}}
-}
-
-
-@ARTICLE{TraPPE,
-  AUTHOR="Marcus G. Martin and J. Ilja Siepmann",
-  TITLE="Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes",
-  JOURNAL="J. Phys. Chem. B",
-  VOLUME=102,
-  NUMBER=14,
-  PAGES={2569--2577},
-  YEAR=1998
-}
-
-
-@ARTICLE{Raviv++SafinyaBiophysJ2007,
-   AUTHOR="Uri Raviv and Toan Nguyen and Rouzbeh Ghafouri and Daniel J. Needleman and Youli Li and Herbert P. Miller and Leslie Wilson and Robijn F. Bruinsma and Cyrus R. Safinya",
-   TITLE="Microtubule Protofilament Number Is Modulated in a Stepwise Fashion by the Charge Density of an Enveloping Layer",
-   JOURNAL="Biophys. J.",
-   VOLUME=92,
-   NUMBER=1,
-   PAGES={278--287},
-   YEAR="2007",
-   MONTH={January},
-   DAY={1}
-}
-
-
-@ARTICLE{Raviv++SafinyaPNAS2005,
-   AUTHOR="Uri Raviv and Daniel J. Needleman and Youli Li and Herbert P. Miller and Leslie Wilson and Cyrus R. Safinya",
-   TITLE="Cationic liposome-microtubule complexes: Pathways to the formation of two-state lipid-protein nanotubes with open or closed ends",
-   JOURNAL="Proc. Natl. Acad. Sci. USA",
-   VOLUME=102,
-   NUMBER=32,
-   PAGES={11167--11172},
-   YEAR="2005",
-   MONTH={August},
-   DAY={9}
-}
-
-@ARTICLE{Berendsen++StraatsmaJPhysChem1987,
-   AUTHOR="H. J. C. Berendsen and J. R. Grigera and T. P. Straatsma",
-   TITLE="The Missing Term in Effective Pair Potentials",
-   JOURNAL="J. Phys. Chem.",
-   VOLUME=91,
-   NUMBER=24,
-   PAGES={6269--6271},
-   YEAR="1987",
-}
-
-
-@ARTICLE{Klimov+ThirumalaiPRL1997,
-   AUTHOR="Klimov, D. K. and Thirumalai, D.",
-   JOURNAL="Phys. Rev. Lett.",
-   VOLUME=79,
-   PAGES={317--320},
-   YEAR="1997"
-}
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diff --git a/tools/moltemplate/doc/utils/docs_dump2data.txt b/tools/moltemplate/doc/utils/docs_dump2data.txt
deleted file mode 100644
index 2a29ba38d1..0000000000
--- a/tools/moltemplate/doc/utils/docs_dump2data.txt
+++ /dev/null
@@ -1,121 +0,0 @@
-  (Rough-draft documentation for dump2data.py and raw2data.py)
-
-   ---- Description ----
-
-"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off).  However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also.
-
-   Comparison with pizza.py:
-This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it.  If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri").  Unlike "dump2data.py", pizza.py is maintained by the lammps team:
-http://pizza.sandia.gov/doc/Manual.html
-
-   ----- General Usage -----
-
-General usage:
-
-dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -multi -center -scale x  -atomstyle style]  < DUMP_FILE > OUTPUT_FILE
-
-    ----- examples -----
-
-   If your LAMMPS dump file is named "traj.lammpstrj", you can
-extract the coordinates this way:
-
-dump2data.py -xyz < traj.lammpstrj > traj.xyz
-
-This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid).  If there are multiple frames in the trajectory file, it will concatenate them together this way:
-
-8192
-LAMMPS data from timestep 50000
-1 -122.28 -19.2293 -7.93705
-2 -121.89 -19.2417 -8.85591
-3 -121.6 -19.2954 -7.20586
-:   :          :            :
-8192
-LAMMPS data from timestep 100000
-1 -121.59 -20.3273 -2.0079
-2 -122.2 -19.8527 -2.64669
-3 -120.83 -19.7342 -2.2393
-
-(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.)
-
----- optional command line arguments ---
-
-If you want to select a particular frame from the trajectory, use:
-
-dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz
-
-To select the most recent (complete) frame, use:
-
-dump2data.py -xyz -last < traj.lammpstrj > coords.xyz
-
-(If the last frame is incomplete, this script will attempt to use the previous frame.)
-
-If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way...
-
-dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz
-
-...to indicate the desired interval between frames (it must be a multiple of
-the save interval).  You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time.  (500000-1000000 in this example).
-
---- creating DATA files ---
-
-"dump2data.py" can also create lammps DATA files.  You must supply it with an existing DATA file containing the correct number of atoms and topology information.
-
-If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way:
-
-dump2data.py -t 10000 data_file < traj.lammpstrj > new_file
-
-Again, in this example, "10000" is the timestep for the frame you have selected.  You can use "-last" to select the last frame.  If you do not specify the frame you want, multiple data files may be created...
-
-Creating multiple data files:
-The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file.  Those files will have names ending in ".1", ".2", ".3", ...  (If you use the "-interval" argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.)  I can't remember if this behavior is switched on by default.  
-
-Reading simple 3-column coordinate files:
-If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates.
-
-raw2data.py -atomstyle ATOMSTYLE data_file < coords.raw  > new_data_file
-
-(where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" discussed earlier.  Warning: "raw2data.py" is not a stand-alone script.  Make sure raw2data.py is located in the same directory with dump2data.py.)
-
---- scaling and centering coordinates ---
-
--center
-  This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin.  (This script attempts to pay attention to the periodic image flags.  As such, I think this script works with triclinic cells, but I have not tested that feature carefully.)
-
--scale 1.6
-  This will multiply the coordinates by a constant (eg "1.6")  (Please email me if this fails with periodic image flags.)
-
----- limitations ----
-
-Speed.
-The program is somewhat slow, although it should be able to handle big trajectories.  If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster.
-
-triclinic cells
-  Support for triclinic cells has been added, but not tested.
-
-exotic atom_styles
-
-  This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script.
-
-By default, this script assumes you are using "atom_style full".
-If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way:
-
-dump2data.py -t 10000 \
-  -atomstyle "hybrid bond dipole" \
-  old_data_file < traj.lammpstrj > new_data_file
-
-In general, the -atomstyle argument can be any of the atom styles listed in the
-table at:
-http://lammps.sandia.gov/doc/atom_style.html
-...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles.  (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole")
-Warning: I have not tested using dump2data.py with exotic (non-point-like) atom
-styles.  (I suspect that the script will not crash, but the dipole orientations
-will not be updated.)
-
-You can also customize the order columns you want to appear in that file using -atomstyle �molid x y z atomid atomtype mux muy muz�, but again, I don't think the mux, muy, muz information in the new data file will be accurate.
-
-I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles.
-
-Again, try using pizza.py if you are simulating systems with exotic data types.
-http://pizza.sandia.gov/doc/Manual.html
-
-I hope this is useful to someone.
diff --git a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt b/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt
deleted file mode 100644
index 0e1bf1ae26..0000000000
--- a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt
+++ /dev/null
@@ -1,59 +0,0 @@
-extract_lammps_data.py is a simple script which extracts sections of text from
-a LAMMPS data file.  (Of coarse, you can accomplish the same thing with a text
-editor, but this script turns it into a one-line command.)
-
-Typical usage: 
-
-extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT
-
-This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT.
-
-More general usage:
-
-extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT
-
-The SECTION_LIST is a list of sections you want in your output file 
-(eg "EXCERPT.TXT").  Each section must be a quoted-string, and spaces 
-(not commas) should separate each section name.
-
-The optional "-n" flag negates the selection.  (Selecting instead, everything
-except the sections you listed.)
-
-Examples:
-
-extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt
-extract_lammps_data.py "Header" < FILE.DATA > Header.txt
-extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt
-
-extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \
-                       < FILE.DATA > topology.txt
-
-extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \
-                       "Dihedral Coeffs" "Improper Coeffs" \
-                       < FILE.DATA > force_field.txt
-
-
-The following section names are allowed:
-
-"Header"                   # The header section at the beginning of the file.
-"Atoms"
-"Masses"
-"Bonds"
-"Bond Coeffs"
-"Angles"
-"Angle Coeffs"
-"Dihedrals"
-"Dihedral Coeffs"
-"Impropers"
-"Improper Coeffs"
-"BondBond Coeffs"          # class2 angles
-"BondAngle Coeffs"         # class2 angles
-"MiddleBondTorsion Coeffs" # class2 dihedrals
-"EndBondTorsion Coeffs"    # class2 dihedrals
-"AngleTorsion Coeffs"      # class2 dihedrals
-"AngleAngleTorsion Coeffs" # class2 dihedrals
-"BondBond13 Coeffs"        # class2 dihedrals
-"AngleAngle Coeffs"        # class2 impropers
-"Angles By Type"           # moltemplate-specific. (not standard LAMMPS)
-"Dihedrals By Type"        # moltemplate-specific. (not standard LAMMPS)
-"Angles By Type'           # moltemplate-specific. (not standard LAMMPS)
diff --git a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt
deleted file mode 100644
index 31a0359b6d..0000000000
--- a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt
+++ /dev/null
@@ -1,206 +0,0 @@
-Explanation:
-
-   Generate a moltemplate file containing a definition of a Polymer 
-   molecule containing monomers located at the positions specified in 
-   "coords.raw" (a 3-column text file).  Monomers will be rotated so
-   that they point along the polymer axis direction (see "-dir-indices")
-   with an optional helical twist added (see "-helix").  Users can 
-   specify one or more bonds connecting each monomer to the next monomer
-   (see "-bond").  Similarly, 3-body and 4-body angular interactions between
-   atoms in different monomers can either be generated automatically 
-   (using the standard moltemplate "Angle By Type" rules) 
-   OR generated manually (using "-angle", "-dihedral", "-improper" arguments).
-
-Usage:
-
-   genpoly_lt.py  \
-      [-bond btype a1 a2] \
-      [-helix deltaphi] \
-      [-axis x,y,z] \
-      [-circular yes/no/connected] \
-      [-dir-indices ia ib] \
-      [-angle    atype a1 a2 a3 i1 i2 i3] \
-      [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \
-      [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \
-      [-monomer-name mname] \
-      [-sequence sequence.txt] \
-      [-polymer-name pname] \
-      [-inherits ForceFieldObject] \
-      [-header "import monomer.lt"] \
-      [-cuts cuts.txt] \
-      [-box paddingX,paddingY,paddingZ] \
-      < coords.raw > polymer.lt
-
-Arguments (optional):
-
-    -axis x,y,z  direction of the polymer axis in the original monomer object.
-             These three numbers (separated by commas with no spaces)
-             define the direction that the monomer subunit is pointing in.  
-             By default, the three numbers are 1 0 0 (ie, the X axis)
-
-    -helix deltaphi = Optionally, rotate each monomer around it's axis by
-             angle deltaphi (in degrees) beforehand
-
-    -circular keyword
-       keyword must be one of these:
-             "no"          The polymer is a linear chain with the two ends
-                           not connected.
-             "yes"         The polymer is a circular loop with the two ends
-                           connected pointing in similar directions.
-             "connected"   Connect the two ends together with bonds (and angles,
-                           and dihedrals, if applicable) to make a closed loop.
-                           But do not adjust the orientation of the first and 
-                           last monomers so that they point towards eachother.
-                           (Use this if you plan to simulate an "infinitely" 
-                           long polymer using periodic boundary conditions,
-                           with the two ends are connected on opposite sides.)
-
-    -dir-indices ia ib
-             The program attempts to orient each monomer in a direction that
-             the polymer is pointing.  By default, the program will
-             orient monomer i in the direction connecting the monomers before
-             and after it (monomers i-1 and i+1).  The user can override this
-             using the -dir-indices command line argument.  The ia and ib
-             arguments are integer offsets.  To point monomer i in the direction
-             connecting it to the following monomer (i+1), use -dir-indices 0 1
-	     (For circular polymers, the indices will be wrapped appropriately.)
-
-    -bond btype a1 a2
-             Add a bond between successive monomers of type btype.
-             between atoms named a1 and a2 (all three arguments are strings and
-             omit the @bond: and $atom: prefixes in moltemplate variables)
-             Multiple bonds between successive monomers can be added by having
-             "-bond bt a1 a2" appear several times in the argument list.
-             For example, double-stranded DNA can be implemented as a polymer 
-             with 2 bonds connecting separate monomers (if each "monomer 
-             corresponds to a base pair).
-
-    -angle atype a1 a2 a3 i1 i2 i3
-             Add a 3-body angle interaction between atoms a1 a2 a3 in monomers
-             i1 i2 and i3.  (The aname atype a1, a2, a3 arguments are strings 
-             containing moltemplate variable names. The standard moltemplate
-             prefixes "$angle:", "@angle:", and "$atom:" should be omitted.
-             The i1, i2, i3 arguments are integer indices indicating the monomer
-             that each atom belongs to.
-                0 corresponds to the current monomer
-                1 corresponds to the next monomer
-                2 corresponds to the following monomer, etc...
-	     (For circular polymers, the indices will be wrapped appropriately.)
-             Multiple angles per monomer can be added by having:
-             "-angle aname atype a1 a2 a3 i1 i2 i3" 
-             appear several times in the argument list.
-
-
-    -dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4
-             Add a 4-body dihedral interaction between atoms a1 a2 a3 a4 in 
-             monomers i1 i2 and i3.  (The dname dtype a1, a2, a3, a4, arguments
-             are strings containing moltemplate variable names. The moltemplate
-             prefixes "$dihedral:", "@dihedral:", and "$atom:" should be omitted
-             The i1, i2, i3, i4 arguments are integer indices indicating the
-             monomer that each atom belongs to.  (See explanation above.)
-             Multiple dihedrals per monomer can be added by having:
-             "-dihedral dname dtype a1 a2 a3 a4 i1 i2 i3 i4" 
-             appear several times in the argument list.
-
-    -improper itype a1 a2 a3 a4 i1 i2 i3 i4
-             Add a 4-body improper interaction between atoms a1 a2 a3 a4 in 
-             monomers i1 i2 and i3.  (The iname itype a1, a2, a3, a4, arguments
-             are strings containing moltemplate variable names. The moltemplate
-             prefixes "$improper:", "@improper:", and "$atom:" should be omitted
-             The i1, i2, i3, i4 arguments are integer indices indicating the 
-             that each atom belongs to.  (See explanation above.)
-             Multiple impropers per monomer can be added by having:
-             "-improper iname itype a1 a2 a3 a4 i1 i2 i3 i4" 
-             appear several times in the argument list.
-
-    -monomer-name name
-                   Name of the moltemplate object that will be created.
-                   (By default "Monomer")  Note: You can include 1 or more 
-                   coordinate transformations added to the monomer subunit
-                   before it is moved into position.  For example, it is 
-                   often useful to to use a modified version of the monomer
-                   whose initial coordinates are compressed to avoid collisions
-                   with other monomers.  To do this, use something like 
-                   "Monomer.scale(0.5,0.7,0.7)" instead of "Monomer".
-                   This typically would compress each monomer lengthwise by 0.5
-                   and 0.7 laterally. (After minimization, each monomer should
-                   expand back to its ordinary size and shape.)
-
-    -header 'some text'
-                   This is a way to add text at the beginning of the file.
-                   It was intended to be used to define the force fields and
-                   the monomer subunits you are using.  For example:
-                   -header 'import "FILE_WHICH_DEFINES_Monomer.lt"'
-
-    -sequence sequence.txt
-                   If you are building a heteropolymer this argument allows 
-                   you to specify the sequence of monomers in the polymer.
-                   Here "sequence.txt" file contains the sequence of monomers
-                   you want in your polymer.  Each line of this file should
-                   be the name of a moltemplate object for the monomer subunit
-                   you want at that location.  The number of lines in this file
-                   should match the number of lines in the coordinate file.
-                   As before, you can include coordinate transforms in each
-                   monomer's name.
-
-    -polymer-name name 
-                   Name of the moltemplate object that will be created.
-                   (By default "Polymer")
-
-    -inherits ForceFieldObject
-                   "ForceFieldObject" is the name of a moltemplate object which
-                   defines any rules for creating angles, dihedrals, impropers
-                   which you want to be generated automatically.  Hopefully
-                   this is object was defined somewhere in the file that
-                   you imported using the "-header" argument.
-
-    -cuts cut_locations.txt
-                   Cut the polymer in several places along its length.
-                   This can be useful if your goal is to create many
-                   polymers of different lenthgs.  Rather than being forced 
-                   to define a new Polymer object for each polymer, simply 
-                   cut the polymer N times along its length.  The file 
-                   "cut_locations.txt" is a text file containing a list of
-                   positive integers (one per line) indicating where you would 
-                   like the polymer to be cut.  For each integer, i, which 
-                   appears in this file, a cut is made between monomers
-                   i-1 and i (Indexing begins at 0, so a value of 1
-                   corresonds to a cut between the first and second monomers.)
-                   A separate polymer object will be created for each polymer,
-                   and an integer suffix will be added to the name, to
-                   distinguish them from eachother.  (Each of these 
-                   polymers will be part of a larger object defined by this
-                   program.  Instantiating that object will create all of the
-                   individual polymers.)
-
-    -box paddingX,paddingY,paddingZ
-                  This will cause the program to attempt to estimate the size
-                  of the smallest rectangular box which encloses all of the
-                  coordinates in the coordinate file.  The user must supply
-                  3 comma-separated numbers (no spaces) which indicate how much
-                  extra room is needed in the x,y,z directions, at both ends.
-
-
-Examples:
-
-   1) Make a simple polymer, adding "@bond:Backbone" type bonds between 
-   "$atom:c2" from each monomer with "$atom:c1" from the next monomer.
-
-   genpoly_lt.py -bond Backbone c2 c1 < crds.raw > poly.lt
-
-   2) Make a circular twisted double-stranded DNA model, treating each base-pair
-   as a monomer, and connecting each base-pair monomer with 2 bonds
-   with the next base-pair.  This is done using 2 "-bond"
-   commands connecting the "O3p_a" atom with the "P_a" atom (in strand A),
-   and the "P_b" atom with the "O3p_b" atom (from the opposite strand, B).
-
-   genpoly_lt.py -circular yes -helix 34.2857 \
-                 -header 'import "basepair.lt"   #<--defines "BasePair"' \
-                 -monomer-name "BasePair" \
-                 -polymer-name "Plasmid" \
-                 -bond Backbone O3p_a   P_a \
-                 -bond Backbone P_b   O3p_b \
-                 < dna_basepair_CM_coords.raw \
-                 > chromosome.lt
-   If you want to control the sequence of the polymer, replace the 
-   "-monomer-name" argument with "-sequence sequence.txt".
diff --git a/tools/moltemplate/doc/utils/docs_raw2data.txt b/tools/moltemplate/doc/utils/docs_raw2data.txt
deleted file mode 100644
index 0bcb951c8d..0000000000
--- a/tools/moltemplate/doc/utils/docs_raw2data.txt
+++ /dev/null
@@ -1,56 +0,0 @@
-raw2data.py replaces the coordinates of a LAMMPS data file with new coordinates.
-
-
-Typical usage:
-
-raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data
-
-
-This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom
-coordinates are copied from the COORDS.raw file, but is otherwise identical
-to the original DATA file (eg, "FILE_OLD.data").  The optional 
--atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA 
-file.  If not specified, the atom style is "full" by default.
-
-
-Arguments:
-
-ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file.  It can be any of the atom styles listed in the table at:
-http://lammps.sandia.gov/doc/atom_style.html
-...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid"
-or any hybrid combination of these styles.
-
-FILE_OLD.data
-The second argument to raw2data.py is the name of a DATA file you want to read.
-raw2data.py will replace the coordinates in the "Atoms" section of this file,
-while preserving the rest of the data file.
-
-COORDS.raw is a simple 3-column ASCII file containing the coordinates of the
-atoms in your system.  It has a very simple format:
--122.28 -19.2293 -7.93705
--121.89 -19.2417 -8.85591
--121.6 -19.2954 -7.20586
--121.59 -20.3273 -2.0079
--122.2 -19.8527 -2.64669
--120.83 -19.7342 -2.2393
-  :        :        :
-
-The order of the atoms in this file should match the ATOM-ID number in the 
-first column of the "Atoms" section of the FILE_OLD.data file.
-(...I THINK...
- To be on the safe side, use a DATA file with the atoms in sorted order.)
-
-Exotic atom styles:
-   When using hybrid atom styles, you must enclose the argument in quotes, 
-for example: "hybrid sphere dipole"
-
-   Warning 1: I have not tested using raw2data.py with exotic (non-point-like) 
-atom styles.  (I suspect that the script will not crash, but dipole orientations
-and other internal degrees of freedom will not be updated.)
-
-   Warning 2: "raw2data.py" is not a stand-alone script.  Make sure dump2data.py is located in the same directory with raw2data.py.
-
-   Note: I have not tested it, but I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py.
-
-Try using pizza.py if you are simulating systems with exotic data types.
-http://pizza.sandia.gov/doc/Manual.html
diff --git a/tools/moltemplate/examples/README.txt b/tools/moltemplate/examples/README.txt
deleted file mode 100644
index e024bffcdc..0000000000
--- a/tools/moltemplate/examples/README.txt
+++ /dev/null
@@ -1,24 +0,0 @@
-These are examples for the "moltemplate" molecule builder for LAMMPS.
-http://www.moltemplate.org
-
-Each directory contains one or more examples.
-
-Each example directory contains:
-
-   images/              This folder has pictures of the molecules in the system
-   moltemplate_files/   This folder contains LT files and other auxiliary files
-   README_setup.sh      Instructions for how to use moltemplate (executable)
-   README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD
-
-     ...and one or more LAMMPS input scripts with names like
-
-   run.in.min
-   run.in.npt
-   run.in.nvt
-
-You can run these scripts using
-      lmp_linux -i run.in.npt
-(The name of your lammps binary, "lmp_linux" in this example, may vary.
- Sometimes, these scripts must be run in a certain order.  For example
- it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt.  The README_run.sh file in each subdirectory
- specifies indicates the order.  These files have not been optimized.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt
deleted file mode 100644
index f7e65cf482..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt
+++ /dev/null
@@ -1,54 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the GAFF
-force field, prepared using moltemplate.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of AmberTools/AMBER.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-12-01)
-
-
---- Charge ---
-
-Some force-fields (such as OPLSAA) can assign charge based on atom type.
-But AMBER simulations, charge is usually assigned using AmberTools which
-typically estimates partial charges using quantum chemistry.
-
-You must assign partial charges to each atom or LAMMPS will crash
-when it discovers your system has no charged particles.
-(To disable this, change the pair_style to lj/cut or something similar.)
-
-You have to assign charge manually, just as you would for an ordinary molecule.
-
-(For example, charges are explicitly assigned to each atom in these files:
- waterTIP3P+isobutane/moltemplate_files/isobutane.lt
- hexadecane/moltemplate_files/ch2group.lt
- hexadecane/moltemplate_files/ch3group.lt)
-
-(How you do this is up to you.  In these examples, I obtained
-partial charges from the OPLSAA parameter file located here:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by
-moltemplate are equivalent to those generated by AmberTools.  (I think they are,
-but I am worried that I might have listed the atom types in the wrong order.)
-
---- Bloated lammps input scripts ---
-
-LAMMPS input scripts prepared using moltemplate contain the entire contents
-of the GAFF force-field, even when simulating small systems with just a few
-atom types.
-
-This is harmless, but if you want to get rid of this extra information,
-follow the README instructions in the "optional_cleanup" directories.
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt
deleted file mode 100644
index ba0f5e6f45..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-This example shows how to build a box of benzene molecules using the
-AMBER/GAFF force-field.
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh
deleted file mode 100755
index 67528d426e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you
-# are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh
deleted file mode 100755
index ac39fa950c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh
deleted file mode 100755
index e8d8be3f50..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh
+++ /dev/null
@@ -1,35 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 8d736e72b3..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in the "force_fields" 
-# subdirectory distributed with moltemplate.
-# Excerpt:
-#
-# @atom:ca    # Sp2 C in pure aromatic systems
-# @atom:ha    # H bonded to aromatic carbon
-#
-# I looked up the charge of each atom using the OPLSAA parameters
-# from the "oplsaa.prm" file distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# ---------------------------------------------------------------
-# This is NOT how AmberTools assigns charge, and it will NOT
-# reproduce the behavior of AMBER force-fields.
-
-
-Benzene inherits GAFF {
-
-  # atomID   molID  atomType  charge      X       Y      Z
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:ca  -0.115   -0.739   1.189  -0.00733
-    $atom:C2  $mol @atom:ca  -0.115    0.614   1.208   0.35167
-    $atom:C3  $mol @atom:ca  -0.115    1.353   0.019   0.35867
-    $atom:C4  $mol @atom:ca  -0.115    0.739  -1.189   0.00667
-    $atom:C5  $mol @atom:ca  -0.115   -0.614  -1.208  -0.35133
-    $atom:C6  $mol @atom:ca  -0.115   -1.353  -0.019  -0.35833
-    $atom:H11 $mol @atom:ha   0.115   -1.309   2.106  -0.01233
-    $atom:H21 $mol @atom:ha   0.115    1.088   2.14    0.62267
-    $atom:H31 $mol @atom:ha   0.115    2.397   0.034   0.63467
-    $atom:H41 $mol @atom:ha   0.115    1.309  -2.106   0.01267
-    $atom:H51 $mol @atom:ha   0.115   -1.088  -2.14   -0.62233
-    $atom:H61 $mol @atom:ha   0.115   -2.397  -0.034  -0.63533
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt
deleted file mode 100644
index 002c538dad..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,14 +0,0 @@
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  64.00  xlo xhi
-   0.0  64.00  ylo yhi
-   0.0  64.00  zlo zhi
-}
-
-benzenes  = new Benzene [8].move(8,0,0)
-                        [8].move(0,8,0)
-                        [8].move(0,0,8)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt
deleted file mode 100644
index b2ee94440a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt
+++ /dev/null
@@ -1,72 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-thermo          100
-dump            1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "---------------------------------------------------------------------------"
-
-
-fix 1 all momentum 100 linear 0 0 0
-fix fxlan all langevin  1000.0 1000.0  5000.0  123456  # temp: 1000 K
-fix fxnve all nve  
-
-run 20000
-unfix fxlan
-unfix fxnve
-
-
-
-print "---------------------------------------------------------------------------"
-print "Optional: use short high pressure run to get rid of small bubbles."
-print "          (In case there are any.  I'm not certain there are."
-print "           Later we will restore ordinary pressure.)"
-print "---------------------------------------------------------------------------"
-fix fxlan all langevin  298.0 298.0  5000  123456  # temp: 298 K
-fix fxnph all nph  iso 500.0 500.0 1000.0   # pressure: 500 barr
-
-run 80000
-unfix fxlan
-unfix fxnph
-
-
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-# temperature: 298 K, pressure: 1 barr
-fix             fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-#thermo_modify  flush yes
-
-run             5000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt
deleted file mode 100644
index 3901723ddd..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt
deleted file mode 100644
index b02f184dde..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-This example shows how to simulate a mixture of ethylene and benzene
-using the AMBER/GAFF force field.
-
-As of 2016-11-21, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh
deleted file mode 100755
index 67528d426e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you
-# are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh
deleted file mode 100755
index ac39fa950c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh
deleted file mode 100755
index dda26cd444..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt
deleted file mode 100644
index b39d8901ad..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
-    pbc box -shiftcenterrel {-0.05 -0.05 -0.05}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 25f58dfde8..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,49 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "force_fields" subdirectory
-# of the moltemplate distribution.
-# It contains definitions of the atoms "ca", "ha", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-Benzene inherits GAFF {
-
-  # atomID   molID  atomType  charge      X       Y      Z
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:ca  -0.115   -0.739   1.189  -0.00733
-    $atom:C2  $mol @atom:ca  -0.115    0.614   1.208   0.35167
-    $atom:C3  $mol @atom:ca  -0.115    1.353   0.019   0.35867
-    $atom:C4  $mol @atom:ca  -0.115    0.739  -1.189   0.00667
-    $atom:C5  $mol @atom:ca  -0.115   -0.614  -1.208  -0.35133
-    $atom:C6  $mol @atom:ca  -0.115   -1.353  -0.019  -0.35833
-    $atom:H11 $mol @atom:ha   0.115   -1.309   2.106  -0.01233
-    $atom:H21 $mol @atom:ha   0.115    1.088   2.14    0.62267
-    $atom:H31 $mol @atom:ha   0.115    2.397   0.034   0.63467
-    $atom:H41 $mol @atom:ha   0.115    1.309  -2.106   0.01267
-    $atom:H51 $mol @atom:ha   0.115   -1.088  -2.14   -0.62233
-    $atom:H61 $mol @atom:ha   0.115   -2.397  -0.034  -0.63533
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
deleted file mode 100644
index 8493a39f6c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
+++ /dev/null
@@ -1,94 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newton�like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
deleted file mode 100644
index e4b72922fb..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,39 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "force_fields" subdirectory
-# of the moltemplate distribution.
-# It contains definitions of the atoms "c2", "hc", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-Ethylene inherits GAFF {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:c2  -0.23  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:c2  -0.23   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:hc  0.115  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:hc  0.115  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:hc  0.115   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:hc  0.115   1.234217  0.854458  0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
deleted file mode 100644
index 994b66b2cd..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,28 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"   # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  48.00  xlo xhi
-   0.0  48.00  ylo yhi
-   0.0  48.00  zlo zhi
-}
-
-# Create 216 ethylenes and 108 benzenes
-
-ethylenes = new Ethylene[6].move(8.0, 0, 0)
-                        [6].move(0, 8.0, 0)
-                        [6].move(0, 0, 8.0)
-
-benzenes  = new Benzene[6].move(8.0, 0, 0)
-                       [6].move(0, 8.0, 0)
-                       [3].move(0, 0, 16.0)
-
-# Now shift the positions of all of the benzene molecules, 
-# to reduce the chance that they overlap with the ethylene molecules.
-
-benzenes[*][*][*].move(4.0, 4.0, 4.0)
-
-# Note: There is also an example which shows how to generate the coordinates
-# using PACKMOL. (That allows us to omit the coordinates and .move() commands.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt
deleted file mode 100644
index 9e529624d5..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt
+++ /dev/null
@@ -1,53 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt
deleted file mode 100644
index e06cd825b3..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        2.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt
deleted file mode 100644
index 8289270f04..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt
+++ /dev/null
@@ -1,44 +0,0 @@
-This example is a simple simulation of 288 hexadecane molecules in a box at
-room temperature and atmospheric pressure.  Please read the WARNING.TXT file.
-
--------- REQUIREMENTS: ---------
-This example requires building LAMMPS with the "USER-MISC" package.
-(because it uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
-http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files:
-
-step 1) to setup the LAMMPS input files, run this file:
-README_setup.sh
-
-      (Currently there is a bug which makes this step slow.
-       I'll fix it later -Andrew 2013-10-15.)
-
-step 2) to run LAMMPS, follow the instructions in this file:
-README_run.sh
-
------------- NOTE: There are two versions of this example. ----------------
-
-Both examples use the same force-field parameters.
-
-1)
-In this version, the force-field parameters are loaded from the "gaff.lt" file
-(located in the "force_fields" subdirectory of the moltemplate distribution).
-This frees the user from the drudgery of manually specifying all of these
-force-field details for every molecule.  (However, the user must be careful
-to choose @atom-type names which match AMBER GAFF conventions,
-such as the "c3" and "h1" atoms, in this example.)
-
-2)
-Alternately, there is another "hexadecane" example in the "all_atom_examples"
-directory.  In that example, force-field parameters are loaded from a file
-named "alkanes.lt" (instead of "gaff.lt").  The "alkanes.lt" file contains
-only the excerpts from "gaff.lt" which are relevant to the hydrocarbon
-molcules used in that example.  ("gaff.lt" contains parameters for most
-small organic molecules, not just hydrocarbons.)
-In this way, by editing "alkanes.lt", the user can manually control all of the
-force-field details in the simulation.  (Without feeling as though they are
-relying on some kind of mysterious "black box" to do it for them.)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 67528d426e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you
-# are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh
deleted file mode 100755
index ac39fa950c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh
deleted file mode 100755
index e8d8be3f50..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,35 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt
deleted file mode 100644
index 81183f9270..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt
+++ /dev/null
@@ -1,16 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules,
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-I confess I do not have a lot of experience running all-atom simulations.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-10-16)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 69978eecae..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,59 +0,0 @@
-
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "hc", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-
-# Atom charges were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-
-
-CH2 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge    x        y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.120  0.000  0.000             0.000
-    $atom:H1 $mol:... @atom:hc  0.060  0.000  0.63104384422426  0.892430762954
-    $atom:H2 $mol:... @atom:hc  0.060  0.000  0.63104384422426 -0.892430762954
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH2 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index ef431f8d75..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,65 +0,0 @@
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "hc", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-CH3 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge     x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.180   0.000000     0.000000          0.000000
-    $atom:H1 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 0.8924307629540046
-    $atom:H2 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 -0.8924307629540046
-    $atom:H3 $mol:... @atom:hc  0.060  -0.8924307629540046 -0.6310438442242609 0.000000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH3 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index d28502f486..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,89 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "gaff.lt"     # load the "GAFF" force-field information
-import "ch2group.lt"      # load the definition of the "CH2" object
-import "ch3group.lt"      # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits GAFF {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-
-  # Now create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each monomer is rotated 180 degrees with respect to the previous
-  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-  # (Note: Alternately, instead of deleting the CH2 groups at each end, you
-  #  could modify them by adding an extra hydrogen atom to those carbons.)
-
-  delete monomers[0]
-  delete monomers[15]
-  monomers[0] = new CH3
-  monomers[15] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
-
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9  $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-  }
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-#   1.2533223 = DeltaXc   = how far each CH2 group is shifted along 
-#                           the X axis (in Angstoms).
-#   0.4431163 = DeltaYc/2 = lateral displacement of carbons away
-#                           from the central axis.  (See below.)
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt
deleted file mode 100644
index a1b9345229..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt
+++ /dev/null
@@ -1,86 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             50000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt
deleted file mode 100644
index 0bb7699896..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,43 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt
deleted file mode 100644
index 605ea7d6a1..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-The simulation consists of a mixture of isobutane and water.
-Over time (less than 1 ns), the two molecules phase-separate.
-
-The GAFF parameters are applied only to the isobutane molecule.
-(The water molecule paramters are defined explicitly in the
- "force_fields/tip3p_2004.lt" file distributed with moltemplate.)
-
-WARNING: THIS EXAMPLE HAS NOT BEEN CAREFULLY TESTED.
-         PLEASE REPORT BUGS AND/OR SEND CORRECTIONS.  -A 2016-12-16
-
------------------ CHARGE ----------------------
-
-NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
-      In this example, atom charges were taken from the OPLSAA force field file:
-      http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-      This is not the charge in AMBER simunlations is typically assigned.
-      (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3"
-       methods using AmberTools (which are not available in moltemplate).
-       http://ambermd.org/doc6/html/AMBER-sh-19.4.html
-       http://ambermd.org/tutorials/basic/tutorial4b/)
-
-
--------- REQUIREMENTS: ---------
-
-  This example requires building LAMMPS with the "USER-MISC" package.
-  (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-   To do this, type "make yes-user-misc" before compiling LAMMPS.
-  http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 67528d426e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you
-# are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
deleted file mode 100755
index ac39fa950c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
deleted file mode 100755
index eb9df9e448..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
deleted file mode 100644
index 9acd858b95..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "force_fields" subdirectory
-# of the moltemplate distribution.
-# It contains definitions of the atoms "c3", "h1", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-Isobutane inherits GAFF {
-
-  # atomID   molID  atomTyle   charge     X       Y        Z
-  write('Data Atoms') {
-    $atom:C0 $mol:. @atom:c3   -0.0600  -0.001  -0.001  -0.439
-    $atom:C1 $mol:. @atom:c3   -0.1800  -1.257  -0.726   0.078
-    $atom:C2 $mol:. @atom:c3   -0.1800   1.258  -0.726   0.072
-    $atom:C3 $mol:. @atom:c3   -0.1800  -0.001   1.453   0.069
-    $atom:H0 $mol:. @atom:hc    0.0600  -0.003  -0.004  -1.439
-    $atom:H11 $mol:. @atom:hc   0.0600  -2.075  -0.255  -0.254
-    $atom:H12 $mol:. @atom:hc   0.0600  -1.256  -0.724   1.078
-    $atom:H13 $mol:. @atom:hc   0.0600  -1.259  -1.669  -0.253
-    $atom:H21 $mol:. @atom:hc   0.0600   2.074  -0.255  -0.264
-    $atom:H22 $mol:. @atom:hc   0.0600   1.258  -1.669  -0.259
-    $atom:H23 $mol:. @atom:hc   0.0600   1.261  -0.724   1.072
-    $atom:H31 $mol:. @atom:hc   0.0600  -0.817   1.923  -0.263
-    $atom:H32 $mol:. @atom:hc   0.0600   0.816   1.923  -0.268
-    $atom:H33 $mol:. @atom:hc   0.0600   0.003   1.456   1.070
-  }
-
-  #  The "." in "$mol:." refers to this molecule object's molecule ID
-  #  (It means we do not expect this molecule to be a group or a subunit
-  #   of a larger molecule.  Otherwise we would use "$mol:..." instead.)
-
-  write('Data Bond List') {
-    $bond:C01 $atom:C0 $atom:C1
-    $bond:C02 $atom:C0 $atom:C2
-    $bond:C03 $atom:C0 $atom:C3
-    $bond:C0H $atom:C0 $atom:H0
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C1H3 $atom:C1 $atom:H13
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-    $bond:C2H3 $atom:C2 $atom:H23
-    $bond:C3H1 $atom:C3 $atom:H31
-    $bond:C3H2 $atom:C3 $atom:H32
-    $bond:C3H3 $atom:C3 $atom:H33
-  }
-
-} # Isobutane
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
deleted file mode 100644
index ac9965e588..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,30 +0,0 @@
-
-import "tip3p_2004.lt" # <-- This defines the TIP3P water molecule.  This file
-                       #     is located in the "force_fields" subdirectory
-                       #     of the moltemplate distribution.
-
-import "isobutane.lt"  # <- defines the "Isobutane" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.50  xlo xhi
-   0.0  41.50  ylo yhi
-   0.0  41.50  zlo zhi
-}
-
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-wat  = new TIP3P_2004 [12].move(0.00, 0.00, 3.45) 
-                      [12].move(0.00, 3.45, 0.00) 
-                      [12].move(3.45, 0.00, 0.00)
-
-isobutane = new Isobutane [4].move(0, 0, 10.35)
-                          [4].move(0, 10.35, 0)
-                          [4].move(10.35, 0, 0)
-
-# move the isobutane molecules slightly to reduce overlap with the water
-isobutane[*][*][*].move(1.725, 1.725, 1.725)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
deleted file mode 100644
index b4e4078891..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
+++ /dev/null
@@ -1,44 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeTIP3P
-minimize 1.0e-4 1.0e-6 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             40000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
deleted file mode 100644
index 602b8c3295..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# COMMENTING OUT MINIMIZATION STEPS:
-# If you are reading the coordinates generated by the NPT run
-# then you should not need to minimize the system beforehand.
-# -- minimization protocol --
-## ("fix shake" is incompatible with "minimize".)
-#unfix         fShakeTIP3P
-#minimize 1.0e-4 1.0e-6 100000 400000
-## Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-#include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt
deleted file mode 100644
index 5b2fcfb4b2..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt
+++ /dev/null
@@ -1,38 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the COMPASS
-force field.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of other MD codes.
-
-The moltemplate implementation of COMPASS currently relies on the same
-incomplete force-field file that "msi2lmp" uses ("compass_published.frc").
-Unfortunately this means that many force field parameters and some atom types
-(such as sp2-carbons) have not (yet) been publicly released and are not
-available.
-
-Currently I recommend that users should run the "cleanup_moltemplate.sh"
-script after running "moltemplate.sh system.lt".  Then manually check that 
-the "system.in.settings" and "system.in.charges" files which remain 
-make sense.  Specifically, you must check that the angle_coeff,
-dihedral_coeff, bond_coeff commands are not full of zeros (in places
-where they should not be zero.  This is another consequence of the
-fact that the .FRC files I mentioned above are incomplete.)  It's a
-good idea to also check that the charges in the "system.in.charges"
-file seem reasonable (ie. not all zeros).  (There is a list of
-warnings at the end of the "compass_published.lt" file.  You can check
-to see if any of the bonds in your system are covered by these
-warnings.)  Later on hopefully I'll add some automated way to warn
-users when these problems arise, but now you should check for them
-manually.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2017-10-03)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt
deleted file mode 100644
index 7bf9a484d7..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-This example is a simple simulation of a long alkane chain,
-in a vacuum at room temperature using the COMPASS force field.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.min   # minimize the energy (to avoid atom overlap) before...
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the COMPASS force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "compass_published.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "alkane50.lt" files all refer to "compass_published.lt",
-(as well as the "COMPASS" force-field object which it defines).  Excerpt:
-
-import "compass_published.lt"
-CH2 inherits COMPASS { ...
-CH3 inherits COMPASS { ...
-Alkane50 inherits COMPASS { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh
deleted file mode 100755
index 94d6de972c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh
deleted file mode 100755
index 5cd2142a41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt
deleted file mode 100644
index da75694c45..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt
+++ /dev/null
@@ -1,137 +0,0 @@
-# This is a simple example showing how to build a long polymer
-# (in this case, an alkane chain).  I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Alkane50 inherits COMPASS {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-  # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps.
-  # Rather than create them one-by-one, I decided to create them all
-  # using a single "new" command.  Later, I can modify this array.
-
-  # Create an array of 50 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0)
-
-  # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each
-  # successive monomer is rotated 180 degrees (with respect to the previous
-  # monomer), and then moved 1.2533223 Angstroms down the X axis.
-  # Alternately, if you are reading the coordinates from a file, you don't have
-  # to indicate the position & orientation of each monomer.  In that case, use:
-  # monomers = new CH2 [50]
-
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[49]
-
-  monomers[0] = new CH3
-  monomers[49] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  #monomers[0].move(0,0,0)   # <--(this monomer is already in the correct place)
-  monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0)    #61.4127927=49*1.2533223
-
-
-  ## NOTE: Alternately, you can define the polymer without deleting the ends:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0)
-  ##  Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room:
-  # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0)  # move many monomers
-  ##  Now add the final monomer at the end:
-  # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0)
-  #
-  ## NOTE: Alternately, you can read the coordinates from a file.
-  ##       In that case, you can use simpler commands:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48]
-  # monomers[49] = new CH3
-
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-  # (Angles, dihedrals, impropers will be automatically added later.)
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-    $bond:b16  $atom:monomers[15]/C $atom:monomers[16]/C
-    $bond:b17  $atom:monomers[16]/C $atom:monomers[17]/C
-    $bond:b18  $atom:monomers[17]/C $atom:monomers[18]/C
-    $bond:b19  $atom:monomers[18]/C $atom:monomers[19]/C
-    $bond:b20  $atom:monomers[19]/C $atom:monomers[20]/C
-    $bond:b21  $atom:monomers[20]/C $atom:monomers[21]/C
-    $bond:b22  $atom:monomers[21]/C $atom:monomers[22]/C
-    $bond:b23  $atom:monomers[22]/C $atom:monomers[23]/C
-    $bond:b24  $atom:monomers[23]/C $atom:monomers[24]/C
-    $bond:b25  $atom:monomers[24]/C $atom:monomers[25]/C
-    $bond:b26  $atom:monomers[25]/C $atom:monomers[26]/C
-    $bond:b27  $atom:monomers[26]/C $atom:monomers[27]/C
-    $bond:b28  $atom:monomers[27]/C $atom:monomers[28]/C
-    $bond:b29  $atom:monomers[28]/C $atom:monomers[29]/C
-    $bond:b30  $atom:monomers[29]/C $atom:monomers[30]/C
-    $bond:b31  $atom:monomers[30]/C $atom:monomers[31]/C
-    $bond:b32  $atom:monomers[31]/C $atom:monomers[32]/C
-    $bond:b33  $atom:monomers[32]/C $atom:monomers[33]/C
-    $bond:b34  $atom:monomers[33]/C $atom:monomers[34]/C
-    $bond:b35  $atom:monomers[34]/C $atom:monomers[35]/C
-    $bond:b36  $atom:monomers[35]/C $atom:monomers[36]/C
-    $bond:b37  $atom:monomers[36]/C $atom:monomers[37]/C
-    $bond:b38  $atom:monomers[37]/C $atom:monomers[38]/C
-    $bond:b39  $atom:monomers[38]/C $atom:monomers[39]/C
-    $bond:b40  $atom:monomers[39]/C $atom:monomers[40]/C
-    $bond:b41  $atom:monomers[40]/C $atom:monomers[41]/C
-    $bond:b42  $atom:monomers[41]/C $atom:monomers[42]/C
-    $bond:b43  $atom:monomers[42]/C $atom:monomers[43]/C
-    $bond:b44  $atom:monomers[43]/C $atom:monomers[44]/C
-    $bond:b45  $atom:monomers[44]/C $atom:monomers[45]/C
-    $bond:b46  $atom:monomers[45]/C $atom:monomers[46]/C
-    $bond:b47  $atom:monomers[46]/C $atom:monomers[47]/C
-    $bond:b48  $atom:monomers[47]/C $atom:monomers[48]/C
-    $bond:b49  $atom:monomers[48]/C $atom:monomers[49]/C
-  }
-
-} # Alkane50
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt
deleted file mode 100644
index 9bf2c82d7d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,76 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-
-
-# Then define "CH2":
-
-
-CH2 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-  # COMMENTS:
-  # 1) Atom type names are defined in "compass_published.lt".
-  # 2) In this example, the atomic charge of an atom is calculated by summing 
-  #    partial charge contributions from neighboring atoms bonded to this atom.
-  #    (according to the rules in "compass_published.lt").  For this reason,
-  #    we can ignore the "charge" column in the "Data Atoms" section.  Just
-  #    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-  # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  #    of a larger molecule, and (if so) to use the larger parent object's 
-  #    molecule id number as it's own.
-
-} # CH2
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt
deleted file mode 100644
index e66579bf0b..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,78 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-
-
-# Then define "CH3":
-
-
-CH3 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:h1   0.0   -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-  # COMMENTS:
-  # 1) Atom type names are defined in "compass_published.lt".
-  # 2) In this example, the atomic charge of an atom is calculated by summing 
-  #    partial charge contributions from neighboring atoms bonded to this atom.
-  #    (according to the rules in "compass_published.lt").  For this reason,
-  #    we can ignore the "charge" column in the "Data Atoms" section.  Just
-  #    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-  # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  #    of a larger molecule, and (if so) to use the larger parent object's 
-  #    molecule id number as it's own.
-
-} # CH3
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt
deleted file mode 100644
index 39c8e4f78d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt
+++ /dev/null
@@ -1,30 +0,0 @@
-import "alkane50.lt"  # Defines the "Alkane50" molecule
-
-
-polymer = new Alkane50
-
-
-# Specify the size of the world the polymer lives in:
-write_once("Data Boundary") {
-   0.0  72.0  xlo xhi
-   0.0  72.0  ylo yhi
-   0.0  72.0  zlo zhi
-}
-
-
-
-
-
-###############################################################################
-# Note: If you want to create multiple polymers, and/or mix them with other 
-#       molecules, just add more "new" commands, for example:
-# polymer1 = new Alkane50.move(0,0,10)
-# polymer2 = new Alkane50.move(0,0,20)
-#    :   
-#       ...or use array notation, for example:
-# polymers = new Alkane50[20].move(0,0,10)
-#
-# Note: Multidimensional arrays can be used to fill a planar region or a volume
-# polymers = new Alkane50 [4].move(0, 0, 30.0)
-#                         [4].move(0, 30.0, 0)
-#                         [2].move(70.0, 0, 0)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min
deleted file mode 100644
index 5d0bcffd8e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min
+++ /dev/null
@@ -1,37 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-
-thermo        50
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-minimize 1.0e-4 1.0e-6 100000 400000
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-write_data   system_after_min.data
-
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt
deleted file mode 100644
index d5b77423a2..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt
+++ /dev/null
@@ -1,38 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must minimize the system beforehand by using "run.in.min".
-#      This will create the file "system_after_min.data" which this file reads.
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		1000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt
deleted file mode 100644
index 7a16faaed7..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-This example is a simple simulation of many short alkane chains (butane) in
-a box near the boiling point at atmospheric pressure.(Please read "WARNING.TXT")
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.npt   # running the simulation at constant pressure
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the COMPASS force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "compass_published.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "butane.lt" files all refer to "compass_published.lt",
-(as well as the "COMPASS" force-field object which it defines).  Excerpt:
-
-import "compass_published.lt"
-CH2 inherits COMPASS { ...
-CH3 inherits COMPASS { ...
-Butane inherits COMPASS { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh
deleted file mode 100755
index 94d6de972c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh
deleted file mode 100755
index 5cd2142a41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt
deleted file mode 100644
index 3ddb8e6065..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
-    pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt
deleted file mode 100644
index ed2c65640e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt
+++ /dev/null
@@ -1,39 +0,0 @@
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-Butane inherits COMPASS {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-  # Create an array of 4 objects distributed along the X axis
-
-  monomer1 = new CH3
-  monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0)
-  monomer3 = new CH2.move(2.5066446,0,0)
-  monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0)
-
-  # Now add a list of bonds connecting the carbon atoms together:
-  # (Angles, dihedrals, impropers will be automatically added later.)
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomer1/C $atom:monomer2/C
-    $bond:b2  $atom:monomer2/C $atom:monomer3/C
-    $bond:b3  $atom:monomer3/C $atom:monomer4/C
-  }
-
-} # Butane
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt
deleted file mode 100644
index c281e4d6ff..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,71 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-# Then define "CH2":
-
-
-
-
-CH2 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-
-
-# COMMENTS:
-# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
-# 2) In this example, the atomic charge of an atom is calculated by summing 
-#    partial charge contributions from neighboring atoms bonded to this atom.
-#    (according to the rules in "compass_published.lt").  For this reason,
-#    we can ignore the "charge" column in the "Data Atoms" section.  Just
-#    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-#    of a larger molecule, and (if so) to use the larger parent object's 
-#    molecule id number as it's own.
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt
deleted file mode 100644
index 394080230a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,70 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-# Then define "CH3":
-
-
-
-
-CH3 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:h1   0.0   -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-
-# COMMENTS:
-# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
-# 2) In this example, the atomic charge of an atom is calculated by summing 
-#    partial charge contributions from neighboring atoms bonded to this atom.
-#    (according to the rules in "compass_published.lt").  For this reason,
-#    we can ignore the "charge" column in the "Data Atoms" section.  Just
-#    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-#    of a larger molecule, and (if so) to use the larger parent object's 
-#    molecule id number as it's own.
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt
deleted file mode 100644
index 1f25ac8e96..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,24 +0,0 @@
-import "butane.lt"  # <- defines the "Butane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-
-
-# Generate an array of 864 = 12 x 12 x 6 Butane molecules
-# which (more or less) uniformly fills the simulation box:
-
-molecules = new Butane [12].move(0, 0, 5.2)
-                       [12].move(0, 5.2, 0)
-                       [6].move(10.4, 0, 0)
-
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt
deleted file mode 100644
index ec9af62c40..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt
+++ /dev/null
@@ -1,103 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step temp pe etotal epair ebond eangle edihed press vol
-thermo          50
-thermo_modify   norm yes
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             10000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.
-# To help it collapse, we begin the simulation at a relatively high pressure
-# Later on, we will slowly decrease it to 1 bar.
-
-# First cool the system. (Do this at high pressure to avoid bubble formation.)
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
-
-timestep        1.0
-run             20000
-
-# At the very end of the previous simulation, the temperature dropped below
-# the boiling point.  Run the simulation for longer at these conditions to
-# give it a chance for the vapor -> liquid transition to complete.
-# We will also slowly decrease the pressure to 1 bar.
-
-unfix fxnpt
-fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt
deleted file mode 100644
index ea3ac42167..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 260.0 260.0 500.0 tchain 1
-thermo_style    custom step temp pe etotal epair ebond eangle edihed
-thermo          100
-thermo_modify   norm yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt
deleted file mode 100644
index 5ffefbc7f3..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt
+++ /dev/null
@@ -1,42 +0,0 @@
-This example is a simple simulation of many long alkane chains (hexadecane) in a
-box near the boiling point at atmospheric pressure.  Please read "WARNING.TXT".
-
-NOTE: This particular example uses the COMPASS force-field
-      However, moltemplate is not limited to COMPASS.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.npt   # running the simulation at constant pressure
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the COMPASS force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "compass_published.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "hexadecane.lt" files all refer to "compass_published.lt",
-(as well as the "COMPASS" force-field object which it defines).  Excerpt:
-
-import "compass_published.lt"
-CH2 inherits COMPASS { ...
-CH3 inherits COMPASS { ...
-Hexadecane inherits COMPASS { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
-
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh
deleted file mode 100755
index 4871a06495..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh
deleted file mode 100755
index 15a3a963c8..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-  
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt
deleted file mode 100644
index ab508fc894..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules,
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2017-10-03)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index db7ccabdc9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,70 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-# Then define "CH2":
-
-
-
-
-CH2 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-
-
-# COMMENTS:
-# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
-# 2) In this example, the atomic charge of an atom is calculated by summing 
-#    partial charge contributions from neighboring atoms bonded to this atom.
-#    (according to the rules in "compass_published.lt").  For this reason,
-#    we can ignore the "charge" column in the "Data Atoms" section.  Just
-#    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-#    of a larger molecule, and (if so) to use the larger parent object's 
-#    molecule id number as it's own.
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index 394080230a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,70 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-# First, load the COMPASS force field parameters we will need:
-
-import "compass_published.lt" # <-- defines the "COMPASS" force field
-
-# (The "compass_published.lt" file is located in the "force_fields" 
-#  subdirectory distributed with moltemplate.)
-# Then define "CH3":
-
-
-
-
-CH3 inherits COMPASS {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c4   0.0    0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:h1   0.0    0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:h1   0.0    0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:h1   0.0   -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-
-# COMMENTS:
-# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
-# 2) In this example, the atomic charge of an atom is calculated by summing 
-#    partial charge contributions from neighboring atoms bonded to this atom.
-#    (according to the rules in "compass_published.lt").  For this reason,
-#    we can ignore the "charge" column in the "Data Atoms" section.  Just
-#    leave theses charges as "0.0" for now. Moltemplate will recalculate them.
-# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
-#    of a larger molecule, and (if so) to use the larger parent object's 
-#    molecule id number as it's own.
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index 23d1c229a1..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,79 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "compass_published.lt"    # load the "COMPASS" force-field information
-import "ch2group.lt"             # load the definition of the "CH2" object
-import "ch3group.lt"             # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits COMPASS {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-
-  # Now create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each monomer is rotated 180 degrees with respect to the previous
-  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[15]
-
-  monomers[0] = new CH3
-  monomers[15] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-  }
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 9d90d39c20..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-                          
-                          
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt
deleted file mode 100644
index 2e9c496817..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt
+++ /dev/null
@@ -1,102 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step temp pe etotal epair ebond eangle edihed press vol
-thermo          50
-thermo_modify   norm yes
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             50000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# To help it collapse, we begin the simulation at a relatively high pressure
-# Later on, we will slowly decrease it to 1 bar.
-
-# First cool the system. (Do this at high pressure to avoid bubble formation.)
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
-
-timestep        1.0
-run             20000
-
-# At the very end of the previous simulation, the temperature dropped below
-# the boiling point.  Run the simulation for longer at these conditions to
-# give it a chance for the vapor -> liquid transition to complete.
-# We will also slowly decrease the pressure to 1 bar.
-
-unfix fxnpt
-fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt
deleted file mode 100644
index 7393961924..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo_style    custom step temp pe etotal epair ebond eangle edihed
-thermo          100
-thermo_modify   norm yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt
deleted file mode 100644
index 99b50a744e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt
+++ /dev/null
@@ -1,28 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the OPLSAA
-force field.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of other MD codes.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-4-19)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by
-moltemplate are equivalent to those generated by BOSS or other molecule
-builders.  (I think they are, but I am worried that we might have listed
-the atom types in the wrong order.  Let us know if you see discrepancies
-between what moltemplate and other molecule builders generates.)
-
------------
-For more details how to use the OPLSAA force-field, read the "README.TXT"
-file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT"
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt
deleted file mode 100644
index 5ddb4ae8f6..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-This example is a simple simulation of a long alkane chain,
-in a vacuum at room temperature using the OPLSAA force field.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.min   # minimize the energy (to avoid atom overlap) before...
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the OPLSAA force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "loplsaa.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt",
-(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
-
-import "loplsaa.lt"
-CH2 inherits OPLSAA { ...
-CH3 inherits OPLSAA { ...
-Alkane50 inherits OPLSAA { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh
deleted file mode 100755
index 94d6de972c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh
deleted file mode 100755
index 5cd2142a41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
deleted file mode 100644
index b15ef139fd..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
+++ /dev/null
@@ -1,137 +0,0 @@
-# This is a simple example showing how to build a long polymer
-# (in this case, an alkane chain).  I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Alkane50 inherits OPLSAA {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-  # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps.
-  # Rather than create them one-by-one, I decided to create them all
-  # using a single "new" command.  Later, I can modify this array.
-
-  # Create an array of 50 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0)
-
-  # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each
-  # successive monomer is rotated 180 degrees (with respect to the previous
-  # monomer), and then moved 1.2533223 Angstroms down the X axis.
-  # Alternately, if you are reading the coordinates from a file, you don't have
-  # to indicate the position & orientation of each monomer.  In that case, use:
-  # monomers = new CH2 [50]
-
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[49]
-
-  monomers[0] = new CH3
-  monomers[49] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  #monomers[0].move(0,0,0)   # <--(this monomer is already in the correct place)
-  monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0)    #61.4127927=49*1.2533223
-
-
-  ## NOTE: Alternately, you can define the polymer without deleting the ends:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0)
-  ##  Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room:
-  # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0)  # move many monomers
-  ##  Now add the final monomer at the end:
-  # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0)
-  #
-  ## NOTE: Alternately, you can read the coordinates from a file.
-  ##       In that case, you can use simpler commands:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48]
-  # monomers[49] = new CH3
-
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-  # (Angles, dihedrals, impropers will be automatically added later.)
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-    $bond:b16  $atom:monomers[15]/C $atom:monomers[16]/C
-    $bond:b17  $atom:monomers[16]/C $atom:monomers[17]/C
-    $bond:b18  $atom:monomers[17]/C $atom:monomers[18]/C
-    $bond:b19  $atom:monomers[18]/C $atom:monomers[19]/C
-    $bond:b20  $atom:monomers[19]/C $atom:monomers[20]/C
-    $bond:b21  $atom:monomers[20]/C $atom:monomers[21]/C
-    $bond:b22  $atom:monomers[21]/C $atom:monomers[22]/C
-    $bond:b23  $atom:monomers[22]/C $atom:monomers[23]/C
-    $bond:b24  $atom:monomers[23]/C $atom:monomers[24]/C
-    $bond:b25  $atom:monomers[24]/C $atom:monomers[25]/C
-    $bond:b26  $atom:monomers[25]/C $atom:monomers[26]/C
-    $bond:b27  $atom:monomers[26]/C $atom:monomers[27]/C
-    $bond:b28  $atom:monomers[27]/C $atom:monomers[28]/C
-    $bond:b29  $atom:monomers[28]/C $atom:monomers[29]/C
-    $bond:b30  $atom:monomers[29]/C $atom:monomers[30]/C
-    $bond:b31  $atom:monomers[30]/C $atom:monomers[31]/C
-    $bond:b32  $atom:monomers[31]/C $atom:monomers[32]/C
-    $bond:b33  $atom:monomers[32]/C $atom:monomers[33]/C
-    $bond:b34  $atom:monomers[33]/C $atom:monomers[34]/C
-    $bond:b35  $atom:monomers[34]/C $atom:monomers[35]/C
-    $bond:b36  $atom:monomers[35]/C $atom:monomers[36]/C
-    $bond:b37  $atom:monomers[36]/C $atom:monomers[37]/C
-    $bond:b38  $atom:monomers[37]/C $atom:monomers[38]/C
-    $bond:b39  $atom:monomers[38]/C $atom:monomers[39]/C
-    $bond:b40  $atom:monomers[39]/C $atom:monomers[40]/C
-    $bond:b41  $atom:monomers[40]/C $atom:monomers[41]/C
-    $bond:b42  $atom:monomers[41]/C $atom:monomers[42]/C
-    $bond:b43  $atom:monomers[42]/C $atom:monomers[43]/C
-    $bond:b44  $atom:monomers[43]/C $atom:monomers[44]/C
-    $bond:b45  $atom:monomers[44]/C $atom:monomers[45]/C
-    $bond:b46  $atom:monomers[45]/C $atom:monomers[46]/C
-    $bond:b47  $atom:monomers[46]/C $atom:monomers[47]/C
-    $bond:b48  $atom:monomers[47]/C $atom:monomers[48]/C
-    $bond:b49  $atom:monomers[48]/C $atom:monomers[49]/C
-  }
-
-} # Alkane50
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
deleted file mode 100644
index c800d56679..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,82 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "force_fields" subdirectory
-# distributed with moltemplate.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:81L","@atom:85LCH2" to
-		      #     "@atom:81" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH2":
-
-
-CH2 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:81L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH2 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH2 0.0  0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt":
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH2
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
deleted file mode 100644
index 95d48d8530..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "force_fields" subdirectory
-# of the moltemplate distribution.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:80L","@atom:85LCH3" to
-		      #     "@atom:80" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH3":
-
-
-CH3 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:80L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH3 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH3 0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH3
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
deleted file mode 100644
index f62ecc09b6..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
+++ /dev/null
@@ -1,31 +0,0 @@
-import "alkane50.lt"  # Defines the "Alkane50" molecule
-
-
-polymer = new Alkane50
-
-
-
-# Specify the size of the world the polymer lives in:
-write_once("Data Boundary") {
-   0.0  72.0  xlo xhi
-   0.0  72.0  ylo yhi
-   0.0  72.0  zlo zhi
-}
-
-
-
-
-
-###############################################################################
-# Note: If you want to create multiple polymers, and/or mix them with other 
-#       molecules, just add more "new" commands, for example:
-# polymer1 = new Alkane50.move(0,0,10)
-# polymer2 = new Alkane50.move(0,0,20)
-#    :   
-#       ...or use array notation, for example:
-# polymers = new Alkane50[20].move(0,0,10)
-#
-# Note: Multidimensional arrays can be used to fill a planar region or a volume
-# polymers = new Alkane50 [4].move(0, 0, 30.0)
-#                         [4].move(0, 30.0, 0)
-#                         [2].move(70.0, 0, 0)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min
deleted file mode 100644
index 5d0bcffd8e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min
+++ /dev/null
@@ -1,37 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-
-thermo        50
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-minimize 1.0e-4 1.0e-6 100000 400000
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-write_data   system_after_min.data
-
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt
deleted file mode 100644
index d5b77423a2..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt
+++ /dev/null
@@ -1,38 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must minimize the system beforehand by using "run.in.min".
-#      This will create the file "system_after_min.data" which this file reads.
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		1000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt
deleted file mode 100644
index 4a6377569d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-This example is a simple simulation of many short alkane chains (butane) in a
-box near the boiling point at atmospheric pressure.  Please read "WARNING.TXT".
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.npt   # running the simulation at constant pressure
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Butane50" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the OPLSAA force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "oplsaa.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "butane.lt" files all refer to "oplsaa.lt",
-(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
-
-import "oplsaa.lt"
-CH2 inherits OPLSAA { ...
-CH3 inherits OPLSAA { ...
-Butane inherits OPLSAA { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh
deleted file mode 100755
index 94d6de972c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh
deleted file mode 100755
index 5cd2142a41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt
deleted file mode 100644
index b39d8901ad..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
-    pbc box -shiftcenterrel {-0.05 -0.05 -0.05}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt
deleted file mode 100644
index 8c21db265c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt
+++ /dev/null
@@ -1,42 +0,0 @@
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-Butane inherits OPLSAA {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-  # Create an array of 4 objects distributed along the X axis
-
-  monomer1 = new CH3
-  monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0)
-  monomer3 = new CH2.move(2.5066446,0,0)
-  monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0)
-
-  # Now add a list of bonds connecting the carbon atoms together:
-  # (Angles, dihedrals, impropers will be automatically added later.)
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomer1/C $atom:monomer2/C
-    $bond:b2  $atom:monomer2/C $atom:monomer3/C
-    $bond:b3  $atom:monomer3/C $atom:monomer4/C
-  }
-
-} # Butane
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 665e8e6607..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,67 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# This file is located in the "force_fields" subdirectory
-# of the moltemplate distribution.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-
-
-# Then define "CH2":
-
-
-CH2 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:81    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85    0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85    0.0  0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-# ---- NOTES: ----
-#
-# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt",
-#    @atom:80  "Alkane CH3-"
-#    @atom:81  "Alkane -CH2-"
-#    @atom:85  "Alkane H-C CH3"
-#    @atom:85  "Alkane H-C CH2"
-# In this example, atomic charges are generated by atom type (according to the
-# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-# The "..." in "$mol:..." tells moltemplate that this molecule may be part
-# of a larger molecule, and (if so) to use the larger parent object's 
-# molecule id number as it's own.
-#
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt
deleted file mode 100644
index bf802b3162..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,69 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# This file is located in the "force_fields" subdirectory
-# of the moltemplate distribution.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-
-
-# Then define "CH3":
-
-
-CH3 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:80    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85    0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85    0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:85    0.0 -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-# ---- NOTES: ----
-#
-# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt",
-#    @atom:80  "Alkane CH3-"
-#    @atom:81  "Alkane -CH2-"
-#    @atom:85  "Alkane H-C CH3"
-#    @atom:85  "Alkane H-C CH2"
-# In this example, atomic charges are generated by atom type (according to the
-# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-# The "..." in "$mol:..." tells moltemplate that this molecule may be part
-# of a larger molecule, and (if so) to use the larger parent object's 
-# molecule id number as it's own.
-#
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt
deleted file mode 100644
index 52b5126494..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,25 +0,0 @@
-import "butane.lt"  # <- defines the "Butane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-
-
-# Generate an array of 864 = 12 x 12 x 6 Butane molecules
-# which (more or less) uniformly fills the simulation box:
-
-molecules = new Butane [12].move(0, 0, 5.2)
-                       [12].move(0, 5.2, 0)
-                       [6].move(10.4, 0, 0)
-
-
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt
deleted file mode 100644
index ec9af62c40..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt
+++ /dev/null
@@ -1,103 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step temp pe etotal epair ebond eangle edihed press vol
-thermo          50
-thermo_modify   norm yes
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             10000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.
-# To help it collapse, we begin the simulation at a relatively high pressure
-# Later on, we will slowly decrease it to 1 bar.
-
-# First cool the system. (Do this at high pressure to avoid bubble formation.)
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
-
-timestep        1.0
-run             20000
-
-# At the very end of the previous simulation, the temperature dropped below
-# the boiling point.  Run the simulation for longer at these conditions to
-# give it a chance for the vapor -> liquid transition to complete.
-# We will also slowly decrease the pressure to 1 bar.
-
-unfix fxnpt
-fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt
deleted file mode 100644
index ea3ac42167..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 260.0 260.0 500.0 tchain 1
-thermo_style    custom step temp pe etotal epair ebond eangle edihed
-thermo          100
-thermo_modify   norm yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt
deleted file mode 100644
index 470df87550..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt
+++ /dev/null
@@ -1,9 +0,0 @@
-This is an example of how to use the OPLSAA force-field in LAMMPS
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh
deleted file mode 100755
index c27520076e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh
deleted file mode 100755
index 0869d7b783..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh
+++ /dev/null
@@ -1,35 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
deleted file mode 100644
index 642c85c24c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
-    pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 5f5e8d904a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions, 
-# partial charges and masses for the atoms in your system.
-
-# Note:
-# Atom type @atom:90 corresponds to "Aromatic C"
-# Atom type @atom:91 corresponds to "Aromatic H-C"
-
-Benzene inherits OPLSAA {
-
-  # atom-id mol-id atom-type charge  X     Y      Z       #  comment
-
-  write("Data Atoms") {
-    $atom:C1  $mol @atom:90 0.00 -0.739  1.189 -0.00733   # 90 = "Aromatic C"
-    $atom:C2  $mol @atom:90 0.00  0.614  1.208  0.35167   # 90 = "Aromatic C"
-    $atom:C3  $mol @atom:90 0.00  1.353  0.019  0.35867   # 90 = "Aromatic C"
-    $atom:C4  $mol @atom:90 0.00  0.739 -1.189  0.00667   # 90 = "Aromatic C"
-    $atom:C5  $mol @atom:90 0.00 -0.614 -1.208 -0.35133   # 90 = "Aromatic C"
-    $atom:C6  $mol @atom:90 0.00 -1.353 -0.019 -0.35833   # 90 = "Aromatic C"
-    $atom:H11 $mol @atom:91 0.00 -1.309  2.106 -0.01233   # 91 = "Aromatic H-C"
-    $atom:H21 $mol @atom:91 0.00  1.088  2.14   0.62267   # 91 = "Aromatic H-C"
-    $atom:H31 $mol @atom:91 0.00  2.397  0.034  0.63467   # 91 = "Aromatic H-C"
-    $atom:H41 $mol @atom:91 0.00  1.309 -2.106  0.01267   # 91 = "Aromatic H-C"
-    $atom:H51 $mol @atom:91 0.00 -1.088 -2.14  -0.62233   # 91 = "Aromatic H-C"
-    $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533   # 91 = "Aromatic H-C"
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
-  #       If we put "$mol" there, moltemplate will generate this integer for you
-
-  # A list of the bonds in the molecule
-  # BondID     AtomID1  AtomID2
-
-  write("Data Bond List") {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-  # In the "Data Bond List" section we don't have to specify the bond type.
-  # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
deleted file mode 100644
index 3515702d1d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions, 
-# partial charges and masses for the atoms in your system.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id mol-id atom-type charge   X       Y       Z     # comment
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88 0.00  -0.6695   0.00000  0.000  #88 = "Alkene H2-C="
-    $atom:C2  $mol @atom:88 0.00   0.6695   0.00000  0.000  #88 = "Alkene H2-C="
-    $atom:H11 $mol @atom:89 0.00  -1.23422 -0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H12 $mol @atom:89 0.00  -1.23422  0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H21 $mol @atom:89 0.00   1.23422 -0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H22 $mol @atom:89 0.00   1.23422  0.85446  0.000  #89 = "Alkene H-C="
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
-  #       If we put "$mol" there, moltemplate will generate this integer for you
-
-  # A list of the bonds in the molecule
-  # BondID     AtomID1  AtomID2
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-  # In the "Data Bond List" section we don't have to specify the bond type.
-  # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-} # Ethylene
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
deleted file mode 100644
index a28fd9f4af..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,28 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  48.00  xlo xhi
-   0.0  48.00  ylo yhi
-   0.0  48.00  zlo zhi
-}
-
-# Create 216 ethylenes and 108 benzenes
-
-ethylenes = new Ethylene[6].move(8.0, 0, 0)
-                        [6].move(0, 8.0, 0)
-                        [6].move(0, 0, 8.0)
-
-benzenes  = new Benzene[6].move(8.0, 0, 0)
-                       [6].move(0, 8.0, 0)
-                       [3].move(0, 0, 16.0)
-
-# Now shift the positions of all of the benzene molecules, 
-# to reduce the chance that they overlap with the ethylene molecules.
-
-benzenes[*][*][*].move(4.0, 4.0, 4.0)
-
-# Note: There is also an example which shows how to generate the coordinates
-# using PACKMOL. (That allows us to omit the coordinates and .move() commands.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt
deleted file mode 100644
index 527599ba88..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt
deleted file mode 100644
index 09b6a6b146..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        2.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt
deleted file mode 100644
index 1ba9acc219..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt
+++ /dev/null
@@ -1,23 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-
-This example also shows how to use moltemplate in combination with PACKMOL.
-(PACKMOL is a useful program for generating atomic coordinates. In this example,
- moltemplate.sh is only used to create the topology, force-field and charges,
- and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
- Moltemplate can also be used for generating atomic coordinates, especially
- for mixing many small molecules together, as we do in this example.  However
- I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
- In some other scenarios, such as protein solvation, PACKMOL does a much
- better job than moltemplate.)
-
-As of 2016-11-21, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
deleted file mode 100755
index c27520076e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
deleted file mode 100755
index c4550c60d2..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
+++ /dev/null
@@ -1,43 +0,0 @@
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
-  packmol < mix_ethylene+benzene.inp
-  mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz system.xyz system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -xyz system.xyz -checkff system.lt 
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
deleted file mode 100644
index 5f5e8d904a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions, 
-# partial charges and masses for the atoms in your system.
-
-# Note:
-# Atom type @atom:90 corresponds to "Aromatic C"
-# Atom type @atom:91 corresponds to "Aromatic H-C"
-
-Benzene inherits OPLSAA {
-
-  # atom-id mol-id atom-type charge  X     Y      Z       #  comment
-
-  write("Data Atoms") {
-    $atom:C1  $mol @atom:90 0.00 -0.739  1.189 -0.00733   # 90 = "Aromatic C"
-    $atom:C2  $mol @atom:90 0.00  0.614  1.208  0.35167   # 90 = "Aromatic C"
-    $atom:C3  $mol @atom:90 0.00  1.353  0.019  0.35867   # 90 = "Aromatic C"
-    $atom:C4  $mol @atom:90 0.00  0.739 -1.189  0.00667   # 90 = "Aromatic C"
-    $atom:C5  $mol @atom:90 0.00 -0.614 -1.208 -0.35133   # 90 = "Aromatic C"
-    $atom:C6  $mol @atom:90 0.00 -1.353 -0.019 -0.35833   # 90 = "Aromatic C"
-    $atom:H11 $mol @atom:91 0.00 -1.309  2.106 -0.01233   # 91 = "Aromatic H-C"
-    $atom:H21 $mol @atom:91 0.00  1.088  2.14   0.62267   # 91 = "Aromatic H-C"
-    $atom:H31 $mol @atom:91 0.00  2.397  0.034  0.63467   # 91 = "Aromatic H-C"
-    $atom:H41 $mol @atom:91 0.00  1.309 -2.106  0.01267   # 91 = "Aromatic H-C"
-    $atom:H51 $mol @atom:91 0.00 -1.088 -2.14  -0.62233   # 91 = "Aromatic H-C"
-    $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533   # 91 = "Aromatic H-C"
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
-  #       If we put "$mol" there, moltemplate will generate this integer for you
-
-  # A list of the bonds in the molecule
-  # BondID     AtomID1  AtomID2
-
-  write("Data Bond List") {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-  # In the "Data Bond List" section we don't have to specify the bond type.
-  # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
deleted file mode 100644
index 3515702d1d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions, 
-# partial charges and masses for the atoms in your system.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id mol-id atom-type charge   X       Y       Z     # comment
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88 0.00  -0.6695   0.00000  0.000  #88 = "Alkene H2-C="
-    $atom:C2  $mol @atom:88 0.00   0.6695   0.00000  0.000  #88 = "Alkene H2-C="
-    $atom:H11 $mol @atom:89 0.00  -1.23422 -0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H12 $mol @atom:89 0.00  -1.23422  0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H21 $mol @atom:89 0.00   1.23422 -0.85446  0.000  #89 = "Alkene H-C="
-    $atom:H22 $mol @atom:89 0.00   1.23422  0.85446  0.000  #89 = "Alkene H-C="
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
-  #       If we put "$mol" there, moltemplate will generate this integer for you
-
-  # A list of the bonds in the molecule
-  # BondID     AtomID1  AtomID2
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-  # In the "Data Bond List" section we don't have to specify the bond type.
-  # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-} # Ethylene
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
deleted file mode 100644
index fae58d65c9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  80.00  xlo xhi
-   0.0  80.00  ylo yhi
-   0.0  80.00  zlo zhi
-}
-
-
-# Create 1000 ethylenes and 500 benzenes
-# List them in the same order they appear in the PACKMOL .inp file(s).
-
-ethylenes = new Ethylene[1000]
-benzenes  = new Benzene[500]
-
-# Note: We can omit the .move() and .rot() commands which normally appear
-#       after the "new" command because we will be using a separate program
-#       (PACKMOL) to generate the coordinates of these molecules.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt
deleted file mode 100644
index f0e39ec90a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt
+++ /dev/null
@@ -1,5 +0,0 @@
-You can use packmol to create a file containing the atomic coordinates
-for a system of ethylene mixed with benzene using this command:
-
-packmol < mix_ethylene+benzene.inp
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
deleted file mode 100644
index 76af485144..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
+++ /dev/null
@@ -1,14 +0,0 @@
-12
-  Benzene
-C1     -0.739  1.189 -0.00733
-C2      0.614  1.208  0.35167
-C3      1.353  0.019  0.35867
-C4      0.739 -1.189  0.00667
-C5     -0.614 -1.208 -0.35133
-C6     -1.353 -0.019 -0.35833
-H11    -1.309  2.106 -0.01233
-H21     1.088  2.14   0.62267
-H31     2.397  0.034  0.63467
-H41     1.309 -2.106  0.01267
-H51    -1.088 -2.14  -0.62233
-H61    -2.397 -0.034 -0.63533
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
deleted file mode 100644
index 35326fe81f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-6
-  Ethylene
-C1    -0.6695    0.000000  0.000000
-C2     0.6695    0.000000  0.000000
-H11   -1.234217 -0.854458  0.000000
-H12   -1.234217  0.854458  0.000000
-H21    1.234217 -0.854458  0.000000
-H22    1.234217  0.854458  0.000000
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
deleted file mode 100644
index 76202ebf30..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
+++ /dev/null
@@ -1,31 +0,0 @@
-#
-# A mixture of ethylene and benzene
-#
-
-# All the atoms from diferent molecules will be separated at least 2.0
-# Anstroms at the solution.
-
-tolerance 2.0
-
-# The file type of input and output files is XYZ
-
-filetype xyz
-
-# The name of the output file
-
-output system.xyz
-
-# 1000 water molecules and 500 urea molecules will be put in a box
-# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum
-# coordinates 80. 80. 80. That is, they will be put in a cube of side
-# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well.
-
-structure ethylene.xyz
-  number 1000 
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
-
-structure benzene.xyz
-  number 500
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
deleted file mode 100644
index 1066f810d7..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             200000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
deleted file mode 100644
index 2f3b81c186..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt
deleted file mode 100644
index bfd39e8f47..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt
+++ /dev/null
@@ -1,42 +0,0 @@
-This example is a simple simulation of many long alkane chains (hexadecane) in a
-box near the boiling point atmospheric pressure.  Please read "WARNING.TXT".
-
-NOTE: This particular example uses the OPLSAA force-field
-      However, moltemplate is not limited to OPLSAA.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.npt   # running the simulation at constant pressure
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the OPLSAA force-field.  This means that when we define these molecules,
-we only specify the atom names, bond list, and coordinates.
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "loplsaa.lt" file created by step 3) above.  The "ch2group.lt",
-"ch3group.lt", and "hexadecane.lt" files all refer to "loplsaa.lt",
-(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
-
-import "loplsaa.lt"
-CH2 inherits OPLSAA { ...
-CH3 inherits OPLSAA { ...
-Hexadecane inherits OPLSAA { ...
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
-
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh
deleted file mode 100755
index 4871a06495..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh
deleted file mode 100755
index 15a3a963c8..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-  
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt
deleted file mode 100644
index 215e7fcf91..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-12-16)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index c800d56679..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,82 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "force_fields" subdirectory
-# distributed with moltemplate.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:81L","@atom:85LCH2" to
-		      #     "@atom:81" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH2":
-
-
-CH2 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:81L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH2 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH2 0.0  0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt":
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH2
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index 95d48d8530..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "force_fields" subdirectory
-# of the moltemplate distribution.
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:80L","@atom:85LCH3" to
-		      #     "@atom:80" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH3":
-
-
-CH3 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:80L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH3 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH3 0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH3
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index 96e9e6b4bf..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,79 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "oplsaa.lt"    # load the "OPLSAA" force-field information
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits OPLSAA {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-
-  # Now create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each monomer is rotated 180 degrees with respect to the previous
-  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[15]
-
-  monomers[0] = new CH3
-  monomers[15] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-  }
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt
deleted file mode 100644
index f30c796b47..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt
+++ /dev/null
@@ -1,100 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             50000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# To help it collapse, we begin the simulation at a relatively high pressure
-# Later on, we will slowly decrease it to 1 bar.
-
-# First cool the system. (Do this at high pressure to avoid bubble formation.)
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
-
-timestep        1.0
-run             20000
-
-# At the very end of the previous simulation, the temperature dropped below
-# the boiling point.  Run the simulation for longer at these conditions to
-# give it a chance for the vapor -> liquid transition to complete.
-# We will also slowly decrease the pressure to 1 bar.
-
-unfix fxnpt
-fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt
deleted file mode 100644
index 6f74ef0870..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 270.0 270.0 500.0 tchain 1
-thermo_style    custom step temp pe etotal epair ebond eangle edihed
-thermo          100
-thermo_modify   norm yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt
deleted file mode 100644
index 9114c637a8..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt
+++ /dev/null
@@ -1,24 +0,0 @@
-This example demonstrates how to build a simulation containing a box of methane.
-(Not a very interesting example.)
-
----- Details ----
-
-The methane molecules in this example use the OPLSAA force-field.
-This means that the database of force-field parameters in "oplsaa.lt"
-will be used to generate angles, dihedrals, and impropers.
-The "moltemplate_files/methane.lt" file
-contains these lines which refer to OPLSAA:
-
-import "oplsaa.lt"
-Methane inherits OPLSAA { ...
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh
deleted file mode 100755
index c27520076e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh
deleted file mode 100755
index 5cd2142a41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt
deleted file mode 100644
index bb8f0469cf..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "oplsaa.lt"
-
-# Atom type numbers are from the "oplsaa_subset.prm" 
-# file used to generate "oplsaa.lt".
-
-# atom         83   13    CT    "Methane CH4"
-# atom         85   46    HC    "Alkane H-C"
-
-Methane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
-    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
-    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
-    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
-    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
-  }
-
-  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #   The "." simply means this molecule is not a part of a larger molecule.)
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-    $bond:CH4 $atom:C $atom:H4
-  }
-
-} # Methane
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt
deleted file mode 100644
index 7c846cd937..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,15 +0,0 @@
-import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  103.5  xlo xhi
-   0.0  103.5  ylo yhi
-   0.0  103.5  zlo zhi
-}
-
-# Now add methane molecules:
-
-methanes = new Methane [10].move(0, 0, 10.35)
-                       [10].move(0, 10.35, 0)
-                       [10].move(10.35, 0, 0)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt
deleted file mode 100644
index 208d4b681f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-#unfix         fShakeSPCE
-thermo        500
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-#include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-run             500000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt
deleted file mode 100644
index a4f382118f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "reagd_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt
deleted file mode 100644
index 9c318e6654..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt
+++ /dev/null
@@ -1,30 +0,0 @@
-This example contains a mixture of water(SPCE) and methane.
-The methane molecules use OPLSAA force-field, but the water molecules do not.
-
----- Details ----
-
-The methane molecules in this example use the OPLSAA force-field.
-This means that the database of force-field parameters in "oplsaa.lt"
-will be used to generate angles, dihedrals, and impropers.
-The "moltemplate_files/methane.lt" file
-contains these lines which refer to OPLSAA:
-
-import "oplsaa.lt"
-Methane inherits OPLSAA { ...
-
-However the "SPCE" (water) molecules does NOT use a database to look up the
-force-field parameters for this tiny molecule.
-Instead, the "moltemplate_files/spce.lt" file declares all of the angle
-interactions, atom properties and force-field parameters for water explicitly.
-(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh
deleted file mode 100755
index c27520076e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
deleted file mode 100755
index 4fc8dda6d5..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
deleted file mode 100644
index bb8f0469cf..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "oplsaa.lt"
-
-# Atom type numbers are from the "oplsaa_subset.prm" 
-# file used to generate "oplsaa.lt".
-
-# atom         83   13    CT    "Methane CH4"
-# atom         85   46    HC    "Alkane H-C"
-
-Methane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
-    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
-    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
-    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
-    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
-  }
-
-  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #   The "." simply means this molecule is not a part of a larger molecule.)
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-    $bond:CH4 $atom:C $atom:H4
-  }
-
-} # Methane
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
deleted file mode 100644
index fdf6172a4b..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/cut/coul/long     0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/cut/coul/long     0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/cut/coul/long 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
deleted file mode 100644
index 3957d08eb7..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,26 +0,0 @@
-import "spce.lt"     # <- defines the "SPCE" (water) molecule type.
-import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.50  xlo xhi
-   0.0  41.50  ylo yhi
-   0.0  41.50  zlo zhi
-}
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-waters = new SPCE [12].move(0.00, 0.00, 3.45) 
-                  [12].move(0.00, 3.45, 0.00) 
-                  [12].move(3.45, 0.00, 0.00)
-
-# Now add methane molecules:
-
-methanes = new Methane [4].move(0, 0, 10.35)
-                       [4].move(0, 10.35, 0)
-                       [4].move(10.35, 0, 0)
-
-# Move the methane molecules slightly to reduce overlap with the water
-methanes[*][*][*].move(1.725, 1.725, 1.725)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt
deleted file mode 100644
index df9c1f95f2..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-unfix         fShakeSPCE
-thermo        50
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             2000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
deleted file mode 100644
index 9652779bb0..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt
deleted file mode 100644
index 8c00fe07fb..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt
+++ /dev/null
@@ -1,18 +0,0 @@
-The purpose of this example is to test the density of water
-constructed using the OPLSAA force-field.  (I think this is SPC water, not SPCE)
-
-I just wanted some kind of sanity check to make sure we are converting
-the OPLSAA parameters into moltemplate/LAMMPS format correctly.
-
-The "TEST_density_estimate.txt" contains the results of that test.
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh
deleted file mode 100755
index 049a1eac48..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,9 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
deleted file mode 100755
index 1c46d9d416..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
deleted file mode 100755
index ed4ac6f041..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # Optional:
-  # To check for missing angle,dihedral params run moltemplate this way instead:
-  # moltemplate.sh -checkff system.lt 
-
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
deleted file mode 100644
index 9dc50b389e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
+++ /dev/null
@@ -1,20 +0,0 @@
-This system contains 1728 water molecules
-(This is SPC water I think.)
-
-Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm.
-(that's when it crashed.  I'll worry about why later...)
-
-Anyway, the average volume was 52149.8 (in Angstroms^3)
-(for the last 80000 timesteps, after it had equilibrated)
-
-Given that the mass of water is 18.0154 grams per mole, I'm getting
-this value for the density:
-
-density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6)
-        = 0.991 (in grams per mL)
-
-I'm only looking for gross errors in the OPLSAA force-field.
-So I'm satisfied with a 1% error.
-But I realize this is not a particularly rigorous test.
-
-Andrew 2014-5-21
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
deleted file mode 100644
index e7f3d6d843..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
+++ /dev/null
@@ -1,86 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-
-import "oplsaa.lt"
-
-SPC inherits OPLSAA {
-
-  # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm"
-  # @atom:76  <-->  OW  "SPC Water O"
-  # @atom:77  <-->  HW  "SPC Water H"
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000
-    $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359
-    $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359
-  }
-
-  write("Data Bond List") {
-    $bond:OH1 $atom:O $atom:H1
-    $bond:OH2 $atom:O $atom:H2
-  }
-
-} # end of definition of "SPC" water molecule type
-
-
-
-
-
-
-
-
-
-
-
-###################### old version (SPCE) ######################
-#
-#SPCE {
-#
-#  write("Data Atoms") {
-#    $atom:O  $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000
-#    $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359
-#    $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359
-#  }
-#
-#  write_once("Data Masses") {
-#    @atom:O 15.9994
-#    @atom:H 1.008
-#  }
-#
-#  write("Data Bonds") {
-#    $bond:OH1 @bond:OH $atom:O $atom:H1
-#    $bond:OH2 @bond:OH $atom:O $atom:H2
-#  }
-#
-#  write("Data Angles") {
-#    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-#  }
-#
-#  write_once("In Settings") {
-#    bond_coeff   @bond:OH     harmonic               1000.0  1.0 
-#    angle_coeff  @angle:HOH   harmonic               1000.0  109.47
-#    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
-#    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
-#    group spce type  @atom:O  @atom:H
-#    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-#    # (Remember to "unfix" fShakeSPCE during minimization.)
-#  }
-#
-#  write_once("In Init") {
-#    # -- Default styles (for solo "SPCE" water) --
-#    units        real
-#    atom_style   full
-#    # (Hybrid force fields were not necessary but are used for portability.)
-#    pair_style   hybrid lj/cut/coul/long 10.0
-#    bond_style   hybrid harmonic
-#    angle_style  hybrid harmonic
-#    kspace_style pppm 0.0001
-#    pair_modify  shift yes
-#  }
-#
-#} SPCE
-###################################################################
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
deleted file mode 100644
index 5dd56c116f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
+++ /dev/null
@@ -1,16 +0,0 @@
-import "spc.lt"     # <- defines the "SPC" (water) molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.40  xlo xhi
-   0.0  41.40  ylo yhi
-   0.0  41.40  zlo zhi
-}
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-waters = new SPC [12].move(0.00, 0.00, 3.45) 
-                 [12].move(0.00, 3.45, 0.00) 
-                 [12].move(3.45, 0.00, 0.00)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
deleted file mode 100644
index 642880af2d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-#unfix         fShakeSPCE
-thermo        50
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-#include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             2000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
deleted file mode 100644
index 9652779bb0..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt
deleted file mode 100644
index f3ccf3b084..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt
+++ /dev/null
@@ -1,21 +0,0 @@
-This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong)
-(Thanks!)
-
-This is a simulation of propane using the OPLSUA force-field.
-(It uses the OPLSUA force field even though the file names begin with "oplsaa")
-
-IMPORTANT: This is NOT an all-atom simulation.
-           OPLSUA is a united-atom force-field.
-           Hydrogen atoms are not represented explicitly.
-           The force-field has been adjusted accordingly.
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh
deleted file mode 100755
index c27520076e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh
deleted file mode 100755
index 38a79dbf19..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh
+++ /dev/null
@@ -1,47 +0,0 @@
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  ######################### WEIRD LAMMPS QUIRK:###############################
-  # The default pair_style used with the OPLSAA forcefield requires that SOME
-  # atoms have non-zero charge.  Unfortunately, in this example none of them do.
-  # (This does not happen very often.)
-  # Since you don't need long-range coulombics in this example, LAMMPS will
-  # print out an error message and tell you to use a more efficient pair_style.
-  # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the
-  # shell:
-
-  echo "pair_style hybrid lj/cut 10.0" >> system.in.init
-  sed 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings > system.in.settings_
-  sed 's/kspace_style/#kspace_style/g' system.in.init > system.in.init_
-  mv system.in.settings_ system.in.settings
-  mv system.in.init_ system.in.init
-
-  # This will override the pair_style and pair_coeff commands in the
-  # system.in.init and system.in.settings files (created by moltemplate):
-
-  # Moltemplate generates various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-#
-# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
deleted file mode 100644
index d147a6d4c4..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
+++ /dev/null
@@ -1,31 +0,0 @@
-import "oplsaa.lt"
-
-
-Propane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:CH3a $mol:. @atom:10   0.0    -0.748  -0.015   0.024
-    $atom:CH2  $mol:. @atom:13   0.0     0.558   0.420  -0.278
-    $atom:CH3b $mol:. @atom:10   0.0     0.716   1.404   0.137
-  }
-
-  write('Data Bond List') {
-    $bond:CC1 $atom:CH3a $atom:CH2
-    $bond:CC2 $atom:CH2  $atom:CH3b
-  }
-
-  # These atom types are defined in the "oplsaa.lt" file (usually located
-  # in the "force_fields" subdirectory of the moltemplate distribution).
-  #    @atom:10  "N-Alkane CH3- (UA)"
-  #    @atom:13  "Alkanes -CH2- (UA)"
-  # 
-  # NOTE: UA means united atom (no explicit hydrogens).
-  #       The first 56 atoms in the "oplsaa.lt" file are united atoms
-  #
-  # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  # (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #  The "." simply means this molecule is not a part of a larger molecule.)
-
-}
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
deleted file mode 100644
index 6f266aac3d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,37 +0,0 @@
-import "propane.lt"
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  36.0  xlo xhi
-   0.0  36.0  ylo yhi
-   0.0  36.0  zlo zhi
-}
-
-# Now add methane molecules:
-
-propanes = new Propane [6].move(0, 0, 6)
-                       [6].move(0, 6, 0)
-                       [6].move(6, 0, 0)
-
-propanes[*][*][*].move(2.0, 2.0, 2.0)
-
-
-
-
-
-
-
-######################### WEIRD LAMMPS QUIRK:###############################
-# The default pair_style used with the OPLSAA forcefield requires that SOME
-# atoms have non-zero charge.  Unfortunately, in this example none of them do.
-# (This does not happen very often.)
-# Since you don't need long-range coulombics in this example, LAMMPS will
-# terminate with an error message and ask you to use a more efficient pair_style
-# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell
-#
-# echo "pair_style hybrid lj/cut 10.0" >> system.in.init
-# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings
-# sed -i 's/kspace_style/#kspace_style/g' system.in.init
-#
-# This will override the pair_style and pair_coeff commands in the
-# system.in.init and system.in.settings files (created by moltemplate):
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt
deleted file mode 100644
index c1115f67bb..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt
+++ /dev/null
@@ -1,43 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-thermo          500
-thermo_style    custom step temp etotal press vol
-minimize        6.0e-5 1.0e-6 500 400000
-
-write_data      system_after_min.data
-
-# -- simulation protocol --
-
-reset_timestep  0
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element
-velocity        all create 200.0 4928459 rot yes mom yes dist gaussian
-fix             fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0
-neigh_modify    delay  5  every  1  check  yes
-
-run             100000
-
-write_data      system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt
deleted file mode 100644
index 115bfe527f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt
+++ /dev/null
@@ -1,39 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-#read_data       "system.data"
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- simulation protocol --
-
-reset_timestep  0
-timestep        2.0
-thermo          500
-thermo_style    custom step temp etotal press
-dump            1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type
-dump_modify     1 element "C" "C"
-velocity        all create 200.0 4928459 rot yes mom yes dist gaussian
-fix             fxnvt all nvt temp 200.0 200.0 100.0
-neigh_modify    delay  5  every  1  check  yes
-
-run             1000000
-
-write_data      system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt
deleted file mode 100644
index 1303acbcac..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt
+++ /dev/null
@@ -1,54 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-This example shows an alternative way to setup the
-aluminum crystal loading simulation described here:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-by Mark Tschopp and Nathan R. Rhodes
-For additional backgroumd information, please consult that web page.
-
-In this example, I use moltemplate to build a "DATA" file for this system.
-(I can't think of a compelling reason to do this for simple simulations like
-this. But this approach might be useful if you want to artificially create
-unusual structures out of aluminum crystals, or mix them with other molecules.
-I created this example in response to a user request.)
-
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_mpi -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_mpi -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
-
-It will also create a number of other files, such as:
-dump.comp_0.cfg
-dump.comp_500.cfg
-dump.comp_20000.cfg
-Al_comp_100.def1.txt
-
-The dump.comp_*.cfg files can be visualized using
-AtomEye if you have AtomEye and ImageJ installed.
-The procedure for doing this is explained in the original tutorial at:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-The "Al_comp_100.def1.txt" file is a four-column text file containing:
-column 1:     v_strain = (lx - v_L0)/v_L0
-column 2:     -pxx/10000  (diagonal components of the stress tensor)
-column 3:     -pyy/10000
-column 4:     -pzz/10000
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
deleted file mode 100755
index 74e00f2510..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was (can be) downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh
deleted file mode 100755
index 393ceb8d86..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# This example shows an alternative way to setup the
-# aluminum crystal loading simulation described here:
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-# by Mark Tschopp and Nathan R. Rhodes
-# For additional backgroumd information, please consult that web page.
-#
-# In this example, I use moltemplate to build a "DATA" file for this system.
-# (I can't think of a compelling reason to do this for simple simulations like
-# this. But this approach might be useful if you want to artificially create
-# unusual structures out of aluminum crystals, or mix them with other molecules.
-# I created this example in response to a user request.)
-#
-# Use these commands to generate the LAMMPS input script and data file:
-
-moltemplate.sh system.lt
-
-# This will generate system.data, system.in.init, system.in.settings.
-# In addition to will need to download "Al99.eam.alloy" file.
-# (It was not included in this directory because if its large size.)
-# As of 2012-11, I was able to obtain it here:
-# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt
deleted file mode 100644
index f813c6f662..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt
+++ /dev/null
@@ -1,35 +0,0 @@
-
-import "al_cell.lt"  # <- this defines the unit cell for aluminum
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  40.50  xlo xhi
-   0.0  40.50  ylo yhi
-   0.0  40.50  zlo zhi
-}
-
-# The next command generates an array of 10x10x10 AlCell unit cells with
-# spacing 4.05 Angstroms.
-
-unitcells = new AlCell [10].move(0.00, 0.00, 4.05)
-                       [10].move(0.00, 4.05, 0.00)
-                       [10].move(4.05, 0.00, 0.00)
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in
deleted file mode 100644
index 677cc60cab..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in
+++ /dev/null
@@ -1,76 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-#
-# The run-settings below were stolen from:
-# 
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-
-compute csym all centro/atom fcc
-compute peratom all pe/atom 
-
-# EQUILIBRATION
-reset_timestep	0
-timestep 0.001
-velocity all create 300 12345 mom yes rot no
-fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
-
-# Set thermo output
-thermo 1000
-thermo_style custom step lx ly lz press pxx pyy pzz pe temp
-
-# Run for at least 10 picosecond (assuming 1 fs timestep)
-run 20000
-unfix 1
-
-# Store final cell length for strain calculations
-variable tmp equal "lx"
-variable L0 equal ${tmp}
-print "Initial Length, L0: ${L0}"
-
-######################################
-# DEFORMATION
-reset_timestep	0
-
-fix             1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
-variable srate equal 1.0e10
-variable srate1 equal "-v_srate / 1.0e12"
-fix             2 all deform 1 x erate ${srate1} units box remap x
-
-# Output strain and stress info to file
-# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
-# p2, p3, p4 are in GPa
-variable strain equal "(lx - v_L0)/v_L0"
-variable p1 equal "v_strain"
-variable p2 equal "-pxx/10000"
-variable p3 equal "-pyy/10000"
-variable p4 equal "-pzz/10000"
-fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no
-
-# Use cfg for AtomEye
-dump 		dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz
-dump_modify     dAtomEye element Al
-
-# For users without AtomEye (like me), I decided to create a regular dump file:
-dump            dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz
-
-# Display thermo
-thermo 	1000
-thermo_style	custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
-
-run             20000
-
-######################################
-# SIMULATION DONE
-print "All done"
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh
deleted file mode 100755
index c041ccb9f9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-
-# to be followed by
-
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh
deleted file mode 100755
index 68cad16a79..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt
deleted file mode 100644
index 88d0e22c41..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
deleted file mode 100644
index 1f0f0f61b5..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt
deleted file mode 100644
index e67b228e9e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt
+++ /dev/null
@@ -1,81 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 16 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:    9.043  7.832  7.361
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect16 {
-
-  # Create a 3-dimensional array of 16 water molecules
-
-  wat = new SPCE[4][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 3.545 1.970
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 0.371 1.711
-    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
-    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
-    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 2.611 3.291
-    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
-    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
-    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 1.305 0.390
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 5.221 0.390
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
-    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
-    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
-    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 4.287 1.711
-    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
-    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
-    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 2.611 4.070
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 1.305 6.972
-    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
-    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
-    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 3.545 5.391
-    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
-    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
-    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 0.371 5.651
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 4.287 5.651
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
-    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
-    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
-    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 5.221 6.972
-    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
-    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
-    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
-  }
-} # SpceIceRect16
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt
deleted file mode 100644
index 0a52d82981..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt
+++ /dev/null
@@ -1,129 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 32 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:   9.043  15.663  7.361
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect32 {
-
-  # Create a 3-dimensional array of 32 water molecules
-
-  wat = new SPCE[4][4][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 2.611 3.291
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 1.305 0.390
-    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
-    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
-    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 3.545 1.970
-    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
-    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
-    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 0.371 1.711
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 4.287 1.711
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
-    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
-    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
-    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 5.221 0.390
-    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
-    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
-    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
-    $atom:wat[0][2][0]/O  $mol:wat[0][2][0] @atom:SPCE/O -0.8476   1.131 10.443 2.300
-    $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   0.322 9.976 1.970
-    $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   1.131 11.377 1.970
-    $atom:wat[1][2][0]/O  $mol:wat[1][2][0] @atom:SPCE/O -0.8476   3.391 9.137 1.381
-    $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   2.582 9.604 1.711
-    $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   3.391 8.203 1.711
-    $atom:wat[2][2][0]/O  $mol:wat[2][2][0] @atom:SPCE/O -0.8476   5.652 10.443 2.300
-    $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   4.843 9.976 1.970
-    $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   5.652 10.443 3.291
-    $atom:wat[3][2][0]/O  $mol:wat[3][2][0] @atom:SPCE/O -0.8476   7.912 9.137 1.381
-    $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.103 9.604 1.711
-    $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.912 9.137 0.390
-    $atom:wat[0][3][0]/O  $mol:wat[0][3][0] @atom:SPCE/O -0.8476   1.131 13.053 1.381
-    $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.940 13.520 1.711
-    $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.131 13.053 0.390
-    $atom:wat[1][3][0]/O  $mol:wat[1][3][0] @atom:SPCE/O -0.8476   3.391 14.358 2.300
-    $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   4.200 13.891 1.970
-    $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   3.391 15.292 1.970
-    $atom:wat[2][3][0]/O  $mol:wat[2][3][0] @atom:SPCE/O -0.8476   5.652 13.053 1.381
-    $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   6.461 13.520 1.711
-    $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   5.652 12.119 1.711
-    $atom:wat[3][3][0]/O  $mol:wat[3][3][0] @atom:SPCE/O -0.8476   7.912 14.358 2.300
-    $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   8.721 13.891 1.970
-    $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   7.912 14.358 3.291
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 3.545 5.391
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 0.371 5.651
-    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
-    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
-    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 2.611 4.070
-    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
-    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
-    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 1.305 6.972
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 5.221 6.972
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
-    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
-    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
-    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 4.287 5.651
-    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
-    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
-    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
-    $atom:wat[0][2][1]/O  $mol:wat[0][2][1] @atom:SPCE/O -0.8476   1.131 10.443 5.061
-    $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.940 9.976 5.391
-    $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.131 10.443 4.070
-    $atom:wat[1][2][1]/O  $mol:wat[1][2][1] @atom:SPCE/O -0.8476   3.391 9.137 5.981
-    $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   4.200 9.604 5.651
-    $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   3.391 9.137 6.972
-    $atom:wat[2][2][1]/O  $mol:wat[2][2][1] @atom:SPCE/O -0.8476   5.652 10.443 5.061
-    $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   6.461 9.976 5.391
-    $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   5.652 11.377 5.391
-    $atom:wat[3][2][1]/O  $mol:wat[3][2][1] @atom:SPCE/O -0.8476   7.912 9.137 5.981
-    $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   8.721 9.604 5.651
-    $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   7.912 8.203 5.651
-    $atom:wat[0][3][1]/O  $mol:wat[0][3][1] @atom:SPCE/O -0.8476   1.131 13.053 5.981
-    $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   0.322 13.520 5.651
-    $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   1.131 12.119 5.651
-    $atom:wat[1][3][1]/O  $mol:wat[1][3][1] @atom:SPCE/O -0.8476   3.391 14.358 5.061
-    $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   2.582 13.891 5.391
-    $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   3.391 14.358 4.070
-    $atom:wat[2][3][1]/O  $mol:wat[2][3][1] @atom:SPCE/O -0.8476   5.652 13.053 5.981
-    $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   4.843 13.520 5.651
-    $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   5.652 13.053 6.972
-    $atom:wat[3][3][1]/O  $mol:wat[3][3][1] @atom:SPCE/O -0.8476   7.912 14.358 5.061
-    $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.103 13.891 5.391
-    $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.912 15.292 5.391
-  }
-} # SpceIceRect32
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt
deleted file mode 100644
index f887c6efd1..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 8 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect8 {
-
-  # Create a 3-dimensional array of 8 water molecules
-
-  wat = new SPCE[2][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
-  }
-} # SpceIceRect8
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt
deleted file mode 100644
index b4f22f9dcf..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-import "spce_ice_rect8.lt"
-
-cells = new SpceIceRect8 [3].move(4.521, 0.0,  0.0) 
-                         [2].move( 0.0, 7.832, 0.0)
-                         [2].move( 0.0,  0.0, 7.362)
-  
-write_once("Data Boundary") {
-  0 13.563  xlo xhi
-  0 15.664  ylo yhi
-  0 14.724  zlo zhi
-}
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt
deleted file mode 100644
index efa4fca484..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# You can run LAMMPS this way
-#   lmp_linux -i run.in.npt
-# (Assuming your LAMMPS binary is named "lmp_linux")
-#
-# PREREQUISITES:
-# You will need these files (created by moltemplate.sh):
-#    system.data, system.in.init, system.in.settings
-# (See README_setup.sh for details)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fSHAKE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        2.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-thermo          100
-
-#restart         10000  restart_npt
-
-run             20000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt
deleted file mode 100644
index 1815e1da70..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# You can run LAMMPS this way
-#   lmp_linux -i run.in.nvt
-# (Assuming your LAMMPS binary is named "lmp_linux")
-#
-# PREREQUISITES:
-# You will need these files (created by moltemplate.sh):
-#    system.in.init, system.in.settings (See README_setup.sh)
-# You will also need this file: system_after_npt.data
-# This file is created by running LAMMPS on the run.in.npt file.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates after pressure equilibration
-read_data    system_after_npt.data
-
-# (Or, if you prefer, you can read the original coordinates using
-#  read_data     system.data)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep        2.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-
-thermo          500
-
-
-#restart         10000  restart_nvt
-
-
-run             50000
-
-write_data  system_after_nvt.data
-
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt
deleted file mode 100644
index 3c58fd009e..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt
+++ /dev/null
@@ -1,51 +0,0 @@
-This is a small version of a carbon-nanotube, water capillary system.
-It was inspired by this paper:
-
-    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-
--------- Requirements: -------
-To run this system at constant pressure, it might help to compile LAMMPS
-with the optional RIGID package, and use "fix rigid" on the carbon.
-(The use of fix rigid is controversial.)  Running at NVT does not require this.
-------------------------------
-
-Note: To investigate the behavior from that paper, it might be a good
-      idea to increase the size of the water reservoir, the spacing between
-      the walls, and the size of the system in the X and Y directions.
-
-Note: Explicit carbon-carbon bonds:
-      In the graphene and nanotube structures, I did not try to connect the
-      carbon atoms together with bonds.  Instead we will hold these structures
-      rigid by not integrating their equations of motion.
-      (If you want to simulate movement of the carbon atoms at high
-       temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields
-       available for simulating the behaviour of carbon in graphite. I know
-       that you don't need to specify bonds to use these force fields.  I do
-       not know know if these force fields work for nanotubes or graphene.)
-
-Note: Other modeling tools:
-      If you need explicit bonds between carbon atoms, then you must add them
-      yourself or use a different tool. Currently (2012-10-20), moltemplate does
-      not generate bonds automatically.  The "Nanotube Builder" and "topotools"
-      plugins for for VMD can generate a nanotube with bonds in LAMMPS data
-      format.  You can then convert this data file to .LT format using the
-      ltemplify.py utility and then import it into another .LT file and play
-      with it later.  (In the "cnad-cnt" example, the carbon nanotube was built
-      using "Nanotube Builder" and topotools, and processed with ltemplify.py)
-
-
-# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
-#           A real junction would be curved and deformed near the boundary,
-#           (not 90 degrees) and it would not be built entirely from hexagons.
-#           (This is not a problem in this example because the carbon atoms
-#           are immobilized.)  If you want to simulate the behavior of
-#           real graphene or nanotube junctions, you must be more careful.
-#          To solve this problem:
-#           Moltemplate allows you to move, customize or delete individual
-#           atoms near the boundary.  You can move atoms by overwriting their
-#           coordinates using additional write("Data Atoms") statements (after
-#           the walls and tube are created).  You can also change their charge.
-#          Alternately, you could start with the structure provided here, and
-#           relax/minimize the coordinates of the carbon atoms using LAMMPS
-#           before using it in other simulations.
-#          Or you could do both (customization & minimization).
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh
deleted file mode 100755
index 98054c5551..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-                         # (WARNING: The "run.in.npt" example has not been
-                         #           rigorously tested and may fail.)
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt
deleted file mode 100644
index 04ff1f2e75..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt
+++ /dev/null
@@ -1,77 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1,
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh
deleted file mode 100755
index 15fe07133f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh
+++ /dev/null
@@ -1,32 +0,0 @@
-# This is a small version of a carbon-nanotube, water capillary system.
-# It was inspired by this paper:
-#
-#    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-#
-# Note: To investigate the behavior from that paper, you would have to increase
-#       the spacing between the two graphene sheets to prevent the water from
-#       making contact with the lower graphene wall.
-#
-# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
-#               2) The "RIGID" LAMMPS package may be needed later
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-#
-# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment
-# variable to access it.  (See installation instructions.)
-# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
-# are not in this directory, but are in the "force_fields" subdirectory
-# distributed with moltemplate.
-#
-# -----------------------------------------------------------
-#
-# To run moltemplate, use:
-
-moltemplate.sh system.lt
-
-# If you have VMD installed, you can run it this way to visualize the system:
-#
-# moltemplate.sh -vmd system.lt
-#
-# Either way, this will generate the following files (which LAMMPS reads):
-#    system.data, system.in, system.in.init, system.in.settings
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt
deleted file mode 100644
index 3bc476c3ab..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-# The minimal unit cell for graphine contains only 2 atoms:
-# (which I arbitrarily named "C1" and "C2")
-
-Graphene {
-
-  # atomID   molID     atomType charge      x              y         z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355   0.0000
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355   0.0000
-  }
-
-  # Now define the "C" atom type
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-  write_once("In Settings") {
-    #              i       j                             epsilon     sigma
-    pair_coeff  @atom:C @atom:C  lj/cut/coul/long       0.068443     3.407
-    
-    # The Lennard-Jones parameters above were chosen to realistically model
-    # the interaction between graphene and water
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-    # NOTE: If you want to simulate movement of the carbon atoms, then you must
-    # choose a more appropriate force field for the carbon atoms, such as
-    # AIREBO or Tersoff.   You can do this by editing the "pair_coeff" above.
-    # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134,
-    #  demonstrates how to use the AIREBO potential in LAMMPS.)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group Cgraphene type @atom:C
-  }
-  write_once("In Init") {
-    # -- Default styles (used in this file for graphene carbon) --
-    units       real
-    atom_style  full   #(full enables you to to add other molecules later)
-    pair_style  hybrid  lj/cut/coul/long  10.0
-  }
-} # Graphene
-
-
-
-
-# This is a 2-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0)    
-# (1.2297560733739,  2.13,    0)
-#
-# You can create a sheet of single-layer graphene this way:
-#
-# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
-#                              [3].move(1.229756, 2.13, 0)
-#
-# For thicker sheets, follow the instructions in the "graphite.lt" file.
-#
-# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
-#       To increase it to 1.422 Angstroms, uncomment the following line:
-#
-# Graphene.scale(1.0014084507042254)    # 1.0014084507042254 = 1.422 / 1.42
-#
-# You will have to change the unit cell lattice vectors (see above) accordingly
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt
deleted file mode 100644
index 888b9cce8c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-
-import "graphene.lt"
-
-# -------------- graphene sheet -----------------
-
-# Notes:
-#    Hexagonal lattice with:
-# d = length of each hexagonal side  = 1.42 Angstroms
-# L = length of each hexagon = 2*d   = 2.84 Angstroms
-# W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478 Angstroms
-# w =  width of hexagon rows = 1.5*d = 2.13 Angstroms
-
-Wall {
-  unitcells = new Graphene [14].move(1.2297560733739, 2.13, 0)
-                           [13].move(2.4595121467478,   0,  0)
-
-  unitcells[*][*].move(-24.595121467478, -14.91, 0.000)
-
-  # Now cut a hole in the graphene sheet roughly where the nanotube is located
-  delete unitcells[5][7-8]   # delete 2 unit cells (2 atoms each, 4 atoms total)
-  delete unitcells[6][6-8]   # delete 3 unit cells (2 atoms each, 6 atoms total)
-  delete unitcells[7][5-8]   # delete 4 unit cells (2 atoms each, 8 atoms total)
-  delete unitcells[8][5-7]   # delete 3 unit cells (2 atoms each, 6 atoms total)
-  delete unitcells[9][5-6]   # delete 2 unit cells (2 atoms each, 4 atoms total)
-  # Optional fine tuning: delete a few additional atoms around the edges
-  delete unitcells[5][6]/C2   # delete a single atom
-  delete unitcells[6][5]/C2   # delete a single atom
-  delete unitcells[6][9]/C1   # delete a single atom
-  delete unitcells[8][4]/C2   # delete a single atom
-  delete unitcells[8][8]/C1   # delete a single atom
-  delete unitcells[9][7]/C1   # delete a single atom
-}
-
-# Make two copies of the wall, and place them on either end of the nanotube
-
-wall1 = new Wall.move(0, 0, 32.0)
-wall2 = new Wall.move(0, 0, 58.26)
-
-# WARNING:  A reader has pointed out :
-#    THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
-#    A real junction would likely be curved near the boundary, 
-#    not a 90 degree junction.  (Although both graphene and nanotubes
-#    consist of hexagons of carbon atoms, you would need 6 heptagons
-#    near the junction between the nanotube and the graphene 
-#    to account for the negative Gaussian curvature there).
-# To solve this problem:
-#    Moltemplate allows you to move, add, customize or delete individual
-#    atoms near the boundary.  You can move atoms by overwriting their 
-#    coordinates using additional write("Data Atoms") statements (after
-#    the walls and tube are created).  You can also adjust their partial charge.
-# Alternately, you could start with the structure provided here, add or delete
-#    atoms if necessary, and relax/minimize the coordinates of the carbon 
-#    atoms using LAMMPS.  You could also run a high temperature annealing
-#    simulation to relax their positions.  If it helps, the AIREBO 
-#    force-field has used in LAMMPS to simulate carbon nanotubes breaking:
-#     http://scitation.aip.org/content/aip/journal/jcp/134/20/10.1063/1.3594197
-#     http://lammps.sandia.gov/pictures.html#cnt
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt
deleted file mode 100644
index 49fb49fb08..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-import "graphene.lt"  # defines "Graphene"
-
-
-# ------------   Graphite  -----------
-#
-# Note: For graphite: sheets stacked in the Z direction are separated by a
-#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
-#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
-#       you could use:
-#   sheet2 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet2[*][*].move(0,  1.42, 3.35)
-#   sheet3 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet3[*][*].move(0, -1.42, 6.70)
-#   etc...
-#
-#       This should work fine.
-#       However, to build a thick sheet of graphite, it may be less trouble
-#       to use a 4-atom unit cell which includes two graphene layers.
-#       Here is one way to do that:
-
-Graphite inherits Graphene {
-
-  # This allows us to access access the "@atom:C" carbon atom type
-  # whose properties are defined in the "Graphene" object (see "graphene.lt").
-  # That atom is NOT globally defined.  It belongs to the "Graphene" object.
-  # This is one way to access it.  Alternately, you could redefine it here
-  
-  # atomID   molID     atomType charge       x               y       z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355  0.0
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355  0.0
-    $atom:C3  $mol:...  @atom:C   0.0  -0.61487803668695  1.065  3.35
-    $atom:C4  $mol:...  @atom:C   0.0   0.61487803668695  1.775  3.35
-  }
-
-  # Note: The first two lines in the "Data Atoms" section override the positions
-  #       of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene"
-  #       (which this object inherits).  This is okay.
-
-} # Graphite
-
-
-
-
-
-
-# This is a 3-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0 )    
-# (1.2297560733739,  2.13,    0 )
-# (  0,                0,   6.70)
-
-# Then you could create a thick sheet of graphite this way:
-#
-#   graphite = new Graphite [10].move(2.4595121467478,0,0)
-#                           [10].move(1.2297560733739,2.13,0)
-#                            [5].move(0,0,6.70)
-#
-# (Your graphite slab will contain an even number of graphene sheets.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt
deleted file mode 100644
index 06a5e94338..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt
+++ /dev/null
@@ -1,101 +0,0 @@
-import "graphene.lt"
-
-# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane.
-# In the next line, we will create a new version of the graphene unit cell
-# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis:
-
-GrapheneXZ = Graphene.rot(90,1,0,0)
-
-# ------------------ nanotube ---------------
-
-# Now use this to build a simple ("zigzag") nanotube where the long-axis of each
-# hexagon is aligned with the tube axis (along the Z direction).  If the 
-# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of 
-# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon
-# bond length.  If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms
-# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms.
-
-
-
-nanotube = new GrapheneXZ.move(0, 5.457193512764, 0)            # 5.45 = R
-                  [14].rot(25.7142857,0,0,1)                    #25.7=360/14
-                  [12].rot(12.8571429,0,0,1).move(0, 0, 2.13)   #12.9=180/14
-                                                                #2.13= d*1.5
-
-
-                  # Note: The length is 12 hexegons, the circumference is
-                  # 14 hexegons (~=25.56 and 34.43 Angstroms, respectively).
-
-
-# Move all of the unit-cells in the nanotube between the two graphene sheets.
-
-nanotube[*][*].move(0, 0, 33.42)
-
-
-
-
-
-# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE -------------
-# 
-# The approach shown here works well for "zig-zag" nanotubes.
-# Nanotubes with other chiralities are more difficult to make this way
-# (because the tube axis is no longer perpendicular to graphene basis vectors).
-# For those nanotubes, I recommend using an external program to generate
-# a LAMMPS data file for the nanotube.  If you want to combine the tube
-# with other molecules created by moltemplate, you can then import it into 
-# moltemplate as a molecule object using the "ltemplify.py" utility.  Details:
-# 
-#  ---   VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) ---
-# 
-# The nanotube-builder for VMD can generate nanotubes (with smooth tips)
-# for any chirality.  These tubes also have explicit bonds between carbons:
-# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
-# 
-# The resulting nanotube can be converted to a data file using topotools:
-# https://sites.google.com/site/akohlmey/software/topotools
-# To do that, select the "Extensions"->"Tk Console" menu and enter
-# 
-# topo writelammpsdata nanotube.data full
-# 
-#  --- ltemplify.py ---
-# 
-# That data file can be converted to moltemplate format (an .LT file) 
-# using the "ltemplify.py" utility.
-# 
-# The first step is to create a short input script containing the atom_style
-# command (ltemplify.py will read this script. Presumably atom_style is "full").
-# 
-# echo "atom_style full" > nanotube.in
-# 
-# Then run ltemplify to convert nanotube.data into a moltemplate file:
-# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt
-# 
-# You will need to edit the "nanotube.lt" file to replace all of the 
-# "@atom:type1" atoms types file to match the carbon atom types in the other lt
-# files (ie "@atom:../C").  If you don't plan on defining bonded interactions
-# between carbon atoms, then be sure to remove the write("Data Bonds") section
-# of the "nanotube.lt" file (if it is present).
-# 
-# Finally make sure the "system.lt" contains these lines:
-#
-# import "nanotube.lt"
-# nanotube = new Nanotube.move(?,?,?)
-#
-# (Replace ?,?,? with the location where you want the nanotube to go.
-#  You can also rotate it using .rot(angle,axisx,axisy,axiz).)
-# 
-# ... and then run moltemplate the normal way
-# 
-# Let me know if you run into trouble with this approach, 
-# and I will make note of that in this file.
-# 
-#  --- links ---
-# Note: there are numerous programs for specifying the coordinates 
-# of the atoms in a nanotube, some of which are below.
-# http://www.nanotube.msu.edu/tubeASP/
-# http://turin.nss.udel.edu/research/tubegenonline.html
-# http://www.ugr.es/~gmdm/java/contub/contub.html
-# (You can load coordinates into moltemplate using the "-xyz" or "-pdb"
-#  arguments. However currently (2013-12-01), the file must contain coordinates
-#  for all of the atoms in your sytem, not just the nanotube.)
-# -------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
deleted file mode 100644
index d40da62b99..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/cut/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/cut/coul/long  0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/cut/coul/long 9.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
deleted file mode 100644
index d7c610fc0c..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-# This is a small version of a carbon-nanotube, water capillary system.  It was
-# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-
-import "graphene_walls.lt"
-
-import "nanotube.lt"
-
-import "water_box.lt"
-
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
- -15.98682895386 15.98682895386  xlo xhi
- -14.91          14.91           ylo yhi
- -31.0           31.00           zlo zhi
-}
-
-# ---------------------------------------------
-
-write_once("In Settings") {
-  # --- We must eventually specify the interactions between the atoms ---
-  # --- in different molecule types (graphene-water interactions).    ---
-  # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
-
-  pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28
-  pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0   3.28
-}
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
deleted file mode 100644
index c825276f5a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "spce.lt"
-
-# --------------- water ------------------
-
-# Create a rhombohedral box of water. (A rectangular box works also.)
-
-wat  =  new SPCE  [9].move(3.5526287,    0,      0 )
-                  [9].move(1.77631435, 3.3133,   0 )
-                  [6].move(   0,         0,    3.45)
-
-# Optional: Center the water box at the origin. (Not really necessary.)
-
-wat[*][*][*].move(-23.9802437, -14.90985, 11.47)
-
-# --------------- Note: -----------------
-# The spacing between water molecules does not matter much as long as it is
-# reasonable. (I adjusted the spacing try to insure that the waters are spread 
-# uniformly throughout the box.  We do not want bubles to form if there are 
-# gaps near the XY periodic boundaries.)  We will have to equilibrate it later.
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt
deleted file mode 100644
index 2728a1f5ac..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt
+++ /dev/null
@@ -1,147 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (You do not need to run LAMMPS to equilibrate the system before
-#      using this file.)
-#
-#        Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-# The use of fix rigid is controversial.  This method is demonstrated below.
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.  This simulation may fail.
-# (However the "run.in.nvt" example in this directory should work.)
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
-neigh_modify exclude group Cgraphene Cgraphene
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-# (Note: The "Cgraphene" group was defined in system.in.settings.)
-
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          200  # time interval for printing out "thermo" data
-
-
-
-
-
-# ------------------------- NPT ---------------------------
-
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
-
-# Comment:
-# The use of "fix rigid" to immobilize an object is somewhat controversial.
-# Feel free to omit it.
-# (Neither Trung or Steve Plimpton use fix rigid for immobilizing 
-#  molecules, but I noticed that at NPT, it does a better job of maintaining 
-#  the correct volume.  However "fix rigid" has changed since then (2011), 
-#  so this may no longer be true.  Please use this example with caution.)
-
-
-
-# Thermostat+Barostat
-# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
-
-#  ----------------------------------------
-
-# The next two lines recalculate the temperature using
-# only the mobile degrees of freedom (ie. water atom velocities):
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-reset_timestep 0
-
-timestep 0.25
-
-run    100000
-
-timestep 0.5
-
-run    200000
-
-# Hopefully the barostat is no longer oscillating. Increase the timestep and
-# also get get rid of "drag 2.0". (A non-zero drag parameter will result in
-# unrealistic fluctuations of volume under NPT conditions.)
-# drag 2.0  <-- commenting out
-#
-# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction
-unfix fxMoveStuff
-fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile
-fix_modify fxMoveStuff temp tempMobile
-
-timestep 0.5
-
-run    1000000
-
-write_data  system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
-
-
-
-
-
-
-# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
-#
-# Use of the following is not recommended:
-#
-# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
-# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
-#
-# In my experience, the system becomes unstable when applying "fix rigid/npt"
-# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
-# (It is probably a bad idea to use two barostats simultaneously.)
-# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt
deleted file mode 100644
index 86253c45b9..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt
+++ /dev/null
@@ -1,78 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (You do not need to run LAMMPS to equilibrate the system before
-#      using this file.)
-
-# ----------------------------- Initialization Section --------------------
-
-include system.in.init
-
-
-# ----------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-
-# ----------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
-neigh_modify exclude group Cgraphene Cgraphene
-
-# ----------------------------- Run Section -------------------------------
-
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-# (Note: The "Cgraphene" group was defined in system.in.settings.)
-
-
-
-# -- minimization protocol --
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair #ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-# Integrate the equations of motion:
-fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-fix_modify fxMoveStuff temp tempMobile
-
-
-timestep        2.0
-run		5000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
deleted file mode 100755
index 6f66c68f1a..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-
-# or
-
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
deleted file mode 100755
index 68cad16a79..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
deleted file mode 100644
index e345be951d..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05}
-    pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
deleted file mode 100644
index ff52a7db97..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
+++ /dev/null
@@ -1,68 +0,0 @@
-# We define two molecule classes to represent Na+ and Cl- ions, respectively.
-# They both contain only one atom.
-
-# In moltemplate each molecule type is stored in a file whose format mimics the
-# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections.
-# Once defined, these molecules may be copied and moved to build larger systems.
-
-
-NaIon {
-
-  #  ---- Definition of "NaIon" ----
-
-  # AtomID  MolID  AtomType  charge   X       Y         Z
-  write("Data Atoms") {
-    $atom:Na $mol @atom:Na    1.0    0.00000  0.00000   0.000000
-  }
-
-  write_once("Data Masses") {
-    @atom:Na 22.9898
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:Na @atom:Na  0.3526418 1.079769246386
-  }
-  # (explanation:  http://lammps.sandia.gov/doc/pair_charmm.html)
-
-} # NaIon
-
-
-
-
-ClIon {
-
-  #  ---- Definition of "ClIon" ----
-
-  # AtomID  MolID  AtomType  charge   X       Y         Z
-  write("Data Atoms") {
-    $atom:Cl $mol  @atom:Cl  -1.0  0.00000  0.00000   0.000000
-  }
-
-  write_once("Data Masses") {
-    @atom:Cl 35.453
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:Cl @atom:Cl   0.0127850  2.711
-  }
-  # (explanation:  http://lammps.sandia.gov/doc/pair_charmm.html)
-
-} # ClIon
-
-
-
-
-
-
-# Note: Monovalent ion parameters for Ewald and SPC/E water
-#       are from: Joung & Cheatham JPCB (2008)
-# These Lennard Jones parameters match the parameters for ions
-# in SPC/E water in the "frcmod.ionsjc_spce" file distributed 
-# with Amber (the 2010 version).
-#
-# The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
-# However sigma must be divided by 2^(1/6), because they use the alternate
-# Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
-# pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
-# (Note: This change does not effect the epsilon parameter.)
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
deleted file mode 100644
index db5e7df3b3..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,114 +0,0 @@
-# In moltemplate each molecule type is stored in a file whose format mimics the
-# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections.
-# Once defined, these molecules can be copied and moved to build larger systems.
-#
-# "SPCE" ("extended simple point charge") is one of several popular water models
-# (See Berendsen H.J.C et al., J.Phys.Chem. Vol91 pp.6269-6271,1987 for details)
-#
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-
-SPCE {
-
-  #  ---- Definition of the "SPCE" (water molecule type) ----
-
-  # The "Data Atoms" section is a list of atom attributes (type, charge, x,y,z)
-  # AtomID  MoleculeID AtomType Charge   X        Y        Z
-
-  write("Data Atoms") {
-    $atom:o    $mol    @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:h1   $mol    @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:h2   $mol    @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
-  #       If we put "$mol" there, moltemplate will generate this integer for you
-
-  # A list of the bonds in the molecule:
-  # BondID    BondType  AtomID1  AtomID2
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:o $atom:h1
-    $bond:OH2 @bond:OH $atom:o $atom:h2
-  }
-
-  # A list of the angles in the molecule:
-  # AngleID    AngleType  AtomID1  AtomID2 AtomID3
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:h1 $atom:o $atom:h2
-  }
-
-  # The mass of each atom type:
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-
-  # ---- Where to put force field parameters? ----
-  # Moltemplate allows you to specify force-field parameters anywhere you want.
-  # Sometimes it is convenient to nest them within a molecule's definition.
-  # For more complicated simulations, it's convenient to define a "ForceField"
-  # object containing force field parameters shared by many different types of 
-  # molecules. (Since this is a simple example, there is no need to do that.)
-  
-  # The "In Settings" section contains LAMMPS commands which typically define 
-  # force-field parameters (eg "pair_coeff") and constraints (eg "fix shake")
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH           1000.0  1.0 
-    # explanation:  http://lammps.sandia.gov/doc/bond_harmonic.html
-
-    angle_coeff  @angle:HOH         1000.0  109.47
-    # explanation:  http://lammps.sandia.gov/doc/angle_harmonic.html
- 
-    pair_coeff   @atom:O @atom:O    0.1553  3.166 
-    pair_coeff   @atom:H @atom:H    0.0     2.058
-    # explanation:  http://lammps.sandia.gov/doc/pair_charmm.html
-
-    # OPTIONAL: We want the water molecules to behave like rigid objects, so 
-    # we apply the "SHAKE" constraint to the group of atoms in water molecules.
-    # (SHAKE is used to make bonds and angles rigid.)
-
-    group gSPCE type  @atom:O  @atom:H
-    # explanation:  http://lammps.sandia.gov/doc/group.html
-
-    fix fShakeSPCE gSPCE shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # explanation:  http://lammps.sandia.gov/doc/fix_shake.html
-    # (Remember to "unfix" fSHAKE during minimization.)
- 
-  }
-
-  # LAMMPS requires that some commands must be issued in a certain order.
-  #   (IE.  You must inform LAMMPS the kind of simulation you wish to run
-  #    before supplying LAMMPS with numeric parameters for that simulation.)
-  # The "In Init" section is where you put commands which must be run before
-  # all other commands in the simulation (such as the commands in "In Settings")
-
-  write_once("In Init") {
-
-    units        real
-    # explanation:  http://lammps.sandia.gov/doc/units.html
-
-    # Specify the attributes of the particles in our system (eg. "full")
-    atom_style   full
-    # explanation:  http://lammps.sandia.gov/doc/atom_style.html
-
-    # Specify the kinds of formulas we want to use to calculate
-    # the forces in our system (ie. force-field "styles")
-    bond_style   harmonic
-    angle_style  harmonic
-    pair_style   lj/charmm/coul/long 9.0 10.0 10.0
-    pair_modify  mix arithmetic
-    # explanation:  http://lammps.sandia.gov/doc/pair_modify.html
-    kspace_style pppm 0.0001
-    # explanation:  http://lammps.sandia.gov/doc/kspace_style.html
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
deleted file mode 100644
index 284d042d73..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
+++ /dev/null
@@ -1,50 +0,0 @@
-import "spce.lt"  # <- This defines the SPCE water molecule.
-
-import "ions.lt"  # <- This defines the ions "NaIon" and "ClIon".
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  34.50  xlo xhi
-   0.0  34.50  ylo yhi
-   0.0  34.50  zlo zhi
-}
-
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-wat  = new SPCE [10].move(0.00, 0.00, 3.45) 
-                [10].move(0.00, 3.45, 0.01) 
-                [10].move(3.45, 0.01, 0.01)
-
-# We now create a 2x2x2 lattice of Na+ and Cl- ions:
-
-na = new NaIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-
-cl = new ClIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-na[*][*][*].move(5,5,5)
-cl[*][*][*].move(12,12,12)
-
-# (The (5,5,5) and (12,12,12) translational shifts
-#  prevent the Na and Cl ions from overlapping
-#  with the water molecules or each other.)
-
-
-
-
-# Comment:  Fortunately the ions and the water in this example share the 
-# same force-field styles (so their was no need to use "hybrid" styles).
-# If this were not the case, you might need to add something like this.
-#
-# write_once("In Init") {
-#   # -- Styles for the combined system (overrides earlier settings) --
-#   pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE
-#   bond_style   hybrid harmonic NEWBONDSTYLE
-#   angle_style  hybrid harmonic NEWANGLESTYLE
-# }
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
deleted file mode 100644
index 9bd2f15f46..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
deleted file mode 100644
index fb0642332f..0000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the restart file instead of the data file, 
-#       then you should not need to minimize the system beforehand..
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt
deleted file mode 100644
index 6b8cc5a172..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt
+++ /dev/null
@@ -1,30 +0,0 @@
-This example was intended to demonstrate the flexibility of LAMMPS and
-moltemplate.
-
-This is a relatively complex example containing two different types of
-coarse-grained (united-atom) molecules.  This simulation uses the 3-body
-(non-pairwise-additive) coarse-grained "mW" water model:
-Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
-Simulations using the "mW" water model can be several orders of magnitude
-faster than simulations using simple all-atom models such as SPCE or TIP3P.
-
-The united-atom TraPPE force field was used for the cyclododecane molecules.
-
-Any force-field available in LAMMPS can be used with moltemplate. New force-fields are added by end users regularly. For a current list, see:
-http://lammps.sandia.gov/doc/Section_commands.html#pair-style-potentials
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
-
-
--------- REQUIREMENTS: ---------
-  This example requires the "MANYBODY" package.
-  If lammps complains of a missing pair style enter "make yes-MANYBODY"
-  into the shell before compiling lammps.  For details see:
-  http://lammps.sandia.gov/doc/Section_start.html#start_3
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
deleted file mode 100755
index c2e6bae3ba..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, system.in.sw
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
deleted file mode 100755
index 55d633894e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
+++ /dev/null
@@ -1,30 +0,0 @@
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-
-  # Each atom type (eg "mW") must be assigned to an integer (because LAMMPS
-  # does not understand descriptive names).  Normally LAMMPS does not care what
-  # these numbers are, however many-body force-fields (used in this example)
-  # are an exception.  Here we just want to make sure that the "mW" atom
-  # type is assigned to number "1" so we use -a "@atom:WatMW/mW 1"
-  # (The full-name of the atom is "WatMW/mW", not "mW", because it is part
-  #  of the "WatMW" molecule-object.  See "watmw.lt" for details.)
-
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh
deleted file mode 100755
index 1e16d360e0..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh
+++ /dev/null
@@ -1,11 +0,0 @@
-# Use this command to generate the LAMMPS input files:
-
-moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-
-# The -a argument insures that the "mW" atom type is assigned to "1".
-# (This is necessary for the pair_coeff command to work.
-#  See system.lt for details.)
-
-# Note: To get rid of the annoying "atom_style unspecified warnings,
-# use the "-atomstyle" command line argument, as in:
-# moltemplate.sh -atomstyle full  -a "@atom:/WatMW/mW 1" system.lt
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt
deleted file mode 100644
index 5c06c60c6c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-import "trappe1998.lt"
-
-# The "trappe1998.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "CH2", "CH3", and "CH4", as well
-# as "saturated" bonds, and the parameters for (bonded/nonbonded)
-# interactions between these atoms (all enclosed within the "TraPPE" namespace).
-
-
-Cyclododecane inherits TraPPE {
-
-  write('Data Atoms') {
-    $atom:C1 $mol:. @atom:CH2  0.0  0.00000 2.94118 0.0
-    $atom:C2 $mol:. @atom:CH2  0.0  0.00000 2.54714 1.47059
-    $atom:C3 $mol:. @atom:CH2  0.0  0.00000 1.47059 2.54714
-    $atom:C4 $mol:. @atom:CH2  0.0  0.00000 0.0 2.94118
-    $atom:C5 $mol:. @atom:CH2  0.0  0.00000 -1.47059 2.54714
-    $atom:C6 $mol:. @atom:CH2  0.0  0.00000 -2.54714 1.47059
-    $atom:C7 $mol:. @atom:CH2  0.0  0.00000 -2.94118 0.0
-    $atom:C8 $mol:. @atom:CH2  0.0  0.00000 -2.54714 -1.47059
-    $atom:C9 $mol:. @atom:CH2  0.0  0.00000 -1.47059 -2.54714
-    $atom:C10 $mol:. @atom:CH2  0.0  0.00000 -0.0 -2.94118
-    $atom:C11 $mol:. @atom:CH2  0.0  0.00000 1.47059 -2.54714
-    $atom:C12 $mol:. @atom:CH2  0.0  0.00000 2.54714 -1.47059
-  }
-
-  #  The "." in "$mol:." refers to the current object's molecule ID,
-  #  and "@atom:CH2" refers to the "CH2" atom-type defined in "trappe1998.lt"
-
-  write('Data Bonds') {
-    $bond:bond1 @bond:saturated $atom:C1 $atom:C2
-    $bond:bond2 @bond:saturated $atom:C2 $atom:C3
-    $bond:bond3 @bond:saturated $atom:C3 $atom:C4
-    $bond:bond4 @bond:saturated $atom:C4 $atom:C5
-    $bond:bond5 @bond:saturated $atom:C5 $atom:C6
-    $bond:bond6 @bond:saturated $atom:C6 $atom:C7
-    $bond:bond7 @bond:saturated $atom:C7 $atom:C8
-    $bond:bond8 @bond:saturated $atom:C8 $atom:C9
-    $bond:bond9 @bond:saturated $atom:C9 $atom:C10
-    $bond:bond10 @bond:saturated $atom:C10 $atom:C11
-    $bond:bond11 @bond:saturated $atom:C11 $atom:C12
-    $bond:bond12 @bond:saturated $atom:C12 $atom:C1
-  }
-
-} # Cyclododecane
-
-
-# coordinates in the "Data Atoms" section generated by this python code:
-# from math import *
-# bond_length=1.54
-# N=12
-# R=(N*bond_length)/(2*pi)
-# for i in range(0,N):
-#     print('$atom:C'+str(i+1)+' $mol:... @atom:CH2  0.0  0.00000 '+
-#           str(round(R*cos(i*2*pi/N),5))+' '+str(round(R*sin(i*2*pi/N),5)))
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt
deleted file mode 100644
index 4a7063491b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt
+++ /dev/null
@@ -1,62 +0,0 @@
-# This is a relatively complex example containing two different types of
-# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-import "watmw.lt"
-import "cyclododecane.lt"
-
-write_once("Data Boundary") {
-  0.000000   48.000 xlo xhi
-  0.000000   48.000 ylo yhi
-  0.000000   48.000 zlo zhi
-}
-
-wat = new WatMW [12].move(0, 0, 4.0)
-                [12].move(0, 4.0, 0) 
-                [12].move(4.0, 0, 0)
-
-cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
-                                  [4].move(0, 12.0, 0)
-                                  [4].move(12.0, 0, 0)
-
-# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
-cyclododecane[*][*][*].move(6.0,6.0,6.0)
-
-write_once("In Init") {
-  # -- Tell LAMMPS we want to use two different pair styles 
-  # -- (This overrides earlier settings.)
-  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-}
-
-
-write_once("In Settings") {
-  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
-  # -- In this case only one of the atom types is used (the mW water "atom").
-
-  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-  # -- This command says that the first atom type corresponds to the "mW"
-  # -- atom in system.in.sw, and to ignore the remaining three atom types
-  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-  # --  We don't want to use the "sw" force field for interactions involving 
-  # --  these atom types, so we put "NULL" there.)
-  # -- Note: For this to work, you should probably run moltemplate this way:
-  # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-  # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-}
-
-
-
-# -- Somewhere we must eventually define interactions 
-# -- between atoms from different molecule types
-
-write_once("In Settings") {
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
-}
-
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt
deleted file mode 100644
index 9bcc80cb1c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt
+++ /dev/null
@@ -1,50 +0,0 @@
-# This file stores complete LAMMPS data for the TraPPE model of saturated
-# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
-# represented by a single atom.  Forces between "atoms" are taken from the 
-# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
-
-TraPPE {
-
-  write_once("In Init") {
-    # -- Default styles for "TraPPE" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid opls
-    improper_style  none
-    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:CH2 14.1707
-    @atom:CH3 15.2507
-    @atom:CH4 16.3307
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
-  }
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
-    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
-    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
-    bond_coeff     @bond:saturated    harmonic   120.0   1.54
-    angle_coeff    @angle:backbone    harmonic   62.0022 114
-    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
-  }
-
-  write_once("In Settings") {
-    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
-  }
-
-}  # class TraPPE
-
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt
deleted file mode 100644
index 34bdfead77..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt
+++ /dev/null
@@ -1,80 +0,0 @@
-# This is a relatively complex example containing two different types of
-# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-import "watmw.lt"
-import "cyclododecane.lt"
-
-write_once("Data Boundary") {
-  0.000000   48.000 xlo xhi
-  0.000000   48.000 ylo yhi
-  0.000000   48.000 zlo zhi
-}
-
-wat = new WatMW [12].move(0, 0, 4.0)
-                [12].move(0, 4.0, 0) 
-                [12].move(4.0, 0, 0)
-
-cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
-                                  [4].move(0, 12.0, 0)
-                                  [4].move(12.0, 0, 0)
-
-# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
-cyclododecane[*][*][*].move(6.0,6.0,6.0)
-
-write_once("In Init") {
-  # -- Tell LAMMPS we want to use two different pair styles 
-  # -- (This overrides earlier settings.)
-  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-}
-
-
-
-write_once("In Settings") {
-  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
-  # -- In this case only one of the atom types is used (the mW water "atom").
-
-  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-  # -- This command says that the first atom type corresponds to the "mW"
-  # -- atom in system.in.sw, and to ignore the remaining three atom types
-  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-  # --  We don't want to use the "sw" force field for interactions involving 
-  # --  these atom types, so we put "NULL" there.)
-  #
-  # For this to work, the first atom type (assigned to "1")
-  # must refer to the "mW" atom type (defined in watmw.lt). 
-  # (This is why we included "watmw.lt" first, to insure that the
-  #  atom counters in WatMW are assinged first, starting with 1.)
-  # Alternately we can further insure that this happens, it's
-  # a good idea to run moltemplate.sh using the "-a" argument:
-  #     moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-  # This assigns the atom type named @atom:/WatMW/mW to 1
-}
-
-
-
-
-# -- Somewhere we must eventually define interactions 
-# -- between atoms from different molecule types
-# -- Now define interactions between DIFFERENT molecules
-#    Note: In the SPC/E model, the epsilon,sigma parameters for water is 0.1553
-#    3.166. As a crude guess, I chose the LJ parameters for the interaction 
-#    between water & the CH2,CH3,CH4 atoms using Lorentz-Berthelot mixing rules
-
-write_once("In Settings") {
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
-}
-
-
-
-
-
-
-
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt
deleted file mode 100644
index c7aaecebbc..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt
+++ /dev/null
@@ -1,54 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber 
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-WatMW {
-  write("Data Atoms") {
-    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:mW 18.02
-  }
-
-  write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "WatMW" --
-    units           real
-    pair_style      sw
-  }
-
-  write_once("In Settings") {
-    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
-    # -- In this case only one of the atom types is used (the mW water "atom").
-
-    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-    # -- This command says that the first atom type corresponds to the "mW"
-    # -- atom in system.in.sw, and to ignore the remaining three atom types
-    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-    # --  We don't want to use the "sw" force field for interactions involving 
-    # --  these atom types, so we put "NULL" there.)
-    # -- Note: For this to work, you should probably run moltemplate this way:
-    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-  }
-
-  # -- optional --
-
-  write_once("In Settings") {
-    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
-  }
-
-} # WatMW
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt
deleted file mode 100644
index 544daee70d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt
+++ /dev/null
@@ -1,61 +0,0 @@
-# run.in.npt
-#
-# --  Usage  --
-#
-# lmp_linux -i run.in.npt
-# (assuming lmp_linux is the name of your lammps binary)
-#
-# --  Prerequisite Input Files:  --
-#   systen.data, system.in.init, system.in.settings, system.in.sw
-#
-# You can generate these files with this command:
-#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-# ---------------------------------
-
-# ----- Init Section -----
-
-
-include system.in.init
-
-
-# ----- Atom Definition Section -----
-
-
-read_data system.data
-
-
-# ----- Settings Section -----
-
-
-include system.in.settings
-
-
-# ----- Run Section -----
-
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-
-
-# -- simulation protocol --
-
-
-timestep        2.0  # <- This can be increased to 5.0 or 10.0 for bulk water
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-run             200000
-
-write_data   system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt
deleted file mode 100644
index 4a74ecd318..0000000000
--- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt
+++ /dev/null
@@ -1,81 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# run.in.nvt
-#
-# --  Usage  --
-#
-# lmp_g++ -i run.in.nvt
-# (assuming lmp_g++ is the name of your lammps binary)
-#
-# --  Prerequisite Input Files:  --
-#   systen.data, system.in.init, system.in.settings, system.in.sw
-#   system_after_npt.data
-#
-# You can generate these files using this procedure
-#
-#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-#
-#   lmp_linux -i run.in.npt
-
-# ---------------------------------
-
-
-# -- init section --
-
-
-include system.in.init
-
-
-
-# -- atom definition section --
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# -- settings section --
-
-
-include system.in.settings
-
-
-# -- run section --
-
-
-timestep        2.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-dump            2 TraPPE custom 1000 traj_alkane_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-# The following commands are useful if you want to calculate the distribution 
-# of alkane-chain radius-of-gyration at a given temperature & pressure.
-#compute cRg TraPPE gyration
-#variable vRg equal c_cRg
-#compute cPE all pe
-#variable vPE equal c_cPE
-#fix FprintPE all print 1000 "${vPE}" file U.dat 
-#fix FprintRg all print 1000 "${vRg}" file Rg.dat 
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-#thermo_modify  flush yes
-
-restart         100000  restart_nvt
-
-run		1000000
-
-write_data  system_after_nvt.data
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt
deleted file mode 100644
index b2996dab29..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt
+++ /dev/null
@@ -1,11 +0,0 @@
-This is an example of all-atom methanol immersed in coarse grained ELBA water.
-It was provided by Oscar Matus Rivas at McGill University.
-
-
-References:
-1. Orsi, Mario, Wei Ding, and Michail Palaiokostas. "Direct mixing of atomistic solutes and coarse-grained water." Journal of chemical theory and computation 10.10 (2014): 4684-4693.
-
-2. Orsi, Mario. "Comparative assessment of the ELBA coarse-grained model for water." Molecular Physics 112.11 (2014): 1566-1576.
-
-3.  ELBA coarse-grained water model tutorial: 
-https://github.com/orsim/elba-lammps/tree/master/examples/water-bulk
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh
deleted file mode 100644
index 91e79124e1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The file "run.in.npt" is a LAMMPS
-# input script which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-lmp_mpi -i run.in.npt  # simulation at constant pressure
-
-# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", 
-#        and has many other names depending upon how it was compiled.)
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh
deleted file mode 100755
index 20d5eac231..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
-  packmol < input.packmol
-  mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-  moltemplate.sh -atomstyle "hybrid sphere dipole molecular" \
-                 -xyz system.xyz system.lt
-
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/ system.xyz
-
-cd ../
-
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt
deleted file mode 100644
index e5a35fbfd9..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt
+++ /dev/null
@@ -1,39 +0,0 @@
-
-ElbaFF {
-
-  write_once("Data Masses") {
-    @atom:W 18.0153   # Water
-  }
-
-  write_once("In Settings") {                                     
-    pair_coeff @atom:W @atom:W lj/sf/dipole/sf 0.55 3.05
-  }
-
-  # select the LAMMPS force field styles and other settings we will need
-  write_once("In Init") {
-    units real
-    atom_style hybrid sphere dipole molecular
-    bond_style hybrid harmonic
-    angle_style hybrid harmonic
-    dihedral_style hybrid harmonic
-    pair_style hybrid lj/sf/dipole/sf 12.0 lj/charmm/coul/long 11.0 12.0
-    kspace_style pppm/cg 1.0e-5
-    pair_modify mix arithmetic
-    special_bonds amber
-  }
-
-} # end of definition of "ElbaFF"
-
-
-ElbaWater inherits ElbaFF {
-
-  # atom-ID  atom-Type x   y   z  diameter  density  q     mux muy muz molecule-ID
-  write("Data Atoms") {
-    $atom:id1 @atom:W 0.0 0.0 0.0 4.080749 0.5063179 0.0 0.541 0.0 0.0 $mol:. 
-  } 
-
-  write_once("In Settings") {
-    group gElbaWater type @atom:W
-  }
-
-} # end of definition of "ElbaWater"
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt
deleted file mode 100644
index 1d556ab13b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This version of the methanol molecule uses the GAFF force
-# field.  (BCC) Charges were assigned using AmberTools
-
-Methanol {
-
-  write_once("In Settings") {
-    pair_coeff @atom:type1 @atom:type1 lj/charmm/coul/long 0.2104000002486992 3.066473387458142 0.2104000002486992 3.066473387458142
-    pair_coeff @atom:type2 @atom:type2 lj/charmm/coul/long 0.10939999991572773 3.399669508450741 0.10939999991572773 3.399669508450741
-    pair_coeff @atom:type3 @atom:type3 lj/charmm/coul/long 0.01570000009846142 2.4713530426421655 0.01570000009846142 2.4713530426421655
-    pair_coeff @atom:type4 @atom:type4 lj/charmm/coul/long 0.0 0.0 0.0 0.0                                
-  }
-
-  write_once("In Settings") {
-    bond_coeff @bond:type1 harmonic 316.7 1.4233
-    bond_coeff @bond:type2 harmonic 371.4 0.973
-    bond_coeff @bond:type3 harmonic 330.6 1.0969
-  }
-
-  write_once("In Settings") {
-    angle_coeff @angle:type1 harmonic 50.93 110.260047369346
-    angle_coeff @angle:type2 harmonic 47.38 107.26004608361897
-    angle_coeff @angle:type3 harmonic 39.24 108.46004659790978
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:type1 harmonic 0.166666667 1 3
-  }
-
-
-  ### DATA sections
-
-
-  write_once("Data Masses") {
-    @atom:type1 16.0
-    @atom:type2 12.01
-    @atom:type3 1.008
-    @atom:type4 1.008
-  }
-
-
-  # NOTE: This molecule uses atom_style hybrid sphere dipole molecular
-  #       (This is the same atom_style used by ELBA.)  Hence the extra
-  #       columns for "diam", "mux", "muy", "muz" are not relevant
-  #       for this molecule and can be ignored.
-
-  write("Data Atoms") {
-    # atom-ID    atom-Type   x      y       z      diam  dens       q      mux  muy  muz  molecule-ID
-    $atom:id1  @atom:type1  0.708   0.0     0.0     0.0  16.0   -0.598800  0.0  0.0  0.0  $mol:id0
-    $atom:id2  @atom:type2  -0.708  0.0     0.0     0.0  12.01  0.116700   0.0  0.0  0.0  $mol:id0
-    $atom:id3  @atom:type3  -1.073  -0.769  0.685   0.0  1.008  0.028700   0.0  0.0  0.0  $mol:id0
-    $atom:id4  @atom:type3  -1.073  -0.195  -1.011  0.0  1.008  0.028700   0.0  0.0  0.0  $mol:id0
-    $atom:id5  @atom:type3  -1.063  0.979   0.331   0.0  1.008  0.028700   0.0  0.0  0.0  $mol:id0
-    $atom:id6  @atom:type4  0.994   -0.88   -0.298  0.0  1.008  0.396000   0.0  0.0  0.0  $mol:id0
-  }
-
-  write("Data Bonds") {
-    $bond:id1 @bond:type2 $atom:id1 $atom:id6
-    $bond:id2 @bond:type3 $atom:id2 $atom:id3
-    $bond:id3 @bond:type3 $atom:id2 $atom:id4
-    $bond:id4 @bond:type3 $atom:id2 $atom:id5
-    $bond:id5 @bond:type1 $atom:id1 $atom:id2
-  }
-
-  write("Data Angles") {
-    $angle:id1 @angle:type1 $atom:id1 $atom:id2 $atom:id3
-    $angle:id2 @angle:type1 $atom:id1 $atom:id2 $atom:id4
-    $angle:id3 @angle:type1 $atom:id1 $atom:id2 $atom:id5
-    $angle:id4 @angle:type2 $atom:id2 $atom:id1 $atom:id6
-    $angle:id5 @angle:type3 $atom:id3 $atom:id2 $atom:id4
-    $angle:id6 @angle:type3 $atom:id3 $atom:id2 $atom:id5
-    $angle:id7 @angle:type3 $atom:id4 $atom:id2 $atom:id5
-  }
-
-  write("Data Dihedrals") {
-    $dihedral:id1 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id3
-    $dihedral:id2 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id4
-    $dihedral:id3 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id5
-  }
-
-  write_once("In Settings") {
-    group gMethanol type @atom:type1 @atom:type2 @atom:type3 @atom:type4
-  }
-
-} # end of "Methanol" type definition
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt
deleted file mode 100644
index 1a077a92f1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-import "methanol.lt"
-
-import "elba.lt"
-
-write_once("Data Boundary") {
-    -15.5 15.5 xlo xhi
-    -15.5 15.5 ylo yhi
-    -15.5 15.5 zlo zhi 
-}
-
-solute = new Methanol [1]
-
-solvent = new ElbaWater [1000]
-
-# Lorentz-Berthelot mixing
-write_once("In Settings") {
-  pair_coeff @atom:Methanol/type1 @atom:Methanol/type2 lj/charmm/coul/long 0.151716 3.233071 0.151716 3.233071
-  pair_coeff @atom:Methanol/type1 @atom:Methanol/type3 lj/charmm/coul/long 0.057474 2.768913 0.057474 2.768913
-  pair_coeff @atom:Methanol/type1 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.533237 0.000000 1.533237
-  pair_coeff @atom:Methanol/type1 @atom:ElbaFF/W lj/sf/dipole/sf     0.340176 3.058237
-  pair_coeff @atom:Methanol/type2 @atom:Methanol/type3 lj/charmm/coul/long 0.041444 2.935511 0.041444 2.935511
-  pair_coeff @atom:Methanol/type2 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.699835 0.000000 1.699835
-  pair_coeff @atom:Methanol/type2 @atom:ElbaFF/W lj/sf/dipole/sf     0.245296 3.224835
-  pair_coeff @atom:Methanol/type3 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.235677 0.000000 1.235677
-  pair_coeff @atom:Methanol/type3 @atom:ElbaFF/W lj/sf/dipole/sf     0.092925 2.760677
-  pair_coeff @atom:Methanol/type4 @atom:ElbaFF/W lj/sf/dipole/sf     0.000000 1.525000
-}
- 
-}
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt
deleted file mode 100644
index 3d310d44d3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt
+++ /dev/null
@@ -1,12 +0,0 @@
-Packmol is a program that generates non-overlapping atomic coordinates for
-mixtures of molecules.
-
-Usage:
-
-   packmol < input.packmol
-
-Ouput:
-
-   system.xyz
-
-(a file containing the coordinates of all of the molecules packed together.)
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz
deleted file mode 100644
index fc495c0564..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz
+++ /dev/null
@@ -1,1008 +0,0 @@
-        1006
-  Built with Packmol                                             
-  O            1.077217        0.144250        0.048817
-  C           -0.338583        0.144250        0.048817
-  H           -0.703883       -0.624750        0.734017
-  H           -0.703783       -0.050450       -0.962483
-  H           -0.693883        1.122850        0.380017
-  H            1.362917       -0.736150       -0.249183
-  OW          -1.412297       -7.446504       10.904602
-  OW           4.452292        7.235571       -6.250955
-  OW          -6.020558       -4.280954        1.868432
-  OW          -5.179618       11.632347      -13.999700
-  OW           3.301355        8.558586        5.180801
-  OW         -12.174570       -4.025488       11.826522
-  OW         -12.212121        7.659684        7.004107
-  OW          12.507397        4.123302       -9.139812
-  OW          -4.390714      -13.339157      -13.935723
-  OW          -2.347127      -13.464377      -11.186378
-  OW          -0.390430       -4.494023       -0.873365
-  OW          12.653213       11.245608      -10.879975
-  OW          10.928733       -0.256067      -13.979839
-  OW           3.113899       10.464514        7.381244
-  OW           6.444145        7.878126        9.347764
-  OW          13.995822       10.713223       -2.070525
-  OW          -5.824617       -5.506497        5.519803
-  OW          13.421557        7.738992      -11.788954
-  OW           6.168350       10.067253      -13.538591
-  OW          -0.045394       -7.883676      -11.050038
-  OW          -3.936470        2.908840       -9.461076
-  OW          -4.549773       13.172554      -11.300363
-  OW          -5.580400        2.956314        4.820040
-  OW          11.434233      -11.982027       13.827720
-  OW           7.091228        7.641158        6.689051
-  OW          -1.871254        8.389547      -14.001775
-  OW           2.119354        4.690267        5.686549
-  OW          -3.541398      -12.042127       -0.197612
-  OW           6.900566        8.166603       -0.762935
-  OW          -2.817436      -12.543902       -4.403389
-  OW          11.377874       11.322904        6.601112
-  OW         -12.836109       -1.875201        8.127625
-  OW           5.672028       12.401154       -8.459143
-  OW           7.430035        3.240706       -1.450096
-  OW         -10.038995       -2.292621       -7.235657
-  OW          -0.218358      -14.000125      -13.132499
-  OW           6.332077        8.585353      -11.008466
-  OW          10.567812       12.324117       12.601731
-  OW           2.132468      -10.209125       -5.560252
-  OW           6.914302        3.158258       -5.462909
-  OW           2.241182      -10.532752        2.836470
-  OW           9.635500        9.933016       13.781636
-  OW          -4.708872        2.474080       13.999972
-  OW           7.469570       -2.650997       -3.855276
-  OW          -1.785179       -2.947809      -11.955006
-  OW          -3.182880        7.924869        5.582130
-  OW         -10.963632       -6.890214        1.596607
-  OW          -7.601594      -13.998048       11.439208
-  OW          13.867823        1.437609        9.958940
-  OW           7.010889       -1.261509        6.040167
-  OW           3.088922        0.408610       -4.511697
-  OW           7.180459        4.012658       13.073386
-  OW          13.998578       -8.166874      -10.383155
-  OW          -6.177568       -7.960618        6.710820
-  OW          -0.448222       10.484860        9.868052
-  OW           5.978025       11.555205        8.681871
-  OW           0.540473        9.289780       -8.581696
-  OW          -1.754998      -13.998344        4.024525
-  OW          -3.574741        2.151926       11.515749
-  OW         -13.988996        3.004087        5.767812
-  OW         -13.223941        9.959500       10.674000
-  OW          -7.944482      -12.350002        8.700562
-  OW          -3.825796        6.104725      -10.176144
-  OW          -8.249098      -11.727255       -3.894413
-  OW          -3.839773       10.822793       -2.561436
-  OW          -0.022941       -1.585678       -6.872414
-  OW          10.753131        1.256594        1.994780
-  OW          -0.641529       -4.772826       11.794099
-  OW          10.903997      -13.999524        1.480173
-  OW          -6.220238       -7.278258        3.458533
-  OW           9.223878      -13.995048        6.688774
-  OW         -13.999693        5.714904        6.228812
-  OW          -7.732501        1.681527        3.562151
-  OW         -10.154518       -3.876261       -2.168790
-  OW          10.113875        6.637798       -3.816278
-  OW           2.109401        2.517593       13.340956
-  OW           0.853589        2.721590        7.292615
-  OW         -10.758243        1.342025        9.200936
-  OW          13.998782        1.450435       -0.982643
-  OW           0.749056        5.408736        3.259202
-  OW         -13.945043       -4.717521      -13.218608
-  OW          -9.974815        4.688036       -8.922533
-  OW           2.648123        1.662568       -7.792379
-  OW          -4.060440       -2.171149        2.430150
-  OW           6.659202      -11.565822        2.502042
-  OW          10.613702       12.363202        4.185430
-  OW           9.743672       10.512624       -0.600977
-  OW           1.752790       -4.833507        4.027928
-  OW          -4.885400        8.260226       -2.754463
-  OW           8.769009        1.053307        5.248508
-  OW           7.771876       11.964858       12.793976
-  OW          -0.354292       11.533225       -6.820807
-  OW          12.431203      -11.294337        6.476258
-  OW          11.787631        2.944158       11.056967
-  OW           4.725230      -11.753600        7.739280
-  OW          13.984207       -4.047093      -11.497797
-  OW          -4.189502       -5.938038       -7.171294
-  OW           9.154839        4.748747       -5.568048
-  OW          13.999368       -6.874417       12.857476
-  OW           5.764184      -14.000737        8.943560
-  OW         -11.679127        7.841006        9.853676
-  OW           5.855922       -7.323640        8.144783
-  OW          -0.856467      -13.999217       -8.938668
-  OW          -1.510832       -6.867279       -8.407693
-  OW          13.057644       13.993825        4.399118
-  OW          12.245484       13.999382        7.058515
-  OW          12.491779       -1.199806       -8.167213
-  OW          12.227457        8.116886       -4.773668
-  OW          -7.295620       -6.141930       10.603053
-  OW          -8.339049        9.466253       -7.439146
-  OW         -13.994744        6.725998        8.878174
-  OW          10.731737      -11.109604        4.322355
-  OW           9.315062      -13.996962       10.025622
-  OW          -5.203478      -11.084016       -9.996006
-  OW         -11.234152        7.158703      -10.562518
-  OW           7.281894       -2.368904      -11.196682
-  OW           8.243298      -11.965867        5.113684
-  OW           3.631637      -11.535788       -7.444179
-  OW          -6.915922        6.611712       -7.091841
-  OW          -4.424692       -3.527799        6.816775
-  OW         -11.447203       -9.097963        3.158769
-  OW         -13.999027       -9.212939       12.350423
-  OW          -4.514890       13.342819       -0.340089
-  OW           2.190372        8.072372        2.375695
-  OW           9.737678       -9.483691       13.998301
-  OW          -4.918463       -9.944898        9.666069
-  OW          -8.534034        0.453217        7.268876
-  OW           9.386532       -9.668250       10.400223
-  OW          -2.933913      -12.888900       12.505280
-  OW          13.259195       11.339162       10.784140
-  OW           2.788170       -0.644772       10.227169
-  OW          -7.977370        6.527205      -13.581637
-  OW          11.391197        9.039117        1.030315
-  OW          -4.128507       -0.438343       12.247371
-  OW         -13.998899        3.852881        8.382207
-  OW          14.001469        3.211643       -3.879073
-  OW           0.097779       -9.682666       -0.976412
-  OW         -13.673484       10.846509        7.347071
-  OW          -2.578592       10.316648        4.364568
-  OW           2.940164      -11.184188      -10.912565
-  OW           7.544534        4.210972      -13.516515
-  OW           3.331310        4.845755       -7.023535
-  OW          -2.626270       13.091969        9.430091
-  OW          -5.547137        4.193185        2.262664
-  OW           6.297253        8.933203        2.637659
-  OW         -10.175494       13.280225       -9.273882
-  OW          -5.471125        0.721414        8.397682
-  OW           1.362202      -13.548682        5.618704
-  OW          -4.216989       -8.408379       12.025899
-  OW           5.673222       -9.356105       -7.305151
-  OW         -11.445517        9.727248       -2.571209
-  OW          -8.923855       -3.960099       13.789292
-  OW           1.750453        3.959747       -9.176729
-  OW          -7.421556        4.939059       10.965253
-  OW         -13.111876        2.398081       -4.858004
-  OW          13.986538       -1.321944       -1.451402
-  OW          11.422209        3.611884      -12.713313
-  OW          13.245256       -1.976472        6.240235
-  OW          -2.612505        6.672378       -1.199396
-  OW          -5.181385        7.223505       13.988374
-  OW         -12.624491       -6.402610        8.721605
-  OW          -7.748323       -6.640943       13.871040
-  OW           2.788937       -5.315154       -5.691747
-  OW          -1.162858       -0.432298        6.548228
-  OW          -7.913885        8.827317        6.233112
-  OW          -1.829061       -9.098764      -13.270620
-  OW          -9.838708        6.299550        6.727407
-  OW          12.848637        7.461232       14.017662
-  OW           8.856550       13.999906       11.255213
-  OW          -5.577019        9.230791        8.263193
-  OW           3.803810        7.616403      -11.489291
-  OW         -13.999956        6.572492       -9.919341
-  OW          12.408645       -5.947925      -10.053077
-  OW          12.672684       -1.543440       14.000328
-  OW           6.533050       -5.583635        1.207402
-  OW          -2.245571       -0.007169       -4.462525
-  OW         -10.218649      -14.000014      -11.838728
-  OW           5.629352       13.855997       13.262446
-  OW           8.618333        3.797534      -10.608144
-  OW           1.321873        7.050211      -10.449396
-  OW          -1.115033       -4.159256       -8.678230
-  OW          13.799188      -12.513410        9.665107
-  OW          -5.326181        4.810458       12.705229
-  OW          -4.340419       13.999980        2.424028
-  OW         -11.256367       -0.534026       -3.327284
-  OW          -4.530743        2.874367      -13.999325
-  OW          13.130184        7.765239        2.736537
-  OW          10.366302        5.977889      -11.190727
-  OW          10.168638       -8.851373        0.706507
-  OW         -13.666625       -0.655563        2.401092
-  OW           3.879084       -1.856439       -7.092096
-  OW          -9.119119       -5.011090       -5.271355
-  OW           8.415029       11.604764        6.396246
-  OW          -0.451678        3.328070       13.981576
-  OW           3.442502        9.130394       -9.222214
-  OW          -8.013258       13.999565       -2.668359
-  OW           8.463015       -4.530737       -9.765885
-  OW          -9.343054        4.945912       -1.485716
-  OW           3.940330      -11.672737      -13.440730
-  OW           4.346646        9.425128       -4.544991
-  OW          14.033112        9.507095        7.223190
-  OW           7.543555       -4.876632        9.650438
-  OW          -2.145262       -6.774820       -0.280797
-  OW          -3.100253        8.285345        8.971320
-  OW           6.812382       -5.155840       12.317210
-  OW          -4.437546      -11.276493        4.122005
-  OW          10.565764      -11.204445       -8.616600
-  OW           1.442934       -6.390936       -8.523039
-  OW           3.733882       -7.590252       -4.469741
-  OW           2.621669      -14.002137       -8.096299
-  OW           3.959591       13.997979       -4.298308
-  OW          -7.313139       10.928211        1.275702
-  OW           2.535654       13.998754       11.995542
-  OW          -9.934580        8.413097      -13.999971
-  OW           1.706607      -13.996453       -1.092599
-  OW           0.186388      -11.606526      -11.180328
-  OW           9.607674        1.181242      -11.490683
-  OW           9.906641      -13.931822        4.041574
-  OW           8.911294        8.747960       -2.532962
-  OW          -7.313832       11.159101        9.390558
-  OW         -10.420449        2.323969      -11.066723
-  OW         -12.006406       14.007524        8.679061
-  OW          -5.169245       -6.552996      -12.736199
-  OW          10.027729       -1.057061       -9.952256
-  OW         -12.130175      -10.841909      -12.033855
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-  OW           7.849793        0.628181       -5.995152
-  OW          13.994325       -4.426637        3.572824
-  OW          -2.281307       -1.474247       13.998026
-  OW          -4.946921       -7.370290       -3.351418
-  OW          -8.746343       -9.821416        1.907528
-  OW          10.382295       -6.195287        5.273026
-  OW           2.616056       11.913074       -9.165861
-  OW         -14.002679        2.883795       -8.257268
-  OW           7.961522       11.913063      -11.959657
-  OW          -4.787991       -6.893126        0.476643
-  OW          -2.611936      -12.869332        6.378264
-  OW          13.029103       -6.056959      -13.998998
-  OW          -4.407334       -2.194999       -3.568501
-  OW          11.513179        9.623801       -2.508129
-  OW          -8.269262       -7.892037      -13.403617
-  OW          -4.970844        3.354407        9.468988
-  OW          -5.372271       10.617279      -10.706022
-  OW          -1.622388        7.319039       12.768293
-  OW          11.885462       -3.235256       -9.924598
-  OW          -8.266705       -2.264832        1.658502
-  OW          -5.253484        9.731276       -0.403921
-  OW         -12.607780        4.635893       -1.088712
-  OW          13.515721      -11.156456       -4.102193
-  OW         -10.466775      -10.432927        7.965268
-  OW          -9.207114        7.143753        4.163594
-  OW           5.961325        1.299245        6.664630
-  OW          -5.902941       13.407087       -4.380523
-  OW          -6.074721        0.748387      -12.599750
-  OW          13.777183       -5.438772       10.369659
-  OW         -12.075928        7.799177       -7.992452
-  OW          -0.055981      -11.438602       10.759057
-  OW           2.663239      -10.936612        9.559387
-  OW           7.558240      -13.999971       12.138905
-  OW          -1.871394        2.561964       -5.630914
-  OW         -12.196832      -12.220496        9.137100
-  OW           4.234069       -2.413200       13.999285
-  OW          13.999676        7.006377       -7.608679
-  OW           7.590448        5.226324       -3.344355
-  OW          -0.153098        5.061249        8.508902
-  OW          13.981596        9.684998        4.491065
-  OW          -7.553710       -3.355664        5.789696
-  OW          13.728206       -2.065151       -5.712719
-  OW           4.857276       11.336982      -11.047700
-  OW          -0.973693       -9.585182       12.612187
-  OW           3.846996      -11.939271        4.548360
-  OW          -0.404830       11.281240        6.851853
-  OW         -13.081242       12.288609        2.595113
-  OW          13.136706        5.561403      -13.998741
-  OW           1.911186        2.299186      -12.009117
-  OW          -7.195577       -6.976201       -5.299771
-  OW           5.870064      -11.282885       -9.971276
-  OW          -5.633981        8.452908        4.455279
-  OW           8.991048       -2.573175       -7.911399
-  OW         -10.978209       -1.133653      -11.320642
-  OW         -13.028980       -4.572247        6.526645
-  OW         -11.916202        6.703233        4.334316
-  OW           3.573667        6.353047        8.225506
-  OW         -12.050997        4.450930       -7.134920
-  OW           0.957895       -3.518908      -10.803105
-  OW         -13.920213      -10.600014       -7.734417
-  OW          13.995643        0.606674        6.762347
-  OW         -11.075273        0.590448        6.225712
-  OW           5.275710       -9.971316       -3.892260
-  OW         -11.527104        0.245516       11.861492
-  OW          -1.747353       -4.627752        1.775315
-  OW          13.440927       -7.239370       -7.859647
-  OW           5.734642        0.582466       -1.372705
-  OW           0.665369        9.291919      -13.444192
-  OW          -5.758073       -8.210381       -7.593076
-  OW          -1.997570       11.697927       -0.661254
-  OW          -3.135579       10.046901       -5.121617
-  OW          11.791809       -5.933214        7.596812
-  OW           7.815492        1.001428       -9.412914
-  OW         -13.535245      -11.141362        0.465505
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz
deleted file mode 100644
index 3ed22d1fad..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz
+++ /dev/null
@@ -1,4 +0,0 @@
-1
-
-  OW          0.000000        0.000000        0.000000
-
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol
deleted file mode 100644
index 9c640263d9..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol
+++ /dev/null
@@ -1,17 +0,0 @@
-tolerance 2.5
-filetype xyz
-output system.xyz
-
-# Methanol
-structure methanol.xyz
-  number 1
-  center
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-# ELBA Solvent
-structure elba_water.xyz
-  number 1000
-  inside box -14.0 -14.0 -14.0 14.0 14.0 14.0
-end structure
-
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz
deleted file mode 100644
index b06d93fa5f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-6
-
-O          0.70790        0.00000        0.00000
-C         -0.70790        0.00000        0.00000
-H         -1.07320       -0.76900        0.68520
-H         -1.07310       -0.19470       -1.01130
-H         -1.06320        0.97860        0.33120
-H          0.99360       -0.88040       -0.29800
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt
deleted file mode 100644
index ad8076d7fd..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt
+++ /dev/null
@@ -1,54 +0,0 @@
-# PREREQUISITES:
-#
-#      You must use moltemplate.sh (& packmol?) to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#
-# See "README_setup.sh" for instructions how to use moltemplate.sh
-# Note: This input script file only covers equilibration of the system.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-# (Groups "gElbaWater" and "gMethanol" are defined in "system.in.settings"
-#  Rename them to "gSolvent" and "gSolute")
-group gSolvent union gElbaWater gElbaWater
-group gSolute union gMethanol gMethanol
-
-# Randomize the direction of the solvent dipoles
-set group gSolvent dipole/random 9876 0.541 
-
-velocity all create 298.0 9876 
-
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-timestep 2.0
-
-fix 1 gSolute nve # integrate gSolute
-fix 2 gSolvent nve/sphere update dipole # integrate gSolvent
-fix 3 gSolute langevin 298.0 298.0 1000 9876 # thermostat gSolute
-fix 4 gSolvent langevin 298.0 298.0 1000 9876 omega yes zero yes # thermostat gSolvent
-fix 5 all press/berendsen iso 1.0 1.0 1000 modulus 21740 # barostat
-fix 6 all momentum 500 linear 1 1 1 
-fix 7 gSolute shake 1.0e-6 100 0 m 1.0
-
-dump  1 all custom 1000 traj_nvt.lammpstrj id mol type x y z mux muy muz ix iy iz
-
-thermo_style custom step temp etotal pe epair press
-thermo_modify norm yes flush yes 
-thermo 100
-
-run 10000
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt
deleted file mode 100644
index fe92ffeaf3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt
+++ /dev/null
@@ -1,18 +0,0 @@
-
-This example of the formation of a coarse-grained DOPC lipid-bilayer uses the
-Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh.
-It's probably a good idea to run the simulation for a few ns to allow the
-lipids to reorient themselves.
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
-
-------- CITE -----------------------------
-NOTE: We extracted the parameters in the MARTINI force field from the files
-distributed with the "EMC" tool.  If you use these .lt files, please also cite:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358.
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh
deleted file mode 100755
index 5957289da9..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-# Note: By default, the system.data and system.in.settings files contain
-# extra information for atoms defined in OPLSAA which you are not using
-# in this simulation.
-# This is harmless, but if you to delete this information from your
-# system.in.settings and system.in.data files, run this script:
-
-cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh
deleted file mode 100755
index 65213b0963..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.npt  # simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt
deleted file mode 100644
index e8ad744015..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
-    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt
deleted file mode 100644
index 00a4ed7e7c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt
+++ /dev/null
@@ -1,39 +0,0 @@
-import "martini.lt"    #(This file is located in moltemplate/force_fields/)
-
-DOPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.596   0.518   2.453
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.413   0.591   2.167
-    $atom:GL1 $mol:. @atom:Na   0.0   0.525   0.626   1.829
-    $atom:GL2 $mol:. @atom:Na   0.0   0.749   0.434   1.795
-    $atom:C1A $mol:. @atom:C1   0.0   0.428   0.686   1.448
-    $atom:D2A $mol:. @atom:C3   0.0   0.395   0.491   1.197
-    $atom:C3A $mol:. @atom:C1   0.0   0.389   0.575   0.899
-    $atom:C4A $mol:. @atom:C1   0.0   0.423   0.497   0.555
-    $atom:C1B $mol:. @atom:C1   0.0   0.944   0.505   1.503
-    $atom:D2B $mol:. @atom:C3   0.0   0.906   0.476   1.192
-    $atom:C3B $mol:. @atom:C1   0.0   0.899   0.567   0.905
-    $atom:C4B $mol:. @atom:C1   0.0   0.921   0.637   0.557
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:D2B
-    $bond:b12 $atom:D2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-}
-DOPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DOPC.move(-6.32333,-5.5025,-3.2)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt
deleted file mode 100644
index 4e16407821..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "martini.lt"    #(This file is located in moltemplate/force_fields/)
-import "water.lt"
-import "DOPC.lt"
-
-lipids = new DOPC [12].move(8.333, 0,  0)
-                  [12].move(0, 8.333,  0)
-                   [2].rot(180, 1, 0, 0)
-
-waters = new MW [24].move(4.1667, 0, 0)
-                [24].move(0, 4.1667, 0)
-                [10].move(0, 0, 4.54)
-
-# Move the waters upwards so that they don't overlap with the lipids.
-
-waters[*][*][*].move(0, 0, 28.5)
-
-write_once("Data Boundary") {
-  0.0   100 xlo xhi
-  0.0   100  ylo yhi
- -50     50  zlo zhi
-}
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt
deleted file mode 100644
index 6513d83413..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt
+++ /dev/null
@@ -1,10 +0,0 @@
-import "martini.lt"
-
-#water molecules in MARTINI contain only one particle
-
-MW inherits MARTINI {
-    #AtomID MolID AtomType Charge  x   y   z
-  write("Data Atoms") {
-    $atom   $mol  @atom:P4    0    0   0   0 
-  }
-}
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt
deleted file mode 100644
index c61369a225..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-You can use packmol to create a file containing the atomic coordinates
-for a system of coarse-grained lipids mixed with water using this command:
-
-If it takes too long for packmol to run, try lowering the tolerance.
-(tolerance 2.0 should work)
-
-packmol < mix_lipids+water.inp
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz
deleted file mode 100644
index 7caffdc159..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz
+++ /dev/null
@@ -1,14 +0,0 @@
-12
-  DOPC
-Q0   0.596   0.518   2.453
-Qa   0.413   0.591   2.167
-Na   0.525   0.626   1.829
-Na   0.749   0.434   1.795
-C1   0.428   0.686   1.448
-C3   0.395   0.491   1.197
-C1   0.389   0.575   0.899
-C1   0.423   0.497   0.555
-C1   0.944   0.505   1.503
-C3   0.906   0.476   1.192
-C1   0.899   0.567   0.905
-C1   0.921   0.637   0.557
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp
deleted file mode 100644
index 9e1388a137..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp
+++ /dev/null
@@ -1,35 +0,0 @@
-#
-# A mixture of coarse-grained (martini) DPPC (lipid) and water.
-#
-
-# All the atoms from diferent molecules will be separated at least 3.0
-# Anstroms at the solution.
-
-tolerance  3.0      # minimal distance between atoms in different molecules
-                    # (you should also consider changing the "discale" 
-                    #  parameter.  I think discale=1.0 by default.)
-
-seed       12345    # seed for random number generator
-
-# The file type of input and output files is XYZ
-
-filetype xyz
-
-# The name of the output file
-
-output system.xyz
-
-# DPPC (lipid) molecules and water molecules will be put in a box
-# defined by the minimum coordinates x, y and z = 0 0 0. and maximum
-# coordinates 100 100 100.  (Box size: 100x100x100)
-
-structure dopc.xyz
-  number 300
-  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
-end structure
-
-structure water.xyz
-  number 6000
-  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
-end structure
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz
deleted file mode 100644
index 84fe1f74c2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz
+++ /dev/null
@@ -1,3 +0,0 @@
-1
-  water
-W   0 0 0
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min
deleted file mode 100644
index 360ded2373..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min
+++ /dev/null
@@ -1,30 +0,0 @@
-# PREREQUISITES:
-#
-#      You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-thermo          5
-thermo_style    custom step temp pe etotal epair ebond eangle
-dump  1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz
-min_style  sd
-min_modify dmax 0.1
-minimize 1.0e-4 1.0e-6 100000 400000
-
-write_data   system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt
deleted file mode 100644
index 0967272ffe..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt
+++ /dev/null
@@ -1,80 +0,0 @@
-# PREREQUISITES:
-#
-# 1)   You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-# 2)   You must minimize the coordinates using by running lammps witn
-#      run.in.min
-#      
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-#read_data       "system.data"
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-print "---------------------------------------------------------------------------"
-print "I often use Langevin dynamics initially at high temperatures and small"
-print "timesteps to relax the system.  It seems more stable than Nose-Hoover."
-print "(This is probably not necessary.)"
-print "---------------------------------------------------------------------------"
-
-#(first, a short run at NVT conditions, to randomize the waters)
-
-fix fxlan all langevin  450.0 450.0  100  12345  # temp: 450 K
-fix fxnve all nve
-thermo          100
-thermo_style    custom step temp pe press vol etotal epair ebond eangle
-dump  dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz
-
-timestep        1.0  # (safer to use a small timestep initially)
-run 1000
-timestep        3.0
-run 1000
-timestep        10.0
-run 1000
-timestep        30.0     # (40.0 should be possible for lipid systems)
-run 20000
-
-unfix fxnve
-fix fxnph all nph  aniso 200.0 200.0 1000.0 couple xy drag 1.0 #pressure:200barr
-timestep        1.0  # (safer to use a small timestep initially)
-run 1000
-timestep        3.0
-run 1000
-timestep        10.0
-run 1000
-timestep        30.0     # (40.0 should be possible for lipid systems)
-run 100000
-
-unfix fxlan
-unfix fxnph
-undump dmNPTall
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-
-# temperature: 300 K, pressure: 1 barr
-fix           fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy
-thermo          100
-#thermo_modify  flush yes
-dump  dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt
deleted file mode 100644
index 4653fefe67..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-#   2) You must minimize the coordinates using by running lammps witn
-#      run.in.min
-#   3) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-#read_data       "system.data"
-#read_data       "system_after_min.data"    
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-
-timestep        30.0    # (40.0 should be possible for lipid systems)
-dump            1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          100
-thermo_style    custom step temp pe etotal epair ebond eangle
-#thermo_modify  flush yes
-
-run		10000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt
deleted file mode 100644
index 46e8bd572e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt
+++ /dev/null
@@ -1,67 +0,0 @@
-import "martini.lt"
-
-BOLA inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NC1 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO1 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C3A $mol:. @atom:C1   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-    $atom:C3B $mol:. @atom:C1   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-    $atom:NC2 $mol:. @atom:Q0   1.0   1.000000   0.000000   6.000000
-    $atom:PO2 $mol:. @atom:Qa  -1.0   1.000000   0.000000   5.000000
-    $atom:GL3 $mol:. @atom:Na   0.0   1.000000   0.000000   4.000000
-    $atom:GL4 $mol:. @atom:Na   0.0   1.000000   1.000000   4.000000
-    $atom:C1C $mol:. @atom:C1   0.0   1.000000  -1.000000   4.000000
-    $atom:C2C $mol:. @atom:C1   0.0   1.000000  -1.000000   3.000000
-    $atom:C3C $mol:. @atom:C1   0.0   1.000000  -1.000000   2.000000
-    $atom:C4C $mol:. @atom:C1   0.0   1.000000  -1.000000   1.000000
-    $atom:C1D $mol:. @atom:C1   0.0   1.000000   1.000000   3.000000
-    $atom:C2D $mol:. @atom:C1   0.0   1.000000   1.000000   2.000000
-    $atom:C3D $mol:. @atom:C1   0.0   1.000000   1.000000   1.000000
-    $atom:C4D $mol:. @atom:C1   0.0   1.000000   1.000000   0.000000
-	
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC1 $atom:PO1
-    $bond:b2 $atom:PO1 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b7 $atom:C3A $atom:C4A
-    $bond:b8 $atom:GL2 $atom:C1B
-    $bond:b9 $atom:C1B $atom:C2B
-    $bond:b10 $atom:C2B $atom:C3B
-    $bond:b11 $atom:C3B $atom:C4B
-    $bond:b12 $atom:NC2 $atom:PO2
-    $bond:b13 $atom:PO2 $atom:GL3
-    $bond:b14 $atom:GL3 $atom:GL4
-    $bond:b15 $atom:GL3 $atom:C1C
-    $bond:b16 $atom:C1C $atom:C2C
-    $bond:b17 $atom:C2C $atom:C3C
-    $bond:b18 $atom:C3C $atom:C4C
-    $bond:b19 $atom:GL4 $atom:C1D
-    $bond:b20 $atom:C1D $atom:C2D
-    $bond:b21 $atom:C2D $atom:C3D
-    $bond:b22 $atom:C3D $atom:C4D
-    $bond:b23 $atom:C4A $atom:C4C
-    $bond:b24 $atom:C4B $atom:C4D
-  }
-
-} 
-BOLA.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-BOLA.move(-5,-0.833333,2.35).rot(-45.0,0,0,1)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt
deleted file mode 100644
index 8d4fbc3ac7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt
+++ /dev/null
@@ -1,66 +0,0 @@
-import "martini.lt"
-
-BOLB inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NC1 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO1 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C3A $mol:. @atom:C1   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-    $atom:C3B $mol:. @atom:C1   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-    $atom:NC2 $mol:. @atom:Q0   1.0   1.000000   0.000000   6.000000
-    $atom:PO2 $mol:. @atom:Qa  -1.0   1.000000   0.000000   5.000000
-    $atom:GL3 $mol:. @atom:Na   0.0   1.000000   0.000000   4.000000
-    $atom:GL4 $mol:. @atom:Na   0.0   1.000000   1.000000   4.000000
-    $atom:C1C $mol:. @atom:C1   0.0   1.000000  -1.000000   4.000000
-    $atom:C2C $mol:. @atom:C1   0.0   1.000000  -1.000000   3.000000
-    $atom:C3C $mol:. @atom:C1   0.0   1.000000  -1.000000   2.000000
-    $atom:C4C $mol:. @atom:C1   0.0   1.000000  -1.000000   1.000000
-    $atom:C1D $mol:. @atom:C1   0.0   1.000000   1.000000   3.000000
-    $atom:C2D $mol:. @atom:C1   0.0   1.000000   1.000000   2.000000
-    $atom:C3D $mol:. @atom:C1   0.0   1.000000   1.000000   1.000000
-    $atom:C4D $mol:. @atom:C1   0.0   1.000000   1.000000   0.000000
-	
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC1 $atom:PO1
-    $bond:b2 $atom:PO1 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b7 $atom:C3A $atom:C4A
-    $bond:b8 $atom:GL2 $atom:C1B
-    $bond:b9 $atom:C1B $atom:C2B
-    $bond:b10 $atom:C2B $atom:C3B
-    $bond:b11 $atom:C3B $atom:C4B
-    $bond:b12 $atom:NC2 $atom:PO2
-    $bond:b13 $atom:PO2 $atom:GL3
-    $bond:b14 $atom:GL3 $atom:GL4
-    $bond:b15 $atom:GL3 $atom:C1C
-    $bond:b16 $atom:C1C $atom:C2C
-    $bond:b17 $atom:C2C $atom:C3C
-    $bond:b18 $atom:C3C $atom:C4C
-    $bond:b19 $atom:GL4 $atom:C1D
-    $bond:b20 $atom:C1D $atom:C2D
-    $bond:b21 $atom:C2D $atom:C3D
-    $bond:b22 $atom:C3D $atom:C4D
-    $bond:b23 $atom:C4A $atom:C4C
-  }
-
-} 
-BOLB.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-BOLB.move(-2.35,-0.391667,2.35).rot(-45.0,0,0,1)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt
deleted file mode 100644
index d5f7370756..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt
+++ /dev/null
@@ -1,44 +0,0 @@
-import "martini.lt"
-
-DAPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.566   0.559   2.614
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.464   0.444   2.297
-    $atom:GL1 $mol:. @atom:Na   0.0   0.486   0.539   1.967
-    $atom:GL2 $mol:. @atom:Na   0.0   0.766   0.678   1.938
-    $atom:D1A $mol:. @atom:C4   0.0   0.360   0.508   1.627
-    $atom:D2A $mol:. @atom:C4   0.0   0.446   0.509   1.339
-    $atom:D3A $mol:. @atom:C4   0.0   0.422   0.485   1.047
-    $atom:D4A $mol:. @atom:C4   0.0   0.474   0.570   0.752
-    $atom:C5A $mol:. @atom:C1   0.0   0.390   0.478   0.404
-    $atom:D1B $mol:. @atom:C4   0.0   0.917   0.470   1.666
-    $atom:D2B $mol:. @atom:C4   0.0   0.937   0.498   1.346
-    $atom:D3B $mol:. @atom:C4   0.0   0.920   0.584   1.055
-    $atom:D4B $mol:. @atom:C4   0.0   0.975   0.647   0.749
-    $atom:C5B $mol:. @atom:C1   0.0   0.898   0.557   0.399
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:D1A
-    $bond:b5 $atom:D1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:D3A
-    $bond:b7 $atom:D3A $atom:D4A
-    $bond:b8 $atom:D4A $atom:C5A
-    $bond:b9 $atom:GL2 $atom:D1B
-    $bond:b10 $atom:D1B $atom:D2B
-    $bond:b11 $atom:D2B $atom:D3B
-    $bond:b12 $atom:D3B $atom:D4B
-    $bond:b13 $atom:D4B $atom:C5B
-  }
-
-} 
-DAPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DAPC.move(-6.44357,-5.37571,-1.64)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt
deleted file mode 100644
index 75b77b17e8..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "martini.lt"
-
-DHPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:GL2 $atom:C1B
-    $bond:b7 $atom:C1B $atom:C2B
-  }
-
-} 
-DHPC.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DHPC.move(-0,-0.5875,-7.65).rot(-30.0,0,0,1)
\ No newline at end of file
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt
deleted file mode 100644
index a27af13a44..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt
+++ /dev/null
@@ -1,33 +0,0 @@
-import "martini.lt"
-
-DHPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NH3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:GL2 $atom:C1B
-    $bond:b7 $atom:C1B $atom:C2B
-  }
-
-} 
-DHPE.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DHPE.move(-0,-0.5875,-7.15).rot(-30.0,0,0,1)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt
deleted file mode 100644
index be3f261416..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "martini.lt"
-
-DLPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.556   0.486   2.340
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.522   0.626   2.022
-    $atom:GL1 $mol:. @atom:Na   0.0   0.484   0.520   1.678
-    $atom:GL2 $mol:. @atom:Na   0.0   0.793   0.572   1.640
-    $atom:C1A $mol:. @atom:C1   0.0   0.415   0.488   1.322
-    $atom:C2A $mol:. @atom:C1   0.0   0.388   0.510   1.025
-    $atom:C3A $mol:. @atom:C1   0.0   0.395   0.529   0.684
-    $atom:C1B $mol:. @atom:C1   0.0   0.959   0.570   1.354
-    $atom:C2B $mol:. @atom:C1   0.0   0.885   0.638   1.043
-    $atom:C3B $mol:. @atom:C1   0.0   0.911   0.531   0.691
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:GL2 $atom:C1B
-    $bond:b10 $atom:C1B $atom:C2B
-    $bond:b11 $atom:C2B $atom:C3B
-  }
-
-} 
-DLPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DLPC.move(-6.308,-5.47,-4.49)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt
deleted file mode 100644
index 08ce4b1d64..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "martini.lt"
-
-DLPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.523   0.508   2.312
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.457   0.463   2.011
-    $atom:GL1 $mol:. @atom:Na   0.0   0.535   0.471   1.678
-    $atom:GL2 $mol:. @atom:Na   0.0   0.755   0.669   1.650
-    $atom:C1A $mol:. @atom:C1   0.0   0.393   0.605   1.310
-    $atom:C2A $mol:. @atom:C1   0.0   0.413   0.565   1.032
-    $atom:C3A $mol:. @atom:C1   0.0   0.436   0.548   0.704
-    $atom:C1B $mol:. @atom:C1   0.0   0.933   0.534   1.346
-    $atom:C2B $mol:. @atom:C1   0.0   0.917   0.629   1.043
-    $atom:C3B $mol:. @atom:C1   0.0   0.945   0.494   0.714
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NH3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:GL2 $atom:C1B
-    $bond:b10 $atom:C1B $atom:C2B
-    $bond:b11 $atom:C2B $atom:C3B
-  }
-
-} 
-DLPE.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DLPE.move(-6.307,-5.486,-4.69)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt
deleted file mode 100644
index fdc5af63c1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt
+++ /dev/null
@@ -1,39 +0,0 @@
-import "martini.lt"
-
-DOPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.596   0.518   2.453
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.413   0.591   2.167
-    $atom:GL1 $mol:. @atom:Na   0.0   0.525   0.626   1.829
-    $atom:GL2 $mol:. @atom:Na   0.0   0.749   0.434   1.795
-    $atom:C1A $mol:. @atom:C1   0.0   0.428   0.686   1.448
-    $atom:D2A $mol:. @atom:C3   0.0   0.395   0.491   1.197
-    $atom:C3A $mol:. @atom:C1   0.0   0.389   0.575   0.899
-    $atom:C4A $mol:. @atom:C1   0.0   0.423   0.497   0.555
-    $atom:C1B $mol:. @atom:C1   0.0   0.944   0.505   1.503
-    $atom:D2B $mol:. @atom:C3   0.0   0.906   0.476   1.192
-    $atom:C3B $mol:. @atom:C1   0.0   0.899   0.567   0.905
-    $atom:C4B $mol:. @atom:C1   0.0   0.921   0.637   0.557
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:D2B
-    $bond:b12 $atom:D2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-}
-DOPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DOPC.move(-6.32333,-5.5025,-3.2)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt
deleted file mode 100644
index 1c30e3271c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "martini.lt"
-
-DOPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.551   0.470   2.458
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.546   0.626   2.182
-    $atom:GL1 $mol:. @atom:Na   0.0   0.528   0.592   1.831
-    $atom:GL2 $mol:. @atom:Na   0.0   0.808   0.524   1.774
-    $atom:C1A $mol:. @atom:C1   0.0   0.397   0.568   1.465
-    $atom:D2A $mol:. @atom:C3   0.0   0.436   0.417   1.187
-    $atom:C3A $mol:. @atom:C1   0.0   0.438   0.544   0.903
-    $atom:C4A $mol:. @atom:C1   0.0   0.452   0.543   0.554
-    $atom:C1B $mol:. @atom:C1   0.0   0.955   0.563   1.486
-    $atom:D2B $mol:. @atom:C3   0.0   0.889   0.663   1.193
-    $atom:C3B $mol:. @atom:C1   0.0   0.951   0.528   0.911
-    $atom:C4B $mol:. @atom:C1   0.0   0.963   0.530   0.556
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:D2B
-    $bond:b12 $atom:D2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-DOPE.scale(10)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt
deleted file mode 100644
index bee0ae972b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-DOPG inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:GL0 $mol:. @atom:P4   0.0   0.510   0.547   2.484
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.557   0.450   2.156
-    $atom:GL1 $mol:. @atom:Na   0.0   0.475   0.603   1.834
-    $atom:GL2 $mol:. @atom:Na   0.0   0.774   0.662   1.768
-    $atom:C1A $mol:. @atom:C1   0.0   0.337   0.509   1.478
-    $atom:D2A $mol:. @atom:C3   0.0   0.482   0.634   1.190
-    $atom:C3A $mol:. @atom:C1   0.0   0.401   0.486   0.902
-    $atom:C4A $mol:. @atom:C1   0.0   0.468   0.569   0.543
-    $atom:C1B $mol:. @atom:C1   0.0   0.893   0.507   1.499
-    $atom:D2B $mol:. @atom:C3   0.0   0.985   0.539   1.202
-    $atom:C3B $mol:. @atom:C1   0.0   0.905   0.527   0.896
-    $atom:C4B $mol:. @atom:C1   0.0   0.980   0.627   0.549
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:GL0 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:D2B
-    $bond:b12 $atom:D2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-DOPG.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DOPG.move(-6.4725,-5.55,-3.08)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt
deleted file mode 100644
index 9230037369..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-DOPS inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:CNO $mol:. @atom:P5   0.0   0.529   0.555   2.503
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.488   0.431   2.145
-    $atom:GL1 $mol:. @atom:Na   0.0   0.540   0.568   1.828
-    $atom:GL2 $mol:. @atom:Na   0.0   0.855   0.628   1.813
-    $atom:C1A $mol:. @atom:C1   0.0   0.411   0.565   1.495
-    $atom:D2A $mol:. @atom:C3   0.0   0.370   0.690   1.155
-    $atom:C3A $mol:. @atom:C1   0.0   0.451   0.410   0.923
-    $atom:C4A $mol:. @atom:C1   0.0   0.477   0.460   0.523
-    $atom:C1B $mol:. @atom:C1   0.0   0.951   0.445   1.499
-    $atom:D2B $mol:. @atom:C3   0.0   0.858   0.501   1.182
-    $atom:C3B $mol:. @atom:C1   0.0   0.905   0.701   0.911
-    $atom:C4B $mol:. @atom:C1   0.0   0.960   0.639   0.524
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:CNO $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:D2B
-    $bond:b12 $atom:D2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-DOPS.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DOPS.move(-6.49583,-5.49417,-2.88)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt
deleted file mode 100644
index 0f7641dd5e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-DPPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.485   0.515   2.472
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.589   0.568   2.201
-    $atom:GL1 $mol:. @atom:Na   0.0   0.509   0.536   1.838
-    $atom:GL2 $mol:. @atom:Na   0.0   0.772   0.531   1.760
-    $atom:C1A $mol:. @atom:C1   0.0   0.396   0.476   1.453
-    $atom:C2A $mol:. @atom:C1   0.0   0.446   0.522   1.174
-    $atom:C3A $mol:. @atom:C1   0.0   0.421   0.596   0.897
-    $atom:C4A $mol:. @atom:C1   0.0   0.434   0.607   0.553
-    $atom:C1B $mol:. @atom:C1   0.0   0.922   0.644   1.490
-    $atom:C2B $mol:. @atom:C1   0.0   0.943   0.481   1.201
-    $atom:C3B $mol:. @atom:C1   0.0   0.926   0.607   0.904
-    $atom:C4B $mol:. @atom:C1   0.0   0.936   0.514   0.557
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b12 $atom:C3B $atom:C4B
-  }
-
-} 
-DPPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DPPC.move(-6.4825,-5.4975,-3.18)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt
deleted file mode 100644
index ee31133566..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-DPPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.661   0.516   2.470
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.366   0.541   2.169
-    $atom:GL1 $mol:. @atom:Na   0.0   0.474   0.578   1.822
-    $atom:GL2 $mol:. @atom:Na   0.0   0.782   0.642   1.834
-    $atom:C1A $mol:. @atom:C1   0.0   0.359   0.556   1.498
-    $atom:C2A $mol:. @atom:C1   0.0   0.419   0.532   1.179
-    $atom:C3A $mol:. @atom:C1   0.0   0.471   0.476   0.877
-    $atom:C4A $mol:. @atom:C1   0.0   0.461   0.629   0.523
-    $atom:C1B $mol:. @atom:C1   0.0   0.916   0.482   1.520
-    $atom:C2B $mol:. @atom:C1   0.0   0.911   0.555   1.202
-    $atom:C3B $mol:. @atom:C1   0.0   0.977   0.547   0.890
-    $atom:C4B $mol:. @atom:C1   0.0   0.953   0.463   0.517
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NH3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-DPPE.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DPPE.move(-6.45833,-5.43083,-2.82)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt
deleted file mode 100644
index d68a266506..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "martini.lt"
-
-DSPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C3A $mol:. @atom:C1   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:C5A $mol:. @atom:C1   0.0   0.000000  -1.000000   0.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-    $atom:C3B $mol:. @atom:C1   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-    $atom:C5B $mol:. @atom:C1   0.0   0.000000   1.000000  -1.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:C4A $atom:C5A
-    $bond:b11 $atom:GL2 $atom:C1B
-    $bond:b12 $atom:C1B $atom:C2B
-    $bond:b13 $atom:C2B $atom:C3B
-    $bond:b14 $atom:C3B $atom:C4B
-    $bond:b15 $atom:C4B $atom:C5B
-  }
-
-} 
-DSPC.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DSPC.move(-0,-0.335714,7.05).rot(-30.0,0,0,1)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt
deleted file mode 100644
index 2e10ed6629..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-DSPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C3A $mol:. @atom:C1   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:C5A $mol:. @atom:C1   0.0   0.000000  -1.000000   0.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-    $atom:C3B $mol:. @atom:C1   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-    $atom:C5B $mol:. @atom:C1   0.0   0.000000   1.000000  -1.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NH3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:C4A $atom:C5A
-    $bond:b11 $atom:GL2 $atom:C1B
-    $bond:b12 $atom:C1B $atom:C2B
-    $bond:b13 $atom:C2B $atom:C3B
-    $bond:b14 $atom:C3B $atom:C4B
-    $bond:b15 $atom:C4B $atom:C5B
-  }
-
-} 
-DSPE.scale(4.7)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt
deleted file mode 100644
index 89144c3d23..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-import "martini.lt"
-
-DUPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:GL1 $mol:. @atom:Na   0.0   0.000000   0.000000   4.000000
-    $atom:GL2 $mol:. @atom:Na   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:E2A $mol:. @atom:C41  0.0   0.000000  -1.000000   3.000000
-    $atom:D3A $mol:. @atom:C4   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:C1B $mol:. @atom:C1   0.0   0.000000   1.000000   3.000000
-    $atom:F2B $mol:. @atom:C42  0.0   0.000000   1.000000   2.000000
-    $atom:D3B $mol:. @atom:C4   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:E2A
-    $bond:b6 $atom:E2A $atom:D3A
-    $bond:b9 $atom:D3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:F2B
-    $bond:b12 $atom:F2B $atom:D3B
-    $bond:b13 $atom:D3B $atom:C4B
-  }
-
-} 
-DUPC.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-DUPC.move(-0,-0.391667,2.35)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt
deleted file mode 100644
index 2fef27f876..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-POPC inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.561   0.534   2.457
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.435   0.553   2.166
-    $atom:GL1 $mol:. @atom:Na   0.0   0.478   0.512   1.813
-    $atom:GL2 $mol:. @atom:Na   0.0   0.778   0.470   1.805
-    $atom:C1A $mol:. @atom:C1   0.0   0.415   0.469   1.422
-    $atom:D2A $mol:. @atom:C3   0.0   0.451   0.703   1.201
-    $atom:C3A $mol:. @atom:C1   0.0   0.412   0.577   0.903
-    $atom:C4A $mol:. @atom:C1   0.0   0.415   0.606   0.559
-    $atom:C1B $mol:. @atom:C1   0.0   0.938   0.611   1.512
-    $atom:C2B $mol:. @atom:C1   0.0   0.919   0.457   1.196
-    $atom:C3B $mol:. @atom:C1   0.0   0.924   0.591   0.907
-    $atom:C4B $mol:. @atom:C1   0.0   0.927   0.557   0.559
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-POPC.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-POPC.move(-6.3775,-5.53333,-3.24)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt
deleted file mode 100644
index 4781cbf04a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "martini.lt"
-
-POPE inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:NH3 $mol:. @atom:Qd   1.0   0.641   0.577   2.464
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.418   0.543   2.154
-    $atom:GL1 $mol:. @atom:Na   0.0   0.500   0.593   1.818
-    $atom:GL2 $mol:. @atom:Na   0.0   0.804   0.535   1.822
-    $atom:C1A $mol:. @atom:C1   0.0   0.377   0.595   1.479
-    $atom:D2A $mol:. @atom:C3   0.0   0.495   0.498   1.182
-    $atom:C3A $mol:. @atom:C1   0.0   0.418   0.660   0.899
-    $atom:C4A $mol:. @atom:C1   0.0   0.448   0.518   0.542
-    $atom:C1B $mol:. @atom:C1   0.0   0.925   0.442   1.498
-    $atom:C2B $mol:. @atom:C1   0.0   0.985   0.564   1.204
-    $atom:C3B $mol:. @atom:C1   0.0   0.907   0.473   0.900
-    $atom:C4B $mol:. @atom:C1   0.0   0.968   0.530   0.537
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NH3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-POPE.scale(10)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt
deleted file mode 100644
index a6f47af165..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-POPG inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:GL0 $mol:. @atom:P4   0.0   0.601   0.560   2.480
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.501   0.608   2.161
-    $atom:GL1 $mol:. @atom:Na   0.0   0.534   0.516   1.827
-    $atom:GL2 $mol:. @atom:Na   0.0   0.813   0.629   1.783
-    $atom:C1A $mol:. @atom:C1   0.0   0.381   0.522   1.477
-    $atom:D2A $mol:. @atom:C3   0.0   0.502   0.645   1.187
-    $atom:C3A $mol:. @atom:C1   0.0   0.442   0.489   0.901
-    $atom:C4A $mol:. @atom:C1   0.0   0.397   0.635   0.555
-    $atom:C1B $mol:. @atom:C1   0.0   0.948   0.614   1.482
-    $atom:C2B $mol:. @atom:C1   0.0   0.968   0.454   1.207
-    $atom:C3B $mol:. @atom:C1   0.0   0.958   0.520   0.898
-    $atom:C4B $mol:. @atom:C1   0.0   0.896   0.515   0.542
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:GL0 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-POPG.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-POPG.move(-6.6175,-5.58917,-3.07)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt
deleted file mode 100644
index 158f19db80..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "martini.lt"
-
-POPS inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:CNO $mol:. @atom:P5   0.0   0.612   0.590   2.506
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.497   0.582   2.177
-    $atom:GL1 $mol:. @atom:Na   0.0   0.517   0.589   1.823
-    $atom:GL2 $mol:. @atom:Na   0.0   0.843   0.573   1.782
-    $atom:C1A $mol:. @atom:C1   0.0   0.383   0.633   1.484
-    $atom:D2A $mol:. @atom:C3   0.0   0.419   0.429   1.206
-    $atom:C3A $mol:. @atom:C1   0.0   0.440   0.530   0.892
-    $atom:C4A $mol:. @atom:C1   0.0   0.441   0.611   0.527
-    $atom:C1B $mol:. @atom:C1   0.0   0.937   0.511   1.490
-    $atom:C2B $mol:. @atom:C1   0.0   0.917   0.474   1.186
-    $atom:C3B $mol:. @atom:C1   0.0   0.938   0.627   0.897
-    $atom:C4B $mol:. @atom:C1   0.0   0.947   0.502   0.530
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:CNO $atom:PO4
-    $bond:b2 $atom:PO4 $atom:GL1
-    $bond:b3 $atom:GL1 $atom:GL2
-    $bond:b4 $atom:GL1 $atom:C1A
-    $bond:b5 $atom:C1A $atom:D2A
-    $bond:b6 $atom:D2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:GL2 $atom:C1B
-    $bond:b11 $atom:C1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-POPS.scale(10)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-POPS.move(-6.57583,-5.5425,-2.92)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt
deleted file mode 100644
index 09a5ff8781..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-import "martini.lt"
-
-PPCS inherits MARTINI {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  # (guessing the coordinates, and scaling them manually)
-  write('Data Atoms') {
-    $atom:NC3 $mol:. @atom:Q0   1.0   0.000000   0.000000   6.000000
-    $atom:PO4 $mol:. @atom:Qa  -1.0   0.000000   0.000000   5.000000
-    $atom:CNO $mol:. @atom:P5   0.0   0.000000   0.000000   4.000000
-    $atom:CN1 $mol:. @atom:P1   0.0   0.000000   1.000000   4.000000
-    $atom:C1A $mol:. @atom:C1   0.0   0.000000  -1.000000   4.000000
-    $atom:C2A $mol:. @atom:C1   0.0   0.000000  -1.000000   3.000000
-    $atom:C3A $mol:. @atom:C1   0.0   0.000000  -1.000000   2.000000
-    $atom:C4A $mol:. @atom:C1   0.0   0.000000  -1.000000   1.000000
-    $atom:D1B $mol:. @atom:C3   0.0   0.000000   1.000000   3.000000
-    $atom:C2B $mol:. @atom:C1   0.0   0.000000   1.000000   2.000000
-    $atom:C3B $mol:. @atom:C1   0.0   0.000000   1.000000   1.000000
-    $atom:C4B $mol:. @atom:C1   0.0   0.000000   1.000000   0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:b1 $atom:NC3 $atom:PO4
-    $bond:b2 $atom:PO4 $atom:CNO
-    $bond:b3 $atom:CNO $atom:CN1
-    $bond:b4 $atom:CNO $atom:C1A
-    $bond:b5 $atom:C1A $atom:C2A
-    $bond:b6 $atom:C2A $atom:C3A
-    $bond:b9 $atom:C3A $atom:C4A
-    $bond:b10 $atom:CN1 $atom:D1B
-    $bond:b11 $atom:D1B $atom:C2B
-    $bond:b12 $atom:C2B $atom:C3B
-    $bond:b13 $atom:C3B $atom:C4B
-  }
-
-} 
-PPCS.scale(4.7)
-
-# Optional: Move the molecule to a convenient location for buildling a bilayer:
-#           Center the molecule in the X,Y directions and set the min Z value.
-PPCS.move(-0,-0.391667,2.35).rot(-30.0,0,0,1)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt
deleted file mode 100644
index c498fbe4d5..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt
+++ /dev/null
@@ -1,74 +0,0 @@
-This directory contains many .LT files molecules
-which have been parameterized with the MARTINI force field
-and converted into moltemplate format.
-
-------- CITE -----------------------------
-NOTE: We extracted the parameters in the MARTINI force field from the files
-distributed with the "EMC" tool.  If you use these .lt files, please also cite:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358.
----------------------------------------------
-THESE FILES HAVE NOT BEEN CAREFULLY TESTED.  PLEASE REPORT BROKEN EXAMPLES TO:
-jewett.aij -at- gmail.com, or report issues at github.com/jewettaij/moltemplate
----------------------------------------------
-PLEASE SHARE ANY NEW EXAMPLES YOU CREATE WITH THE COMMUNITY, either by emailing:
-jewett.aij -at- gmail.com, or a pull request at github.com/jewettaij/moltemplate
----------------------------------------------
-
-How to use these files:
-
-Look at the "DOPC_bilayer_preformed" example.
-In particular, look at the "moltemplate_files/system.lt" file.
-
-This example contains only one kind of lipid, but you can create a mixture
-by replacing the "lipids = new DPPC" command with a command like:
-lipids = new random([DPPC, DSPC], [195,195], 1234) 
-
------ comments -----
-
-Several of the examples in the "MARTINI_examples" directory are limited to
-only one kind of lipid.  In these examples, the force field parameters were
-hard coded inside the definition of the lipid molecule
-(specifically, the DPPC.lt file).
-This makes the examples slightly easier to read and understand because
-everything is contained in the same file, but not useful for general use.
-
-This directory, on the other hand, contains more general .LT files useful
-for building multi-component membranes with multiple types of lipids and
-sterols.  Because most of these molecules share many of the the same atom
-types and force field parameters, all of this information has been saved
-in a separate file, "martini.lt", which is located in the
-"moltemplate/force_fields" subdirectory (distributed with moltemplate).
-
-The conversion to MOLTEMPLATE (.LT) format was done by
-David Stelter and Saeed Momeni Bashusqeh, converting the
-EMC files distributed by Pieter J. in 't Veld.
-
---- Generalizing to other Lipids ---
-
-More Lipids and Sterols can be downloaded at:
-http://cgmartini.nl/index.php/force-field-parameters/lipids
-(http://cgmartini.nl)
-in gromacs .itp and .GRO formats and converted into moltemplate format.
-
-For inspiration how this should be done, download the DPPC molecule files from
-http://cgmartini.nl/index.php/force-field-parameters/lipids2/351-lipid.html?dir=PC&lipid=DOPC
-and compare these files with the DOPC.lt file in this directory.
-
-We copied the coordinates from the DOPC.gro file into the DOPC.lt file,
-and (attempted to) make sure that the atom types matched the atom types
-in the "martini.lt" file (which should also match the names in the .ITP files).
-
---- Generalizing to other kinds of molecules (eg. amino acids ---
-
-The "martini.lt" file currently only contains the definitions of atoms
-used to simulate lipids and sterols.
-To simulate other molecules such as proteins using the MARTINI force field,
-you will need to create a more comprehensive "martini.lt" file which includes
-these new particle types.  One way to do that is to download the .PRM files
-(EMC format) for the molecule types you are interested in, and include them
-in the list of .PRM files when you run the "emcprm2lt.py" conversion script.
-
-For more details how this can be done, go to the "force_field" subdirectory
-and look for the "martini.lt" file.  Additional .PRM files are located in
-the "martini" subdirectory in that folder.
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt
deleted file mode 100644
index 6513d83413..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt
+++ /dev/null
@@ -1,10 +0,0 @@
-import "martini.lt"
-
-#water molecules in MARTINI contain only one particle
-
-MW inherits MARTINI {
-    #AtomID MolID AtomType Charge  x   y   z
-  write("Data Atoms") {
-    $atom   $mol  @atom:P4    0    0   0   0 
-  }
-}
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt
deleted file mode 100644
index f9a4fe3f68..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt
+++ /dev/null
@@ -1,15 +0,0 @@
-
-This example of the formation of a coarse-grained DPPC lipid-bilayer uses the
-Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh.
-In this example, the initial coordinates are generated by PACKMOL.
-If you prefer, there is also an example of a Martini DPPC bilayer
-which has been preassembled using moltemplate commands.
-(That example does not require PACKMOL.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh
deleted file mode 100755
index 905a9f7b0e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min     # minimization
-lmp_mpi -i run.in.npt     # simulation at constant pressure
-lmp_mpi -i run.in.nvt     # simulation at constant volume
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh
deleted file mode 100755
index 964f151f4e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
-  packmol < mix_lipids+water.inp
-  mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt
deleted file mode 100644
index e8ad744015..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
-    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt
deleted file mode 100644
index 2ffc3887aa..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt
+++ /dev/null
@@ -1,78 +0,0 @@
-DPPC {
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid cosine/squared 
-    dihedral_style  none
-    improper_style  none
-    pair_style      hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12
-    special_bonds   lj/coul 0 1 1
-    dielectric      15
-    neigh_modify    every 10
-  }
-
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:Q0  1.0  9.09   9.83   0.75 
-    $atom:2  $mol:. @atom:Qa -1.0  5.68   7.31   0.00
-    $atom:3  $mol:. @atom:Na  0.0  5.50   5.61   3.28
-    $atom:4  $mol:. @atom:Na  0.0  6.65   2.22   3.04
-    $atom:5  $mol:. @atom:C1  0.0  5.15   7.65   7.06
-    $atom:6  $mol:. @atom:C1  0.0  7.91   7.17   10.54
-    $atom:7  $mol:. @atom:C1  0.0  9.24   8.25   14.96
-    $atom:8  $mol:. @atom:C1  0.0  12.19  11.75  16.38
-    $atom:9  $mol:. @atom:C1  0.0  5.52   1.61   7.40
-    $atom:10 $mol:. @atom:C1  0.0  6.53   2.26   12.25
-    $atom:11 $mol:. @atom:C1  0.0  3.51   1.81   16.01
-    $atom:12 $mol:. @atom:C1  0.0  0.00   0.00   18.19
-  }
-  write("Data Bonds") {
-    $bond:b1    @bond:Bo   $atom:1  $atom:2
-    $bond:b2    @bond:Bo   $atom:2  $atom:3
-    $bond:b3    @bond:Short $atom:3  $atom:4
-    $bond:b4    @bond:Bo   $atom:3  $atom:5
-    $bond:b5    @bond:Bo   $atom:5  $atom:6
-    $bond:b6    @bond:Bo   $atom:6  $atom:7
-    $bond:b7    @bond:Bo   $atom:7  $atom:8
-    $bond:b8    @bond:Bo   $atom:4  $atom:9
-    $bond:b9    @bond:Bo   $atom:9  $atom:10
-    $bond:b10   @bond:Bo   $atom:10 $atom:11
-    $bond:b11   @bond:Bo   $atom:11 $atom:12
-  }
-  write("Data Angles") {
-    $angle:a1   @angle:An1  $atom:1   $atom:2   $atom:3
-    $angle:a2   @angle:An2  $atom:2   $atom:3   $atom:5
-    $angle:a3   @angle:An2  $atom:2   $atom:3   $atom:4
-    $angle:a4   @angle:An2  $atom:4   $atom:3   $atom:5
-    $angle:a5   @angle:An1  $atom:3   $atom:4   $atom:9
-    $angle:a6   @angle:An1  $atom:3   $atom:5   $atom:6
-    $angle:a7   @angle:An1  $atom:5   $atom:6   $atom:7
-    $angle:a8   @angle:An1  $atom:6   $atom:7   $atom:8
-    $angle:a9   @angle:An1  $atom:4   $atom:9   $atom:10
-    $angle:a10  @angle:An1  $atom:9   $atom:10  $atom:11
-    $angle:a11  @angle:An1  $atom:10  $atom:11  $atom:12
-  }
-  write_once("Data Masses") {
-    @atom:Q0  72.0
-    @atom:Qa  72.0
-    @atom:Na  72.0
-    @atom:C1  72.0
-  }
-  write_once("In Settings") {
-    pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs  0.8365200764818 4.7
-    pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs  1.0755258126195 4.7
-    pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
-    pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs  1.1950286806883 4.7
-    pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
-    pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs  0.6453154875717 4.7
-    pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs  0.8365200764818 4.7
-    bond_coeff @bond:Bo           harmonic              1.4937858508604 4.7 
-    bond_coeff @bond:Short        harmonic              1.4937858508604 3.7
-    angle_coeff  @angle:An1       cosine/squared        2.9875717017208 180 
-    angle_coeff  @angle:An2       cosine/squared        2.9875717017208 120 
-  }
-} #DPPC
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt
deleted file mode 100644
index 1879e6845f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt
+++ /dev/null
@@ -1,24 +0,0 @@
-import "water.lt"
-import "lipid.lt"
-
-# The lipids and water must be listed instantiated in the same order
-# they appear in the packmol_files/mix_lipids+water.inp file:
-
-lipids = new DPPC[300]
-
-waters = new MW[6000]
-
-
-write_once("Data Boundary") {
-  0 100.0 xlo xhi
-  0 100.0 ylo yhi
-  0 100.0 zlo zhi
-}
-
-
-write_once("In Settings") {
-pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7
-}
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt
deleted file mode 100644
index c58c897082..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt
+++ /dev/null
@@ -1,17 +0,0 @@
-MW {
-     write_once("In Init") {
-     units           real
-     atom_style      full
-     pair_style      hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12
-  }
-
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:P4  0  0   0   0 
-  }
-  write_once("Data Masses") {
-    @atom:P4  72.0
-  }
-  write_once("In Settings") {
-    pair_coeff @atom:P4 @atom:P4  lj/gromacs/coul/gromacs  1.1950286806883 4.7
-  }
-} #MW   
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt
deleted file mode 100644
index c61369a225..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-You can use packmol to create a file containing the atomic coordinates
-for a system of coarse-grained lipids mixed with water using this command:
-
-If it takes too long for packmol to run, try lowering the tolerance.
-(tolerance 2.0 should work)
-
-packmol < mix_lipids+water.inp
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz
deleted file mode 100644
index 673f5e8afe..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz
+++ /dev/null
@@ -1,14 +0,0 @@
-12
-  DPPC
-Q0   9.09   9.83   0.75 
-Qa   5.68   7.31   0.00
-Na   5.50   5.61   3.28
-Na   6.65   2.22   3.04
-C1   5.15   7.65   7.06
-C1   7.91   7.17   10.54
-C1   9.24   8.25   14.96
-C1   12.19  11.75  16.38
-C1   5.52   1.61   7.40
-C1   6.53   2.26   12.25
-C1   3.51   1.81   16.01
-C1   0.00   0.00   18.19
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp
deleted file mode 100644
index 6273cea506..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp
+++ /dev/null
@@ -1,35 +0,0 @@
-#
-# A mixture of coarse-grained (martini) DPPC (lipid) and water.
-#
-
-# All the atoms from diferent molecules will be separated at least 3.0
-# Anstroms at the solution.
-
-tolerance  3.0      # minimal distance between atoms in different molecules
-                    # (you should also consider changing the "discale" 
-                    #  parameter.  I think discale=1.0 by default.)
-
-seed       12345    # seed for random number generator
-
-# The file type of input and output files is XYZ
-
-filetype xyz
-
-# The name of the output file
-
-output system.xyz
-
-# DPPC (lipid) molecules and water molecules will be put in a box
-# defined by the minimum coordinates x, y and z = 0 0 0. and maximum
-# coordinates 100 100 100.  (Box size: 100x100x100)
-
-structure lipid.xyz
-  number 300
-  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
-end structure
-
-structure water.xyz
-  number 6000
-  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
-end structure
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz
deleted file mode 100644
index 84fe1f74c2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz
+++ /dev/null
@@ -1,3 +0,0 @@
-1
-  water
-W   0 0 0
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min
deleted file mode 100644
index b08497f633..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min
+++ /dev/null
@@ -1,32 +0,0 @@
-# PREREQUISITES:
-#
-#      You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-thermo          5
-dump  1 all custom 100 traj_equib0_min.lammpstrj id mol type x y z ix iy iz
-min_style sd
-min_modify dmax 0.01
-minimize 1.0e-4 1.0e-6 100000 400000
-
-write_data   system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt
deleted file mode 100644
index a6a6143b3a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt
+++ /dev/null
@@ -1,116 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#   2) You must minimize the coordinates using by running lammps using:
-#      lmp_mpi -i run.in.min     (the name of your binary "lmp_mpi" may vary)
-#      
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-#read_data       "system.data"
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-print "---------------------------------------------------------------------------"
-print "I often use Langevin dynamics initially at high temperatures and small"
-print "timesteps to relax the system.  It seems more stable than Nose-Hoover."
-print "(This is probably not necessary.)"
-print "---------------------------------------------------------------------------"
-print " Note: Turning off 1-3 interactions during equilibration. (Turn them on later)"
-print "---------------------------------------------------------------------------"
-special_bonds   lj/coul 0 0 1
-
-fix fxlan all langevin  450.0 450.0  100  123456   # temp: 450 K
-fix fxnph all nph  iso 170.0 170.0 10000.0         # pressure: 170 barr
-thermo          100
-dump dmAll all custom 2000 traj_equib1_npt.lammpstrj id mol type x y z ix iy iz
-
-timestep        1.0  # (safer to use a small timestep initially)
-run 1000
-timestep        2.0
-run 1000
-timestep        5.0
-run 1000
-timestep        10.0
-run 2000
-timestep        20.0
-run 5000
-timestep        30.0    # (40.0 should be possible for lipid systems)
-
-run 50000
-
-unfix fxlan
-unfix fxnph
-undump dmAll
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-thermo          100
-#thermo_modify  flush yes
-
-# temperature: 300 K, pressure: 1 barr
-fix             fxnpt all npt temp 300.0 300.0 3000.0 iso 1.0 1.0 30000.0 drag 1.0
-dump dmAll all custom 5000 traj_equib2_npt.lammpstrj id mol type x y z ix iy iz
-
-run             50000
-unfix    fxnpt
-undump   dmAll
-
-
-# Pressure was equilibrated at 300K, but I initially run the simulation at 
-# higher temperatures temporarily to speed up the proces of bilayer formation.
-# (Note: The boiling point of Martini-water is 
-# I have to keep the volume constant (NVT) to prevent the water from boiling.
-dump dmAll all custom 10000 traj_equib3_nvt.lammpstrj id mol type x y z ix iy iz
-fix      fxnvt all nvt temp 450.0 450.0 1000.0 tchain 1
-
-run      1000000
-unfix    fxnvt
-undump   dmAll
-
-
-print "---------------------------------------------------------------------------"
-print " Note: Turning ON 1-3 interactions again."
-print "---------------------------------------------------------------------------"
-special_bonds   lj/coul 0 1 1
-
-dump  dmAll all custom 100 traj_equib4_min.lammpstrj id mol type x y z ix iy iz
-minimize 1.0e-4 1.0e-6 100000 400000
-undump dmAll
-
-
-# Hopefully a bilayer has formed at this point.
-#  (If not, run the equilibration simulation for longer.)
-# Now I lower the temperature back to 300K.
-# I should probably re-equilibrate the solvent pressure and surface tension 
-# (Simulation under NPT conditions using "anisotropic" boundaries.)
-# (so that the surface tension in the plane is allowed to relax independently
-# of the water volume, perpendicular to the plane.)  I do that now:
-# temperature: 300 K, pressure: 1 barr
-fix             fxnpt all npt temp 300.0 300.0 30000.0 couple xy aniso 1.0 1.0 1000.0 drag 1.0
-dump dmAll all custom 10000 traj_equib5_npt.lammpstrj id mol type x y z ix iy iz
-
-timestep        30.0
-run      100000
-unfix    fxnpt
-undump   dmAll
-
-
-write_data      system_after_npt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt
deleted file mode 100644
index cd33289198..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#   2) You must minimize the coordinates using by running lammps:
-#      lmp_mpi -i run.in.min     (the name of your binary "lmp_mpi" may vary)
-#   3) You must equilibrate the system beforehand using "run.in.npt".
-#      lmp_mpi -i run.in.npt
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-#read_data       "system.data"
-#read_data       "system_after_min.data"    
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-timestep        30.0    # (40.0 should be possible for lipid systems)
-thermo          100
-#thermo_modify  flush yes
-
-
-
-# Continue the simulation at constant volume (NVT) at 300K.
-dump dmAll all custom 10000 traj_nvt_300K.lammpstrj id mol type x y z ix iy iz
-fix      fxnvt all nvt temp 300.0 300.0 3000.0 tchain 1
-
-run      10000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt
deleted file mode 100644
index 8f875b400d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-
-This example of the formation of a coarse-grained DPPC lipid-bilayer uses the
-Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh.
-It's probably a good idea to run the simulation for a few ns to allow the
-lipids to reorient themselves.
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh
deleted file mode 100755
index 65213b0963..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.npt  # simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt
deleted file mode 100644
index e8ad744015..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
-    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt
deleted file mode 100644
index 402dbae49c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt
+++ /dev/null
@@ -1,78 +0,0 @@
-DPPC {
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid cosine/squared 
-    dihedral_style  none
-    improper_style  none
-    pair_style      hybrid lj/gromacs/coul/gromacs  9 12 0.000001 12  
-    special_bonds   lj/coul 0 1 1
-    dielectric      15
-    neigh_modify    every 10
-  }
-
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:Q0  1.0   2.67583  4.37417  19.25
-    $atom:2  $mol:. @atom:Qa -1.0  -0.73417  1.85417  20.00
-    $atom:3  $mol:. @atom:Na  0.0  -0.91417  0.15417  16.72
-    $atom:4  $mol:. @atom:Na  0.0   0.23583 -3.23583  16.96
-    $atom:5  $mol:. @atom:C1  0.0  -1.26417  2.19417  12.94
-    $atom:6  $mol:. @atom:C1  0.0   1.49583  1.71417  9.46
-    $atom:7  $mol:. @atom:C1  0.0   2.82583  2.79417  5.04
-    $atom:8  $mol:. @atom:C1  0.0   5.77583  6.29417  3.62
-    $atom:9  $mol:. @atom:C1  0.0  -0.89417 -3.84583  12.6
-    $atom:10 $mol:. @atom:C1  0.0   0.11583 -3.19583  7.75
-    $atom:11 $mol:. @atom:C1  0.0  -2.90417 -3.64583  3.99
-    $atom:12 $mol:. @atom:C1  0.0  -6.41417 -5.45583  1.81
-  }
-  write("Data Bonds") {
-    $bond:b1    @bond:Bo   $atom:1  $atom:2
-    $bond:b2    @bond:Bo   $atom:2  $atom:3
-    $bond:b3    @bond:Short $atom:3  $atom:4
-    $bond:b4    @bond:Bo   $atom:3  $atom:5
-    $bond:b5    @bond:Bo   $atom:5  $atom:6
-    $bond:b6    @bond:Bo   $atom:6  $atom:7
-    $bond:b7    @bond:Bo   $atom:7  $atom:8
-    $bond:b8    @bond:Bo   $atom:4  $atom:9
-    $bond:b9    @bond:Bo   $atom:9  $atom:10
-    $bond:b10   @bond:Bo   $atom:10 $atom:11
-    $bond:b11   @bond:Bo   $atom:11 $atom:12
-  }
-  write("Data Angles") {
-    $angle:a1   @angle:An1  $atom:1   $atom:2   $atom:3
-    $angle:a2   @angle:An2  $atom:2   $atom:3   $atom:5
-    $angle:a3   @angle:An2  $atom:2   $atom:3   $atom:4
-    $angle:a4   @angle:An2  $atom:4   $atom:3   $atom:5
-    $angle:a5   @angle:An1  $atom:3   $atom:4   $atom:9
-    $angle:a6   @angle:An1  $atom:3   $atom:5   $atom:6
-    $angle:a7   @angle:An1  $atom:5   $atom:6   $atom:7
-    $angle:a8   @angle:An1  $atom:6   $atom:7   $atom:8
-    $angle:a9   @angle:An1  $atom:4   $atom:9   $atom:10
-    $angle:a10  @angle:An1  $atom:9   $atom:10  $atom:11
-    $angle:a11  @angle:An1  $atom:10  $atom:11  $atom:12
-  }
-  write_once("Data Masses") {
-    @atom:Q0  72.0
-    @atom:Qa  72.0
-    @atom:Na  72.0
-    @atom:C1  72.0
-  }
-  write_once("In Settings") {
-    pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs  0.8365200764818 4.7
-    pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs  1.0755258126195 4.7
-    pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
-    pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs  1.1950286806883 4.7
-    pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
-    pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
-    pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs  0.6453154875717 4.7
-    pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs  0.8365200764818 4.7
-    bond_coeff @bond:Bo           harmonic              1.4937858508604 4.7 
-    bond_coeff @bond:Short        harmonic              1.4937858508604 3.7
-    angle_coeff  @angle:An1       cosine/squared        2.9875717017208 180 
-    angle_coeff  @angle:An2       cosine/squared        2.9875717017208 120 
-  }
-} #DPPC
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt
deleted file mode 100644
index d42749daf9..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt
+++ /dev/null
@@ -1,27 +0,0 @@
-import "water.lt"
-import "lipid.lt"
-
-write_once("Data Boundary") {
-  0.0   100.0  xlo xhi
-  0.0   100.0  ylo yhi
- -50.0   50.0  zlo zhi
-}
-
-lipids = new DPPC [13].move(7.6923,  0,  0)
-                  [13].move(0, 7.6923,  0)
-                   [2].rot(180, 1, 0, 0)
-
-waters = new MW [25].move(4.0, 0, 0)
-                [25].move(0, 4.0, 0)
-                [13].move(0, 0, 4.23)
-
-# Move the waters upwards so that they don't overlap with the lipids.
-
-waters[*][*][*].move(0, 0, 22.4)
-
-write_once("In Settings") {
-pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7
-pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7
-}
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt
deleted file mode 100644
index 49ce589b95..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt
+++ /dev/null
@@ -1,17 +0,0 @@
-MW {
-     write_once("In Init") {
-     units         real
-     atom_style    full
-     pair_style    hybrid  lj/gromacs/coul/gromacs  9 12 0.000001 12
-  }
-
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:P4  0  0   0   0 
-  }
-  write_once("Data Masses") {
-    @atom:P4  72.0
-  }
-  write_once("In Settings") {
-    pair_coeff @atom:P4 @atom:P4  lj/gromacs/coul/gromacs  1.1950286806883 4.7
-  }
-} #MW   
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min
deleted file mode 100644
index 6a17d20734..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min
+++ /dev/null
@@ -1,33 +0,0 @@
-# PREREQUISITES:
-#
-#      You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-thermo          5
-dump  1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz
-min_style fire
-min_modify dmax 0.01
-minimize 1.0e-4 1.0e-6 100000 400000
-
-write_data   system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt
deleted file mode 100644
index 1a995edcc6..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt
+++ /dev/null
@@ -1,66 +0,0 @@
-# PREREQUISITES:
-#
-# 1)   You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-# 2)   You must minimize the coordinates using by running lammps witn
-#      run.in.min
-#      
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-#read_data       "system.data"
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-print "---------------------------------------------------------------------------"
-print "I often use Langevin dynamics initially at high temperatures and small"
-print "timesteps to relax the system.  It seems more stable than Nose-Hoover."
-print "(This is probably not necessary.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  450.0 450.0  100  12345  # temp: 450 K
-fix fxnph all nph  aniso 100.0 100.0 1000.0 couple xy drag 1.0 #pressure:100barr
-thermo          100
-dump  dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz
-
-timestep        1.0  # (safer to use a small timestep initially)
-run 1000
-timestep        3.0
-run 1000
-timestep        10.0
-run 1000
-timestep        30.0     # (40.0 should be possible for lipid systems)
-run 100000
-
-unfix fxlan
-unfix fxnph
-undump dmNPTall
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-
-# temperature: 300 K, pressure: 1 barr
-fix           fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy
-thermo          100
-#thermo_modify  flush yes
-dump  dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt
deleted file mode 100644
index 14b0cb5fa2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt
+++ /dev/null
@@ -1,47 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (See README_setup.sh for details.)
-#   2) You must minimize the coordinates using by running lammps witn
-#      run.in.min
-#   3) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-#read_data       "system.data"
-#read_data       "system_after_min.data"    
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-velocity all zero linear   # <- eliminate drift due to non-zero total momentum
-                           #fix 1 all momentum 1000 linear 1 1 1 # also works
-
-timestep        30.0    # (40.0 should be possible for lipid systems)
-dump            1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		10000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt
deleted file mode 100644
index eca0a1b7f4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt
+++ /dev/null
@@ -1,17 +0,0 @@
-
-This directory contains an example of a couarse-grained (vaguely protein-like)
-heteropolymer consisting of 14 residues, each of which has 2 atoms
-(one backbone atom, one residue atom.)
-
-There are two types of residues, H and P.
-The R-atom for the H residue are attracted to eachother.
-All other atoms are repulsive.
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh
deleted file mode 100755
index 8bf8e27648..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt
deleted file mode 100644
index 90b102a080..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt
+++ /dev/null
@@ -1,86 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_P.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_P.png
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/polymer_LR.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/polymer_LR.png
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/trajectory.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/trajectory.png
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh
deleted file mode 100755
index bcc5947b1f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh
+++ /dev/null
@@ -1,6 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data.
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt
deleted file mode 100644
index d06b4356c2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt
+++ /dev/null
@@ -1,26 +0,0 @@
-#   In this example, we define two types of molecules: "H" and "P",
-#   both containing two atoms, whose ids (names) are "ca" and "r",
-#   and whose atom-types vary.
-#
-#             "H" molecules:          "P" molecules:
-#            ("hydrophobic")          ("polar"/"hydrophilic")
-#
-#                @HR                     @PR
-#                 |                       |
-#                @CA                     @CA
-#
-#   Eventually, we will connect multiple "H" and "P" molecules
-#   together to form a polymer, as shown below:
-#
-#                    @HR         @HR
-#                     |           |
-#                   _@CA_       _@CA_
-#       ...  -.@CA-'     `-@CA-'     `  ...
-#               |          |
-#              @PR         @PR
-#
-#   The "H" and "P" molecules both share the same type of
-#   backbone atom ("CA"), but have their own custom "r"
-#   sidechain atoms with different properties:
-#   The "HR" atoms belonging to "H" molecules are attracted to each other.
-#   The "PR" atoms in "P" molecules are not.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
deleted file mode 100644
index e177c136e3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
+++ /dev/null
@@ -1,146 +0,0 @@
-# Define a "ForceField" object.
-# A force field in moltemplate is any object containing mostly pair_coeff,
-# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
-# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
-# information. Later, when we define molecules (such as "H" and "P"), we can 
-# borrow these atom types, bond-rules and force field parameters.  This way,
-# bonds and angular interactions are generated automatically according to
-# atom (and bond) type.
-# (You can also assign charge by atom type.  However in this example I assigned
-#  charge to each atom manually (not by type).  The OPLSAA examples in the 
-#  "all_atoms" directory demonstrate how to assign charge by atom type.)
-
-
-
-HPForceField {
-
-  # LAMMPS supports a large number of "styles" (ie. equations for calculating 
-  # forces between particles).  At some point, we must eventually select the
-  # formulas we want to use.  This can be done anywhere, but we might as
-  # well specify that now.  Later on we will specify the parameters
-  # which go into these equations.
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      harmonic
-    angle_style     harmonic
-    dihedral_style  charmm
-    pair_style      lj/cut 11.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      lj/cut/coul/debye 0.1 11.0
-    # or (for short distances, below a couple nm)
-    #pair_style      lj/charmm/coul/charmm/implicit 9.0 11.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-
-  # There are 3 atom types:
-
-  write_once("Data Masses") {
-    @atom:CA   13.0
-    @atom:HR   50.0
-    @atom:PR   50.0
-  }
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 )
-  #   (for details see http://lammps.sandia.gov/doc/pair_lj.html)
-  #
-  # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter).
-  # Polar side-chains and backbone atoms are not attractive (small epsilon).
-  #
-  #                 i        j          eps sig
-  #
-  write_once("In Settings") {
-    pair_coeff  @atom:CA  @atom:CA      0.10 2.0
-    pair_coeff  @atom:HR  @atom:HR      2.50 3.6
-    pair_coeff  @atom:PR  @atom:PR      0.10 3.6
-  }
-
-  # (By default, interactions between different AtomTypes use "arithmetic"rules:
-  #     eps_ij=sqrt(eps_ii*eps_ij)      and      sig_ij=0.5*(sig_ii+sig_jj)
-  #  Look for the line containing "pair_modify mix arithmetic" below...)
-
-  # Optional: Assign bond types @bond:Backbone or @bond:Sidechain
-  #           according to atom type.  (This can be overridden.)
-
-  write_once("Data Bonds By Type") {
-    @bond:Backbone   @atom:CA @atom:CA
-    @bond:Sidechain  @atom:CA @atom:HR
-    @bond:Sidechain  @atom:CA @atom:PR
-  }
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #   (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType         k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:Sidechain   30.0   3.4
-    bond_coeff     @bond:Backbone    30.0   3.7
-  }
-
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type      atomType1 atomType2 atomType3
-
-  write_once("Data Angles By Type") {
-    @angle:Backbone  @atom:CA @atom:CA  @atom:CA
-    @angle:Sidechain @atom:CA @atom:CA  @atom:*R  # Note: "*R" <--> "HR" or "PR"
-  }
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:CCCC @atom:CA  @atom:CA @atom:CA @atom:CA
-    @dihedral:RCCR @atom:*R  @atom:CA @atom:CA @atom:*R  #"*R" <--> "HR" or "PR"
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #   (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType         k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:Backbone    30.00  114
-    angle_coeff @angle:Sidechain   30.00  123
-  }
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #     (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html)
-  #
-  # The corresponding command is 
-  # dihedral_coeff dihedralType        K  n   d  w  (ignore "w")
-
-  write_once("In Settings") {
-    dihedral_coeff  @dihedral:CCCC    -0.5 1 -180 0.0
-    dihedral_coeff  @dihedral:RCCR    -1.5 1 -180 0.0
-  } # write_once("In Settings") 
-
-
-}  # HPForceField
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt
deleted file mode 100644
index 8a2bf4de8a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt
+++ /dev/null
@@ -1,22 +0,0 @@
-# Define the "H" monomer type  ("H" <--> "hydrophobic")
-
-import "forcefield.lt"   # defines "HPForceField"
-
-H inherits HPForceField {
-
-  # atom-id(name)  mol-id   atom-type  charge  x     y        z
-  write("Data Atoms") {
-    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
-    $atom:r       $mol:...  @atom:HR    0.0  0.000  4.4000   0.0000000
-  }
-
-  write("Data Bond List") {
-    $bond:cr $atom:ca $atom:r
-  }
-
-}
-
-
-#  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-#        be a part of a larger molecule, and (if so) to use the larger
-#        molecule's id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt
deleted file mode 100644
index 2e89e31f83..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt
+++ /dev/null
@@ -1,22 +0,0 @@
-# Define the "P" monomer type  ("P" <--> "polar")
-
-import "forcefield.lt"   # defines "HPForceField"
-
-P inherits HPForceField {
-
-  # atom-id(name)  mol-id   atom-type  charge  x     y        z
-  write("Data Atoms") {
-    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
-    $atom:r       $mol:...  @atom:PR    0.0  0.000  4.4000   0.0000000
-  }
-
-  write("Data Bond List") {
-    $bond:cr $atom:ca $atom:r
-  }
-
-}
-
-
-#  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-#        be a part of a larger molecule, and (if so) to use the larger
-#        molecule's id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
deleted file mode 100644
index 0b07e14719..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-import "monomer_H.lt"      # defines the "H" molecular subunit
-import "monomer_P.lt"      # defines the "P" molecular subunit
-
-
-
-Polymer {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-                     # (The "Data Atoms" in H and P must use "$mol:..." notation.)
-
-  # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter
-  # because in the forcefield.lt file, the "..." in "$mol:..." preferentially 
-  # looks for a counter of that type in a parent molecule or earlier ancestor.
-
-
-  # A polymer of alternating "H" and "P" monomers:
-
-  mon1 = new P
-  mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0)
-  mon3 = new H.rot(  0.0, 1,0,0).move(6.4,0,0)
-  mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0)
-  mon5 = new H.rot(  0.0, 1,0,0).move(12.8,0,0)
-  mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0)
-  mon7 = new P.rot(  0.0, 1,0,0).move(19.2,0,0)
-  mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0)
-  mon9 = new P.rot(  0.0, 1,0,0).move(25.6,0,0)
-  mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0)
-  mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0)
-  mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0)
-  mon13 = new P.rot(  0.0, 1,0,0).move(38.4,0,0)
-  mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0)
-
-
-  # Now, link the monomers together this way:
-  write("Data Bond List") {
-    $bond:backbone1  $atom:mon1/ca   $atom:mon2/ca
-    $bond:backbone2  $atom:mon2/ca   $atom:mon3/ca
-    $bond:backbone3  $atom:mon3/ca   $atom:mon4/ca
-    $bond:backbone4  $atom:mon4/ca   $atom:mon5/ca
-    $bond:backbone5  $atom:mon5/ca   $atom:mon6/ca
-    $bond:backbone6  $atom:mon6/ca   $atom:mon7/ca
-    $bond:backbone7  $atom:mon7/ca   $atom:mon8/ca
-    $bond:backbone8  $atom:mon8/ca   $atom:mon9/ca
-    $bond:backbone9  $atom:mon9/ca   $atom:mon10/ca
-    $bond:backbone10  $atom:mon10/ca   $atom:mon11/ca
-    $bond:backbone11  $atom:mon11/ca   $atom:mon12/ca
-    $bond:backbone12  $atom:mon12/ca   $atom:mon13/ca
-    $bond:backbone13  $atom:mon13/ca   $atom:mon14/ca
-  }
-
-
-  # Use "Data Bonds" instead if you prefer to assign the bond types manually:
-  # write("Data Bonds") {
-  #  $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca
-  #  $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca
-  #       :               :              :             :
-  # }
-
-} # Polymer
-
-
-
-# Angle, dihedral and improper interactions between monomers will be generated
-# automatically according to the instructions in the "forcefield.lt" file.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt
deleted file mode 100644
index e3d8317aa0..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "polymer.lt"
-
-
-# Specify the periodic boundary conditions:
-write_once("Data Boundary") {
-  0 180.0 xlo xhi
-  0 180.0 ylo yhi
-  0 180.0 zlo zhi
-}
-
-
-# Create 27 polymers (=3x3x3) in a rectangular grid
-
-polymers = new Polymer [3].move(60.0, 0, 0)
-                       [3].move(0, 60.0, 0)
-                       [3].move(0, 0, 60.0)
-
-
-
-
-
-
-
-
-# ----- everything below is optional: -----
-# Shift some of the polymers in the Z direction by a distance of 20.0
-
-polymers[1][*][*].move(0,0,20)
-
-# We applied this move command to all the 
-# polymers in the middle slab (with constant X).
-# More examples of applying the "move" command:
-
-polymers[*][1][*].move(20,0,0)
-polymers[*][*][1].move(0,20,0)
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt
deleted file mode 100644
index e9fdbf41fd..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt
+++ /dev/null
@@ -1,32 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        2.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 300.0 300.0 5000.0 48279
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-
-run		40000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt
deleted file mode 100644
index eca0a1b7f4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt
+++ /dev/null
@@ -1,17 +0,0 @@
-
-This directory contains an example of a couarse-grained (vaguely protein-like)
-heteropolymer consisting of 14 residues, each of which has 2 atoms
-(one backbone atom, one residue atom.)
-
-There are two types of residues, H and P.
-The R-atom for the H residue are attracted to eachother.
-All other atoms are repulsive.
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh
deleted file mode 100755
index 8bf8e27648..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt
deleted file mode 100644
index 518df2c20a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt
+++ /dev/null
@@ -1,86 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05}
-    pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh
deleted file mode 100755
index bcc5947b1f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh
+++ /dev/null
@@ -1,6 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data.
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt
deleted file mode 100644
index 3d9fdab320..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt
+++ /dev/null
@@ -1,19 +0,0 @@
-#   In this example, we construct a large molecule ("Polymer")
-#   from multiple smaller molecular subunits ("Monomer").
-#   The "Monomer" molecule contains two atoms (type "CA", and "R")
-#
-#             "Monomer"
-#
-#                @R
-#                 |
-#                @CA
-#
-#   Eventually, we will connect multiple "Monomer" molecular subunits
-#   together to form a polymer, as shown below:
-#
-#                     @R          @R
-#                     |           |
-#                   _@CA_       _@CA_
-#       ...  -.@CA-'     `-@CA-'     `  ...
-#               |          |
-#               @R         @R
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt
deleted file mode 100644
index 8dfdf98a41..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt
+++ /dev/null
@@ -1,110 +0,0 @@
-
-# Define a "ForceField" object.
-# A force field in moltemplate is any object containing mostly pair_coeff,
-# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
-# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
-# information.  Later on when we define molecule objects, we can access all
-# of the atom types and force field parameters here using "inherits ForceField".
-# (See "monomer.lt" for example.)
-
-
-ForceField {
-
-
-  # LAMMPS supports a large number of "styles" (ie. equations for calculating 
-  # forces between particles).  At some point, we must eventually select the
-  # formulas we want to use.  This can be done anywhere, but we might as
-  # well specify that now.  Later on we will specify the parameters
-  # which go into these equations.
-
-  write_once("In Init") {
-    # -- Styles used in "ForceField" --
-    # -- (Changing these styles will change the formulas above) --
-    units           real
-    atom_style      full
-    bond_style      harmonic
-    angle_style     harmonic
-    dihedral_style  charmm
-    pair_style      lj/cut 11.0
-  }
-
-
-  # There are 2 atom types: "CA" and "R"
-  write_once("Data Masses") {
-    @atom:CA    13.0
-    @atom:R     50.0
-  }
-
-  # ---- 2-body (non-bonded) interactions: ----
-  #   U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6)
-  #   (for details see http://lammps.sandia.gov/doc/pair_lj.html)
-  #        atom-type   atom-type   epsilon sigma
-
-  write_once("In Settings") {
-    # Pairwise (non-bonded) interactions:
-    #           atomType1 atomType2   epsilon sigma
-    pair_coeff   @atom:CA @atom:CA       0.10 2.0
-    pair_coeff   @atom:R  @atom:R        0.50 3.6
-    # (Interactions between different atoms are determined by mixing rules.)
-  }
-
-  # ---- 2-body (bonded) interactions: ----
-  #
-  #   Ubond(r) = k*(r-r0)^2
-  #   (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
-  #
-  write_once("In Settings") {
-    #             bond-type        k     r0
-    bond_coeff  @bond:Sidechain   15.0   3.4
-    bond_coeff  @bond:Backbone    15.0   3.7
-  }
-
-  # ---- 3-body angle (hinge) interactions: ----
-
-  # Rules for determining 3-body (angle) interactions by atom & bond type:
-  # angle-type     atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:Backbone  @atom:CA  @atom:CA  @atom:CA   @bond:*   @bond:*
-    @angle:Sidechain @atom:CA  @atom:CA  @atom:R    @bond:*   @bond:*
-  }
-
-  # Force-field parameters for 3-body (angle) interactions:
-  #
-  #   Uangle(theta) = k*(theta-theta0)^2
-  #   (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
-  #
-  write_once("In Settings") {
-    #             angle-type       k    theta0
-    angle_coeff @angle:Backbone   30.00  114
-    angle_coeff @angle:Sidechain  30.00  132
-  }
-
-  # ---- 4-body dihedral interactions ----
-
-  # 4-body interactions in this example are listed by atomType
-  # Rules for determining 4-body (dihedral) interactions by atom & bond type:
-  write_once("Data Dihedrals By Type") {
-    # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3
-    @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA  @bond:* @bond:* @bond:*
-    @dihedral:RCCR @atom:R  @atom:CA @atom:CA @atom:R   @bond:* @bond:* @bond:*
-  }
-
-  # The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #     (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html)
-  #
-  # The corresponding command is 
-  # dihedral_coeff dihedralType       K  n   d  w(ignored)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:CCCC   -0.5 1 -180 0.0
-    dihedral_coeff @dihedral:RCCR   -1.5 1 -180 0.0
-  }
-
-} # "ForceField"
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt
deleted file mode 100644
index 286eb12ff4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "forcefield.lt"   # contains force-field parameters
-
-Monomer inherits ForceField {
-
-  write("Data Atoms") {
-    # atomId molId   atomType   charge   x      y        z      
-    $atom:ca $mol:... @atom:CA   0.0   0.000  1.0000   0.0000000
-    $atom:r  $mol:... @atom:R    0.0   0.000  4.4000   0.0000000
-  }
-  write("Data Bonds") {
-    # bond-id   bond-type        atom-id1  atom-id2
-    $bond:cr    @bond:Sidechain  $atom:ca  $atom:r
-  }
-}
-
-
-
-# NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part
-#       of a larger molecule, and to use the larger parent object's 
-#       molecule id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt
deleted file mode 100644
index 5ca8eb03e9..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,27 +0,0 @@
-import "monomer.lt"   # <-- defines "Monomer" and "ForceField"
-
-Polymer inherits ForceField {
-
-  # The next line is optional
-  create_var {$mol}  # force all monomers to share the same molecule-ID
-
-  # Now create some monomers
-
-  mon1 = new Monomer
-  mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0)
-  mon3 = new Monomer.move(6.4,0,0)
-  mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0)
-  mon5 = new Monomer.move(12.8,0,0)
-  mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0)
-  mon7 = new Monomer.move(19.2,0,0)
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:backbone1  @bond:Backbone  $atom:mon1/ca  $atom:mon2/ca
-    $bond:backbone2  @bond:Backbone  $atom:mon2/ca  $atom:mon3/ca
-    $bond:backbone3  @bond:Backbone  $atom:mon3/ca  $atom:mon4/ca
-    $bond:backbone4  @bond:Backbone  $atom:mon4/ca  $atom:mon5/ca
-    $bond:backbone5  @bond:Backbone  $atom:mon5/ca  $atom:mon6/ca
-    $bond:backbone6  @bond:Backbone  $atom:mon6/ca  $atom:mon7/ca
-  }
-}
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt
deleted file mode 100644
index 480f8c0216..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-import "polymer.lt"
-
-
-# Specify the periodic boundary conditions:
-write_once("Data Boundary") {
-  0 90.0 xlo xhi
-  0 90.0 ylo yhi
-  0 90.0 zlo zhi
-}
-
-# Create 27 polymers in a rectangular grid
-
-polymers = new Polymer [3].move(0, 0, 30.0)
-                       [3].move(0, 30.0, 0)
-                       [3].move(30.0, 0, 0)
-
-
-
-# ------------ Optional: ------------
-# Now (for fun) shift some of the polymers 
-# in the x direction by a distance of 20.0
-# Suppose we want to move the middle slice
-# (which has constant Z).  We do that this way:
-# polymers[1][*][*].move(20,0,0)
-# more examples:
-# polymers[*][1][*].move(0,0,20)
-# polymers[*][*][1].move(0,20,0)
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt
deleted file mode 100644
index e9fdbf41fd..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt
+++ /dev/null
@@ -1,32 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        2.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 300.0 300.0 5000.0 48279
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-
-run		40000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt
deleted file mode 100644
index 01f2353d2f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt
+++ /dev/null
@@ -1,14 +0,0 @@
-
-This example demonstrates how to build a simple system
-containing mobile and immobile atoms using moltemplate.
-An immobile tube is constructed of Lennard Jones particles (see "system.lt")
-interacting with a fluid composed of (similar sized) Lennard Jones particles.
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh
deleted file mode 100755
index cb2307f525..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-# (But for a system of this small size, it should not be necessary.)
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt
deleted file mode 100644
index 3bb7f5ff47..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 -0.5 -0.5}
-    pbc box -shiftcenterrel {0.0 -0.5 -0.5}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt
deleted file mode 100644
index ebf5eeaf0d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-# The two files "wall_particle.lt" and "solvent_particle.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have the same size (the have the same LJ sigma parameter).
-
-SolventParticle {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:s $mol:. @atom:s  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:s 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:s @atom:s  0.60  3.0   7.5    #<--attractive
-    group groupS type @atom:s  #(Atoms of this type belong to the "S" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt
deleted file mode 100644
index c68d8a650e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt
+++ /dev/null
@@ -1,53 +0,0 @@
-import "wall_particle.lt"
-
-# Create an immobile "wall" out of "WallParticle"s
-# arranged in the shape of a tube with radius 9.6
-
-tube = new WallParticle.move(0,9.6,0) [20].rot(18,3.0,0,0)
-                                      [20].move(3.0,0,0)
-
-
-# Add some "SolventParticle"s to the center of the tube:
-
-import "solvent_particle.lt"
-solvent = new SolventParticle [20].move(3.0,0,0)
-                               [3].move(0,3.0,0)
-                               [3].move(0,0,3.0)
-
-# These "solvent" particles currently occupy a rectangular region from
-# 0 to 6.0 in the y and z directions.  Center them all using .move():
-
-solvent[*][*][*].move(0,-3.0,-3.0)
-
-
-# Define the periodic boundary conditions for our system
-
-write_once("Data Boundary") {
-   0.0 60.0 xlo xhi
-  -20.0 20.0 ylo yhi
-  -20.0 20.0 zlo zhi
-}
-
-
-
-
-# LAMMPS supports a large number of force-field styles. We must select
-# which ones we need. This information belongs in the "In Init" section (and
-# (you can specify it anywhere in your LT files, multiple times if you like).
-# If different molecules use different force-field styles, you can use hybrid
-# styles.  (In this example the molecules share the same pair_style.)
-
-write_once("In Init") {
-  units           real
-  atom_style      full
-  pair_style      lj/cut 9.0
-  # If you have charged molecules immersed in a salty implicit
-  # solvent, you might try something like this this instead:
-  #    pair_style      lj/cut/coul/debye 0.1 9.0
-  pair_modify     mix arithmetic
-  dielectric      80.0
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt
deleted file mode 100644
index 434a318655..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-# The two files "wall_particle.lt" and "solvent_particle.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have the same size (the have the same LJ sigma parameter).
-
-WallParticle {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:w $mol:. @atom:w  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:w 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:w @atom:w  0.05  3.0   7.5    #<--repulsive (approximately)
-    group groupW type @atom:w  #(Atoms of this type belong to the "W" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt
deleted file mode 100644
index 16fdffb05a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt
+++ /dev/null
@@ -1,53 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details)
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: The "groupW" group was defined in the file "system.in.settings")
-neigh_modify exclude group groupW groupW
-
-# -- Run Section --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms. (Note: This is not optional under NPT conditions.)
-neigh_modify exclude group groupW groupW
-
-# Only the groupW atoms are immobile.
-group mobile subtract all groupW
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-
-# Integrate the equations of motion:
-fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
-fix_modify fMoveStuff temp tempMobile
-
-
-run		100000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt
deleted file mode 100644
index 8c6ca7947f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt
+++ /dev/null
@@ -1,19 +0,0 @@
-This is an example of how to build a polymer out of randomly-chosen monomers.
-In this case, monomers will be chosen at random from two types
-(denoted "2bead" and "3bead", although you can have as many types as you like).
-You can also constrain the end-caps to be a particular type (eg "3bead").
-
-The properties of the bonds connecting monomers (ie length, rigidity) will
-be automatically determined, depending on the type of monomers at that location
-in the polymer. The same is true for the 3-body angle, and 4-body dihedral
-interactions.
-
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh
deleted file mode 100755
index 9343d763f7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh
+++ /dev/null
@@ -1,14 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt
deleted file mode 100644
index 6bdb4697b7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt
+++ /dev/null
@@ -1,107 +0,0 @@
-# The "ForceField" object contains a list of atom types, masses, force-field 
-# parameters, and rules for generating 3-body & 4-body bonded interactions.
-# Molecules which use "inherit ForceField" share these rules, and consequently
-# can usually be written in a much more concise way.
-
-
-ForceField {
-
-  # LAMMPS supports a large number of force-field styles. We must select
-  # which ones we need. This information belongs in the "In Init" section (and
-  # (you can specify it anywhere in your LT files, multiple times if you like).
-  # If different molecules use different force-field styles, you can use hybrid
-  # styles.  (In this example the molecules share the same pair_style.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      harmonic
-    angle_style     harmonic
-    dihedral_style  opls
-    pair_style      lj/cut 9.0
-    # If you have charged molecules immersed in a salty implicit
-    # solvent, you might try something like this this instead:
-    #    pair_style      lj/cut/coul/debye 0.1 9.0
-    pair_modify     mix arithmetic
-    dielectric      80.0
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-  # atom-type   mass
-
-  write_once("Data Masses") {
-    @atom:CA2    12.0
-    @atom:R2     17.0
-    @atom:CA3    12.0
-    @atom:R3     17.0
-  }
-
-
-  # Connect different monomers together with bonds whose type
-  # (length, rigidity, etc) depend on the type of atom at either end.
-
-  write_once("Data Bonds By Type") {
-    @bond:sidechain    @atom:CA*  @atom:R*
-    @bond:two_two      @atom:CA2 @atom:CA2
-    @bond:two_three    @atom:CA2 @atom:CA3
-    @bond:three_three  @atom:CA3 @atom:CA3
-  }
-  # Note: The next line is redundant and unnecessary:
-  #  @bond:two_three   @atom:CA3 @atom:CA2
-
-
-
-  # You can also generate angles and dihedrals and impropers in a similar way:
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:CA* @atom:CA* @atom:CA*  @bond:*   @bond:*
-    @angle:sidechain @atom:CA* @atom:CA* @atom:R*   @bond:*   @bond:*
-    @angle:RCR       @atom:R*  @atom:CA* @atom:R*   @bond:*   @bond:*
-  }
-  # Note: The next line is redundant and unnecessary:
-  # @angle:sidechain @atom:R*  @atom:CA* @atom:CA*  @bond:*   @bond:*
-
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
-  write_once("Data Dihedrals By Type") {
-   @dihedral:backbone      @atom:CA* @atom:CA* @atom:CA* @atom:CA*  * * *
-   @dihedral:two_two       @atom:R2  @atom:CA* @atom:CA* @atom:R2   * * *
-   @dihedral:two_three     @atom:R2  @atom:CA* @atom:CA* @atom:R3   * * *
-   @dihedral:three_three   @atom:R3  @atom:CA* @atom:CA* @atom:R3   * * *
-  }
-  # Note: The next line is redundant and unnecessary:
-  # @dihedral:two_three    @atom:R3  @atom:CA* @atom:CA* @atom:R2   * * *
-
-  # Force field parameters:
-  write_once("In Settings") {
-    #          atom-type  atom-type   epsilon sigma
-    pair_coeff  @atom:CA2  @atom:CA2   0.05   3.0
-    pair_coeff  @atom:R2   @atom:R2    0.60   4.0
-    pair_coeff  @atom:CA3  @atom:CA3   0.10   2.0
-    pair_coeff  @atom:R3   @atom:R3    0.50   3.0
-
-    #            bond-type          k     r0
-    bond_coeff  @bond:sidechain    20.0   3.4
-    bond_coeff  @bond:two_two      20.0   3.7
-    bond_coeff  @bond:two_three    20.0   3.5
-    bond_coeff  @bond:three_three  20.0   3.3
-
-    #                angle-type          k    theta0
-    angle_coeff     @angle:backbone    40.00  120
-    angle_coeff     @angle:sidechain   40.00  120
-    angle_coeff     @angle:RCR         40.00  120
-
-    #                dihedral-type         K1   K2   K3   K4
-    dihedral_coeff  @dihedral:backbone    0.3   0.0  0.0  0.0
-    dihedral_coeff  @dihedral:two_two     0.08  0.0  0.0  0.0
-    dihedral_coeff  @dihedral:two_three   0.08  0.0 -0.05  0.0
-    dihedral_coeff  @dihedral:three_three 0.08  0.0  0.0  0.05
-  }
-
-} # ForceField
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt
deleted file mode 100644
index a6b685cc96..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt
+++ /dev/null
@@ -1,62 +0,0 @@
-import "forcefield.lt"  #<-- "forcefield.lt" contains atom type definitions,
-                        #    force-field parameters, and rules for generating
-                        #    3-body and 4-body angle, dihedral, and improper
-                        #    interactions for molecules (polymers) made using
-                        #    "2bead" and "3bead" objects as building blocks.
-
-
-
-  # ----------------------------------------------------------------------
-  # --   General comment:                                               --
-  # -- The write() and write_once() commands create and append text to  --
-  # -- files (replacing variables beginning with @ or $ with counters.) --
-  # -- File names beginning with "In " or "Data " are special.          --
-  # -- They will be pasted into the LAMMPS input script and             --
-  # -- data files which are generated by moltemplate.  The syntax       --
-  # -- of these files is exactly the same as the syntax from the        --
-  # -- corresponding sections of a LAMMPS input script or data file.    --
-  # ----------------------------------------------------------------------
-
-
-
-
-
-
-3bead inherits ForceField {
-
-    # atom-id  mol-id   atom-type    charge    x      y       z
-
-  write("Data Atoms") {
-    $atom:CA  $mol:...  @atom:CA3    0.0   0.000  1.000   0.000
-    $atom:R1  $mol:...  @atom:R3     0.0   0.000  2.700   2.950
-    $atom:R2  $mol:...  @atom:R3     0.0   0.000  2.700  -2.950
-  }
-
-  # bond-id    atom-id1  atom-id2
-  write("Data Bond List") {
-    $bond:CR1  $atom:CA  $atom:R1
-    $bond:CR2  $atom:CA  $atom:R2
-  }
-
-} # 3bead
-
-
-
-
-2bead inherits ForceField {
-
-  # atom-id  mol-id   atom-type    charge  x      y       z
-
-  write("Data Atoms") {
-    $atom:CA  $mol:...  @atom:CA2   0.0   0.000  1.000  0.0000
-    $atom:R   $mol:...  @atom:R2    0.0   0.000  4.400  0.0000
-  }
-
-  # bond-id    atom-id1  atom-id2
-  write("Data Bond List") {
-    $bond:CR   $atom:CA  $atom:R
-  }
-
-} # 2bead
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt
deleted file mode 100644
index 4502934eb2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,163 +0,0 @@
-import "forcefield.lt" # <-- Defines force-field parameters, and rules.
-import "monomers.lt"   # <-- Defines the "2bead", "3bead" objects we will use 
-                       #     as building-blocks to build the polymer.
-
-
-
-
-RandomHeteropolymer inherits ForceField {
-
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-                     #          If you want to share molecule-IDs, do this first
-                     #          (This matches with "$mol:..." in "monomers.lt")
-
-
-
-  monomers[0]  = new 3bead    # Let the first monomer be of type "3bead"
-
-  # Now, fill the middle of the chain with random monomers (2bead, 3bead):
-
-  monomers[1-48] = new random([2bead,3bead],  
-                              [30,            # <-- 30 "2bead" molecules and 
-                               18],           # <-- 18 "3bead" molecules
-                              12345)          # <-- optional random seed
-
-                  # and place them on the X-axis (separated by 2.95 Angstroms)
-                             [48].rot(180,1,0,0).move(2.95, 0, 0)
-
-  # Note: The two numbers (30 and 18) must sum up to the number of 
-  #       monomers we created ("[48]").
-
-  monomers[49] = new 3bead    # Let the last monomer be of type "3bead"
-
-
-  # Afterwards, there should be 20 "3bead" monomers and 30 "2bead" monomers
-
-
-
-
-  # Now, physically move the monomers to make sure the monomers on the end of
-  # the chain (monomers[0] & monomers[49]) don't overlap with monomers[1-48]
-
-  monomers[0].rot(180,1,0,0)    #leave monomer[0] where it is, but rotate it
-  monomers[1-48].move(2.95,0,0) #move the remaining monomers to make room for it
-  monomers[49].move(144.55,0,0) #move the last monomer (note:144.55=2.95*50))
-
-
-
-
-  # Now, link the monomers together using "Data Bond List"
-  # (Using "Data Bond List" instead of "Data Bonds", allows you to omit the
-  #  bond type.  This tells moltemplate to look up the appropriate
-  #  bond type according to the type of atom at either end of the bond, which
-  #  depends on what type of monomer is on either side: "2bead" or "3bead".
-  #  This all happens automatically.  The user can control how this is done
-  #  by editing the file "forcefield.lt".)
-
-
-  write("Data Bond List") {
-    $bond:bb1  $atom:monomers[0]/CA $atom:monomers[1]/CA
-    $bond:bb2  $atom:monomers[1]/CA $atom:monomers[2]/CA
-    $bond:bb3  $atom:monomers[2]/CA $atom:monomers[3]/CA
-    $bond:bb4  $atom:monomers[3]/CA $atom:monomers[4]/CA
-    $bond:bb5  $atom:monomers[4]/CA $atom:monomers[5]/CA
-    $bond:bb6  $atom:monomers[5]/CA $atom:monomers[6]/CA
-    $bond:bb7  $atom:monomers[6]/CA $atom:monomers[7]/CA
-    $bond:bb8  $atom:monomers[7]/CA $atom:monomers[8]/CA
-    $bond:bb9  $atom:monomers[8]/CA $atom:monomers[9]/CA
-    $bond:bb10  $atom:monomers[9]/CA $atom:monomers[10]/CA
-    $bond:bb11  $atom:monomers[10]/CA $atom:monomers[11]/CA
-    $bond:bb12  $atom:monomers[11]/CA $atom:monomers[12]/CA
-    $bond:bb13  $atom:monomers[12]/CA $atom:monomers[13]/CA
-    $bond:bb14  $atom:monomers[13]/CA $atom:monomers[14]/CA
-    $bond:bb15  $atom:monomers[14]/CA $atom:monomers[15]/CA
-    $bond:bb16  $atom:monomers[15]/CA $atom:monomers[16]/CA
-    $bond:bb17  $atom:monomers[16]/CA $atom:monomers[17]/CA
-    $bond:bb18  $atom:monomers[17]/CA $atom:monomers[18]/CA
-    $bond:bb19  $atom:monomers[18]/CA $atom:monomers[19]/CA
-    $bond:bb20  $atom:monomers[19]/CA $atom:monomers[20]/CA
-    $bond:bb21  $atom:monomers[20]/CA $atom:monomers[21]/CA
-    $bond:bb22  $atom:monomers[21]/CA $atom:monomers[22]/CA
-    $bond:bb23  $atom:monomers[22]/CA $atom:monomers[23]/CA
-    $bond:bb24  $atom:monomers[23]/CA $atom:monomers[24]/CA
-    $bond:bb25  $atom:monomers[24]/CA $atom:monomers[25]/CA
-    $bond:bb26  $atom:monomers[25]/CA $atom:monomers[26]/CA
-    $bond:bb27  $atom:monomers[26]/CA $atom:monomers[27]/CA
-    $bond:bb28  $atom:monomers[27]/CA $atom:monomers[28]/CA
-    $bond:bb29  $atom:monomers[28]/CA $atom:monomers[29]/CA
-    $bond:bb30  $atom:monomers[29]/CA $atom:monomers[30]/CA
-    $bond:bb31  $atom:monomers[30]/CA $atom:monomers[31]/CA
-    $bond:bb32  $atom:monomers[31]/CA $atom:monomers[32]/CA
-    $bond:bb33  $atom:monomers[32]/CA $atom:monomers[33]/CA
-    $bond:bb34  $atom:monomers[33]/CA $atom:monomers[34]/CA
-    $bond:bb35  $atom:monomers[34]/CA $atom:monomers[35]/CA
-    $bond:bb36  $atom:monomers[35]/CA $atom:monomers[36]/CA
-    $bond:bb37  $atom:monomers[36]/CA $atom:monomers[37]/CA
-    $bond:bb38  $atom:monomers[37]/CA $atom:monomers[38]/CA
-    $bond:bb39  $atom:monomers[38]/CA $atom:monomers[39]/CA
-    $bond:bb40  $atom:monomers[39]/CA $atom:monomers[40]/CA
-    $bond:bb41  $atom:monomers[40]/CA $atom:monomers[41]/CA
-    $bond:bb42  $atom:monomers[41]/CA $atom:monomers[42]/CA
-    $bond:bb43  $atom:monomers[42]/CA $atom:monomers[43]/CA
-    $bond:bb44  $atom:monomers[43]/CA $atom:monomers[44]/CA
-    $bond:bb45  $atom:monomers[44]/CA $atom:monomers[45]/CA
-    $bond:bb46  $atom:monomers[45]/CA $atom:monomers[46]/CA
-    $bond:bb47  $atom:monomers[46]/CA $atom:monomers[47]/CA
-    $bond:bb48  $atom:monomers[47]/CA $atom:monomers[48]/CA
-    $bond:bb49  $atom:monomers[48]/CA $atom:monomers[49]/CA
-  }
-
-} # RandomHeteropolymer
-
-
-
-
-# COMMENTS:
-#
-#
-# 1)
-# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "monomers.lt"
-#
-#
-#
-#
-# 2)
-# These lines in the "Data Bond List" section can be quickly generated in python
-# N = 50
-# for i in range(0,N-1):
-#     print('    $bond:bb'+str(i+1)+'  $atom:monomers['
-#           +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA')
-#
-#
-#
-# 3)
-# The "[1-50]" in "monomers[1-50] = new random([2bead,3bead], ..."
-# causes moltemplate to create a list of molecules with names beginning with
-# "monomers[1]", for example:
-#  "monomers[1], "monomers[2]", "monomers[3], ..., "monomers[50]"
-# (This causes the indexing to begin at [1] instead of [0].)
-#
-#
-#
-# 4)
-# ALTERNATE METHOD: You can also generate a random array this way:
-#
-# monomers[1-48] = new random([2bead,3bead], 
-#                             [0.625, 0.375], # <-- probabilities
-#                             12345)      # <-- optional random seed
-#                     [48].rot(180,1,0,0).move(2.95, 0, 0)
-#
-# The command above also works, but it chooses each molecule (monomer) randomly
-# (independently of the others).  Consequently, this does not gaurantee that 
-# exactly 62.5% and 37.5% of the monomers will be of type 2bead and 3bead.
-#
-#
-#
-# 5) RandomHeteropolymer uses "2bead" and "3bead" objects as building-blocks,
-# and these objects inherit the properties from the "ForceField" object 
-# (atom types, bond types, etc, defined in "forcefield.lt" in this example).
-# So I declared that "RandomHeteropolymer inherits ForceField {" so that 
-# you can easily access those atom types, bond types, etc as well.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt
deleted file mode 100644
index 565edc3f00..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-
-write_once("Data Boundary") {
-  0.0 150.0  xlo xhi
-  0.0 150.0  ylo yhi
-  0.0 150.0  zlo zhi
-}
-
-
-import "polymer.lt"
-
-polymer = new RandomHeteropolymer
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt
deleted file mode 100644
index 645dac3446..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt
+++ /dev/null
@@ -1,29 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-timestep        2.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Temperature = 500 degrees
-
-run		500000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt
deleted file mode 100644
index ed9de408f2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt
+++ /dev/null
@@ -1,23 +0,0 @@
-
-This example contains a (crude and somewhat simple) example of
-the translocation of a (rather short) polymer through a hole in a wall,
-surrounded by an explicit LJ solvent.
-
-(I used a short polymer because a longer polymer would require a larger box.
- But this example looked more impressive visually when I used a smaller box.)
-----
-Note: You must compile LAMMPS with the optional "RIGID" package installed. To
-      do this, go to the "src" directory of your lammps installation and type:
-      make yes-RIGID
-      make clean-all
-      make NAME_OF_TARGET   #<--("make ubuntu", "make g++", "make linux".)
-----
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh
deleted file mode 100755
index f402d7b7c4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-#or
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure
-                         # (Note: Constant pressure conditions have not been
-                         #  well tested.  The "run.in.npt" script may fail.)
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt
deleted file mode 100644
index 88c1f6e322..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-  # ----------------------------------------------------------------------
-  # --   General comment:                                               --
-  # -- The write() and write_once() commands create and append text to  --
-  # -- files (replacing variables beginning with @ or $ with counters.) --
-  # -- File names beginning with "In " or "Data " are special.          --
-  # -- They will be pasted into the LAMMPS input script and             --
-  # -- data files which are generated by moltemplate.  The syntax       --
-  # -- of these files is exactly the same as the syntax from the        --
-  # -- corresponding sections of a LAMMPS input script or data file.    --
-  # ----------------------------------------------------------------------
-
-
-import "polymer_forcefield.lt"   # contains force-field parameters
-
-
-Monomer inherits ForceField {
-
-  # atom-id  mol-id   atom-type  charge  x      y        z
-
-  write("Data Atoms") {
-    $atom:CA $mol:... @atom:CA    0.0   0.000  0.4000  0.00000
-    $atom:R1 $mol:... @atom:R     0.0   0.000  1.000   1.000
-    $atom:R2 $mol:... @atom:R     0.0   0.000  1.000  -1.000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own
-
-  # bond-id   bond-type        atom-id1  atom-id2
-
-  write("Data Bonds") {
-    $bond:CR1  @bond:sidechain  $atom:CA  $atom:R1
-    $bond:CR2  @bond:sidechain  $atom:CA  $atom:R2
-  }
-  # atom-type  mass
-
-} # Monomer
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt
deleted file mode 100644
index 5eae2abe29..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "monomer.lt"  # <-- defines "Monomer" and "ForceField"
-
-Polymer inherits ForceField {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-                    #(The "Data Atoms" in Monomer must use "$mol:..." notation.)
-
-  # Make a chain of monomers
-  monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
-
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
-    $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
-    $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
-    $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
-    $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
-    $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
-    $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
-    $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
-    $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
-    $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
-    $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
-  }
-
-} # Polymer
-
-
-
-# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "forcefield.lt"
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt
deleted file mode 100644
index ef7efe24e4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt
+++ /dev/null
@@ -1,120 +0,0 @@
-# Define a "ForceField" object.
-# A force field in moltemplate is any object containing mostly pair_coeff,
-# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
-# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
-# information.  Later on when we define molecule objects, we can access all
-# of the atom types and force field parameters here using "inherits ForceField".
-# (See "monomer.lt" for example.)
-
-
-ForceField {
-
-  # LAMMPS supports a large number of "styles" (ie. equations for calculating 
-  # forces between particles).  At some point, we must eventually select the
-  # formulas we want to use.  This can be done anywhere, but we might as
-  # well specify that now.  Later on we will specify the parameters
-  # which go into these equations.
-
-  write_once("In Init") {
-    # -- Styles used in "ForceField" --
-    # -- (Changing these styles will change the formulas above) --
-    units           real
-    atom_style      full
-    bond_style      harmonic
-    angle_style     harmonic
-    dihedral_style  opls
-    pair_style      lj/cut 11.0
-  }
-
-
-  # There are 2 atom types: "CA" and "R"
-
-  write_once("Data Masses") {
-    @atom:CA    13.0
-    @atom:R     50.0
-  }
-
-  # ---- 2-body (non-bonded) interactions: ----
-  #   U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6)
-  #   (for details see http://lammps.sandia.gov/doc/pair_lj.html)
-  #        atom-type   atom-type   epsilon sigma
-
-  write_once("In Settings") {
-    pair_coeff  @atom:CA  @atom:CA      0.05   2.0
-    pair_coeff  @atom:R   @atom:R       0.50   2.0
-    # (Interactions between different atoms are determined by mixing rules.)
-  }
-
-  # ---- 2-body (bonded) interactions: ----
-  #
-  #   Ubond(r) = k*(r-r0)^2
-  #   (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
-  #
-  write_once("In Settings") {
-    #           bond-type          k     r0
-    bond_coeff  @bond:sidechain   30.0   1.2
-    bond_coeff  @bond:bb          30.0   2.0    # "bb" shorthand for "backbone"
-  }
-
-  # For a compound molecule consisting of smaller building blocks (such as a
-  # polymer built from monomers), it is tedious to explicitly list all of the
-  # angles, dihedrals in the entire molecule.  Instead, you can define rules
-  # for automatically generating all the angular interactions between bonded 
-  # atoms according to their connectivity and the atom/bond type.
-  # Later, when you connect multiple monomers together to form a polymer, 
-  # appropriate bond-angle forces will be applied to these atoms automatically
-  # (as well as dihedral and improper forces, if defined).
-
-  # ---- 3-body angle (hinge) interactions ----
-  #  Rules for determining 3-body interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:CA @atom:CA @atom:CA   @bond:*   @bond:*
-    @angle:sidechain @atom:CA @atom:CA @atom:R    @bond:*   @bond:*
-    @angle:RCR       @atom:R  @atom:CA @atom:R    @bond:*   @bond:*
-  }
-
-  # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
-  #  The other angular interactions are between atoms in neighboring monomers.)
-
-  # Force-field parameters for 3-body (angle) interactions:
-  #
-  #   Uangle(theta) = k*(theta-theta0)^2
-  #   (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
-  #
-  write_once("In Settings") {
-    #            angle-type         k    theta0
-    angle_coeff  @angle:backbone   50.00  160
-    angle_coeff  @angle:sidechain  50.00  120
-    angle_coeff  @angle:RCR        50.00  120
-  }
-
-  # ---- 4-body dihedral interactions ----
-
-  # Rules for determining 4-body (dihedral) interactions by atom & bond type:
-  #   dihedralType  atmType1 atmType2 atmType3 atmType4  bondType1 bType2 bType3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
-  }
-  # (A more realistic force field would have more dihedral and angle types)
-
-
-  # The forumula used for dihedral interactions is:
-  #
-  # Udihedral(phi) = (K1/2)*(1+cos(phi))  +  (K2/2)*(1+cos(2*phi)) +
-  #             ...  (K3/2)*(1+cos(3*phi)) + (K4/2)*(1+cos(4*phi))
-  #     (for details, see http://lammps.sandia.gov/doc/dihedral_opls.html)
-  #
-  # The corresponding command is 
-
-  write_once("In Settings") {
-    #                 dihedral-type      K1       K2       K3      K4
-    dihedral_coeff  @dihedral:backbn  1.411036 -0.271016 3.145034 0.0
-  }
-
-} # "ForceField"
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt
deleted file mode 100644
index 1073a58a14..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-###################### SOLVENT #########################
-
-import "solvent_single.lt"
-
-# Fill the simulation box with a solvent.
-# In this example, the solvent is made of many 
-# copies of "MoleculeA" (which has only one atom).
-
-solvent = new MoleculeA [12].move(3.0,0,0)
-                        [12].move(0,3.0,0)
-                        [12].move(0,0,3.0)
-
-# To start with a reasonable conformation, it's a good idea to delete the 
-# solvent where the walls or the polymer is going to be. Here we do it manually:
-
-delete solvent[*][*][2]          # <-- 1st wall will go here
-delete solvent[*][*][8]          # <-- 2nd wall will go here
-delete solvent[6-7][0-8][5-6]    # <-- polymer will go here
-
-# Alternate notation:
-#  [a:b] notation also works, however the "b" is a strict upper bound...
-#  ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]"
-#  [a*b] notation also works, and is equivalent to [a-b]
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt
deleted file mode 100644
index 8057e3c6fc..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt
+++ /dev/null
@@ -1,22 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-
-MoleculeA {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:a $mol:. @atom:a  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:a 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:a @atom:a  0.60  3.0   7.5    #<--attractive
-    group groupA type @atom:a  #(Atoms of this type belong to the "A" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt
deleted file mode 100644
index 0ed2727108..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-
-# LAMMPS supports a large number of force-field styles. We must select
-# which ones we need. This information belongs in the "In Init" section (and
-# (you can specify it anywhere in your LT files, multiple times if you like).
-# If different molecules use different force-field styles, you can use hybrid
-# styles.  (In this example the molecules share the same pair_style.)
-
-write_once("In Init") {
-  units           real
-  atom_style      full
-  bond_style      harmonic
-  angle_style     harmonic
-  dihedral_style  opls
-  pair_style      lj/cut 9.0
-  # If you have charged molecules immersed in a salty implicit
-  # solvent, you might try something like this this instead:
-  #    pair_style      lj/cut/coul/debye 0.1 9.0
-  pair_modify     mix arithmetic
-  dielectric      80.0
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-
-write_once("Data Boundary") {
-  0.0 36.0 xlo xhi
-  0.0 36.0 ylo yhi
-  -18.0 18.0 zlo zhi
-}
-
-
-import "solvent.lt"
-
-import "walls.lt"
-
-import "polymer.lt"
-
-polymer = new Polymer
-polymer.rot(-90.0, 0,0,1)    # rotate it -90 degrees around the Y axis
-polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
-
-
-
-####################### Notes: #########################
-#
-# In this example we deleted solvent and wall molecule objects.
-# You can also delete a monomer inside the polymer.  To do that use:
-#   delete polymer/monomers[6]
-# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
-# from existing molecules.  For example to delete an atom in the middle 
-# of the polymer try this.  (Bonds and other interactions will also be removed.)
-#   delete polymer/monomers[6]/CA
-# To delete a bond, try this
-#   delete polymer/bb6
-# Note: This will not delete the angular interactions if they were explicitly
-#       defined (ie, using "Data Angles" instead of "Data Angles By Type").
-#       Delete explicit angle, dihedral, and improper interactions manually.
-# Note: In both cases the two molecule fragments will keep the same mol counter.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt
deleted file mode 100644
index 79275a06b4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-MoleculeB {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:b $mol:. @atom:b  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:b 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:b @atom:b  0.05  3.0   7.5    #<--repulsive (approximately)
-    group groupB type @atom:b  #(Atoms of this type belong to the "B" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt
deleted file mode 100644
index dcccac941e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-####################### WALLS ##########################
-
-import "wall_single.lt"
-
-# Create a wall at position z=6.0    (6.0 = 2*3.0)
-
-wall1 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall1[*][*].move(0,0,6.0)
-
-# Create a second wall at position z=24.0   (24.0 = 8*3.0)
-
-wall2 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall2[*][*].move(0,0,24.0)
-
-# Now delete some of the molecules in "wall2" to create a hole.
-
-delete wall2[6-7][6-9]
-delete wall2[5-8][7-8]
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt
deleted file mode 100644
index 0b58a8e1b0..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt
+++ /dev/null
@@ -1,120 +0,0 @@
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
-# (This simulation may fail.
-#  However the "run.in.nvt" example in this directory should work.)
-#
-#        Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-# The use of fix rigid is controversial.  This method is demonstrated below.
-
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the groupB atoms are immobile.
-group mobile subtract all groupB
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the wall atoms during minimization.
-# Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          200  # time interval for printing out "thermo" data
-
-
-# ------------------------- NPT ---------------------------
-
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff groupB rigid single force * off off off torque * off off off
-
-# Comment:
-# The use of "fix rigid" to immobilize an object is somewhat controversial.
-# Feel free to omit it.
-# (Neither Trung or Steve Plimpton use fix rigid for immobilizing 
-#  molecules, but I noticed that at NPT, it does a better job of maintaining 
-#  the correct volume.  However "fix rigid" has changed since then (2011), 
-#  so this may no longer be true.  Please use this example with caution.)
-
-
-
-# Thermostat+Barostat
-# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
-
-#  ----------------------------------------
-
-# The next two lines recalculate the temperature using
-# only the mobile degrees of freedom (ie. water atom velocities):
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-reset_timestep 0
-
-timestep 0.5
-
-run    100000
-
-timestep 1.0
-
-run    100000
-
-
-write_data  system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
-
-
-
-
-
-
-# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
-#
-# Use of the following is not recommended:
-#
-# fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
-# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
-#
-# In my experience, the system becomes unstable when applying "fix rigid/npt"
-# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
-# (It is probably a bad idea to use two barostats simultaneously.)
-# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt
deleted file mode 100644
index c483d0b9ab..0000000000
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt
+++ /dev/null
@@ -1,53 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details)
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: The "groupB" group was defined in the file "system.insettings")
-neigh_modify exclude group groupB groupB
-
-# -- Run Section --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms. (Note: This is not optional under NPT conditions.)
-neigh_modify exclude group groupB groupB
-
-# Only the groupB atoms are immobile.
-group mobile subtract all groupB
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-
-# Integrate the equations of motion:
-fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
-fix_modify fMoveStuff temp tempMobile
-
-
-run		100000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt
deleted file mode 100644
index 5420d95da3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt
+++ /dev/null
@@ -1,48 +0,0 @@
-This is an implementation of the "two-stage" model used by Maxim Imakaev
-in the Naumova et Al 2013 Science paper on metaphase chromatin.
-(Download the supplemental materials section and scroll down to the section:
- "Two-stage process: linear compaction - axial compression")
-
----- SMALL MODIFICATION ----
-
-Unlike that study, I did not use "softened" Lennard-Jones potentials
-(which allow the chains to pass through each other).
-
---- Why use moltemplate? ---
-
-Honestly, you don't need to use moltemplate to build this polymer.
-It is almost counter-productive to use moltemplate to build this kind of
-polymer because it is so simple.  (The polymer has only 1 bead per atom.
-It just makes it more complicated to introduce all these extra
-files including monomer.lt, condensin.lt and system.lt, especially considering
-that system.lt is a complex file which is generated by a separate script.)
-
-However building the sytem using moltemplate may pay off if you
-replace each point-like monomer with a multi-atom molecule later on.
-(Right now, using moltemplate to build this system is sort of overkill.
- I'll post an example of building more complex models of chromatin eventually.)
-
-Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
----- 10-nm fiber model: ----
-
-For the 10nm model,
-    n=128000,
-    L=200,
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
----- 30-nm fiber model: ----
-
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model,
-    n=128000/4.25~=30117   (however I rounded up to 32768=2^15)
-    L=200/4.25~=47         (however I rounded up to 51)
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-
-To increase the volume by a factor o 4.25, I increase both the diameter of each
-bead (the "sigma" parameter), and the bond-lengths connecting them from
-1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm).
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
deleted file mode 100644
index 38ad9c1c06..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
+++ /dev/null
@@ -1,29 +0,0 @@
----------------
-The average diameter of a mammalian cell nucleus is is 6 micrometers (μm),
-which occupies about 10% of the total cell volume.
-
-(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by
- Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002)
-
-... of that, 25% of it is occupied by the nucleolus
-http://en.wikipedia.org/wiki/Nucleolus
-("citation needed")
----------------
-
-From the supplemental material for the original HiC paper
-(Lieberman-Aiden et al., Science 2009)
-
-Appendix 1.
-   Estimate of the Volume Fraction of Chromatin in Human Cells
-In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell.  Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density.
----- This next section mostly only justifies why they   ----
----- they did not stop the simulation when the globules ----
----- were fully crumpled (ie with uniform density)      ----
-   In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above.
- ----  ----
-
-Appendix 2.
-   Monomer length in base pairs
-Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm.
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh
deleted file mode 100755
index 19674c88bd..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-# Run lammps using the following 3 commands:
-# (assuming "lmp_mpi" is the name of your LAMMPS binary)
-
-lmp_mpi -i run.in.min
-lmp_mpi -i run.in.stage1
-lmp_mpi -i run.in.stage2
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh
deleted file mode 100755
index 3f261528b4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh
+++ /dev/null
@@ -1,58 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # First, rescale and interpolate the positions
-  # where the monomers will be located.  (This step is
-  # not needed if the coords_orig.raw file already has correct coordinates.)
-
-  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
-
-
-  # Run moltemplate
-
-  moltemplate.sh system.lt -a "@bond:stage1 1" \
-                           -a "@bond:stage2 2" \
-                           -a "@atom:Monomer/A 1"
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-  #
-  # We used the "-a" command to set the variable @bond:condensin to "2"
-  # because we will refer to it later in the "run.in" LAMMPS input script.
-  # (Of coarse, LAMMPS knows nothing about moltemplate variables,
-  #  so in that file we refer to it as dihedral type "1")
-
-  mv -f system.in* system.data ../
-
-  # We also need the table of bond forces used during "stage 2".
-  # (Like the system.data and the various input scripts, this file is needed by
-  #  LAMMPS, so we need to copy it to the directory where we will run the sim.)
-  cp -f table_bonds_stage2.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-  # Optional:
-  # Remove the "system.lt" file created by "generate_system_lt.py"
-  #rm -f system.lt
-
-cd ../
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt
deleted file mode 100644
index 31abe1e1ec..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt
+++ /dev/null
@@ -1,131 +0,0 @@
-NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED
-      TO EACH ATOM.  (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.)
-
-HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM.
-IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER.  YOU MUST DELETE THOSE
-BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY
-OUT THE COMMANDS BELOW.  (...And backup your "system.data" file.  You'll need
-all the bonds when you run the simulations.)
-
--------------- COLORS ---------------
-In order to show how the polymer is distributed along the length of the
-cylinder, I recommend to select the
-Graphics->Graphical Representations
-menu option, and select "Index" from the "Coloring Method" pull-down menu.
-
-After doing this, you can switch from a red-white-blue scheme, to a
-rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option
-and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory.
--------------------------------------------
-
-First, if you have not done so, download and install VMD:
-
-http://www.ks.uiuc.edu/Research/vmd/
-http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD
-
-
- ------- To view a lammps trajectory in VMD --------
-
-The system coordinates are initialy stored in a LAMMPS' ".data" file.
-(If that file was built with moltemplate, it will be named "system.data".)
-
-The first step is to view that file.
-Then you should create a ".psf" file
-(The .psf file is necessary after you run the simulation
- for viewing trajectories.)
-
-1) Build a PSF file for use in viewing with VMD
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-You will see a snapshot of the system on the screen.
-(presumably the initial conformation at t=0)
-
-2)
-
-Later once you have run a simulation,
-to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file
-  (It usually has names like "traj.lammpstrj".  It depends on how you saved it.)
-  If necessary, for "file type" select: "LAMMPS Trajectory".
-  (However VMD should recognize the file type by the file extension.)
-  Load it.
-
-
-
-
-
-##################### PERIODIC BOUNDARY CONDITIONS #####################
-  If you are only simulating a single molecule and you are not
-  using periodic boundary conditions, then ignore everything below.
-########################################################################
-
-   ----  A note on trajectory format: -----
-If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with
-a ".lammpstrj" extension), then it's a good idea when you run the simulation
-to tell LAMMPS you want to store the information needed for showing periodic
-boundary conditions.  (Even if you are not using periodic boundaries.
-It never hurts to include a tiny bit of extra information.) To do that,
-I've been using this command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz
-
-(Also: it's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom. I think this is needed
-to wrap atom coordinates visually without breaking molecules in half. Again
-you don't need to worry about this if you are not using periodic boundaries.)
-
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5}
-    pbc box -shiftcenterrel {-0.5 -0.5 -0.5}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl
deleted file mode 100644
index 7434eca99e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl
+++ /dev/null
@@ -1,87 +0,0 @@
-
-proc lerpcolor { col1 col2 alpha } {
-  set dc [vecsub $col2 $col1]
-  set nc [vecadd $col1 [vecscale $dc $alpha]]
-  return $nc  
-}
-
-proc coltogs { col } {
-  foreach {r g b} $col {}
-  set gray [expr ($r + $g + $b) / 3.0]
-  return [list $gray $gray $gray]
-}
-
-proc jet_tricolor_scale {} {
-  display update off
-  set mincolorid [expr [colorinfo num] - 1]
-  set maxcolorid [expr [colorinfo max] - 1]
-  set colrange [expr $maxcolorid - $mincolorid]
-  set colhalf [expr $colrange / 2]
-  for {set i $mincolorid} {$i < $maxcolorid} {incr i} {
-    set colpcnt [expr ($i - $mincolorid) / double($colrange)]
-
-    # The following color definitions for "jet" sort-of came from:
-    #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale
-    # but it was missing "green", so I inserted a green somewhere in the middle.
-
-    # darkblue/violet 0.0
-    set color0 { 0.08 0.0 0.77 }
-
-    # blue 0.19
-    set color1 { 0.0 0.0 1.0 }
-
-    # cyan 0.34
-    set color2 { 0.0 1.0 1.0 }
-
-    # turquoise 0.4001
-    set color3 { 0.0 1.0 0.78 }
-
-    # green 0.445
-    set color4 { 0.0 1.0 0.0 }
-
-    # chartreuse 0.535
-    set color5 { 0.875 1.0 0.0 }
-
-    # yellow 0.69
-    set color6 { 1.0 1.0 0.0 }
-
-    # orange 0.73
-    set color7 { 1.0 0.25 0.0 }
-
-    # red 0.755
-    set color8 { 1.0 0.0 0.0 }
-
-    # darkred 1.0
-    set color9 { 0.93 0.0 0.0 }
-
-    if { $colpcnt < 0.19 } {
-      set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]]
-    } elseif { $colpcnt < 0.34 } {
-      set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]]
-    } elseif { $colpcnt < 0.4001 } {
-      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]]
-    } elseif { $colpcnt < 0.445 } {
-      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]]
-    } elseif { $colpcnt < 0.535 } {
-      set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]]
-    } elseif { $colpcnt < 0.69 } {
-      set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]]
-    } elseif { $colpcnt < 0.73} {
-      set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]]
-    } elseif { $colpcnt < 0.755} {
-      set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]]
-    } else {
-      set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]]
-    }
-
-    #    set nc [coltogs $nc]
-    foreach {r g b} $nc {}
-    puts "index: $i $r $g $b   -- $colpcnt"
-    display update ui
-    color change rgb $i $r $g $b 
-  }
-  display update on
-}
-
-jet_tricolor_scale
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh
deleted file mode 100755
index 829b4c6be0..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh
+++ /dev/null
@@ -1,19 +0,0 @@
-  # First, rescale and interpolate the positions
-  # where the monomers will be located.  (This step is not needed
-  # if the coords_orig.raw file already has correct coordinates.)
-  # The first argument, 32768 is the number of atoms in the desired file.
-  # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py
-  # to multiply all the coordinates (scale them up) by 1.6198059.
-
-  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
deleted file mode 100644
index f2cd91c0b4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
+++ /dev/null
@@ -1,57 +0,0 @@
----- Andrew's comments ----
-
-The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
-For the 10nm model,
-    n=128000,
-    L=200,
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
-30nm-fiber model details:
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model,
-    n=128000/4.25~=30117
-    L=200/4.25~=47
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198.  But I suspect that the bond-lengths between monomers should be fixed at 1.0.  If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm).  (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25)
-    bond_length=1.0 (10nm again)
-    sigma=2.061552  (Yes, this is less than 3.0<-->30nm. See below.)
-
-
-
-
---- Excerpts from the Supplemental section of Naumova et al Science 2013 ---
-
-From p. 18 of the supplemental materials section of Naumova et al Science 2013.
-
-    (This section was probably written by Maxim Imakaev.)
-
-    In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string� polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes.
-    For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes.
-
-   We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo.
-
-Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20).
-
-   1. Polymer simulations
-
-    To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise.  Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds.  All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius.
-
-    To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature.  The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential.
-
-    Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red.
-
-   SECTIONS 2-5 SKIPPED
-
-6. Two-stage process: linear compaction - axial compression
-
-To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first
-300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction.
-
-Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process.
-
-To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map.
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
deleted file mode 100755
index aed66719f0..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-
-for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done
-
-echo 61 3.0 0 -5
-
-for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
deleted file mode 100644
index f8dfea089b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
+++ /dev/null
@@ -1,47 +0,0 @@
-# This file contains the definition of a molecule named "CondensinMonomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple CondensinMonomers can be connected together to build a molecule.
-
-
-
-CondensinMonomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style     epsilon        sigma
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #   10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # CondensinMonomer
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
deleted file mode 100644
index 9137c70616..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
+++ /dev/null
@@ -1,32768 +0,0 @@
--25.8563 0.5868639 -10.5686
--26.7104 0.5123159 -10.988
--26.6472 -0.3489721 -10.3989
--27.477 0.09032793 -9.96323
--27.5656 0.5432849 -9.07679
--26.9532 1.30193 -9.02479
--27.7767 1.68179 -8.50491
--28.3972 2.40457 -8.91213
--28.6132 3.17136 -9.43966
--29.5915 2.93084 -9.73989
--29.9486 2.90331 -8.78678
--29.5668 3.82558 -8.58056
--29.4603 4.69627 -9.07626
--29.3895 5.66981 -9.03451
--30.1683 5.95262 -9.57885
--29.7252 6.82771 -9.62399
--29.3815 6.72967 -10.6049
--29.3359 7.11535 -11.5251
--28.6608 7.01853 -12.2411
--29.4269 7.23933 -12.8807
--28.8974 7.95352 -13.1355
--28.0615 8.41522 -13.369
--28.0899 7.83209 -14.2049
--28.9177 7.60378 -14.7609
--28.5783 7.72824 -15.6631
--28.8091 8.6176 -15.7699
--27.8292 8.72143 -15.4435
--27.0719 9.11061 -15.8328
--27.6533 9.78633 -16.3367
--27.7805 10.078 -15.4008
--27.4267 11.0102 -15.2806
--26.759 11.2425 -15.9727
--25.8124 10.7779 -16.0688
--25.9429 9.74176 -16.1052
--25.4567 8.84701 -16.0595
--25.0517 8.38721 -16.808
--24.4227 9.04521 -17.207
--23.8866 9.76185 -17.5133
--24.3909 10.0475 -16.6904
--25.0046 9.89792 -16.0027
--24.2884 10.043 -15.2759
--23.7492 10.8581 -14.9341
--23.4663 10.2023 -14.2305
--22.567 9.78524 -14.4336
--22.3801 10.3667 -13.6503
--22.207 11.2232 -14.0766
--22.1804 11.7239 -14.9411
--21.7644 12.6471 -14.7781
--20.9193 12.8327 -14.2212
--20.6343 13.0464 -15.1856
--20.0922 13.5451 -14.5286
--19.2983 13.914 -15.0082
--19.4023 13.0675 -15.5298
--18.5232 13.3107 -15.1504
--18.7586 12.7611 -14.334
--18.131 13.2514 -13.8647
--17.6729 12.5626 -13.1865
--16.7235 12.2766 -12.9417
--16.4151 12.9808 -12.2597
--16.515 12.6115 -11.3464
--17.2797 13.2961 -11.2699
--18.0935 13.8348 -11.2771
--19.1087 14.0856 -11.266
--20.0859 13.9469 -11.2803
--20.6702 13.1886 -11.171
--21.1132 13.6779 -10.4824
--20.7554 14.0923 -9.66475
--20.0092 13.3717 -9.46904
--20.2154 12.4286 -9.67692
--20.3212 12.0637 -10.6268
--20.6477 11.3656 -11.2997
--19.6829 11.205 -11.3344
--19.8476 11.8356 -12.123
--20.6059 11.9227 -12.7203
--19.6468 11.9213 -13.2611
--19.1986 11.5456 -14.0954
--19.4092 11.422 -15.1036
--18.97 10.6398 -15.5632
--19.2307 10.3891 -16.4246
--19.7998 9.63451 -16.5879
--19.0267 9.23752 -17.0947
--18.9718 8.51511 -16.4976
--18.5581 8.14381 -15.6756
--17.8601 8.72615 -16.1132
--16.8864 8.95457 -16.1283
--17.2573 8.65394 -17.0059
--16.8834 8.877 -17.9317
--16.9804 7.93611 -17.8517
--16.3517 7.18904 -18.1058
--15.44 7.46366 -18.4049
--14.6079 8.00931 -18.3901
--13.993 7.99908 -19.2032
--14.6716 7.33714 -19.1401
--15.2908 6.5047 -19.3095
--15.7928 5.64885 -19.0565
--14.9593 5.79763 -18.5547
--14.8818 5.10065 -19.2857
--14.9343 4.63209 -20.1751
--14.819 3.75787 -19.7859
--14.9014 2.77884 -19.7258
--15.8254 2.34137 -19.8546
--16.7518 2.11938 -19.9102
--17.2858 1.38873 -19.6316
--17.6051 2.23194 -19.3101
--17.4759 2.2122 -18.2935
--16.555 1.90863 -17.996
--16.3599 1.18543 -17.2873
--16.6597 0.2817609 -17.0068
--17.4192 -0.1762871 -16.5829
--17.5676 0.3030899 -15.6993
--18.4786 0.2816979 -16.1894
--19.3873 -0.03042487 -15.8965
--19.1305 -0.9198991 -16.3767
--18.8053 -1.89678 -16.5631
--17.8952 -2.29912 -16.367
--17.881 -1.7091 -15.4693
--18.034 -2.7152 -15.2978
--17.6676 -3.55164 -14.8756
--16.7023 -3.52134 -15.1619
--15.9315 -4.17398 -15.1337
--15.0123 -4.0393 -14.7833
--14.3289 -4.18259 -14.1178
--14.8199 -3.5703 -13.5025
--14.0673 -3.45279 -12.9118
--13.8652 -2.4677 -12.6746
--14.7013 -2.51433 -12.1349
--14.7591 -1.57501 -12.6047
--14.3849 -0.7913011 -12.8965
--15.0335 -0.6417921 -12.0814
--15.9264 -1.16147 -11.9717
--15.4966 -1.75734 -11.2786
--16.3186 -1.89513 -10.7004
--17.3447 -1.99074 -10.7706
--16.8078 -2.28381 -11.5947
--17.5234 -2.81286 -12.0644
--18.1535 -2.10741 -11.7565
--19.0461 -2.18436 -11.3109
--18.9286 -1.33458 -11.7392
--18.6673 -1.3773 -12.7462
--18.9847 -2.20517 -13.2055
--19.0146 -1.52805 -13.9914
--19.5602 -1.22894 -14.7766
--19.9174 -0.6614531 -13.9545
--19.3542 0.1054139 -14.1998
--20.0903 0.7562789 -14.2155
--20.2834 1.58939 -14.6348
--19.7527 2.45077 -14.9298
--20.7223 2.72193 -15.1458
--20.74 2.42061 -15.9961
--19.8152 2.19964 -16.3204
--18.971 2.3405 -15.7096
--18.6579 3.23116 -16.186
--17.7978 3.59352 -16.3547
--16.97 4.12994 -16.4791
--16.5011 3.5915 -15.7777
--16.0202 3.89081 -14.8962
--15.6429 3.25724 -14.3553
--14.7397 3.4752 -14.0485
--14.7642 3.81665 -13.1634
--14.4103 3.11518 -12.5644
--14.1883 3.73765 -11.7934
--14.3687 4.55216 -11.3856
--14.3268 4.88789 -12.3038
--15.1957 5.38065 -12.2756
--15.6408 5.01672 -13.0703
--15.754 4.13848 -12.5652
--16.3934 3.81218 -11.8968
--17.3731 3.98553 -11.5679
--17.384 4.61053 -12.3523
--17.0088 4.58629 -13.3268
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--3.36446 -27.6429 -4.18591
--2.82066 -26.8267 -4.15093
--2.53327 -26.1742 -3.36111
--2.53883 -25.7304 -4.16075
--1.83245 -25.1139 -4.50631
--0.970865 -25.526 -4.44269
--1.28663 -26.2739 -3.85732
--1.59705 -27.0396 -4.42883
--1.52632 -27.7935 -5.0979
--0.800441 -28.4785 -5.12727
--0.744699 -28.3136 -6.13472
--0.720131 -29.1246 -6.65237
--0.629731 -28.78 -7.55645
--0.377451 -29.4107 -8.29517
--0.996488 -29.4598 -8.99045
--0.599697 -30.4016 -9.05727
--1.05784 -30.574 -9.88977
--0.277431 -31.1161 -10.1052
-0.408644 -30.4338 -10.2678
-0.978395 -29.7866 -9.76467
-1.29804 -30.5431 -9.27597
-1.76449 -30.7711 -10.1503
-2.72658 -30.573 -10.0078
-3.25293 -30.1211 -9.28215
-3.51152 -30.303 -8.42115
-3.31075 -29.2896 -8.29259
-2.46667 -29.6373 -8.74994
-2.01793 -29.7625 -9.58242
-1.81954 -28.8668 -9.90537
-2.65316 -28.6716 -9.44185
-2.33536 -27.7881 -9.76625
-3.34896 -27.4633 -10.0527
-3.97128 -27.7919 -10.8043
-4.30927 -26.8921 -11.1651
-4.7887 -26.0184 -11.3504
-5.70995 -26.1383 -11.3205
-6.10342 -26.3904 -12.1577
-5.41486 -27.146 -12.2684
-5.54559 -27.9474 -11.7159
-5.04998 -28.5559 -12.2761
-4.11678 -29.0272 -12.3376
-3.28746 -28.39 -12.1586
-2.77907 -28.9011 -12.8448
-2.71111 -28.2776 -13.6278
-2.54822 -28.9496 -14.3251
-3.32498 -28.3929 -14.7103
-4.30863 -28.4893 -14.4465
-5.15146 -27.9711 -14.1983
-5.91513 -27.4989 -13.7535
-6.60183 -27.5979 -14.4791
-7.30611 -28.0657 -15.0896
-7.61482 -28.5404 -15.9428
-6.72906 -29.0013 -16.1311
-6.57845 -29.3164 -17.1116
-5.7474 -29.6489 -17.5644
-5.21519 -30.3931 -17.9417
-4.76158 -29.5123 -17.877
-5.11433 -28.5404 -18.0793
-4.61588 -27.7529 -17.694
-4.30396 -27.9973 -16.7823
-4.87471 -28.7588 -17.0524
-4.37257 -29.4196 -16.515
-4.34907 -30.36 -16.7674
-3.71661 -31.1385 -16.8334
-3.18788 -31.4624 -17.6259
-3.09708 -30.8725 -18.4167
-2.63163 -30.0338 -18.7512
-1.81601 -29.8788 -19.3065
-1.39484 -28.9596 -19.4089
-1.64554 -27.9775 -19.4681
-2.59088 -27.7061 -19.6773
-3.53325 -27.469 -19.8316
-3.70637 -27.0416 -20.7882
-3.97953 -26.526 -21.6369
-4.00849 -25.6369 -22.0054
-4.67819 -24.9864 -22.411
-5.00228 -24.615 -23.2314
-5.30182 -25.4954 -23.6215
-5.18228 -25.8779 -24.57
-4.65137 -26.3726 -25.2504
-5.00133 -27.2703 -24.9781
-5.68137 -27.0381 -25.6138
-5.54698 -26.2542 -26.1818
-4.80806 -26.1418 -26.771
-4.78139 -25.1744 -27.0733
-5.18275 -25.2179 -28.0197
-5.64785 -26.1033 -28.3246
-5.11108 -26.9582 -28.3317
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
deleted file mode 100755
index 21f263d382..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
+++ /dev/null
@@ -1,301 +0,0 @@
-#!/usr/bin/env python
-
-err_msg = """
-Usage:
-
-   generate_system_lt.py n < monomer_coords.raw > system.lt
-
-Example:
-
-   generate_system_lt.py 30118 47 < coords.raw > system.lt
-
-Explanation:
-     ARGUMENTS:
-         n = total length of the polymer (in monomers)
-         L = the (average) length of each condensin interval (Poisson-
-             distributed)  This is also 1/probability that each monomer
-             is a "condensin monomer".
-
-   (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner,
-          and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model.
-          See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-import random
-from math import *
-
-# Parse the argument list:
-if len(sys.argv) <= 2:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-N=int(sys.argv[1])
-L=float(sys.argv[2])
-if len(sys.argv) > 3:
-    delta_x = float(sys.argv[3])
-else:
-    delta_x = 2.0
-if len(sys.argv) > 4:
-    x_offset = float(sys.argv[4])
-else:
-    x_offset = -((N-1.0)/2) * delta_x
-
-
-coords = [[0.0, 0.0, 0.0] for i in range(0,N)]
-lines = sys.stdin.readlines()
-if len(lines) != N:
-    sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n"
-                     "       does not match first argument ("+str(N)+")\n")
-    exit(1)
-for i in range(0, N):
-    coords[i] = list(map(float, lines[i].split()))
-
-# Now calculate the box_boundaries:
-box_bounds_min = [0.0, 0.0, 0.0]
-box_bounds_max = [0.0, 0.0, 0.0]
-for i in range(0, N):
-    for d in range(0, 3):
-        if i == 0:
-            box_bounds_min[d] = coords[i][d]
-            box_bounds_max[d] = coords[i][d]
-        else:
-            if coords[i][d] > box_bounds_max[d]:
-                box_bounds_max[d] = coords[i][d]
-            if coords[i][d] < box_bounds_min[d]:
-                box_bounds_min[d] = coords[i][d]
-
-# Now scale the box boundaries outward by 50%
-box_scale = 1.5
-for d in range(0,3):
-    box_bounds_cen    = 0.5*(box_bounds_max[d] + box_bounds_min[d])
-    box_bounds_width  = box_bounds_max[d] - box_bounds_min[d]
-    box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width
-    box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width
-
-# Now calculate the direction each molecule should be pointing at:
-direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)]
-for d in range(0, 3):
-     direction_vects[0][d] = coords[1][d] - coords[0][d]
-     direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d]
-for i in range(1, N-1):
-    for d in range(0, 3):
-         direction_vects[i][d] = coords[i+1][d] - coords[i-1][d]
-
-# Optional: normalize the direction vectors
-for i in range(1, N-1):
-    direction_len = 0.0
-    for d in range(0, 3):
-        direction_len += (direction_vects[i][d])**2
-    direction_len = sqrt(direction_len)
-    for d in range(0, 3):
-        direction_vects[i][d] /= direction_len
-
-# Now, begin writing the text for the system.lt file:
-
-sys.stdout.write(
-"""
-import "monomer.lt"      # <-- defines "Monomer"
-import "condensin.lt"    # <-- defines "CondensinMonomer"
-
-
-"""
-)
-
-
-
-# Figure out which monomers are "Monomers" and which monomers are
-# "CondensinMonomers"
-
-ic = 0 # count the number of condensins added so far
-condensin_is_here = [False for i in range(0, N)]
-for i in range(0, N):
-    #add_condensin_here = random.random() <  (1.0 / L)
-    add_condensin_here = random.random() <  (1.0 / (L-2.0))
-
-    # We do not allow condensin at successive sites separated by less than 2
-    # subunits (the "L-2.0" above is to compensate for this)
-    if (((i > 0) and condensin_is_here[i-1]) or
-        ((i > 1) and condensin_is_here[i-2])):
-        add_condensin_here = False
-
-    if add_condensin_here:
-        condensin_is_here[i] = True
-        ic += 1
-Nc = ic
-
-
-ic = 0
-for i in range(0, N):
-    if condensin_is_here[i]:
-        sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-        ic+=1
-    else:
-        sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-    sys.stdout.write(str(direction_vects[i][0])+","
-                     +str(direction_vects[i][1])+","
-                     +str(direction_vects[i][2])+
-                     ").move("
-                     +str(coords[i][0])+","
-                     +str(coords[i][1])+","
-                     +str(coords[i][2])+")\n")
-
-    #if condensin_is_here[i]:
-    #    if i < N-1:
-    #        sys.stdout.write("\n"
-    #                         "#(override the dihedral angle for this monomer)\n"
-    #                         "write(\"Data Dihedrals\") {\n"
-    #                         "  $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n"
-    #                         "}\n"
-    #                         "\n")
-
-
-
-sys.stdout.write(
-"""
-
-# ---------------- simulation box -----------------
-
-# Now define a box big enough to hold a polymer with this (initial) shape
-
-"""
-)
-
-
-sys.stdout.write("write_once(\"Data Boundary\") {\n"
-                 +str(box_bounds_min[0])+"  "+str(box_bounds_max[0])+" xlo xhi\n"
-                 +str(box_bounds_min[1])+"  "+str(box_bounds_max[1])+" ylo yhi\n"
-                 +str(box_bounds_min[2])+"  "+str(box_bounds_max[2])+" zlo zhi\n"
-                 "}\n\n\n")
-
-
-sys.stdout.write(
-"""
-# What kind of boundary conditions are we using?
-
-write_once("In Init") {
-  boundary s s s      # <-- boundary conditions in x y z directions
-  #boundary p p p      # <-- boundary conditions in x y z directions
-}
-# "p" stands for "periodic"
-# "s" stands for "shrink-wrapped" (non-periodic)
-
-
-# ---- Bonds ----
-
-
-write_once("In Settings") {
-  #  10nm model:
-  #bond_coeff @bond:backbone harmonic 100.0 1.0
-  #  30nm fiber (4.25^(1/3)=1.6198059006387417)
-  bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417
-}
-
-
-"""
-)
-
-
-sys.stdout.write("write(\"Data Bonds\") {\n")
-
-# Old bond-loop was simple:
-#for i in range(0, N-1):
-#     sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a  $atom:monomers["+str(i+1)+"]/a\n")
-
-ic = 0
-for i in range(0, N-1):
-    #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n")
-
-    # Figure out if the first atom in the bond pair
-    # belongs to a regular Monomer or a CondensinMonomer
-    if condensin_is_here[i]:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a")
-        ic+=1
-    else:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a")
-
-    # Do the same thing for the second atom in the bond pair
-    if condensin_is_here[i+1]:
-        assert(ic<Nc)
-        sys.stdout.write("  $atom:condensins["+str(ic)+"]/a\n")
-    else:
-        sys.stdout.write("  $atom:monomers["+str(i+1)+"]/a\n")
-
-sys.stdout.write("}\n\n\n")
-
-
-sys.stdout.write("""
-
-write_once("Data Angles By Type") {
-  @angle:backbone  @atom:*  @atom:*  @atom:*  @bond:backbone  @bond:backbone
-}
-
-write_once("In Settings") {
-  # Most parameters here were taken from the supplemental material of
-  # Naumova et al. Science 2013 (simulations by Maxim Imakaev, see Supp Mat)
-  #angle_coeff @angle:backbone cosine 5.0                 #<-10nm fiber
-  angle_coeff @angle:backbone cosine 1.1764705882352942  #<-30nm fiber
-}
-
-""")
-
-
-sys.stdout.write(
-"""
-
-# ---- Condensins randomly located on the polymer ----
-
-# Stage 1:
-# Add bonds between consecutive condensin anchors.
-# Imakaev calls this "stage 1: linear compaction":
-
-"""
-)
-
-sys.stdout.write("write(\"Data Bonds\") {\n")
-ic = 0
-for i in range(0, N):
-    if condensin_is_here[i]:
-        if (0 < ic):
-            sys.stdout.write("  $bond:bstage1_"+str(ic-1)+"  @bond:stage1  $atom:condensins["+str(ic-1)+"]/a $atom:condensins["+str(ic)+"]/a\n")
-        ic += 1
-
-sys.stdout.write("}\n\n")
-
-
-
-sys.stdout.write("""
-
-# Stage 2:
-# Add additional bonds between all pairs of condensin anchors
-# in a window of |ic-jc| <= 30 anchors (along the chain).
-# In the paper, they call this stage 2 axial compression.
-
-write("Data Bonds") {
-""")
-
-jcwindowsize = 30
-for ic in range(0, Nc):
-    #jcmin = max(ic-jcwindowsize, 0)
-    #jcmax = min(ic+jcwindowsize, Nc-1)
-    jcmax = min(ic+jcwindowsize, Nc-1)
-    for jc in range(ic+2, jcmax+1):
-        sys.stdout.write("  $bond:bstage2_"+str(ic)+"_"+str(jc)+"  @bond:stage2  $atom:condensins["+str(ic)+"]/a  $atom:condensins["+str(jc)+"]/a\n")
-
-sys.stdout.write("}\n")
-
-
-sys.stdout.write("""
-
-write_once("In Settings") {
-  # stage 1 bonds are initially off
-  bond_coeff @bond:stage1 harmonic 0.0 0.5   # <--(we can override this later)"
-  # stage 2 bonds are initially off
-  bond_coeff @bond:stage2 harmonic 0.0 0.0   # <--(we can override this later)"
-}
-
-""")
-
-sys.stdout.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
-sys.stderr.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py
deleted file mode 100755
index 8ae294c9d1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py
+++ /dev/null
@@ -1,74 +0,0 @@
-#!/usr/bin/env python
-
-
-err_msg = """
-Usage:
-
-   interpolate_coords.py Ndesired [scale] < coords_orig.raw > coords.raw
-
-Example:
-
-   interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw
-
-   # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner.
-   #        See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-from math import floor
-
-# Parse the argument list:
-if len(sys.argv) <= 1:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-
-n_new = int(sys.argv[1])
-
-if len(sys.argv) > 2:
-    scale = float(sys.argv[2])
-else:
-    scale = 1.0
-
-coords_orig = []
-
-lines = sys.stdin.readlines()
-
-for line in lines:
-    tokens = line.split()
-    if (len(tokens) > 0):
-        coords_orig.append(list(map(float, tokens)))
-        g_dim = len(tokens)
-
-n_orig = len(coords_orig)
-
-if n_orig < 2:
-    sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n")
-    exit(1)
-
-if n_new < 2:
-    sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n")
-    exit(1)
-
-coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)]
-
-for i_new in range(0, n_new):
-    I_orig = (i_new) * (float(n_orig-1) / float(n_new-1))
-    i_orig = int(floor(I_orig))
-    i_remainder = I_orig - i_orig
-
-    if (i_new < n_new-1):
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*(coords_orig[i_orig][d]
-                                          +
-                                          i_remainder*(coords_orig[i_orig+1][d]-
-                                                       coords_orig[i_orig][d]))
-    else:
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*coords_orig[n_orig-1][d]
-
-    # print the coordates
-    for d in range(0, g_dim-1):
-        sys.stdout.write(str(coords_new[i_new][d]) + ' ')
-    sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n")
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
deleted file mode 100644
index 9ef2b03984..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This file contains the definition of a molecule named "Monomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple monomers can be connected together to build a molecule.
-
-
-
-Monomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style epsilon  sigma   rcutoff
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #    10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # Monomer
-
-
-
-
-# --------------------------------------------------------------------
-#
-# At some point we need to specify which force-field styles we want.
-# LAMMPS also allows you to customize the kinds of properties you want
-# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc.
-# I typically specify this here.  Doing it this way means that all systems built
-# from "Monomers" (ie which import "monomer.lt") share these atom-styles 
-# and force-field styles by default.  You can override these settings later.
-
-
-write_once("In Init") {
-  # Default styles for molecules built out of "Monomers"
-  units           lj
-  atom_style      full
-
-  bond_style      hybrid harmonic table linear 4001
-  angle_style     hybrid cosine
-  dihedral_style  none
-
-  #   If you need angles, dihedrals and impropers, uncomment or replace:
-  # angle_style     hybrid harmonic
-  # dihedral_style  hybrid fourier
-
-  pair_style      hybrid lj/cut 2.5
-
-  #   If you are using gpu acceleration uncomment these lines:
-  # package gpu force/neigh 0 0 1.0
-  # pair_style    hybrid lj/cut/gpu 4.0
-
-  pair_modify     mix arithmetic
-  special_bonds   lj/coul  1 1 1
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
deleted file mode 100644
index 1bfb911c09..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
+++ /dev/null
@@ -1,4011 +0,0 @@
-# This table contains the bond potential between condensin-anchors 
-# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper,
-# two-stage model, during stage 2.
-#
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = step(d-3) * abs(d-3) * 10
-
-STAGE2
-N 4001  FP 0 0  EQ 0
-
-1  0 0 0
-2  .05 0 0
-3  .10 0 0
-4  .15 0 0
-5  .20 0 0
-6  .25 0 0
-7  .30 0 0
-8  .35 0 0
-9  .40 0 0
-10  .45 0 0
-11  .50 0 0
-12  .55 0 0
-13  .60 0 0
-14  .65 0 0
-15  .70 0 0
-16  .75 0 0
-17  .80 0 0
-18  .85 0 0
-19  .90 0 0
-20  .95 0 0
-21  1.00 0 0
-22  1.05 0 0
-23  1.10 0 0
-24  1.15 0 0
-25  1.20 0 0
-26  1.25 0 0
-27  1.30 0 0
-28  1.35 0 0
-29  1.40 0 0
-30  1.45 0 0
-31  1.50 0 0
-32  1.55 0 0
-33  1.60 0 0
-34  1.65 0 0
-35  1.70 0 0
-36  1.75 0 0
-37  1.80 0 0
-38  1.85 0 0
-39  1.90 0 0
-40  1.95 0 0
-41  2.00 0 0
-42  2.05 0 0
-43  2.10 0 0
-44  2.15 0 0
-45  2.20 0 0
-46  2.25 0 0
-47  2.30 0 0
-48  2.35 0 0
-49  2.40 0 0
-50  2.45 0 0
-51  2.50 0 0
-52  2.55 0 0
-53  2.60 0 0
-54  2.65 0 0
-55  2.70 0 0
-56  2.75 0 0
-57  2.80 0 0
-58  2.85 0 0
-59  2.90 0 0
-60  2.95 0 0
-61 3.0 0 -5
-62  3.05 .5 -10
-63  3.10 1.0 -10
-64  3.15 1.5 -10
-65  3.20 2.0 -10
-66  3.25 2.5 -10
-67  3.30 3.0 -10
-68  3.35 3.5 -10
-69  3.40 4.0 -10
-70  3.45 4.5 -10
-71  3.50 5.0 -10
-72  3.55 5.5 -10
-73  3.60 6.0 -10
-74  3.65 6.5 -10
-75  3.70 7.0 -10
-76  3.75 7.5 -10
-77  3.80 8.0 -10
-78  3.85 8.5 -10
-79  3.90 9.0 -10
-80  3.95 9.5 -10
-81  4.00 10.0 -10
-82  4.05 10.5 -10
-83  4.10 11.0 -10
-84  4.15 11.5 -10
-85  4.20 12.0 -10
-86  4.25 12.5 -10
-87  4.30 13.0 -10
-88  4.35 13.5 -10
-89  4.40 14.0 -10
-90  4.45 14.5 -10
-91  4.50 15.0 -10
-92  4.55 15.5 -10
-93  4.60 16.0 -10
-94  4.65 16.5 -10
-95  4.70 17.0 -10
-96  4.75 17.5 -10
-97  4.80 18.0 -10
-98  4.85 18.5 -10
-99  4.90 19.0 -10
-100  4.95 19.5 -10
-101  5.00 20.0 -10
-102  5.05 20.5 -10
-103  5.10 21.0 -10
-104  5.15 21.5 -10
-105  5.20 22.0 -10
-106  5.25 22.5 -10
-107  5.30 23.0 -10
-108  5.35 23.5 -10
-109  5.40 24.0 -10
-110  5.45 24.5 -10
-111  5.50 25.0 -10
-112  5.55 25.5 -10
-113  5.60 26.0 -10
-114  5.65 26.5 -10
-115  5.70 27.0 -10
-116  5.75 27.5 -10
-117  5.80 28.0 -10
-118  5.85 28.5 -10
-119  5.90 29.0 -10
-120  5.95 29.5 -10
-121  6.00 30.0 -10
-122  6.05 30.5 -10
-123  6.10 31.0 -10
-124  6.15 31.5 -10
-125  6.20 32.0 -10
-126  6.25 32.5 -10
-127  6.30 33.0 -10
-128  6.35 33.5 -10
-129  6.40 34.0 -10
-130  6.45 34.5 -10
-131  6.50 35.0 -10
-132  6.55 35.5 -10
-133  6.60 36.0 -10
-134  6.65 36.5 -10
-135  6.70 37.0 -10
-136  6.75 37.5 -10
-137  6.80 38.0 -10
-138  6.85 38.5 -10
-139  6.90 39.0 -10
-140  6.95 39.5 -10
-141  7.00 40.0 -10
-142  7.05 40.5 -10
-143  7.10 41.0 -10
-144  7.15 41.5 -10
-145  7.20 42.0 -10
-146  7.25 42.5 -10
-147  7.30 43.0 -10
-148  7.35 43.5 -10
-149  7.40 44.0 -10
-150  7.45 44.5 -10
-151  7.50 45.0 -10
-152  7.55 45.5 -10
-153  7.60 46.0 -10
-154  7.65 46.5 -10
-155  7.70 47.0 -10
-156  7.75 47.5 -10
-157  7.80 48.0 -10
-158  7.85 48.5 -10
-159  7.90 49.0 -10
-160  7.95 49.5 -10
-161  8.00 50.0 -10
-162  8.05 50.5 -10
-163  8.10 51.0 -10
-164  8.15 51.5 -10
-165  8.20 52.0 -10
-166  8.25 52.5 -10
-167  8.30 53.0 -10
-168  8.35 53.5 -10
-169  8.40 54.0 -10
-170  8.45 54.5 -10
-171  8.50 55.0 -10
-172  8.55 55.5 -10
-173  8.60 56.0 -10
-174  8.65 56.5 -10
-175  8.70 57.0 -10
-176  8.75 57.5 -10
-177  8.80 58.0 -10
-178  8.85 58.5 -10
-179  8.90 59.0 -10
-180  8.95 59.5 -10
-181  9.00 60.0 -10
-182  9.05 60.5 -10
-183  9.10 61.0 -10
-184  9.15 61.5 -10
-185  9.20 62.0 -10
-186  9.25 62.5 -10
-187  9.30 63.0 -10
-188  9.35 63.5 -10
-189  9.40 64.0 -10
-190  9.45 64.5 -10
-191  9.50 65.0 -10
-192  9.55 65.5 -10
-193  9.60 66.0 -10
-194  9.65 66.5 -10
-195  9.70 67.0 -10
-196  9.75 67.5 -10
-197  9.80 68.0 -10
-198  9.85 68.5 -10
-199  9.90 69.0 -10
-200  9.95 69.5 -10
-201  10.00 70.0 -10
-202  10.05 70.5 -10
-203  10.10 71.0 -10
-204  10.15 71.5 -10
-205  10.20 72.0 -10
-206  10.25 72.5 -10
-207  10.30 73.0 -10
-208  10.35 73.5 -10
-209  10.40 74.0 -10
-210  10.45 74.5 -10
-211  10.50 75.0 -10
-212  10.55 75.5 -10
-213  10.60 76.0 -10
-214  10.65 76.5 -10
-215  10.70 77.0 -10
-216  10.75 77.5 -10
-217  10.80 78.0 -10
-218  10.85 78.5 -10
-219  10.90 79.0 -10
-220  10.95 79.5 -10
-221  11.00 80.0 -10
-222  11.05 80.5 -10
-223  11.10 81.0 -10
-224  11.15 81.5 -10
-225  11.20 82.0 -10
-226  11.25 82.5 -10
-227  11.30 83.0 -10
-228  11.35 83.5 -10
-229  11.40 84.0 -10
-230  11.45 84.5 -10
-231  11.50 85.0 -10
-232  11.55 85.5 -10
-233  11.60 86.0 -10
-234  11.65 86.5 -10
-235  11.70 87.0 -10
-236  11.75 87.5 -10
-237  11.80 88.0 -10
-238  11.85 88.5 -10
-239  11.90 89.0 -10
-240  11.95 89.5 -10
-241  12.00 90.0 -10
-242  12.05 90.5 -10
-243  12.10 91.0 -10
-244  12.15 91.5 -10
-245  12.20 92.0 -10
-246  12.25 92.5 -10
-247  12.30 93.0 -10
-248  12.35 93.5 -10
-249  12.40 94.0 -10
-250  12.45 94.5 -10
-251  12.50 95.0 -10
-252  12.55 95.5 -10
-253  12.60 96.0 -10
-254  12.65 96.5 -10
-255  12.70 97.0 -10
-256  12.75 97.5 -10
-257  12.80 98.0 -10
-258  12.85 98.5 -10
-259  12.90 99.0 -10
-260  12.95 99.5 -10
-261  13.00 100.0 -10
-262  13.05 100.5 -10
-263  13.10 101.0 -10
-264  13.15 101.5 -10
-265  13.20 102.0 -10
-266  13.25 102.5 -10
-267  13.30 103.0 -10
-268  13.35 103.5 -10
-269  13.40 104.0 -10
-270  13.45 104.5 -10
-271  13.50 105.0 -10
-272  13.55 105.5 -10
-273  13.60 106.0 -10
-274  13.65 106.5 -10
-275  13.70 107.0 -10
-276  13.75 107.5 -10
-277  13.80 108.0 -10
-278  13.85 108.5 -10
-279  13.90 109.0 -10
-280  13.95 109.5 -10
-281  14.00 110.0 -10
-282  14.05 110.5 -10
-283  14.10 111.0 -10
-284  14.15 111.5 -10
-285  14.20 112.0 -10
-286  14.25 112.5 -10
-287  14.30 113.0 -10
-288  14.35 113.5 -10
-289  14.40 114.0 -10
-290  14.45 114.5 -10
-291  14.50 115.0 -10
-292  14.55 115.5 -10
-293  14.60 116.0 -10
-294  14.65 116.5 -10
-295  14.70 117.0 -10
-296  14.75 117.5 -10
-297  14.80 118.0 -10
-298  14.85 118.5 -10
-299  14.90 119.0 -10
-300  14.95 119.5 -10
-301  15.00 120.0 -10
-302  15.05 120.5 -10
-303  15.10 121.0 -10
-304  15.15 121.5 -10
-305  15.20 122.0 -10
-306  15.25 122.5 -10
-307  15.30 123.0 -10
-308  15.35 123.5 -10
-309  15.40 124.0 -10
-310  15.45 124.5 -10
-311  15.50 125.0 -10
-312  15.55 125.5 -10
-313  15.60 126.0 -10
-314  15.65 126.5 -10
-315  15.70 127.0 -10
-316  15.75 127.5 -10
-317  15.80 128.0 -10
-318  15.85 128.5 -10
-319  15.90 129.0 -10
-320  15.95 129.5 -10
-321  16.00 130.0 -10
-322  16.05 130.5 -10
-323  16.10 131.0 -10
-324  16.15 131.5 -10
-325  16.20 132.0 -10
-326  16.25 132.5 -10
-327  16.30 133.0 -10
-328  16.35 133.5 -10
-329  16.40 134.0 -10
-330  16.45 134.5 -10
-331  16.50 135.0 -10
-332  16.55 135.5 -10
-333  16.60 136.0 -10
-334  16.65 136.5 -10
-335  16.70 137.0 -10
-336  16.75 137.5 -10
-337  16.80 138.0 -10
-338  16.85 138.5 -10
-339  16.90 139.0 -10
-340  16.95 139.5 -10
-341  17.00 140.0 -10
-342  17.05 140.5 -10
-343  17.10 141.0 -10
-344  17.15 141.5 -10
-345  17.20 142.0 -10
-346  17.25 142.5 -10
-347  17.30 143.0 -10
-348  17.35 143.5 -10
-349  17.40 144.0 -10
-350  17.45 144.5 -10
-351  17.50 145.0 -10
-352  17.55 145.5 -10
-353  17.60 146.0 -10
-354  17.65 146.5 -10
-355  17.70 147.0 -10
-356  17.75 147.5 -10
-357  17.80 148.0 -10
-358  17.85 148.5 -10
-359  17.90 149.0 -10
-360  17.95 149.5 -10
-361  18.00 150.0 -10
-362  18.05 150.5 -10
-363  18.10 151.0 -10
-364  18.15 151.5 -10
-365  18.20 152.0 -10
-366  18.25 152.5 -10
-367  18.30 153.0 -10
-368  18.35 153.5 -10
-369  18.40 154.0 -10
-370  18.45 154.5 -10
-371  18.50 155.0 -10
-372  18.55 155.5 -10
-373  18.60 156.0 -10
-374  18.65 156.5 -10
-375  18.70 157.0 -10
-376  18.75 157.5 -10
-377  18.80 158.0 -10
-378  18.85 158.5 -10
-379  18.90 159.0 -10
-380  18.95 159.5 -10
-381  19.00 160.0 -10
-382  19.05 160.5 -10
-383  19.10 161.0 -10
-384  19.15 161.5 -10
-385  19.20 162.0 -10
-386  19.25 162.5 -10
-387  19.30 163.0 -10
-388  19.35 163.5 -10
-389  19.40 164.0 -10
-390  19.45 164.5 -10
-391  19.50 165.0 -10
-392  19.55 165.5 -10
-393  19.60 166.0 -10
-394  19.65 166.5 -10
-395  19.70 167.0 -10
-396  19.75 167.5 -10
-397  19.80 168.0 -10
-398  19.85 168.5 -10
-399  19.90 169.0 -10
-400  19.95 169.5 -10
-401  20.00 170.0 -10
-402  20.05 170.5 -10
-403  20.10 171.0 -10
-404  20.15 171.5 -10
-405  20.20 172.0 -10
-406  20.25 172.5 -10
-407  20.30 173.0 -10
-408  20.35 173.5 -10
-409  20.40 174.0 -10
-410  20.45 174.5 -10
-411  20.50 175.0 -10
-412  20.55 175.5 -10
-413  20.60 176.0 -10
-414  20.65 176.5 -10
-415  20.70 177.0 -10
-416  20.75 177.5 -10
-417  20.80 178.0 -10
-418  20.85 178.5 -10
-419  20.90 179.0 -10
-420  20.95 179.5 -10
-421  21.00 180.0 -10
-422  21.05 180.5 -10
-423  21.10 181.0 -10
-424  21.15 181.5 -10
-425  21.20 182.0 -10
-426  21.25 182.5 -10
-427  21.30 183.0 -10
-428  21.35 183.5 -10
-429  21.40 184.0 -10
-430  21.45 184.5 -10
-431  21.50 185.0 -10
-432  21.55 185.5 -10
-433  21.60 186.0 -10
-434  21.65 186.5 -10
-435  21.70 187.0 -10
-436  21.75 187.5 -10
-437  21.80 188.0 -10
-438  21.85 188.5 -10
-439  21.90 189.0 -10
-440  21.95 189.5 -10
-441  22.00 190.0 -10
-442  22.05 190.5 -10
-443  22.10 191.0 -10
-444  22.15 191.5 -10
-445  22.20 192.0 -10
-446  22.25 192.5 -10
-447  22.30 193.0 -10
-448  22.35 193.5 -10
-449  22.40 194.0 -10
-450  22.45 194.5 -10
-451  22.50 195.0 -10
-452  22.55 195.5 -10
-453  22.60 196.0 -10
-454  22.65 196.5 -10
-455  22.70 197.0 -10
-456  22.75 197.5 -10
-457  22.80 198.0 -10
-458  22.85 198.5 -10
-459  22.90 199.0 -10
-460  22.95 199.5 -10
-461  23.00 200.0 -10
-462  23.05 200.5 -10
-463  23.10 201.0 -10
-464  23.15 201.5 -10
-465  23.20 202.0 -10
-466  23.25 202.5 -10
-467  23.30 203.0 -10
-468  23.35 203.5 -10
-469  23.40 204.0 -10
-470  23.45 204.5 -10
-471  23.50 205.0 -10
-472  23.55 205.5 -10
-473  23.60 206.0 -10
-474  23.65 206.5 -10
-475  23.70 207.0 -10
-476  23.75 207.5 -10
-477  23.80 208.0 -10
-478  23.85 208.5 -10
-479  23.90 209.0 -10
-480  23.95 209.5 -10
-481  24.00 210.0 -10
-482  24.05 210.5 -10
-483  24.10 211.0 -10
-484  24.15 211.5 -10
-485  24.20 212.0 -10
-486  24.25 212.5 -10
-487  24.30 213.0 -10
-488  24.35 213.5 -10
-489  24.40 214.0 -10
-490  24.45 214.5 -10
-491  24.50 215.0 -10
-492  24.55 215.5 -10
-493  24.60 216.0 -10
-494  24.65 216.5 -10
-495  24.70 217.0 -10
-496  24.75 217.5 -10
-497  24.80 218.0 -10
-498  24.85 218.5 -10
-499  24.90 219.0 -10
-500  24.95 219.5 -10
-501  25.00 220.0 -10
-502  25.05 220.5 -10
-503  25.10 221.0 -10
-504  25.15 221.5 -10
-505  25.20 222.0 -10
-506  25.25 222.5 -10
-507  25.30 223.0 -10
-508  25.35 223.5 -10
-509  25.40 224.0 -10
-510  25.45 224.5 -10
-511  25.50 225.0 -10
-512  25.55 225.5 -10
-513  25.60 226.0 -10
-514  25.65 226.5 -10
-515  25.70 227.0 -10
-516  25.75 227.5 -10
-517  25.80 228.0 -10
-518  25.85 228.5 -10
-519  25.90 229.0 -10
-520  25.95 229.5 -10
-521  26.00 230.0 -10
-522  26.05 230.5 -10
-523  26.10 231.0 -10
-524  26.15 231.5 -10
-525  26.20 232.0 -10
-526  26.25 232.5 -10
-527  26.30 233.0 -10
-528  26.35 233.5 -10
-529  26.40 234.0 -10
-530  26.45 234.5 -10
-531  26.50 235.0 -10
-532  26.55 235.5 -10
-533  26.60 236.0 -10
-534  26.65 236.5 -10
-535  26.70 237.0 -10
-536  26.75 237.5 -10
-537  26.80 238.0 -10
-538  26.85 238.5 -10
-539  26.90 239.0 -10
-540  26.95 239.5 -10
-541  27.00 240.0 -10
-542  27.05 240.5 -10
-543  27.10 241.0 -10
-544  27.15 241.5 -10
-545  27.20 242.0 -10
-546  27.25 242.5 -10
-547  27.30 243.0 -10
-548  27.35 243.5 -10
-549  27.40 244.0 -10
-550  27.45 244.5 -10
-551  27.50 245.0 -10
-552  27.55 245.5 -10
-553  27.60 246.0 -10
-554  27.65 246.5 -10
-555  27.70 247.0 -10
-556  27.75 247.5 -10
-557  27.80 248.0 -10
-558  27.85 248.5 -10
-559  27.90 249.0 -10
-560  27.95 249.5 -10
-561  28.00 250.0 -10
-562  28.05 250.5 -10
-563  28.10 251.0 -10
-564  28.15 251.5 -10
-565  28.20 252.0 -10
-566  28.25 252.5 -10
-567  28.30 253.0 -10
-568  28.35 253.5 -10
-569  28.40 254.0 -10
-570  28.45 254.5 -10
-571  28.50 255.0 -10
-572  28.55 255.5 -10
-573  28.60 256.0 -10
-574  28.65 256.5 -10
-575  28.70 257.0 -10
-576  28.75 257.5 -10
-577  28.80 258.0 -10
-578  28.85 258.5 -10
-579  28.90 259.0 -10
-580  28.95 259.5 -10
-581  29.00 260.0 -10
-582  29.05 260.5 -10
-583  29.10 261.0 -10
-584  29.15 261.5 -10
-585  29.20 262.0 -10
-586  29.25 262.5 -10
-587  29.30 263.0 -10
-588  29.35 263.5 -10
-589  29.40 264.0 -10
-590  29.45 264.5 -10
-591  29.50 265.0 -10
-592  29.55 265.5 -10
-593  29.60 266.0 -10
-594  29.65 266.5 -10
-595  29.70 267.0 -10
-596  29.75 267.5 -10
-597  29.80 268.0 -10
-598  29.85 268.5 -10
-599  29.90 269.0 -10
-600  29.95 269.5 -10
-601  30.00 270.0 -10
-602  30.05 270.5 -10
-603  30.10 271.0 -10
-604  30.15 271.5 -10
-605  30.20 272.0 -10
-606  30.25 272.5 -10
-607  30.30 273.0 -10
-608  30.35 273.5 -10
-609  30.40 274.0 -10
-610  30.45 274.5 -10
-611  30.50 275.0 -10
-612  30.55 275.5 -10
-613  30.60 276.0 -10
-614  30.65 276.5 -10
-615  30.70 277.0 -10
-616  30.75 277.5 -10
-617  30.80 278.0 -10
-618  30.85 278.5 -10
-619  30.90 279.0 -10
-620  30.95 279.5 -10
-621  31.00 280.0 -10
-622  31.05 280.5 -10
-623  31.10 281.0 -10
-624  31.15 281.5 -10
-625  31.20 282.0 -10
-626  31.25 282.5 -10
-627  31.30 283.0 -10
-628  31.35 283.5 -10
-629  31.40 284.0 -10
-630  31.45 284.5 -10
-631  31.50 285.0 -10
-632  31.55 285.5 -10
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-3984  199.15 1961.5 -10
-3985  199.20 1962.0 -10
-3986  199.25 1962.5 -10
-3987  199.30 1963.0 -10
-3988  199.35 1963.5 -10
-3989  199.40 1964.0 -10
-3990  199.45 1964.5 -10
-3991  199.50 1965.0 -10
-3992  199.55 1965.5 -10
-3993  199.60 1966.0 -10
-3994  199.65 1966.5 -10
-3995  199.70 1967.0 -10
-3996  199.75 1967.5 -10
-3997  199.80 1968.0 -10
-3998  199.85 1968.5 -10
-3999  199.90 1969.0 -10
-4000  199.95 1969.5 -10
-4001  200.00 1970.0 -10
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min
deleted file mode 100644
index c8c28cd7a1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min
+++ /dev/null
@@ -1,41 +0,0 @@
-#########################################################
-#    Example how to run this file:
-#
-# 1) Choose a ransom seed (in this case 141203)
-#    (or use `bash -c 'echo $RANDOM'`)
-#
-# 2) Then, from the shell, invoke LAMMPS to collapse the polymer:
-#
-#   lmp_ubuntu_parallel -i run.in -var seed 141203
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min
-#########################################################
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-dump    1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step pe etotal vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          100    #(time interval for printing out "thermo" data)
-
-# Now minimize the system:
-
-min_style quickmin
-min_modify dmax 0.05
-minimize 1.0e-7 1.0e-8 30000 100000000
-
-write_data system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1
deleted file mode 100644
index bf129df04f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1
+++ /dev/null
@@ -1,110 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.min" beforehand.
-#             (This will create the "system_after_min0.data" file needed below.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage1
-#
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_min.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA
-#thermo_style    custom step pe etotal vol epair ebond eangle edihed
-#thermo_modify   norm no  #(report total energy not energy / num_atoms)
-#thermo          20    #(time interval for printing out "thermo" data)
-#min_style sd
-#min_modify dmax 0.05
-#minimize 1.0e-7 1.0e-8 20000 1000000
-#write_data system_after_min_t=0.data
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz
-reset_timestep  0
-
-
-#     --- run the simulation ---
-
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-#fix fxnph all nph x  -0.000   -0.000   1.0
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-
-variable nloop1 loop 300
-
-    label loop1
-
-    print "############### LOOP ${nloop1} ###############"
-
-    # Now, change the bond-strength between condensin monomers.
-    # From the Naumova et al Science 2013 paper (supp materials)
-    # "Two-stage model: linear compaction + axial compression"
-    # "First, random consecutive loops with L=100 monomers (see above) were 
-    #  introduced, and anchors of neighboring loops were brought together 
-    #  using harmonic springs with a potential U = k * (r – r0)2; r0=0.5.
-    #  To avoid abrupt motion of the loop anchors, the force was gradually 
-    #  turned on over the first 300000 timesteps, with k linearly increasing 
-    #  in time from 0 to 10 kT."
-    # Do this by changing the parameters in the force-field for these
-    # bonds.
-    #
-    #    Formula used for "bond_style harmonic":
-    # Ubond(r) = k*(r-r0)^2
-    #           bondType    style
-    #bond_coeff    1       harmonic    0.1  0.5
-  
-    variable time equal step
-    variable KbondC equal $((v_time+1)*(10.0/300000.0))
-    print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat
-
-    #bond_coeff    1       harmonic    ${KbondC}  0.5
-    bond_coeff    1       harmonic    ${KbondC}  0.5
-    run   1000
-  
-    next nloop1
-    jump SELF loop1
-
-write_data system_after_stage1.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2
deleted file mode 100644
index e429fc8825..0000000000
--- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2
+++ /dev/null
@@ -1,90 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.stage1" beforehand.
-#             (This will create the "system_after_stage1.data" file.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage2
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_stage1.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz
-reset_timestep  300000
-
-
-#     --- run the simulation ---
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-#          atomTypes  pairStyle   epsilon sigma rcutoff
-#  10nm-fiber
-#pair_coeff    1 1     lj/cut      1.0     1.0   2.5
-#pair_coeff    2 2     lj/cut      1.0     1.0   2.5
-#  30nm fiber (4.25^(1/3)=1.6198059006387417)
-pair_coeff     1 1  lj/cut  1.0 1.6198059006387417 4.049514751596854
-pair_coeff     2 2  lj/cut  1.0 1.6198059006387417 4.049514751596854
-
-
-# During stage 2, add attractive forces between all pairs of non-consecutive
-# condensin anchors.  These forces are stored in the table file below:
-#          bondType   bondStyle      filename            label
-bond_coeff    2       table      table_bonds_stage2.dat  STAGE2
-
-# During stage 2, I assume the stage-1 bonds remain in place
-# (They have length 0.5.
-#  After 300000 timesteps during stage 1, the "k" value should be 10.0.)
-
-#          bondType   bondStyle    k     r0
-bond_coeff    1       harmonic    10.0  0.5
-
-timestep     0.005
-run 1700000
-
-write_data system_after_stage2.data
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt
deleted file mode 100644
index c3c4faecb1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt
+++ /dev/null
@@ -1,20 +0,0 @@
-# CG model of benzene where each molecule is represented as an ellipsoid
-# and the intermolecular interactions are described with the Gay-Berne potential
-#
-# Do not expect realistic behaviour from this example.
-# The long-range electrostatic interactions are missing.
-#
-# To build the files which LAMMPS needs, follow the instructions in
-# README_setup.sh
-#
-# To run the simulation in LAMMPS, follow the instructions in:
-# README_run.sh
-#
-# Finally, to view the simulation results in OVITO, follow the instructions in:
-# README_visualization_OVITO.txt
-# README_visualization_OVITO_ellipsoids.png
-#
-#
-# This example was provided by Otello M. Roscion (U.Southampton)
-# and Matteo Ricci(U.Bologna)  Many thanks for editing and debugging
-# moltemplate code to get this working!
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh
deleted file mode 100755
index 91e79124e1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The file "run.in.npt" is a LAMMPS
-# input script which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-lmp_mpi -i run.in.npt  # simulation at constant pressure
-
-# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", 
-#        and has many other names depending upon how it was compiled.)
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh
deleted file mode 100755
index 3a5a6d2e67..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh
+++ /dev/null
@@ -1,19 +0,0 @@
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # Run moltemplate with the "-allow-wildcards" and "-nocheck" arguments
-  # as well as a custom -atomstyle
-
-  moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt \
-                 -allow-wildcards -nocheck
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt
deleted file mode 100644
index cd2498b1a1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt
+++ /dev/null
@@ -1,12 +0,0 @@
-You can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, thought.  Invoke ovito using:
-
-ovito traj.lammpstrj
-
-On the right panel of ovito, under the section "LAMMPS dump" click on the button "Edit column mapping" and enter the fields as specified in the attached png file. On the same panel, tick "File contains a time series" to display the entire trajectory.
-
-A screenshot of these settings is available:
-README_visualization_OVITO_ellipsoids.png
-
-
-Otello M. Roscioni
-roscioni@gmail.com
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt
deleted file mode 100644
index 036847ea4a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt
+++ /dev/null
@@ -1,62 +0,0 @@
-# CG model of benzene where each molecule is represented as an ellipsoid
-# and the intermolecular interactions are described with the Gay-Berne potential
-#
-# Do not expect a physical behaviour from this sample: long-range electrostatic
-# interactions are missing.
-#
-# Otello M. Roscioni
-# roscioni@gmail.com
-
-# Run with the command:
-# moltemplate.sh  -atomstyle "atomid atomtype flag density x y z" system.lt -allow-wildcards -nocheck
-
-
-BENZ {
-
-  # atom-ID atom-type ellipsoidflag density  x  y  z
-  write("Data Atoms"){
-    $atom:ben @atom:b1   1    1.14337   0.0 0.0 0.0
-  }
-  
-  # atom-ID width1 width2 width3 qw qx qy qz
-  write("Data Ellipsoids"){
-    $atom:ben 6.3888 6.3888 3.1967 1.0 0.0 0.0 0.0
-  }
-
-  write_once("In Init") {
-    units           real
-    atom_style      ellipsoid
-    pair_style gayberne 1.0 1.0 -3.0 25.0
-    pair_modify mix arithmetic
-
-    # Neighbour list.  (Can be overridden)
-    neighbor        1.0 bin
-    neigh_modify    check yes one 5000
-  }
-
-
-  write_once("In Settings") {
-    # Gay-Berne parameters.
-    pair_coeff  @atom:b1  @atom:b1  1.0 3.7275 0.7797 0.7797 3.6200 0.7797 0.7797 3.6200 25.0
-  }
-
-
-  write_once("In Settings") {  # <-- append to "In Settings"
-
-    # It's probably useful to put the following computes and settings here since
-    # I imagine that most people who use this model would find them useful:
-
-    compute q               all property/atom quatw quati quatj quatk
-    compute shape           all property/atom shapex shapey shapez
-    compute temp_trasl      all temp
-    compute temp_rototrasl  all temp/asphere dof all
-    compute press_trasl     all pressure temp_trasl
-    compute myMSD           all msd com yes
-
-    # Modify temperature to include ellipsoidal degrees of freedom.
-    thermo_modify temp temp_rototrasl
-    thermo_modify press press_trasl
-  }
-
-}  #BENZ
-
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt
deleted file mode 100644
index 00d669063b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,24 +0,0 @@
-# Run with the command:
-# moltemplate.sh  -atomstyle "atomid atomtype flag density x y z" benzene_sample01.lt -allow-wildcards -nocheck
-
-import "benzene_cg.lt"
-
-# Specify the periodic boundary conditions:
-write_once("Data Boundary") {
-  0 35.0 xlo xhi
-  0 35.0 ylo yhi
-  0 35.0 zlo zhi
-}
-
-bulk = new BENZ [5].move(7, 0, 0)
-		[5].move(0, 7, 0).rot(10,0,1,0)
-		[5].move(0, 0, 7)
-
-# NOTE:
-# I included a .rot() rotation command above in order to demonstrate
-# that moltemplate can control ellipsoid orientation as well as position.
-# Unfortunately, this example may be difficult to understand.  Explanation:
-# When ".rot(10,0,1,0)" appears in the middle of a 3-D array declaration,
-# it applies a rotation of 10 degrees around the y axis ("0,1,0", into the 
-# screen) each time the middle index ("j" in "BENZ[i][j][k]") increases by one.
-# This will cause the k-columns to be twisted around the y axis as y increases.
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in
deleted file mode 100644
index 94ad81659b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in
+++ /dev/null
@@ -1,37 +0,0 @@
-# PREREQUISITES:
-#
-#      You must use moltemplate.sh (& packmol?) to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#
-# See "README_setup.sh" for instructions how to use moltemplate.sh
-# Note: This input script file only covers equilibration of the system.
-#
-# ------------------------------- Initialization Section --------------------
-
-include    "system.in.init"
-boundary        p p p
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data  "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include    "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-# Output:
-thermo          100
-thermo_style custom step etotal evdwl ke pe temp press vol density &
-                c_myMSD[1] c_myMSD[2] c_myMSD[3] c_myMSD[4] cpu
-dump 1 all custom 100 traj.lammpstrj &
-id type x y z c_q[1] c_q[2] c_q[3] c_q[4] &
-c_shape[1] c_shape[2] c_shape[3] &
-angmomx angmomy angmomz
-
-# Dynamics:
-timestep        10.0
-fix             2 all npt/asphere temp 300. 300. 1000. iso 1. 1. 10000.
-fix_modify      2 press press_trasl
-run             20000
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt
deleted file mode 100644
index a2b9dc91eb..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt
+++ /dev/null
@@ -1,70 +0,0 @@
- This example shows how to put a protein (inclusion) in a
- lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea,
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires the "dihedral_style fourier", which is currently
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS.
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-2) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
-
------ Details --------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints
-have been replaced by harmonic bonds.
-
-A truncated version of this lipid (named "DLPC") has also been added.
-The bending stiffness of each lipid has been increased to compensate
-for the additional disorder resulting from mixing two different types
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models
-have not been carefully parameterized to reproduce the correct behavior in
-a lipid bilayer mixture.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt
deleted file mode 100644
index f4b6763524..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-WARNING:
-
-   This is not a realistic simulation of proteins in a lipid membrane.  This
-example was only intented to be a technical demonstration to show how to
-combine totally different kinds of coarse-grained molecules (with different
-kinds of force-fields) together in the same simulation in LAMMPS.  Tuning the
-force-field parameters to get realistic results was not the goal.  I did
-not take the extra time to do this.  If you have suggestions for changes,
-please email me (jewett.aij at gmail dot com).
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh
deleted file mode 100755
index 29958f73a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh
deleted file mode 100755
index ee7d9efdd7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 2e510ebd9e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,233 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6 = 0.8)
-
-  4HelixInsideOut.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 4.8 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 4.8 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  4.8
-  }
-
-
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
-    # parameters.  (This corresponds to the "AUF2" model from the
-    # Bellesia et. al 2010 paper.)
-
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index 38b1b48f88..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6.0 = 0.8)
-
-  4SheetBarrel.scale(0.8)
-  4HelixBundle.scale(0.8)
-  4HelixBundleLoose.scale(0.8)
-  4HelixInsideOutLoose.scale(0.8)
-  4HelixPlanar.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 24be50aced..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,196 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 1158a9cf75..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index e7f0fe462e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt
deleted file mode 100644
index 3e521b0f90..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt
+++ /dev/null
@@ -1,178 +0,0 @@
-# Description:
-
-# This example shows how to put a protein (inclusion) in a 
-# lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-
-# Note:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-
-
-import "CGLipidBr2005.lt"
-
-using namespace CGLipidBr2005
-
-# The "= new random" syntax chooses one of several molecules at random
-
-lipids = new random([DPPC, DLPC], [0.5,0.5], 1234)    #"1234"=random_seed
-                    [13].move(7.5,    0,     0)
-                    [15].move(3.75, 6.49519, 0)  # <-- hexagonal lattice
-                     [2].rot(180, 1, 0, 0)       # <-- 2 monolayers
-
-# Move all the lipds up to the center of the box
-
-lipids[*][*][*].move(0,0,75.0)
-
-
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied. (Check by visualising in VMD.)
-
-
-write_once("Data Boundary") {                                        
-  0        97.5         xlo xhi
-  0        97.42785792  ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    15 rows     (each row is aligned with the x-axis)
-#    13 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 7.5 Angstroms.
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    13 * 7.5 Angstroms           in the X direction
-#    15 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-
-
-
-
-
-
-
-# ------------------- protein inclusion ---------------------
-
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-protein = new 4HelixInsideOut
-
-protein.move(45.0, 25.98076211, 75.0)
-
-
-# Delete a hole in the membrane to create space for the protein.
-# (In the future moltemplate will be able to avoid occlusion automatically.)
-
-
-delete lipids[4][2][*]
-delete lipids[6][2][*]
-delete lipids[3-6][3][*]
-delete lipids[3-5][4][*]
-delete lipids[2-5][5][*]
-delete lipids[2][6][*]
-delete lipids[4][6][*]
-
-
-# -------- interactions between protein and lipids ----------
-
-# Note: All atom types must include the full path (the name of
-# the namespace which defined them as well as the atom type name).
-# (This is because we are no longer inside that namespace.)
-
-
-write_once("In Settings") {
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  However this is not possible some 
-  # for atoms (such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction).  Lorentz-Berthelot mixing 
-  # rules do not make sense for these atoms so we must explicitly 
-  # define their interaction with all other atoms.
-
-  #                  i                      j                   pairstylename                  eps   sig K L
-
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-  # We want the interactions between hydrophobic residues and atoms in
-  # the interior of the lipid to be energetically similar to the attractive
-  # interactions between hydrophobic residues. (See 1beadProtSci2010.)
-
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-
-  # We also add an artificial attractive interaction between the 
-  # turn residues of the protein and the lipid head groups in
-  # order to keep the protein upright. This might not be necessary
-  
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-
-  # Add a weak attractive interaction between hydrophilic "sL" beads 
-  # (Whose strength mimics the strength of interaction between tail beads
-  #  in the lipid.  This was absent from the original protein model.
-  #  However without some kind of weak attraction between residues,
-  #  the negative pressure in the interior of the bilayer membrane 
-  #  allways pulls the protein apart.  Recall that in the membrane,
-  #  the hydrophobic beads in the protein will face outwards towards the lipid
-  #  tails leaving the hydrophilic amino acids of the protein in the interior.
-  #  In reality, these polar groups form hydrogen bonds with each other.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.3286 6.0 0.4 -1
-
-  # However these hydrophilic amino acids are not attrected to 
-  # the bilayer interior.
-
-  pair_coeff @atom:CGLipidBr2005/int   @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail  @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-
-}
-
-
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
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-1105 22.1 -0.0080024619498 -0.0205509041723
-1106 22.12 -0.00759200110698 -0.0204952136871
-1107 22.14 -0.00718265206222 -0.0204397242155
-1108 22.16 -0.00677441080431 -0.0203844348517
-1109 22.18 -0.00636727334011 -0.0203293446947
-1110 22.2 -0.00596123569445 -0.0202744528484
-1111 22.22 -0.00555629391005 -0.0202197584216
-1112 22.24 -0.00515244404737 -0.0201652605278
-1113 22.26 -0.00474968218459 -0.0201109582853
-1114 22.28 -0.00434800441746 -0.0200568508172
-1115 22.3 -0.00394740685922 -0.0200029372512
-1116 22.32 -0.00354788564052 -0.0199492167196
-1117 22.34 -0.0031494369093 -0.0198956883597
-1118 22.36 -0.00275205683071 -0.0198423513132
-1119 22.38 -0.00235574158704 -0.0197892047262
-1120 22.4 -0.00196048737759 -0.0197362477497
-1121 22.42 -0.00156629041861 -0.0196834795391
-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min
deleted file mode 100644
index 9e1ccb360a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min
+++ /dev/null
@@ -1,35 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt
deleted file mode 100644
index cbf76ac2db..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt
+++ /dev/null
@@ -1,66 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_min.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-#minimize 1.0e-5 1.0e-7 500 2000
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#        (for the "epsilon" used by the coarse-grained lipid), and
-#       to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein)
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt
deleted file mode 100644
index 05f533339f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt
+++ /dev/null
@@ -1,71 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-#
-# -------- LAMMPS REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       500000
-
-run           50000000
-
-
-write_data   system_after_nvt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt
deleted file mode 100644
index f8f542e77e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt
+++ /dev/null
@@ -1,33 +0,0 @@
-Note:
-   This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then copy the code
-in the "additional_lammps_code" directory into your LAMMPS "src" directory
-and recompile LAMMPS.
-
------ Description --------
-
-This example contains an implementation of the DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints
-have been replaced by harmonic bonds.
-
-A truncated version of this lipid (named "DLPC") has also been added.
-Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-parameterized to reproduce the correct behavior in a lipid bilayer.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh
deleted file mode 100755
index 29958f73a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh
deleted file mode 100755
index ee7d9efdd7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
deleted file mode 100644
index aabf2bcc8f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
+++ /dev/null
@@ -1,208 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-# --- DLPC lipids ---
-#   A truncated version of the DPPC lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer/mixture.
-# (You may need to stiffen the bond-angle forces to make it behave correctly,
-#  but I did not do this here.)
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-#
-#
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    angle_style     hybrid cosine/delta # <- used in the original article
-    #angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    angle_coeff  @angle:backbone  cosine/delta  4.60086042    180 #<--  7*eps
-
-    ## Alternately, to stiffen the bond-angles, try this:
-    ##angle_coeff  @angle:backbone  cosine/delta   6.57265774   180 #<-- 10*eps
-    ##  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    ##angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # Note: You may want to use a stiffer bond-angle than the original 
-  # Brannigan&Brown 2005 paper if you want to mix two different lipids together.
-  # (The mixture of lipids introduces a great deal of disorder into the bilayer
-  #  which would not be present in a DPPC bilayer. This caused pores to form
-  #  in my simulations.  But increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
deleted file mode 100755
index 1158a9cf75..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index e7f0fe462e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt
deleted file mode 100644
index c556233c0d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt
+++ /dev/null
@@ -1,94 +0,0 @@
-# Description:
-
-# This constructs a bilayer constructed from coarse-grained DPPC lipids
-# (implicit solvent).  The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-#
-# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture
-#       in the "membrane+protein" and "vesicle" examples.
-
-
-
-
-
-
-import "CGLipidBr2005Orig.lt"
-
-using namespace CGLipidBr2005
-
-lipids = new DPPC  [32].move(7.5,    0,     0)
-                   [37].move(3.75, 6.49519, 0)
-                    [2].rot(180, 1, 0, 0)
-
-
-# Move the lipds up to the center of the box
-lipids[*][*][*].move(0,0,75.0)
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied.  We apply them below:
-#   width:  240     = 32*7.5
-#   height: 240.322 = 37*6.49519
-
-write_once("Data Boundary") {                                        
-  0        240          xlo xhi
-  0        240.322      ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-
-
-
-
-
-
-# -------------- File ends here. Only comments below.-------------------
-
-# ------------------------------------
-# ------------- COMMENTS: ------------
-# ------------------------------------
-#
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    32 rows     (each row is aligned with the x-axis)
-#    37 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5)
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    32 * 7.5 Angstroms           in the X direction
-#    37 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-# ------------------------------------
-#
-# Below I show simple ways to create a lipid bilayer:
-#
-# 1) If you just want to make lipid bilayer out of DPPC,
-#    without specifying the location of each lipid, you could use this syntax:
-#        lipids = new DPPC [32][37][2]   # 3-D array
-#    Later you can load in the coordinates of the lipds from a PDB file.
-#    Alternately you could also use a 1-dimensional array:
-#        lipids = new DPPC [2368]        # 1-D array.  Note: 2368 = 32 x 37 x 2
-#    It does not matter as long as the number of lipids is correct.
-#    Multidimensional arrays are only useful if you plan to apply independent
-#    coordinate transformations to each row and column and monolayer. See below:
-#
-# 2) Instead of loading a PDB file later, we can directly specify the location 
-#    of each DPPC lipid in the LT file itself.  For lipid bilayers, this is
-#    easy, because the bilayer structure resembles 2 planar lattices.
-#    We can use "move" commands to place each lipid, and the "rot" command
-#    to turn the lipids in one of the monolayers upside down.
-#    
-#        lipids = new DPPC [32].move(7.5,    0,     0)
-#                          [37].move(3.75, 6.49519, 0)
-#                           [2].rot(180, 1, 0, 0)
-#
-# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must
-#   replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345)
-#   Here "0.5,0.5" are the probabilities for each molecule type, and "12345"
-#   is an optional random seed.
-# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
-#                    [32].move(7.5,    0,     0)
-#                    [37].move(3.75, 6.49519, 0)
-#                     [2].rot(180, 1, 0, 0)
-#
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
-146 2.92 21661.3547409 89062.9145204
-147 2.94 19956.9338374 81499.6244039
-148 2.96 18396.7906059 74623.4624292
-149 2.98 16967.8589974 68367.9785194
-150 3.0 15658.3325568 62673.5329856
-151 3.02 14457.5357325 57486.5596649
-152 3.04 13355.809067 52758.912937
-153 3.06 12344.4066925 48447.2886046
-154 3.08 11415.4047444 44512.7098736
-155 3.1 10561.6194689 40920.0707567
-156 3.12 9776.5339459 37637.7301715
-157 3.14 9054.23247117 34637.1508274
-158 3.16 8389.34175838 31892.5777179
-159 3.18 7776.97821258 29380.7516608
-160 3.2 7212.7006167 27080.6538766
-161 3.22 6692.4676457 24973.2780793
-162 3.24 6212.59969004 23041.4269669
-163 3.26 5769.74452856 21269.5303734
-164 3.28 5360.84644195 19643.4826615
-165 3.3 4983.1184041 18150.4972204
-166 3.32 4634.01702836 16778.97618
-167 3.34 4311.21998136 15518.393672
-168 3.36 4012.60560869 14359.191159
-169 3.38 3736.23454428 13292.6835236
-170 3.4 3480.33310029 12310.9747549
-171 3.42 3243.27825585 11406.8822043
-172 3.44 3023.58408279 10573.8684961
-173 3.46 2819.88946345 9805.98028003
-174 3.48 2630.94697101 9097.79310596
-175 3.5 2455.61279669 8444.36177626
-176 3.52 2292.83761972 7841.17560602
-177 3.54 2141.65832756 7284.11808108
-178 3.56 2001.19050257 6769.43046025
-179 3.58 1870.62160083 6293.67891689
-180 3.6 1749.20475558 5853.72485855
-181 3.62 1636.25314534 5446.69810179
-182 3.64 1531.13487237 5069.97261409
-183 3.66 1433.26830277 4721.1445646
-184 3.68 1342.11782445 4398.01245332
-185 3.7 1257.18998347 4098.55911171
-186 3.72 1178.02996319 3820.93539003
-187 3.74 1104.21837425 3563.44536511
-188 3.76 1035.36832639 3324.53291993
-189 3.78 971.122756088 3102.76956138
-190 3.8 911.151986554 2896.84335615
-191 3.82 855.151498616 2705.54887715
-192 3.84 802.83989347 2527.77806329
-193 3.86 753.957029799 2362.51190574
-194 3.88 708.262319576 2208.81288195
-195 3.9 665.533168297 2065.81806693
-196 3.92 625.563546756 1932.73285812
-197 3.94 588.162682667 1808.82525631
-198 3.96 553.153861545 1693.42065104
-199 3.98 520.373327227 1585.89706361
-200 4.0 489.669273313 1485.68080556
-201 4.02 460.900917596 1392.24251449
-202 4.04 433.937652306 1305.09353282
-203 4.06 408.6582636 1223.78259822
-204 4.08 384.950214367 1147.89281764
-205 4.1 362.708984933 1077.03889938
-206 4.12 341.837466738 1010.86461999
-207 4.14 322.245404503 949.040505266
-208 4.16 303.848882793 891.261706073
-209 4.18 286.569853265 837.246052066
-210 4.2 270.33569919 786.732267446
-211 4.22 255.078834164 739.47833469
-212 4.24 240.736332164 695.259993326
-213 4.26 227.249586386 653.869362042
-214 4.28 214.563994495 615.113673492
-215 4.3 202.628668126 578.814112106
-216 4.32 191.396164684 544.804746089
-217 4.34 180.822239621 512.931545605
-218 4.36 170.865617553 483.051479815
-219 4.38 161.487780703 455.031686127
-220 4.4 152.652773286 428.748705595
-221 4.42 144.327020575 404.087778912
-222 4.44 136.479161479 380.942197972
-223 4.46 129.07989358 359.212708377
-224 4.48 122.101829632 338.806958688
-225 4.5 115.519364658 319.638992577
-226 4.52 109.308552789 301.628780369
-227 4.54 103.446993117 284.701786758
-228 4.56 97.9137238447 268.788571763
-229 4.58 92.6891241175 253.824422244
-230 4.6 87.7548229339 239.749011508
-231 4.62 83.0936146036 226.506084761
-232 4.64 78.6893802546 214.043168343
-233 4.66 74.5270149351 202.31130085
-234 4.68 70.5923598871 191.264784422
-235 4.7 66.8721396072 180.860954593
-236 4.72 63.353903336 171.05996726
-237 4.74 60.0259706488 161.824601429
-238 4.76 56.8773808439 153.120076496
-239 4.78 53.8978458491 144.913882966
-240 4.8 51.0777063884 137.175625538
-241 4.82 48.4078911713 129.876877635
-242 4.84 45.8798788842 122.991046476
-243 4.86 43.485662782 116.493247913
-244 4.88 41.2177176913 110.360190267
-245 4.9 39.0689692529 104.570066494
-246 4.92 37.0327652428 99.1024540566
-247 4.94 35.102848823 93.9382219092
-248 4.96 33.2733335874 89.05944408
-249 4.98 31.5386802724 84.4493193479
-250 5.0 29.8936750183 80.0920965658
-251 5.02 28.3334090704 75.9730052143
-252 5.04 26.8532598202 72.0781907976
-253 5.06 25.4488730938 68.3946547294
-254 5.08 24.116146599 64.9101983786
-255 5.1 22.8512144543 61.6133709734
-256 5.12 21.650432722 58.4934210835
-257 5.14 20.5103658787 55.5402514226
-258 5.16 19.4277741591 52.7443767307
-259 5.18 18.3996017121 50.0968845179
-260 5.2 17.4229655155 47.5893984632
-261 5.22 16.4951449988 45.2140442802
-262 5.24 15.6135723236 42.9634178757
-263 5.26 14.775823281 40.8305556374
-264 5.28 13.979608762 38.808906703
-265 5.3 13.2227667648 36.8923070701
-266 5.32 12.5032549016 35.0749554196
-267 5.34 11.8191433738 33.3513905323
-268 5.36 11.1686083831 31.7164701895
-269 5.38 10.5499259512 30.1653514539
-270 5.4 9.96146612005 28.693472236
-271 5.42 9.40168750976 27.2965340593
-272 5.44 8.86913220892 25.9704859397
-273 5.46 8.36242097742 24.7115093061
-274 5.48 7.88024874079 23.5160038893
-275 5.5 7.4213803577 22.3805745153
-276 5.52 6.98464664308 21.3020187412
-277 5.54 6.56894063048 20.2773152771
-278 5.56 6.1732140587 19.3036131423
-279 5.58 5.79647406826 18.3782215059
-280 5.6 5.43778009463 17.4986001669
-281 5.62 5.09624094585 16.6623506308
-282 5.64 4.77101205293 15.867207745
-283 5.66 4.46129288233 15.1110318537
-284 5.68 4.16632450031 14.3918014404
-285 5.7 3.88538727999 13.7076062261
-286 5.72 3.61779874199 13.0566406912
-287 5.74 3.36291152072 12.4371979973
-288 5.76 3.12011144838 11.8476642796
-289 5.78 2.8888157497 11.2865132882
-290 5.8 2.66847134042 10.7523013555
-291 5.82 2.45855322349 10.2436626676
-292 5.84 2.25856297681 9.7593048226
-293 5.86 2.06802732724 9.2980046552
-294 5.88 1.88649680546 8.85860431242
-295 5.9 1.71354447704 8.44000756375
-296 5.92 1.548764745 8.04117633127
-297 5.94 1.39177221978 7.66112742597
-298 5.96 1.24220065245 7.29892947717
-299 5.98 1.09970192753 6.9537000433
-300 6.0 0.963945111861 6.62460289254
-301 6.02 0.83461555631 6.31084544295
-302 6.04 0.711414047074 6.01167635216
-303 6.06 0.594056003831 5.72638324756
-304 6.08 0.482270721937 5.45429058822
-305 6.1 0.375800656137 5.19475765055
-306 6.12 0.274400743381 4.94717663025
-307 6.14 0.177837762511 4.71097085338
-308 6.16 0.0858897286772 4.48559308998
-309 6.18 -0.00165467948361 4.27052396409
-310 6.2 -0.0849966617872 4.06527045435
-311 6.22 -0.164327809314 3.8693644797
-312 6.24 -0.239830589745 3.68236156522
-313 6.26 -0.311678806773 3.50383958321
-314 6.28 -0.380038035049 3.33339756513
-315 6.3 -0.445066032049 3.17065458013
-316 6.32 -0.506913128135 3.0152486763
-317 6.34 -0.56572259604 2.866835881
-318 6.36 -0.621631000928 2.72508925658
-319 6.38 -0.674768532081 2.58969800863
-320 6.4 -0.725259317268 2.46036664323
-321 6.42 -0.773221720709 2.33681417085
-322 6.44 -0.818768625574 2.21877335375
-323 6.46 -0.862007701832 2.10598999469
-324 6.48 -0.90304166028 1.99822226439
-325 6.5 -0.941968493479 1.8952400656
-326 6.52 -0.978881704324 1.79682443166
-327 6.54 -1.01387052292 1.70276695755
-328 6.56 -1.04702011237 1.61286926168
-329 6.58 -1.07841176412 1.52694247655
-330 6.6 -1.10812308336 1.44480676668
-331 6.62 -1.13622816508 1.36629087245
-332 6.64 -1.1627977612 1.29123167801
-333 6.66 -1.18789943936 1.21947380239
-334 6.68 -1.21159773365 1.15086921208
-335 6.7 -1.23395428792 1.08527685416
-336 6.72 -1.25502799183 1.02256230873
-337 6.74 -1.27487511024 0.962597459596
-338 6.76 -1.2935494061 0.90526018218
-339 6.78 -1.31110225728 0.850434047748
-340 6.8 -1.32758276773 0.798008043011
-341 6.82 -1.34303787302 0.747876304295
-342 6.84 -1.35751244086 0.699937865467
-343 6.86 -1.3710493666 0.654096418865
-344 6.88 -1.38368966412 0.610260088543
-345 6.9 -1.3954725523 0.568341215144
-346 6.92 -1.40643553728 0.528256151786
-347 6.94 -1.41661449078 0.489925070364
-348 6.96 -1.42604372459 0.453271777711
-349 6.98 -1.43475606153 0.418223541087
-350 7.0 -1.44278290299 0.384710922497
-351 7.02 -1.45015429321 0.352667621378
-352 7.04 -1.45689898057 0.322030325194
-353 7.06 -1.46304447588 0.292738567537
-354 7.08 -1.46861710792 0.264734593325
-355 7.1 -1.47364207647 0.237963230734
-356 7.12 -1.47814350264 0.2123717695
-357 7.14 -1.482144477 0.187909845266
-358 7.16 -1.48566710537 0.16452932965
-359 7.18 -1.48873255248 0.142184225751
-360 7.2 -1.49136108362 0.120830568787
-361 7.22 -1.49357210429 0.100426331626
-362 7.24 -1.49538419809 0.0809313349308
-363 7.26 -1.4968151628 0.0623071617066
-364 7.28 -1.49788204479 0.044517076001
-365 7.3 -1.49860117187 0.0275259455594
-366 7.32 -1.49898818464 0.0113001682279
-367 7.34 -1.49905806636 -0.00419239808778
-368 7.36 -1.4988251715 -0.0189825020854
-369 7.38 -1.49830325295 -0.0330995625254
-370 7.4 -1.49750548803 -0.0465717286462
-371 7.42 -1.49644450327 -0.0594259376903
-372 7.44 -1.49513239812 -0.0716879696855
-373 7.46 -1.49358076759 -0.0833824996199
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diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min
deleted file mode 100644
index 6cbb92ad86..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min
+++ /dev/null
@@ -1,28 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
-#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
-#pair_write 1 2 1001 r 2.6 16.0  test_int-tail.dat i-t 0 0
-#pair_write 1 1 2573 r 2.6 16.0   test_int-int.dat i-i 0 0
-#pair_write 1 3 1001 r 2.6 16.0  test_int-head.dat i-h 0 0
-#pair_write 3 3 1001 r 2.6 16.0  test_head-head.dat h-h 0 0
-
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt
deleted file mode 100644
index ab37d34b39..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt
+++ /dev/null
@@ -1,57 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example may require additional features and bug fixes for LAMMPS.
-#   Be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 2) Unpack it
-# 3) copy the .cpp and .h files to the src folding of your lammps installation.
-# 4) Compile LAMMPS.
-#
-# (If LAMMPS complains about an "Invalid pair_style"
-#  then you made a mistake in the instructions above.)
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#       for the "epsilon" used by the coarse-grained lipid.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-#restart       1000000
-
-run           2000000
-
-write_data system_after_npt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt
deleted file mode 100644
index 63d4cde4a1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Normally, I would minimize the system and equilibrate the system at constant
-# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
-# it will generate a data file "system_after_npt.data" with reasonable
-# coordinates at that temperature and pressure.  Then we could load it now:
-#
-#read_data    system_after_npt.data
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       1000000
-
-run           1000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt
deleted file mode 100644
index c0fc605b6f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt
+++ /dev/null
@@ -1,16 +0,0 @@
------ Description --------
-
-This example contains an implementation of the DPPC lipid bilayer described in:
-"Tunable generic model for fluid bilayer membranes"
-Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-
--------------
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh
deleted file mode 100755
index 940205ff47..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh
+++ /dev/null
@@ -1,27 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-# and, after that:
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpiexec -np 4 lmp_mpi -i run.in.npt
-#or
-#mpiexec -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh
deleted file mode 100755
index 0d1c3fd00e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f tabulated_potential.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt
deleted file mode 100644
index f70bc3b753..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0}
-    pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py
deleted file mode 100755
index 7240296584..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py
+++ /dev/null
@@ -1,144 +0,0 @@
-#!/usr/bin/python2.7
-
-import os,sys
-from fractions import Fraction
-from numpy import *
-
-### PARAMETERS ###
-sigma = 1.00
-epsilon = 1.00
-
-b_hh = 0.95 * sigma
-b_ht = 0.95 * sigma
-b_tt = 1.00 * sigma
-
-r_init = 0.000001
-r_max = sigma * 3.
-r_space = 0.01
-##################
-
-### INPUTS ###
-if len(sys.argv) == 2:
-  w_cut = float(sys.argv[1])
-else:
-  w_cut = 1.6
-# 1.6 seems to be 'good' for vesicles, bilayers 1.4
-##############
-
-def WCA_energy(b, r):
-# Calculate WCA energy
-  E_pot = 0
-  val1 = math.pow((b / r), 12)
-  val2 = -math.pow((b / r), 6)
-  E_pot = 4 * epsilon * (val1 + val2 + 0.25)
-  return E_pot
-
-def WCA_forces(b, r):
-# Calculate WCA forces
-  Force = 0
-  val1 = 24 * math.pow(b, 6) / math.pow(r, 7)
-  val2 = -48 * math.pow(b, 12) / math.pow(r, 13)
-  Force = -(val1 + val2)
-  return Force
-
-def Tail_energy(b, r, r_cut):
-# Calculate extra Tail energy
-  E_pot = 0
-  if (r < r_cut):
-    E_pot = -1 * epsilon
-  else:
-    val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut))
-    E_pot = -1 * epsilon * math.pow(val1, 2)
-  return E_pot
-
-def Tail_forces(b, r, r_cut):
-  Force = 0
-  if (r < r_cut):
-    Force = 0;
-  else:
-    val1 = math.sin((math.pi * (r - r_cut)) / w_cut)
-    Force = -math.pi * val1 / (2 * w_cut)
-  return Force
-
-
-##############
-ofile = open('tabulated_potential.dat', 'w')
-tot_potential_hh = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_ht = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_tt = zeros((int(r_max / r_space) + 1, 4))
-
-# Setup up formatting & distances in all arrays
-for i in range(int(r_max / r_space)+1):
-  tot_potential_hh[:,0][i] = i+1
-  tot_potential_ht[:,0][i] = i+1
-  tot_potential_tt[:,0][i] = i+1
-for i in range(1, int(r_max / r_space)+1):
-  tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space
-  tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space
-  tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space
-tot_potential_hh[:,1][0] = r_init
-tot_potential_ht[:,1][0] = r_init
-tot_potential_tt[:,1][0] = r_init
-
-
-
-ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut)
-num = len(tot_potential_hh[:,0])
-
-### Calcaulte first potential, H-H
-ofile.write("HEAD_HEAD\n")
-r_cut = 2**Fraction('1/6') * b_hh
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i])
-  tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte second potential, H-T
-ofile.write("HEAD_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_ht
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i])
-  tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte third potential, T-T
-# Also include extra tail-tail attraction term
-ofile.write("TAIL_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_tt
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i])
-  tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i])
-
-max2 = int( (r_cut + w_cut) / r_space)
-for i in range(1, max2+1):
-  tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut)
-  tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut)
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i]))
-ofile.write("\n")
-
-
-sys.exit()
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt
deleted file mode 100644
index 64ea1785f3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt
+++ /dev/null
@@ -1,46 +0,0 @@
-# CDlipid is a lipid model from:
-# "Tunable generic model for fluid bilayer membranes"
-# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-# (Author: David Stelter, BU)
-
-CDlipid {
-  # 3-bead model of COOKE, KREMER, DESERNO
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-
-    bond_style      hybrid fene
-    angle_style     hybrid harmonic
-    pair_style      hybrid table linear 600
-    pair_modify     shift yes
-    special_bonds   lj 0.0 1.0 1.0
-
-    neigh_modify    every 1 delay 1
-    neighbor        0.3 bin
-  }
-  write_once("In Settings") {
-    pair_coeff  @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD
-    pair_coeff  @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL
-        # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.)
-    pair_coeff  @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5
-    bond_coeff  @bond:B    fene      30.0 1.5 1.0 1.0
-    angle_coeff @angle:An  harmonic  10.0 180
-  }
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:H  0.0   0.00   0.00   2.46
-    $atom:2  $mol:. @atom:T  0.0   0.00   0.00   1.51
-    $atom:3  $mol:. @atom:T  0.0   0.00   0.00   0.56
-  }
-  write("Data Bonds") {
-    $bond:b1    @bond:B   $atom:1  $atom:2
-    $bond:b2    @bond:B   $atom:2  $atom:3
-  }
-  write("Data Angles") {
-    $angle:a1   @angle:An  $atom:1   $atom:2   $atom:3
-  }
-  write_once("Data Masses") {
-    @atom:H  1.0 ## Head Bead
-    @atom:T  1.0 ## Tail Bead
-  }
-}  # CDlipid
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt
deleted file mode 100644
index 59e08aeb2b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt
+++ /dev/null
@@ -1,74 +0,0 @@
-# Description:
-
-# This constructs a bilayer constructed from coarse-grained lipids
-# (implicit solvent).  "Tunable generic model for fluid bilayer membranes"
-# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-
-
-
-import "cooke_deserno_lipid.lt"
-
-lipids = new CDlipid [32].move(1.178585,   0,     0)
-                     [37].move(0.589293, 1.02068, 0)
-                      [2].rot(180, 1, 0, 0)
-
-
-# Move the lipds up to the center of the box
-lipids[*][*][*].move(0,0,10.0)
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied.  We apply them below:
-#   width:      37.71472 = 32 * 1.05 * 2^(1/6)
-#   height:     37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2
-
-write_once("Data Boundary") {                                        
-  0        37.71472     xlo xhi
-  0        37.76516     ylo yhi
-  0        20.0         zlo zhi                                     
-}
-
-
-
-
-
-
-
-
-# -------------- File ends here. Only comments below.-------------------
-
-# ------------------------------------
-# ------------- COMMENTS: ------------
-# ------------------------------------
-#
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    32 rows     (each row is aligned with the x-axis)
-#    37 columns  (aligned at a 60 degree angle from the x axis)
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    32 * 2^(1/6)              σ  units in the X direction
-#    37 * 2^(1/6) * sqrt(3)/2  σ  units in the Y direction
-# ------------------------------------
-#
-# Below I show simple ways to create a lipid bilayer:
-#
-# 1) If you just want to make lipid bilayer out of lipids,
-#    without specifying the location of each lipid, you could use this syntax:
-#        lipids = new CDlipid [32][37][2]   # 3-D array
-#    Later you can load in the coordinates of the lipds from a PDB file.
-#    Alternately you could also use a 1-dimensional array:
-#        lipids = new CDlipid [2368]        # 1-D array.  Note: 2368 = 32x37x2
-#    It does not matter as long as the number of lipids is correct.
-#    Multidimensional arrays are only useful if you plan to apply independent
-#    coordinate transformations to each row and column and monolayer as above.
-#
-# 2) If you want to create a bilayer from a mixture of two lipids (named 
-#    "lipidA", "lipidB"), you must replace "CDlipid" in the command above with
-#       random([lipidA,lipidB],[710,1658],12345)
-#   Here "710,1658" are the number of each molecule type (must sum to 32*37*2),
-#   and "12345" is an optional random seed:
-# lipids = new random([lipidA,lipidB], [710,1658], 12345)
-#                        [32].move(1.178585,   0,     0)
-#                        [37].move(0.589293, 1.02068, 0)
-#                         [2].rot(180, 1, 0, 0)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat
deleted file mode 100644
index cd8dd4db7d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat
+++ /dev/null
@@ -1,4589 +0,0 @@
-# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc
-
-HEAD_HEAD
-N 301 R 0.000001 3.000000
-
-1 0.000001 0.000000 0.000000
-2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000
-3 0.020000 527695398062100709376.000000 316617238851043104653312.000000
-4 0.030000 4067131343850062336.000000 1626852538346708926464.000000
-5 0.040000 128831883585858496.000000 38649565183436988416.000000
-6 0.050000 8853259488081101.000000 2124782299721489152.000000
-7 0.060000 992951926207085.500000 198590391543644928.000000
-8 0.070000 156158887055179.062500 26770097065977256.000000
-9 0.080000 31453085537227.195312 4717963671829832.000000
-10 0.090000 7653019634383.599609 1020402986772367.875000
-11 0.100000 2161437410283.985352 259372665656012.125000
-12 0.110000 688699846600.110840 75130982888675.812500
-13 0.120000 242418934523.303925 24241942688387.753906
-14 0.130000 92772695554.949768 8563661551482.013672
-15 0.140000 38124343876.568542 3267817639811.164551
-16 0.150000 16658711862.666004 1332707274503.870850
-17 0.160000 7678803441.103481 575916830241.413208
-18 0.170000 3709726886.129636 261867373669.903687
-19 0.180000 1868327898.144181 124558074820.194244
-20 0.190000 976500000.999998 61675657894.736687
-21 0.200000 527649455.864879 31660345589.187614
-22 0.210000 293806260.511241 16789908645.082933
-23 0.220000 168114083.438129 9170566326.526011
-24 0.230000 98610181.495127 5145397135.359623
-25 0.240000 59169165.297856 2958842872.372237
-26 0.250000 36250908.888444 1740332628.538169
-27 0.260000 22640215.252607 1045152619.667436
-28 0.270000 14392928.420337 639854320.962319
-29 0.280000 9301695.744822 398774811.984595
-30 0.290000 6104017.717125 252682276.475626
-31 0.300000 4063098.921872 162604585.395105
-32 0.310000 2740806.847436 106159834.284035
-33 0.320000 1872013.228410 70251804.140783
-34 0.330000 1293637.623279 47082727.461649
-35 0.340000 903822.389327 31933167.708250
-36 0.350000 638028.370186 21902644.696022
-37 0.360000 454806.060338 15182681.781435
-38 0.370000 327194.054124 10630250.689058
-39 0.380000 237443.016602 7513588.353207
-40 0.390000 173734.710287 5358508.469115
-41 0.400000 128115.021129 3854188.581495
-42 0.410000 95175.694590 2794659.517251
-43 0.420000 71203.733281 2042016.387369
-44 0.430000 53626.450912 1503014.644703
-45 0.440000 40645.593596 1114014.575978
-46 0.450000 30993.690585 831193.088925
-47 0.460000 23770.248288 624115.416996
-48 0.470000 18330.617960 471472.559289
-49 0.480000 14209.942248 358228.692769
-50 0.490000 11070.674537 273695.309628
-51 0.500000 8666.076152 210220.029942
-52 0.510000 6814.633252 162286.683398
-53 0.520000 5381.995700 125892.872001
-54 0.530000 4268.136868 98116.253151
-55 0.540000 3398.163685 76810.165684
-56 0.550000 2715.696677 60388.560510
-57 0.560000 2178.071621 47673.030759
-58 0.570000 1752.840750 37783.319810
-59 0.580000 1415.206838 30058.470465
-60 0.590000 1146.130977 23999.705760
-61 0.600000 930.929708 19228.816970
-62 0.610000 758.229563 15457.682582
-63 0.620000 619.184089 12465.822566
-64 0.630000 506.884625 10083.785213
-65 0.640000 415.914818 8180.790148
-66 0.650000 342.012307 6655.493196
-67 0.660000 281.810669 5429.052488
-68 0.670000 232.641766 4439.899069
-69 0.680000 192.383722 3639.775908
-70 0.690000 159.343555 2990.725059
-71 0.700000 132.166200 2462.786676
-72 0.710000 109.763738 2032.234764
-73 0.720000 91.260139 1680.219270
-74 0.730000 75.947974 1391.717054
-75 0.740000 63.254382 1154.718549
-76 0.750000 52.714228 959.594954
-77 0.760000 43.948872 798.604206
-78 0.770000 36.649308 665.504021
-79 0.780000 30.562750 555.247832
-80 0.790000 25.481924 463.745109
-81 0.800000 21.236485 387.671861
-82 0.810000 17.686136 324.320364
-83 0.820000 14.715086 271.479665
-84 0.830000 12.227574 227.340274
-85 0.840000 10.144253 190.417955
-86 0.850000 8.399249 159.492629
-87 0.860000 6.937780 133.559247
-88 0.870000 5.714205 111.788215
-89 0.880000 4.690441 93.493410
-90 0.890000 3.834655 78.106288
-91 0.900000 3.120205 65.154867
-92 0.910000 2.524755 54.246625
-93 0.920000 2.029558 45.054564
-94 0.930000 1.618857 37.305814
-95 0.940000 1.279395 30.772315
-96 0.950000 1.000000 25.263158
-97 0.960000 0.771253 20.618297
-98 0.970000 0.585203 16.703371
-99 0.980000 0.435131 13.405424
-100 0.990000 0.315357 10.629373
-101 1.000000 0.221073 8.295079
-102 1.010000 0.148209 6.334918
-103 1.020000 0.093319 4.691763
-104 1.030000 0.053479 3.317301
-105 1.040000 0.026214 2.170635
-106 1.050000 0.009423 1.217110
-107 1.060000 0.001327 0.427337
-108 1.070000 0.000000 0.000000
-109 1.080000 0.000000 0.000000
-110 1.090000 0.000000 0.000000
-111 1.100000 0.000000 0.000000
-112 1.110000 0.000000 0.000000
-113 1.120000 0.000000 0.000000
-114 1.130000 0.000000 0.000000
-115 1.140000 0.000000 0.000000
-116 1.150000 0.000000 0.000000
-117 1.160000 0.000000 0.000000
-118 1.170000 0.000000 0.000000
-119 1.180000 0.000000 0.000000
-120 1.190000 0.000000 0.000000
-121 1.200000 0.000000 0.000000
-122 1.210000 0.000000 0.000000
-123 1.220000 0.000000 0.000000
-124 1.230000 0.000000 0.000000
-125 1.240000 0.000000 0.000000
-126 1.250000 0.000000 0.000000
-127 1.260000 0.000000 0.000000
-128 1.270000 0.000000 0.000000
-129 1.280000 0.000000 0.000000
-130 1.290000 0.000000 0.000000
-131 1.300000 0.000000 0.000000
-132 1.310000 0.000000 0.000000
-133 1.320000 0.000000 0.000000
-134 1.330000 0.000000 0.000000
-135 1.340000 0.000000 0.000000
-136 1.350000 0.000000 0.000000
-137 1.360000 0.000000 0.000000
-138 1.370000 0.000000 0.000000
-139 1.380000 0.000000 0.000000
-140 1.390000 0.000000 0.000000
-141 1.400000 0.000000 0.000000
-142 1.410000 0.000000 0.000000
-143 1.420000 0.000000 0.000000
-144 1.430000 0.000000 0.000000
-145 1.440000 0.000000 0.000000
-146 1.450000 0.000000 0.000000
-147 1.460000 0.000000 0.000000
-148 1.470000 0.000000 0.000000
-149 1.480000 0.000000 0.000000
-150 1.490000 0.000000 0.000000
-151 1.500000 0.000000 0.000000
-152 1.510000 0.000000 0.000000
-153 1.520000 0.000000 0.000000
-154 1.530000 0.000000 0.000000
-155 1.540000 0.000000 0.000000
-156 1.550000 0.000000 0.000000
-157 1.560000 0.000000 0.000000
-158 1.570000 0.000000 0.000000
-159 1.580000 0.000000 0.000000
-160 1.590000 0.000000 0.000000
-161 1.600000 0.000000 0.000000
-162 1.610000 0.000000 0.000000
-163 1.620000 0.000000 0.000000
-164 1.630000 0.000000 0.000000
-165 1.640000 0.000000 0.000000
-166 1.650000 0.000000 0.000000
-167 1.660000 0.000000 0.000000
-168 1.670000 0.000000 0.000000
-169 1.680000 0.000000 0.000000
-170 1.690000 0.000000 0.000000
-171 1.700000 0.000000 0.000000
-172 1.710000 0.000000 0.000000
-173 1.720000 0.000000 0.000000
-174 1.730000 0.000000 0.000000
-175 1.740000 0.000000 0.000000
-176 1.750000 0.000000 0.000000
-177 1.760000 0.000000 0.000000
-178 1.770000 0.000000 0.000000
-179 1.780000 0.000000 0.000000
-180 1.790000 0.000000 0.000000
-181 1.800000 0.000000 0.000000
-182 1.810000 0.000000 0.000000
-183 1.820000 0.000000 0.000000
-184 1.830000 0.000000 0.000000
-185 1.840000 0.000000 0.000000
-186 1.850000 0.000000 0.000000
-187 1.860000 0.000000 0.000000
-188 1.870000 0.000000 0.000000
-189 1.880000 0.000000 0.000000
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-178 1.770000 -0.713254 -0.789311
-179 1.780000 -0.705329 -0.795686
-180 1.790000 -0.697341 -0.801819
-181 1.800000 -0.689294 -0.807708
-182 1.810000 -0.681188 -0.813351
-183 1.820000 -0.673027 -0.818746
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-194 1.930000 -0.580339 -0.861326
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-200 1.990000 -0.528313 -0.871264
-201 2.000000 -0.519597 -0.871994
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-301 3.000000 0.000000 0.000000
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min
deleted file mode 100644
index 712eca1a76..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min
+++ /dev/null
@@ -1,25 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step pe etotal vol epair ebond eangle
-thermo          20  # time interval for printing out "thermo" data
-
-#min_style quickmin
-#min_modify dmax 0.03
-#min_style hftn
-#min_modify dmax 0.05
-minimize 1.0e-7 1.0e-9 100000 300000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt
deleted file mode 100644
index e9294a96d8..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example may require additional features and bug fixes for LAMMPS.
-#   Be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 2) Unpack it
-# 3) copy the .cpp and .h files to the src folding of your lammps installation.
-# 4) Compile LAMMPS.
-#
-# (If LAMMPS complains about an "Invalid pair_style"
-#  then you made a mistake in the instructions above.)
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep      0.01
-dump          1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        200  # time interval for printing out "thermo" data
-
-velocity all create 1.1 12345
-
-fix fxlan all langevin  1.1  1.1  50.0   48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-# Note: The temperature is 1.1*ε
-#       (ε = "epsilon" used by the coarse-grained lipid)
-# Note: The langevin damping parameter is now "50.0" in units of time
-#       (which are (m/(ε*σ^2))^(1/2) because we are using "units lj"
-#        This is grossly underdamped compared to the real system, 
-#        but it leads to more efficient sampling.)
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           1000000
-
-write_data system_after_npt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt
deleted file mode 100644
index 85c16a0b73..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt
+++ /dev/null
@@ -1,49 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# To run this simulation, you should first equilibrate the system at constant
-# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
-# it will generate a data file "system_after_npt.data" with reasonable
-# coordinates at that temperature and pressure.  Then we could load it now:
-
-read_data    system_after_npt.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      0.01
-dump          1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-velocity all create 1.1 12345
-
-fix fxlan all langevin  1.1  1.1  500.0   48279
-fix fxnve all nve
-
-# Note: The temperature is 1.1*ε
-#       (ε = "epsilon" used by the coarse-grained lipid)
-# Note: The langevin damping parameter is "500.0" in units of time
-#       (which are (m/(ε*σ^2))^(1/2) because we are using "units lj"
-#        This is grossly underdamped compared to the real system, 
-#        but it leads to more efficient sampling.)
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           20000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat
deleted file mode 100644
index cd8dd4db7d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat
+++ /dev/null
@@ -1,4589 +0,0 @@
-# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc
-
-HEAD_HEAD
-N 301 R 0.000001 3.000000
-
-1 0.000001 0.000000 0.000000
-2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000
-3 0.020000 527695398062100709376.000000 316617238851043104653312.000000
-4 0.030000 4067131343850062336.000000 1626852538346708926464.000000
-5 0.040000 128831883585858496.000000 38649565183436988416.000000
-6 0.050000 8853259488081101.000000 2124782299721489152.000000
-7 0.060000 992951926207085.500000 198590391543644928.000000
-8 0.070000 156158887055179.062500 26770097065977256.000000
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-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt
deleted file mode 100644
index c0fc605b6f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt
+++ /dev/null
@@ -1,16 +0,0 @@
------ Description --------
-
-This example contains an implementation of the DPPC lipid bilayer described in:
-"Tunable generic model for fluid bilayer membranes"
-Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-
--------------
-
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh
deleted file mode 100755
index eb3fe7089a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpiexec -np 4 lmp_mpi -i run.in.npt
-#or
-#mpiexec -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh
deleted file mode 100755
index 0d1c3fd00e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f tabulated_potential.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt
deleted file mode 100644
index f70bc3b753..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0}
-    pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py
deleted file mode 100755
index 7240296584..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py
+++ /dev/null
@@ -1,144 +0,0 @@
-#!/usr/bin/python2.7
-
-import os,sys
-from fractions import Fraction
-from numpy import *
-
-### PARAMETERS ###
-sigma = 1.00
-epsilon = 1.00
-
-b_hh = 0.95 * sigma
-b_ht = 0.95 * sigma
-b_tt = 1.00 * sigma
-
-r_init = 0.000001
-r_max = sigma * 3.
-r_space = 0.01
-##################
-
-### INPUTS ###
-if len(sys.argv) == 2:
-  w_cut = float(sys.argv[1])
-else:
-  w_cut = 1.6
-# 1.6 seems to be 'good' for vesicles, bilayers 1.4
-##############
-
-def WCA_energy(b, r):
-# Calculate WCA energy
-  E_pot = 0
-  val1 = math.pow((b / r), 12)
-  val2 = -math.pow((b / r), 6)
-  E_pot = 4 * epsilon * (val1 + val2 + 0.25)
-  return E_pot
-
-def WCA_forces(b, r):
-# Calculate WCA forces
-  Force = 0
-  val1 = 24 * math.pow(b, 6) / math.pow(r, 7)
-  val2 = -48 * math.pow(b, 12) / math.pow(r, 13)
-  Force = -(val1 + val2)
-  return Force
-
-def Tail_energy(b, r, r_cut):
-# Calculate extra Tail energy
-  E_pot = 0
-  if (r < r_cut):
-    E_pot = -1 * epsilon
-  else:
-    val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut))
-    E_pot = -1 * epsilon * math.pow(val1, 2)
-  return E_pot
-
-def Tail_forces(b, r, r_cut):
-  Force = 0
-  if (r < r_cut):
-    Force = 0;
-  else:
-    val1 = math.sin((math.pi * (r - r_cut)) / w_cut)
-    Force = -math.pi * val1 / (2 * w_cut)
-  return Force
-
-
-##############
-ofile = open('tabulated_potential.dat', 'w')
-tot_potential_hh = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_ht = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_tt = zeros((int(r_max / r_space) + 1, 4))
-
-# Setup up formatting & distances in all arrays
-for i in range(int(r_max / r_space)+1):
-  tot_potential_hh[:,0][i] = i+1
-  tot_potential_ht[:,0][i] = i+1
-  tot_potential_tt[:,0][i] = i+1
-for i in range(1, int(r_max / r_space)+1):
-  tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space
-  tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space
-  tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space
-tot_potential_hh[:,1][0] = r_init
-tot_potential_ht[:,1][0] = r_init
-tot_potential_tt[:,1][0] = r_init
-
-
-
-ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut)
-num = len(tot_potential_hh[:,0])
-
-### Calcaulte first potential, H-H
-ofile.write("HEAD_HEAD\n")
-r_cut = 2**Fraction('1/6') * b_hh
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i])
-  tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte second potential, H-T
-ofile.write("HEAD_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_ht
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i])
-  tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte third potential, T-T
-# Also include extra tail-tail attraction term
-ofile.write("TAIL_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_tt
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i])
-  tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i])
-
-max2 = int( (r_cut + w_cut) / r_space)
-for i in range(1, max2+1):
-  tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut)
-  tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut)
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i]))
-ofile.write("\n")
-
-
-sys.exit()
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt
deleted file mode 100644
index 04953c97b7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt
+++ /dev/null
@@ -1,96 +0,0 @@
-# CDlipid is a lipid model from:
-# "Tunable generic model for fluid bilayer membranes"
-# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-# (Author: David Stelter, BU)
-# 3-bead model of COOKE, KREMER, DESERNO
-#
-# In this example, there are two types of identical lipids "A" and "B".
-# The attractive interaction between the tail beads of different lipids (AB)
-# is weaker than it is for lipids of the same type (as it was in the paper).
-# (Wc = 1.3σ, instead of Wc = 1.5σ)
-
-
-CDlipids {
-  # Settings common to both lipids ("LipidA" and "LipidB")
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-
-    bond_style      hybrid fene
-    angle_style     hybrid harmonic
-    pair_style      hybrid table linear 600
-    pair_modify     shift yes
-    special_bonds   lj 0.0 1.0 1.0
-
-    neigh_modify    every 1 delay 1
-    neighbor        0.3 bin
-  }
-  write_once("In Settings") {
-    pair_coeff  @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD
-    bond_coeff  @bond:Bond    fene      30.0 1.5 1.0 1.0
-    angle_coeff @angle:An  harmonic  10.0 180
-  }
-  write_once("Data Masses") {
-    @atom:H  1.0 ## Head Bead
-  }
-
-
-  A {
-    write_once("In Settings") {
-      pair_coeff  @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL
-          # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.)
-      pair_coeff  @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5
-    }
-    write("Data Atoms") {
-      $atom:1  $mol:. @atom:../H  0.0   0.00   0.00   2.46
-      $atom:2  $mol:. @atom:T     0.0   0.00   0.00   1.51
-      $atom:3  $mol:. @atom:T     0.0   0.00   0.00   0.56
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../Bond   $atom:1  $atom:2
-      $bond:b2    @bond:../Bond   $atom:2  $atom:3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../An  $atom:1   $atom:2   $atom:3
-    }
-    write_once("Data Masses") {
-      @atom:T  1.0  ## Tail Bead
-    }
-  } # lipid "A"
-
-
-  B {
-    write_once("In Settings") {
-      pair_coeff  @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL
-          # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.)
-      pair_coeff  @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5
-    }
-    write("Data Atoms") {
-      $atom:1  $mol:. @atom:../H  0.0   0.00   0.00   2.46
-      $atom:2  $mol:. @atom:T     0.0   0.00   0.00   1.51
-      $atom:3  $mol:. @atom:T     0.0   0.00   0.00   0.56
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../Bond   $atom:1  $atom:2
-      $bond:b2    @bond:../Bond   $atom:2  $atom:3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../An  $atom:1   $atom:2   $atom:3
-    }
-    write_once("Data Masses") {
-      @atom:T  1.0  ## Tail Bead
-    }
-  } # lipid "B"
-
-
-
-  # Finally, weaken the interaction between the tail beads 
-  # belonging to different types of lipids (ie "A" and "B").
-  
-  write_once("In Settings") {
-   pair_coeff @atom:A/T @atom:B/T table tabulated_potential.dat TAIL_TAIL_Wc_1.3
-  }
-
-
-}  # CDlipids
-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt
deleted file mode 100644
index 4a35cd10de..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt
+++ /dev/null
@@ -1,73 +0,0 @@
-# Description:
-
-# This constructs a bilayer constructed from coarse-grained lipids
-# (implicit solvent).  "Tunable generic model for fluid bilayer membranes"
-# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-
-
-
-import "cooke_deserno_lipids.lt"
-
-
-# Create a random mixture of lipids of type "CDlipids/A" and "CDlipids/B"
-
-lipids = new random([CDlipids/A, CDlipids/B], [710,1658], 12345)
-                    [32].move(1.178585,   0,     0)
-                    [37].move(0.589293, 1.02068, 0)
-                     [2].rot(180, 1, 0, 0)
-
-#   Here "710,1658" are the number of each molecule type (must sum to 32*37*2),
-#   and "12345" is an optional random seed:
-
-
-
-# Move the lipds up to the center of the box
-lipids[*][*][*].move(0,0,10.0)
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied.  We apply them below:
-#   width:      37.71472 = 32 * 1.05 * 2^(1/6)
-#   height:     37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2
-
-write_once("Data Boundary") {                                        
-  0        37.71472     xlo xhi
-  0        37.76516     ylo yhi
-  0        20.0         zlo zhi                                     
-}
-
-
-
-
-
-
-
-
-# -------------- File ends here. Only comments below.-------------------
-
-# ------------------------------------
-# ------------- COMMENTS: ------------
-# ------------------------------------
-#
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    32 rows     (each row is aligned with the x-axis)
-#    37 columns  (aligned at a 60 degree angle from the x axis)
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    32 * 2^(1/6)              σ  units in the X direction
-#    37 * 2^(1/6) * sqrt(3)/2  σ  units in the Y direction
-# ------------------------------------
-#
-# Below I show simple ways to create a lipid bilayer:
-#
-# 1) If you just want to make lipid bilayer out of lipids,
-#    without specifying the location of each lipid, you could use this syntax:
-#        lipids = new CDlipid/A [32][37][2]   # 3-D array
-#    Later you can load in the coordinates of the lipds from a PDB file.
-#    Alternately you could also use a 1-dimensional array:
-#        lipids = new CDlipid/A [2368]        # 1-D array.  Note: 2368 = 32x37x2
-#    It does not matter as long as the number of lipids is correct.
-#    Multidimensional arrays are only useful if you plan to apply independent
-#    coordinate transformations to each row and column and monolayer as above.
-#
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat
deleted file mode 100644
index cd8dd4db7d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat
+++ /dev/null
@@ -1,4589 +0,0 @@
-# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc
-
-HEAD_HEAD
-N 301 R 0.000001 3.000000
-
-1 0.000001 0.000000 0.000000
-2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000
-3 0.020000 527695398062100709376.000000 316617238851043104653312.000000
-4 0.030000 4067131343850062336.000000 1626852538346708926464.000000
-5 0.040000 128831883585858496.000000 38649565183436988416.000000
-6 0.050000 8853259488081101.000000 2124782299721489152.000000
-7 0.060000 992951926207085.500000 198590391543644928.000000
-8 0.070000 156158887055179.062500 26770097065977256.000000
-9 0.080000 31453085537227.195312 4717963671829832.000000
-10 0.090000 7653019634383.599609 1020402986772367.875000
-11 0.100000 2161437410283.985352 259372665656012.125000
-12 0.110000 688699846600.110840 75130982888675.812500
-13 0.120000 242418934523.303925 24241942688387.753906
-14 0.130000 92772695554.949768 8563661551482.013672
-15 0.140000 38124343876.568542 3267817639811.164551
-16 0.150000 16658711862.666004 1332707274503.870850
-17 0.160000 7678803441.103481 575916830241.413208
-18 0.170000 3709726886.129636 261867373669.903687
-19 0.180000 1868327898.144181 124558074820.194244
-20 0.190000 976500000.999998 61675657894.736687
-21 0.200000 527649455.864879 31660345589.187614
-22 0.210000 293806260.511241 16789908645.082933
-23 0.220000 168114083.438129 9170566326.526011
-24 0.230000 98610181.495127 5145397135.359623
-25 0.240000 59169165.297856 2958842872.372237
-26 0.250000 36250908.888444 1740332628.538169
-27 0.260000 22640215.252607 1045152619.667436
-28 0.270000 14392928.420337 639854320.962319
-29 0.280000 9301695.744822 398774811.984595
-30 0.290000 6104017.717125 252682276.475626
-31 0.300000 4063098.921872 162604585.395105
-32 0.310000 2740806.847436 106159834.284035
-33 0.320000 1872013.228410 70251804.140783
-34 0.330000 1293637.623279 47082727.461649
-35 0.340000 903822.389327 31933167.708250
-36 0.350000 638028.370186 21902644.696022
-37 0.360000 454806.060338 15182681.781435
-38 0.370000 327194.054124 10630250.689058
-39 0.380000 237443.016602 7513588.353207
-40 0.390000 173734.710287 5358508.469115
-41 0.400000 128115.021129 3854188.581495
-42 0.410000 95175.694590 2794659.517251
-43 0.420000 71203.733281 2042016.387369
-44 0.430000 53626.450912 1503014.644703
-45 0.440000 40645.593596 1114014.575978
-46 0.450000 30993.690585 831193.088925
-47 0.460000 23770.248288 624115.416996
-48 0.470000 18330.617960 471472.559289
-49 0.480000 14209.942248 358228.692769
-50 0.490000 11070.674537 273695.309628
-51 0.500000 8666.076152 210220.029942
-52 0.510000 6814.633252 162286.683398
-53 0.520000 5381.995700 125892.872001
-54 0.530000 4268.136868 98116.253151
-55 0.540000 3398.163685 76810.165684
-56 0.550000 2715.696677 60388.560510
-57 0.560000 2178.071621 47673.030759
-58 0.570000 1752.840750 37783.319810
-59 0.580000 1415.206838 30058.470465
-60 0.590000 1146.130977 23999.705760
-61 0.600000 930.929708 19228.816970
-62 0.610000 758.229563 15457.682582
-63 0.620000 619.184089 12465.822566
-64 0.630000 506.884625 10083.785213
-65 0.640000 415.914818 8180.790148
-66 0.650000 342.012307 6655.493196
-67 0.660000 281.810669 5429.052488
-68 0.670000 232.641766 4439.899069
-69 0.680000 192.383722 3639.775908
-70 0.690000 159.343555 2990.725059
-71 0.700000 132.166200 2462.786676
-72 0.710000 109.763738 2032.234764
-73 0.720000 91.260139 1680.219270
-74 0.730000 75.947974 1391.717054
-75 0.740000 63.254382 1154.718549
-76 0.750000 52.714228 959.594954
-77 0.760000 43.948872 798.604206
-78 0.770000 36.649308 665.504021
-79 0.780000 30.562750 555.247832
-80 0.790000 25.481924 463.745109
-81 0.800000 21.236485 387.671861
-82 0.810000 17.686136 324.320364
-83 0.820000 14.715086 271.479665
-84 0.830000 12.227574 227.340274
-85 0.840000 10.144253 190.417955
-86 0.850000 8.399249 159.492629
-87 0.860000 6.937780 133.559247
-88 0.870000 5.714205 111.788215
-89 0.880000 4.690441 93.493410
-90 0.890000 3.834655 78.106288
-91 0.900000 3.120205 65.154867
-92 0.910000 2.524755 54.246625
-93 0.920000 2.029558 45.054564
-94 0.930000 1.618857 37.305814
-95 0.940000 1.279395 30.772315
-96 0.950000 1.000000 25.263158
-97 0.960000 0.771253 20.618297
-98 0.970000 0.585203 16.703371
-99 0.980000 0.435131 13.405424
-100 0.990000 0.315357 10.629373
-101 1.000000 0.221073 8.295079
-102 1.010000 0.148209 6.334918
-103 1.020000 0.093319 4.691763
-104 1.030000 0.053479 3.317301
-105 1.040000 0.026214 2.170635
-106 1.050000 0.009423 1.217110
-107 1.060000 0.001327 0.427337
-108 1.070000 0.000000 0.000000
-109 1.080000 0.000000 0.000000
-110 1.090000 0.000000 0.000000
-111 1.100000 0.000000 0.000000
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-
-HEAD_TAIL
-N 301 R 0.000001 3.000000
-
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-60 0.590000 1146.130977 23999.705760
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-62 0.610000 758.229563 15457.682582
-63 0.620000 619.184089 12465.822566
-64 0.630000 506.884625 10083.785213
-65 0.640000 415.914818 8180.790148
-66 0.650000 342.012307 6655.493196
-67 0.660000 281.810669 5429.052488
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-69 0.680000 192.383722 3639.775908
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-73 0.720000 91.260139 1680.219270
-74 0.730000 75.947974 1391.717054
-75 0.740000 63.254382 1154.718549
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-77 0.760000 43.948872 798.604206
-78 0.770000 36.649308 665.504021
-79 0.780000 30.562750 555.247832
-80 0.790000 25.481924 463.745109
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-83 0.820000 14.715086 271.479665
-84 0.830000 12.227574 227.340274
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-86 0.850000 8.399249 159.492629
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-
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min
deleted file mode 100644
index e6177f9937..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min
+++ /dev/null
@@ -1,21 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step pe etotal vol epair ebond eangle
-thermo          40  # time interval for printing out "thermo" data
-
-minimize 1.0e-7 1.0e-9 100000 300000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt
deleted file mode 100644
index b305e1d590..0000000000
--- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example may require additional features and bug fixes for LAMMPS.
-#   Be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 2) Unpack it
-# 3) copy the .cpp and .h files to the src folding of your lammps installation.
-# 4) Compile LAMMPS.
-#
-# (If LAMMPS complains about an "Invalid pair_style"
-#  then you made a mistake in the instructions above.)
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep      0.01
-dump          1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        200  # time interval for printing out "thermo" data
-
-velocity all create 1.1 12345
-
-fix fxlan all langevin  1.1  1.1  50.0   48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-# Note: The temperature is 1.1*ε
-#       (ε = "epsilon" used by the coarse-grained lipid)
-# Note: The langevin damping parameter is now "50.0" in units of time
-#       (which are (m/(ε*σ^2))^(1/2) because we are using "units lj"
-#        This is grossly underdamped compared to the real system, 
-#        but it leads to more efficient sampling.)
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           5000000
-
-write_data system_after_npt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt
deleted file mode 100644
index e5f1544eab..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt
+++ /dev/null
@@ -1,33 +0,0 @@
-# This directory contains examples of how to run a short simulation of a
-# coarse-grained protein-like polymer, folding in the presence and absence of
-# a chaperone (modeled as an attractive or repulsie spherical shell).
-#
-# The protein models and the chaperone models are described and used here:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-# ...and also here:
-# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
-#
-# (In the "frustrated+minichaperone" directory, the protein is
-#  placed outside the chaperone sphere, as opposed to inside.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) These examples require the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) They also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files in each directory.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt
deleted file mode 100644
index 63517aa125..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a long simulation of
-# the "frustrated" coarse-grained protein confined in a frustrated
-# coarse-grained chaperonin (R=6, h=0.475) as described in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# Note: If you want to use a "hydrophilic" chaperone (with h=0.0
-#       instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475"
-#       (at the end of "system.lt") with "CHAP_INTERIOR_H0"
-#
-# Because this process takes a long time (even with the help of the chaperone)
-# I save the data relatively infrequently.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
deleted file mode 100755
index d5ae1fe5a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
deleted file mode 100755
index 042f73a287..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index e43026ba9f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write('Data Bonds') {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write('Data Dihedrals') {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once('Data Angles By Type') {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
deleted file mode 100644
index 8266d2a898..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Chaperonin {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-    #            i       j                              epsilon sigma K L
-
-    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperonins type @atom:C
-  }
-
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
-  }
-
-} # Chaperonin
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 4c787de565..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h)
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 907732fa19..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) *
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) *
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
deleted file mode 100644
index d70ea9b1f2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-write_once("Data Boundary") {
-  0.0  20.0  xlo xhi
-  0.0  20.0  ylo yhi
-  0.0  20.0  zlo zhi
-}
-
-
-import "1beadFrustrated_variants.lt"
-import "chaperonin.lt"
-
-
-protein    = new 1beadMisfolded # (frustrated protein, misfolded conformation)
-chaperinin = new Chaperonin     # (hollow chaperonin cavity. usually immobile)
-
-
-
-# ---- Now define interactions between the atoms in the protein ----
-# ---- (named "B", "L", "N") and the atom which represents the  ----
-# ---- chaperone ("C").  These interactions are tabulated.      ----
-
-write_once("In Settings") {
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N  table  table_chaperonin_h=0.dat CH_H0
-}
-
-# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475)
-#       then replace "table_chaperonin_h=0_475.dat CH_H0.475"
-#       with "table_chaperonin_h=0.dat CH_H0"
-
-# LAMMPS has many available force field styles (and atom styles).  Here we
-# select the ones which work well for the full combine system.  (This should 
-# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt")
-
-
-write_once("In Init") {
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid table spline 360
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
deleted file mode 100644
index 675d228a90..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
+++ /dev/null
@@ -1,1188 +0,0 @@
-# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
-# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
-
-CH_H0.475
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 -0.018422088583 0.0
-2 0.005 -0.0184221525389 2.55824082873e-05
-3 0.01 -0.0184223444081 5.11654127471e-05
-4 0.015 -0.018422664195 7.67496107175e-05
-5 0.02 -0.0184231119071 0.000102335598797
-6 0.025 -0.018423687555 0.000127923973785
-7 0.03 -0.0184243911519 0.000153515332637
-8 0.035 -0.0184252227143 0.000179110272379
-9 0.04 -0.0184261822615 0.000204709390236
-10 0.045 -0.0184272698161 0.000230313283607
-11 0.05 -0.0184284854033 0.000255922550119
-12 0.055 -0.0184298290516 0.000281537787625
-13 0.06 -0.0184313007922 0.000307159594253
-14 0.065 -0.0184329006595 0.000332788568419
-15 0.07 -0.0184346286908 0.000358425308862
-16 0.075 -0.0184364849265 0.000384070414671
-17 0.08 -0.0184384694099 0.000409724485298
-18 0.085 -0.0184405821873 0.000435388120601
-19 0.09 -0.018442823308 0.000461061920867
-20 0.095 -0.0184451928244 0.000486746486835
-21 0.1 -0.0184476907918 0.000512442419724
-22 0.105 -0.0184503172686 0.00053815032126
-23 0.11 -0.018453072316 0.000563870793707
-24 0.115 -0.0184559559985 0.00058960443989
-25 0.12 -0.0184589683834 0.000615351863219
-26 0.125 -0.0184621095411 0.000641113667723
-27 0.13 -0.018465379545 0.000666890458074
-28 0.135 -0.0184687784716 0.000692682839612
-29 0.14 -0.0184723064004 0.000718491418378
-30 0.145 -0.0184759634138 0.000744316801133
-31 0.15 -0.0184797495974 0.000770159595394
-32 0.155 -0.0184836650398 0.000796020409456
-33 0.16 -0.0184877098326 0.000821899852421
-34 0.165 -0.0184918840704 0.000847798534223
-35 0.17 -0.018496187851 0.000873717065662
-36 0.175 -0.0185006212752 0.000899656058423
-37 0.18 -0.0185051844467 0.000925616125112
-38 0.185 -0.0185098774726 0.000951597879278
-39 0.19 -0.0185147004627 0.000977601935442
-40 0.195 -0.0185196535301 0.00100362890913
-41 0.2 -0.018524736791 0.00102967941688
-42 0.205 -0.0185299503645 0.00105575407632
-43 0.21 -0.018535294373 0.00108185350613
-44 0.215 -0.0185407689419 0.00110797832612
-45 0.22 -0.0185463741997 0.00113412915723
-46 0.225 -0.0185521102779 0.00116030662158
-47 0.23 -0.0185579773113 0.00118651134249
-48 0.235 -0.0185639754378 0.00121274394448
-49 0.24 -0.0185701047983 0.00123900505337
-50 0.245 -0.0185763655369 0.00126529529622
-51 0.25 -0.0185827578008 0.00129161530144
-52 0.255 -0.0185892817405 0.00131796569874
-53 0.26 -0.0185959375095 0.00134434711924
-54 0.265 -0.0186027252645 0.00137076019543
-55 0.27 -0.0186096451653 0.00139720556125
-56 0.275 -0.018616697375 0.00142368385209
-57 0.28 -0.0186238820597 0.00145019570482
-58 0.285 -0.018631199389 0.00147674175783
-59 0.29 -0.0186386495354 0.00150332265107
-60 0.295 -0.0186462326747 0.00152993902605
-61 0.3 -0.0186539489859 0.00155659152589
-62 0.305 -0.0186617986512 0.00158328079535
-63 0.31 -0.0186697818562 0.00161000748085
-64 0.315 -0.0186778987894 0.00163677223051
-65 0.32 -0.018686149643 0.00166357569418
-66 0.325 -0.018694534612 0.00169041852345
-67 0.33 -0.0187030538949 0.00171730137172
-68 0.335 -0.0187117076935 0.0017442248942
-69 0.34 -0.0187204962128 0.00177118974793
-70 0.345 -0.018729419661 0.00179819659187
-71 0.35 -0.0187384782498 0.00182524608685
-72 0.355 -0.018747672194 0.00185233889566
-73 0.36 -0.018757001712 0.00187947568307
-74 0.365 -0.0187664670253 0.00190665711585
-75 0.37 -0.0187760683587 0.0019338838628
-76 0.375 -0.0187858059405 0.00196115659479
-77 0.38 -0.0187956800024 0.00198847598479
-78 0.385 -0.0188056907793 0.00201584270792
-79 0.39 -0.0188158385095 0.00204325744145
-80 0.395 -0.0188261234348 0.00207072086484
-81 0.4 -0.0188365458004 0.00209823365979
-82 0.405 -0.0188471058549 0.00212579651027
-83 0.41 -0.0188578038501 0.00215341010252
-84 0.415 -0.0188686400416 0.00218107512514
-85 0.42 -0.0188796146882 0.00220879226907
-86 0.425 -0.0188907280523 0.00223656222766
-87 0.43 -0.0189019803997 0.00226438569667
-88 0.435 -0.0189133719996 0.00229226337435
-89 0.44 -0.0189249031249 0.00232019596142
-90 0.445 -0.0189365740519 0.00234818416114
-91 0.45 -0.0189483850604 0.00237622867935
-92 0.455 -0.0189603364338 0.00240433022447
-93 0.46 -0.0189724284589 0.00243248950756
-94 0.465 -0.0189846614263 0.00246070724235
-95 0.47 -0.0189970356299 0.00248898414528
-96 0.475 -0.0190095513675 0.00251732093553
-97 0.48 -0.0190222089403 0.00254571833504
-98 0.485 -0.0190350086531 0.00257417706858
-99 0.49 -0.0190479508144 0.00260269786377
-100 0.495 -0.0190610357364 0.00263128145108
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
deleted file mode 100644
index 2ad6d7b691..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
+++ /dev/null
@@ -1,1187 +0,0 @@
-# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
-
-CH_H0
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 8.31299178857e-07 0.0
-2 0.005 8.31311879342e-07 -5.08022586688e-09
-3 0.01 8.31349981758e-07 -1.01608369733e-08
-4 0.015 8.31413488996e-07 -1.52422186449e-08
-5 0.02 8.31502405871e-07 -2.03247562721e-08
-6 0.025 8.31616739127e-07 -2.54088353865e-08
-7 0.03 8.31756497437e-07 -3.04948417048e-08
-8 0.035 8.319216914e-07 -3.55831611709e-08
-9 0.04 8.32112333547e-07 -4.06741800058e-08
-10 0.045 8.32328438343e-07 -4.57682847516e-08
-11 0.05 8.32570022183e-07 -5.08658623183e-08
-12 0.055 8.328371034e-07 -5.59673000292e-08
-13 0.06 8.33129702263e-07 -6.10729856679e-08
-14 0.065 8.33447840983e-07 -6.61833075238e-08
-15 0.07 8.33791543713e-07 -7.12986544391e-08
-16 0.075 8.34160836552e-07 -7.64194158551e-08
-17 0.08 8.34555747546e-07 -8.15459818584e-08
-18 0.085 8.34976306696e-07 -8.66787432278e-08
-19 0.09 8.35422545957e-07 -9.18180914814e-08
-20 0.095 8.35894499243e-07 -9.69644189231e-08
-21 0.1 8.36392202433e-07 -1.0211811869e-07
-22 0.105 8.36915693374e-07 -1.07279584798e-07
-23 0.11 8.37465011883e-07 -1.12449212192e-07
-24 0.115 8.38040199757e-07 -1.17627396792e-07
-25 0.12 8.38641300774e-07 -1.22814535539e-07
-26 0.125 8.392683607e-07 -1.28011026445e-07
-27 0.13 8.39921427291e-07 -1.33217268641e-07
-28 0.135 8.40600550305e-07 -1.38433662423e-07
-29 0.14 8.41305781504e-07 -1.43660609303e-07
-30 0.145 8.42037174658e-07 -1.48898512057e-07
-31 0.15 8.42794785557e-07 -1.54147774771e-07
-32 0.155 8.43578672015e-07 -1.59408802894e-07
-33 0.16 8.44388893873e-07 -1.64682003285e-07
-34 0.165 8.45225513015e-07 -1.69967784262e-07
-35 0.17 8.46088593367e-07 -1.75266555654e-07
-36 0.175 8.46978200908e-07 -1.80578728847e-07
-37 0.18 8.4789440368e-07 -1.85904716839e-07
-38 0.185 8.48837271792e-07 -1.91244934288e-07
-39 0.19 8.49806877432e-07 -1.96599797561e-07
-40 0.195 8.50803294874e-07 -2.01969724788e-07
-41 0.2 8.51826600486e-07 -2.07355135913e-07
-42 0.205 8.52876872743e-07 -2.12756452745e-07
-43 0.21 8.5395419223e-07 -2.18174099007e-07
-44 0.215 8.55058641658e-07 -2.23608500394e-07
-45 0.22 8.56190305871e-07 -2.29060084623e-07
-46 0.225 8.57349271858e-07 -2.34529281482e-07
-47 0.23 8.5853562876e-07 -2.40016522891e-07
-48 0.235 8.59749467885e-07 -2.4552224295e-07
-49 0.24 8.60990882715e-07 -2.51046877993e-07
-50 0.245 8.62259968921e-07 -2.56590866647e-07
-51 0.25 8.63556824372e-07 -2.62154649881e-07
-52 0.255 8.64881549149e-07 -2.67738671065e-07
-53 0.26 8.66234245555e-07 -2.73343376025e-07
-54 0.265 8.67615018129e-07 -2.78969213098e-07
-55 0.27 8.69023973658e-07 -2.84616633187e-07
-56 0.275 8.70461221189e-07 -2.90286089823e-07
-57 0.28 8.71926872044e-07 -2.95978039217e-07
-58 0.285 8.73421039834e-07 -3.0169294032e-07
-59 0.29 8.74943840469e-07 -3.07431254881e-07
-60 0.295 8.76495392179e-07 -3.13193447505e-07
-61 0.3 8.7807581552e-07 -3.18979985713e-07
-62 0.305 8.79685233396e-07 -3.24791340003e-07
-63 0.31 8.8132377107e-07 -3.30627983906e-07
-64 0.315 8.82991556179e-07 -3.36490394052e-07
-65 0.32 8.84688718753e-07 -3.42379050225e-07
-66 0.325 8.86415391229e-07 -3.48294435432e-07
-67 0.33 8.88171708466e-07 -3.54237035959e-07
-68 0.335 8.89957807764e-07 -3.60207341438e-07
-69 0.34 8.91773828877e-07 -3.66205844906e-07
-70 0.345 8.93619914037e-07 -3.72233042875e-07
-71 0.35 8.95496207963e-07 -3.78289435392e-07
-72 0.355 8.97402857887e-07 -3.84375526106e-07
-73 0.36 8.99340013567e-07 -3.90491822333e-07
-74 0.365 9.01307827305e-07 -3.96638835124e-07
-75 0.37 9.0330645397e-07 -4.02817079329e-07
-76 0.375 9.05336051015e-07 -4.09027073668e-07
-77 0.38 9.07396778494e-07 -4.152693408e-07
-78 0.385 9.09488799088e-07 -4.21544407387e-07
-79 0.39 9.11612278118e-07 -4.2785280417e-07
-80 0.395 9.13767383571e-07 -4.34195066035e-07
-81 0.4 9.15954286119e-07 -4.40571732086e-07
-82 0.405 9.18173159138e-07 -4.46983345718e-07
-83 0.41 9.20424178735e-07 -4.53430454687e-07
-84 0.415 9.22707523764e-07 -4.59913611186e-07
-85 0.42 9.25023375853e-07 -4.66433371919e-07
-86 0.425 9.27371919425e-07 -4.72990298174e-07
-87 0.43 9.29753341721e-07 -4.795849559e-07
-88 0.435 9.32167832821e-07 -4.86217915785e-07
-89 0.44 9.34615585674e-07 -4.9288975333e-07
-90 0.445 9.37096796117e-07 -4.99601048932e-07
-91 0.45 9.39611662902e-07 -5.0635238796e-07
-92 0.455 9.4216038772e-07 -5.13144360835e-07
-93 0.46 9.44743175226e-07 -5.19977563112e-07
-94 0.465 9.47360233068e-07 -5.26852595561e-07
-95 0.47 9.50011771908e-07 -5.33770064252e-07
-96 0.475 9.52698005456e-07 -5.40730580635e-07
-97 0.48 9.55419150489e-07 -5.47734761627e-07
-98 0.485 9.58175426884e-07 -5.54783229699e-07
-99 0.49 9.60967057644e-07 -5.61876612959e-07
-100 0.495 9.63794268928e-07 -5.69015545241e-07
-101 0.5 9.66657290077e-07 -5.76200666196e-07
-102 0.505 9.69556353647e-07 -5.83432621378e-07
-103 0.51 9.72491695434e-07 -5.90712062337e-07
-104 0.515 9.75463554509e-07 -5.9803964671e-07
-105 0.52 9.78472173246e-07 -6.05416038315e-07
-106 0.525 9.81517797354e-07 -6.12841907243e-07
-107 0.53 9.84600675908e-07 -6.20317929954e-07
-108 0.535 9.87721061381e-07 -6.27844789373e-07
-109 0.54 9.90879209678e-07 -6.3542317499e-07
-110 0.545 9.94075380168e-07 -6.43053782955e-07
-111 0.55 9.97309835716e-07 -6.50737316177e-07
-112 0.555 1.00058284272e-06 -6.58474484431e-07
-113 0.56 1.00389467115e-06 -6.66266004455e-07
-114 0.565 1.00724559456e-06 -6.74112600053e-07
-115 0.57 1.01063589016e-06 -6.82015002204e-07
-116 0.575 1.01406583882e-06 -6.89973949166e-07
-117 0.58 1.01753572513e-06 -6.97990186581e-07
-118 0.585 1.02104583743e-06 -7.06064467589e-07
-119 0.59 1.02459646782e-06 -7.14197552934e-07
-120 0.595 1.02818791224e-06 -7.22390211075e-07
-121 0.6 1.03182047051e-06 -7.30643218304e-07
-122 0.605 1.03549444631e-06 -7.38957358854e-07
-123 0.61 1.0392101473e-06 -7.47333425021e-07
-124 0.615 1.04296788511e-06 -7.55772217275e-07
-125 0.62 1.04676797537e-06 -7.64274544386e-07
-126 0.625 1.0506107378e-06 -7.72841223537e-07
-127 0.63 1.05449649623e-06 -7.81473080451e-07
-128 0.635 1.05842557863e-06 -7.90170949513e-07
-129 0.64 1.06239831715e-06 -7.98935673896e-07
-130 0.645 1.06641504821e-06 -8.07768105686e-07
-131 0.65 1.07047611249e-06 -8.1666910601e-07
-132 0.655 1.074581855e-06 -8.25639545171e-07
-133 0.66 1.07873262514e-06 -8.34680302772e-07
-134 0.665 1.08292877671e-06 -8.43792267857e-07
-135 0.67 1.08717066799e-06 -8.52976339042e-07
-136 0.675 1.09145866179e-06 -8.62233424653e-07
-137 0.68 1.09579312546e-06 -8.71564442867e-07
-138 0.685 1.10017443099e-06 -8.80970321849e-07
-139 0.69 1.10460295501e-06 -8.90451999898e-07
-140 0.695 1.1090790789e-06 -9.0001042559e-07
-141 0.7 1.11360318878e-06 -9.09646557926e-07
-142 0.705 1.1181756756e-06 -9.19361366479e-07
-143 0.71 1.1227969352e-06 -9.29155831544e-07
-144 0.715 1.12746736833e-06 -9.39030944294e-07
-145 0.72 1.13218738073e-06 -9.48987706931e-07
-146 0.725 1.13695738317e-06 -9.59027132844e-07
-147 0.73 1.14177779154e-06 -9.6915024677e-07
-148 0.735 1.14664902685e-06 -9.79358084952e-07
-149 0.74 1.15157151534e-06 -9.89651695304e-07
-150 0.745 1.15654568852e-06 -1.00003213758e-06
-151 0.75 1.16157198322e-06 -1.01050048352e-06
-152 0.755 1.16665084166e-06 -1.02105781707e-06
-153 0.76 1.17178271153e-06 -1.0317052345e-06
-154 0.765 1.176968046e-06 -1.0424438446e-06
-155 0.77 1.18220730383e-06 -1.05327476888e-06
-156 0.775 1.18750094943e-06 -1.0641991417e-06
-157 0.78 1.19284945291e-06 -1.07521811051e-06
-158 0.785 1.19825329013e-06 -1.08633283599e-06
-159 0.79 1.20371294282e-06 -1.09754449225e-06
-160 0.795 1.20922889858e-06 -1.10885426703e-06
-161 0.8 1.21480165102e-06 -1.12026336191e-06
-162 0.805 1.22043169976e-06 -1.13177299243e-06
-163 0.81 1.22611955055e-06 -1.14338438839e-06
-164 0.815 1.23186571533e-06 -1.15509879397e-06
-165 0.82 1.23767071227e-06 -1.16691746799e-06
-166 0.825 1.24353506591e-06 -1.17884168407e-06
-167 0.83 1.24945930716e-06 -1.19087273088e-06
-168 0.835 1.25544397344e-06 -1.20301191233e-06
-169 0.84 1.26148960871e-06 -1.21526054778e-06
-170 0.845 1.26759676357e-06 -1.22761997229e-06
-171 0.85 1.27376599533e-06 -1.2400915368e-06
-172 0.855 1.27999786811e-06 -1.2526766084e-06
-173 0.86 1.2862929529e-06 -1.26537657052e-06
-174 0.865 1.29265182763e-06 -1.27819282318e-06
-175 0.87 1.29907507731e-06 -1.29112678323e-06
-176 0.875 1.30556329404e-06 -1.30417988457e-06
-177 0.88 1.31211707714e-06 -1.31735357842e-06
-178 0.885 1.31873703325e-06 -1.33064933354e-06
-179 0.89 1.32542377639e-06 -1.34406863648e-06
-180 0.895 1.33217792804e-06 -1.35761299185e-06
-181 0.9 1.33900011726e-06 -1.37128392257e-06
-182 0.905 1.34589098079e-06 -1.38508297012e-06
-183 0.91 1.35285116309e-06 -1.39901169482e-06
-184 0.915 1.3598813165e-06 -1.41307167609e-06
-185 0.92 1.36698210128e-06 -1.42726451271e-06
-186 0.925 1.37415418575e-06 -1.44159182311e-06
-187 0.93 1.38139824636e-06 -1.45605524565e-06
-188 0.935 1.38871496782e-06 -1.47065643891e-06
-189 0.94 1.39610504317e-06 -1.48539708196e-06
-190 0.945 1.40356917389e-06 -1.50027887466e-06
-191 0.95 1.41110807003e-06 -1.51530353796e-06
-192 0.955 1.41872245029e-06 -1.5304728142e-06
-193 0.96 1.42641304213e-06 -1.54578846742e-06
-194 0.965 1.4341805819e-06 -1.56125228366e-06
-195 0.97 1.44202581492e-06 -1.57686607128e-06
-196 0.975 1.44994949562e-06 -1.59263166129e-06
-197 0.98 1.45795238763e-06 -1.60855090765e-06
-198 0.985 1.46603526391e-06 -1.62462568762e-06
-199 0.99 1.47419890689e-06 -1.64085790209e-06
-200 0.995 1.48244410853e-06 -1.65724947591e-06
-201 1.0 1.4907716705e-06 -1.67380235825e-06
-202 1.005 1.49918240425e-06 -1.69051852294e-06
-203 1.01 1.50767713119e-06 -1.70739996882e-06
-204 1.015 1.51625668278e-06 -1.72444872011e-06
-205 1.02 1.52492190065e-06 -1.74166682675e-06
-206 1.025 1.53367363676e-06 -1.75905636483e-06
-207 1.03 1.54251275352e-06 -1.77661943691e-06
-208 1.035 1.5514401239e-06 -1.7943581724e-06
-209 1.04 1.56045663161e-06 -1.81227472801e-06
-210 1.045 1.56956317119e-06 -1.83037128807e-06
-211 1.05 1.57876064818e-06 -1.84865006497e-06
-212 1.055 1.58804997927e-06 -1.86711329958e-06
-213 1.06 1.59743209239e-06 -1.88576326162e-06
-214 1.065 1.60690792693e-06 -1.90460225011e-06
-215 1.07 1.61647843382e-06 -1.92363259378e-06
-216 1.075 1.62614457572e-06 -1.94285665153e-06
-217 1.08 1.63590732717e-06 -1.9622768128e-06
-218 1.085 1.64576767472e-06 -1.98189549811e-06
-219 1.09 1.65572661711e-06 -2.00171515944e-06
-220 1.095 1.66578516541e-06 -2.02173828072e-06
-221 1.1 1.67594434321e-06 -2.04196737828e-06
-222 1.105 1.68620518674e-06 -2.06240500133e-06
-223 1.11 1.69656874507e-06 -2.08305373245e-06
-224 1.115 1.70703608027e-06 -2.10391618807e-06
-225 1.12 1.71760826757e-06 -2.12499501897e-06
-226 1.125 1.72828639555e-06 -2.14629291076e-06
-227 1.13 1.73907156631e-06 -2.16781258443e-06
-228 1.135 1.74996489563e-06 -2.18955679685e-06
-229 1.14 1.76096751317e-06 -2.21152834128e-06
-230 1.145 1.77208056264e-06 -2.23373004793e-06
-231 1.15 1.78330520203e-06 -2.2561647845e-06
-232 1.155 1.79464260371e-06 -2.27883545672e-06
-233 1.16 1.80609395472e-06 -2.30174500894e-06
-234 1.165 1.8176604569e-06 -2.32489642465e-06
-235 1.17 1.82934332711e-06 -2.34829272711e-06
-236 1.175 1.84114379742e-06 -2.3719369799e-06
-237 1.18 1.85306311533e-06 -2.39583228755e-06
-238 1.185 1.86510254397e-06 -2.41998179612e-06
-239 1.19 1.87726336227e-06 -2.44438869382e-06
-240 1.195 1.88954686527e-06 -2.46905621166e-06
-241 1.2 1.90195436421e-06 -2.49398762405e-06
-242 1.205 1.91448718686e-06 -2.51918624948e-06
-243 1.21 1.92714667767e-06 -2.54465545114e-06
-244 1.215 1.93993419801e-06 -2.57039863763e-06
-245 1.22 1.95285112644e-06 -2.59641926361e-06
-246 1.225 1.96589885888e-06 -2.62272083047e-06
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-249 1.24 2.00584110541e-06 -2.7033469065e-06
-250 1.245 2.01942636933e-06 -2.73080821073e-06
-251 1.25 2.03314968614e-06 -2.75856868904e-06
-252 1.255 2.04701256117e-06 -2.78663213843e-06
-253 1.26 2.06101651889e-06 -2.81500240778e-06
-254 1.265 2.07516310312e-06 -2.84368339865e-06
-255 1.27 2.08945387733e-06 -2.87267906608e-06
-256 1.275 2.10389042492e-06 -2.90199341934e-06
-257 1.28 2.11847434944e-06 -2.93163052284e-06
-258 1.285 2.13320727493e-06 -2.96159449687e-06
-259 1.29 2.14809084615e-06 -2.99188951851e-06
-260 1.295 2.16312672891e-06 -3.02251982249e-06
-261 1.3 2.17831661033e-06 -3.053489702e-06
-262 1.305 2.19366219914e-06 -3.08480350968e-06
-263 1.31 2.209165226e-06 -3.11646565841e-06
-264 1.315 2.22482744375e-06 -3.14848062234e-06
-265 1.32 2.2406506278e-06 -3.18085293774e-06
-266 1.325 2.25663657638e-06 -3.21358720397e-06
-267 1.33 2.27278711086e-06 -3.24668808447e-06
-268 1.335 2.28910407612e-06 -3.28016030771e-06
-269 1.34 2.30558934083e-06 -3.3140086682e-06
-270 1.345 2.3222447978e-06 -3.34823802748e-06
-271 1.35 2.33907236431e-06 -3.3828533152e-06
-272 1.355 2.35607398249e-06 -3.41785953011e-06
-273 1.36 2.37325161961e-06 -3.45326174113e-06
-274 1.365 2.39060726846e-06 -3.48906508847e-06
-275 1.37 2.40814294773e-06 -3.5252747847e-06
-276 1.375 2.42586070236e-06 -3.56189611585e-06
-277 1.38 2.44376260388e-06 -3.59893444259e-06
-278 1.385 2.46185075083e-06 -3.63639520132e-06
-279 1.39 2.48012726913e-06 -3.67428390542e-06
-280 1.395 2.49859431245e-06 -3.71260614638e-06
-281 1.4 2.5172540626e-06 -3.75136759503e-06
-282 1.405 2.53610872999e-06 -3.79057400279e-06
-283 1.41 2.55516055395e-06 -3.83023120289e-06
-284 1.415 2.5744118032e-06 -3.8703451117e-06
-285 1.42 2.59386477624e-06 -3.91092172994e-06
-286 1.425 2.61352180182e-06 -3.95196714407e-06
-287 1.43 2.63338523929e-06 -3.99348752761e-06
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-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
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-27 26.0 -4.78415908407 0.0703199708131
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-271 270.0 -0.702988047855 -0.0361186847156
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-278 277.0 -0.483199387947 -0.0267175549897
-279 278.0 -0.457142740217 -0.0253968345674
-280 279.0 -0.432403495111 -0.0240827825309
-281 280.0 -0.408974899365 -0.0227755552188
-282 281.0 -0.386850083265 -0.0214752295619
-283 282.0 -0.366022138902 -0.020181805438
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-285 284.0 -0.328229494574 -0.0176152920667
-286 285.0 -0.311251455597 -0.0163418422722
-287 286.0 -0.295543747024 -0.0150745794496
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-301 300.0 -0.206529412255 0.00229409804323
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-335 334.0 -1.04525829294 0.048474714408
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-341 340.0 -1.36176515529 0.0569651443923
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-344 343.0 -1.53878331313 0.061018148454
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-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
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-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
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-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
deleted file mode 100644
index 88ff31635b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
+++ /dev/null
@@ -1,25 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0
-pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0
-pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0
-
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
deleted file mode 100644
index 01b156a2a8..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
+++ /dev/null
@@ -1,48 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.25 0.25 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50000     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		1000000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt
deleted file mode 100644
index d934e3ab6c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt
+++ /dev/null
@@ -1,38 +0,0 @@
-# This directory demonstrates how to run a long simulation of
-# the "frustrated" coarse-grained protein in the presence of one
-# or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in:
-#
-# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
-#   and earlier in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-#
-# Because this process takes a long time (even with the help of the chaperone)
-# I save the data relatively infrequently.
-#
-# Note: In the 2006 paper, only one protein and one chaperone was simulated.
-#       In this example, 8 proteins and 8 chaperones were simulated.
-#
-# Note: In this case, the chaperones appear to catalyze aggregation.
-#       This is due to an artifact in the protein model.  That model
-#       was not designed to study aggregation.  However the simulation
-#       is suitable for making pretty pictures (to show off moltemplate).
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
deleted file mode 100755
index d5ae1fe5a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
deleted file mode 100755
index 042f73a287..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index e43026ba9f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write('Data Bonds') {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write('Data Dihedrals') {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once('Data Angles By Type') {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 4c787de565..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h)
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 907732fa19..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) *
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) *
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
deleted file mode 100644
index 1d37823b7a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Minichaperone {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-
-    #            i     j        pairStyle                   eps sig K L
-
-    pair_coeff @atom:C @atom:C  lj/charmm/coul/charmm/inter 1.0 3.0 1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperones type @atom:C
-  }
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
-  }
-
-} # Minichaperone
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
deleted file mode 100644
index 8f8c37d08b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
+++ /dev/null
@@ -1,72 +0,0 @@
-write_once("Data Boundary") {
-  0.0  80.0  xlo xhi
-  0.0  80.0  ylo yhi
-  0.0  80.0  zlo zhi
-}
-
-
-import "1beadFrustrated_variants.lt"
-import "minichaperone.lt"
-
-
-# Create 8 proteins and 8 chaperones (2x2x2 array):
-# NOTE: Below I create multiple proteins and multiple chaperones
-#       to see what would happen. (I suspect nothing good.  In the
-#       2006 paper, only 1 protein and 1 chaperone were present.)
-
-
-proteins   = new 1beadUnfolded [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-chaperones = new Minichaperone [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-proteins[*][*][*].move(20,20,20)  # to avoid overlap with the chaperones
-
-
-
-#    If you only want 1 protein and 1 chaperone
-#    then replace the lines above with:
-#
-# protein   = new 1beadMisfolded
-# chaperone = new Minichaperone
-
-
-
-
-
-# ---- Now define interactions between the atoms in the protein ----
-# ---- (named "B", "L", "N") and the atom which represents the  ----
-# ---- chaperone ("c").  These interactions are tabulated.      ----
-
-write_once("In Settings") {
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B  table  table_minichaperone_h=0.6.dat CH_H0.6
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L  table  table_minichaperone_h=0.dat   CH_H0
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N  table  table_minichaperone_h=0.dat   CH_H0
-}
-
-# Note: If you want purely repulsive spheres (crowding, h=0.0)
-#       instead of an attractive "hydrophobic" chaperone (h=0.6)
-#       then replace "table_minichaperone_h=0_6.dat CH_H0_6"
-#       with "table_minichaperone_h=0.dat CH_H0"
-#       (... or just use an ordinary Lennard-Jones interaction
-#            with sigma = 6.0 and epsilon near 0.0)
-
-
-# LAMMPS has many available force field styles (and atom styles).  Here we
-# select the ones which work well for the full combine system.  (This should 
-# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt")
-
-
-write_once("In Init") {
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid table spline 360
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
-33 32.0 -5.18019452449 0.061285737258
-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
-36 35.0 -5.3561182925 0.0559095737673
-37 36.0 -5.41108023395 0.0540054798439
-38 37.0 -5.46411205346 0.0520497938726
-39 38.0 -5.51516357127 0.0500453605949
-40 39.0 -5.56418751203 0.0479951432253
-41 40.0 -5.61113962059 0.0459022180302
-42 41.0 -5.65597877221 0.0437697685824
-43 42.0 -5.69866707689 0.0416010797029
-44 43.0 -5.7391699774 0.0393995311046
-45 44.0 -5.77745634094 0.0371685907508
-46 45.0 -5.81349854393 0.034911807945
-47 46.0 -5.84727254977 0.0326328061676
-48 47.0 -5.87875797937 0.030335275675
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-51 50.0 -5.95933515063 0.0233692547166
-52 51.0 -5.98153767519 0.0210355766777
-53 52.0 -6.00140652074 0.0187025495211
-54 53.0 -6.01894429926 0.016374097773
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-56 55.0 -6.04705675953 0.0117466594146
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-58 57.0 -6.06597459526 0.00718469997761
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-60 59.0 -6.07586001075 0.00271939959245
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-63 62.0 -6.07425910291 -0.00373049957158
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-65 64.0 -6.06267566421 -0.00782194767468
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-67 66.0 -6.04310451074 -0.0117136474624
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-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
-305 304.0 -0.22564815567 0.00727681295572
-306 305.0 -0.23355355972 0.00853499227222
-307 306.0 -0.2427202365 0.00979945924997
-308 307.0 -0.253154769958 0.0110708000854
-309 308.0 -0.264864310313 0.0123495603372
-310 309.0 -0.277856531075 0.0136362402565
-311 310.0 -0.292139581459 0.0149312902659
-312 311.0 -0.307722034364 0.0162351066015
-313 312.0 -0.324612830087 0.0175480271349
-314 313.0 -0.342821215943 0.0188703273888
-315 314.0 -0.362356682012 0.0202022167596
-316 315.0 -0.383228893218 0.0215438349636
-317 316.0 -0.405447617967 0.0228952487148
-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
-323 322.0 -0.567577444555 0.0312032562068
-324 323.0 -0.59948762842 0.0326183962009
-325 324.0 -0.632816700956 0.0340409251716
-326 325.0 -0.667571710883 0.0354701474639
-327 326.0 -0.703758965776 0.0369052763923
-328 327.0 -0.741383940946 0.038345434125
-329 328.0 -0.780451188376 0.0397896518935
-330 329.0 -0.820964246018 0.0412368705304
-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
-194 193.0 -5.78835175943 -0.0365036104045
-195 194.0 -5.75072645562 -0.0387425675516
-196 195.0 -5.71087607524 -0.0409531746008
-197 196.0 -5.66883072166 -0.0431319387984
-198 197.0 -5.62462394846 -0.0452754536249
-199 198.0 -5.57829266983 -0.0473804055171
-200 199.0 -5.5298770643 -0.0494435803104
-201 200.0 -5.47942047235 -0.0514618693867
-202 201.0 -5.42696928781 -0.0534322755136
-203 202.0 -5.37257284377 -0.055351918363
-204 203.0 -5.316283293 -0.0572180396955
-205 204.0 -5.25815548345 -0.059028008202
-206 205.0 -5.19824682901 -0.0607793239895
-207 206.0 -5.13661717604 -0.0624696227052
-208 207.0 -5.0733286659 -0.0640966792879
-209 208.0 -5.00844559393 -0.0656584113417
-210 209.0 -4.94203426529 -0.0671528821253
-211 210.0 -4.87416284794 -0.0685783031513
-212 211.0 -4.80490122327 -0.0699330363936
-213 212.0 -4.7343208347 -0.0712155960973
-214 213.0 -4.66249453466 -0.0724246501921
-215 214.0 -4.58949643037 -0.0735590213066
-216 215.0 -4.51540172879 -0.0746176873849
-217 216.0 -4.44028658118 -0.0755997819067
-218 217.0 -4.3642279276 -0.0765045937139
-219 218.0 -4.28730334182 -0.0773315664459
-220 219.0 -4.20959087694 -0.0780802975905
-221 220.0 -4.13116891218 -0.0787505371538
-222 221.0 -4.0521160012 -0.0793421859574
-223 222.0 -3.97251072229 -0.0798552935693
-224 223.0 -3.89243153076 -0.0802900558785
-225 224.0 -3.81195661404 -0.0806468123209
-226 225.0 -3.73116374964 -0.0809260427693
-227 226.0 -3.65013016636 -0.0811283640964
-228 227.0 -3.56893240921 -0.0812545264246
-229 228.0 -3.48764620813 -0.0813054090744
-230 229.0 -3.4063463509 -0.0812820162266
-231 230.0 -3.32510656064 -0.0811854723104
-232 231.0 -3.24399937793 -0.081017017134
-233 232.0 -3.16309604794 -0.0807780007742
-234 233.0 -3.08246641287 -0.0804698782381
-235 234.0 -3.00217880976 -0.0800942039176
-236 235.0 -2.92229997393 -0.079652625851
-237 236.0 -2.84289494829 -0.0791468798106
-238 237.0 -2.76402699866 -0.0785787832348
-239 238.0 -2.68575753514 -0.0779502290223
-240 239.0 -2.60814603984 -0.077263179207
-241 240.0 -2.53125000097 -0.0765196585342
-242 241.0 -2.4551248533 -0.0757217479546
-243 242.0 -2.37982392531 -0.0748715780578
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-245 244.0 -2.23189723927 -0.0730231911866
-246 245.0 -2.15936722267 -0.072029424007
-247 246.0 -2.0878528491 -0.0709922838436
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-249 248.0 -1.94803768347 -0.0687970124882
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-253 252.0 -1.68230008218 -0.0639866032624
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-259 258.0 -1.32199180845 -0.0559906670036
-260 259.0 -1.26669806833 -0.0545945238457
-261 260.0 -1.21280701853 -0.0531856052829
-262 261.0 -1.1603304883 -0.0517657929031
-263 262.0 -1.1092784581 -0.0503369020679
-264 263.0 -1.05965912771 -0.0489006781451
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-268 267.0 -0.875614586172 -0.0431147225719
-269 268.0 -0.833224629688 -0.0416653370554
-270 269.0 -0.792283412613 -0.0402174469521
-271 270.0 -0.752788844664 -0.038772227232
-272 271.0 -0.714737705101 -0.0373307636499
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-275 274.0 -0.609197581934 -0.0330384111393
-276 275.0 -0.576868494182 -0.0316210185584
-277 276.0 -0.545952935658 -0.0302114504483
-278 277.0 -0.51644280357 -0.0288102485125
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-284 283.0 -0.368390598407 -0.0205980222818
-285 284.0 -0.348460763137 -0.01926326665
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-297 296.0 -0.210542490065 -0.00390092414876
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-360 359.0 -2.48521512832 0.072569481568
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
deleted file mode 100644
index d2b1ed3aaf..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
+++ /dev/null
@@ -1,988 +0,0 @@
-# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
-
-CH_H0.6
-N 981 R 3.1 8.0
-
-1 3.1 24321971157.7 2.4400451019e+12
-2 3.105 14907528428.0 1.42456746092e+12
-3 3.11 9347010266.92 8.52735030437e+11
-4 3.115 5983057175.03 5.22187648991e+11
-5 3.12 3902942155.05 3.26496996649e+11
-6 3.125 2590648415.38 2.0808159227e+11
-7 3.13 1747350825.1 1.34970444886e+11
-8 3.135 1196139798.89 88984974583.5
-9 3.14 830130182.341 59559787515.6
-10 3.145 583518174.975 40428507749.3
-11 3.15 415078797.287 27803974550.9
-12 3.155 298562827.719 19356989964.4
-13 3.16 217001769.743 13631486848.5
-14 3.165 159270305.159 9703243449.66
-15 3.17 117976881.962 6977184032.49
-16 3.175 88149161.6455 5064988683.98
-17 3.18 66402860.1298 3710042118.5
-18 3.185 50409022.6215 2740737360.59
-19 3.19 38548170.6708 2041021063.98
-20 3.195 29683036.1074 1531572773.33
-21 3.2 23007502.8905 1157631256.92
-22 3.205 17945109.6836 881028781.898
-23 3.21 14080149.2893 674921399.554
-24 3.215 11110438.2418 520266326.167
-25 3.22 8814639.75879 403443800.764
-26 3.225 7029455.47123 314636408.027
-27 3.23 5633571.16439 246714657.082
-28 3.235 4536265.59262 194464091.949
-29 3.24 3669265.83647 154044868.616
-30 3.245 2980881.1453 122610915.077
-31 3.25 2431748.15466 98039536.8272
-32 3.255 1991724.07297 78738058.3506
-33 3.26 1637603.46485 63504600.2322
-34 3.265 1351429.90872 51427172.534
-35 3.27 1119240.11293 41810074.9071
-36 3.275 930124.378436 34119886.2947
-37 3.28 775519.857832 27945597.578
-38 3.285 648676.115123 22969017.4933
-39 3.29 544248.919174 18942684.9889
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-47 3.33 147548.691578 4520688.28477
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-55 3.37 46348.8930587 1269329.84244
-56 3.375 40453.7990113 1093465.44786
-57 3.38 35370.6146686 943803.998782
-58 3.385 30979.0803706 816173.162054
-59 3.39 27177.9744013 707106.743488
-60 3.395 23881.9094124 613718.268337
-61 3.4 21018.6991377 533598.403624
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-63 3.41 16355.4608211 405427.532611
-64 3.415 14459.3541284 354266.400629
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-66 3.425 11348.9427887 271776.300627
-67 3.43 10074.9979765 238585.259865
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-73 3.46 5063.9664184 112501.9356
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-76 3.475 3646.89404446 78633.6696895
-77 3.48 3275.88403311 69954.1231906
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-979 7.99 -2.05648617073e-05 -0.00206810960966
-980 7.995 -1.0253435891e-05 -0.00205647346771
-981 8.0 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
deleted file mode 100644
index 82eaa7e158..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
+++ /dev/null
@@ -1,989 +0,0 @@
-# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True
-
-CH_H0
-N 981 R 3.1 8.0
-
-1 3.1 24322007640.7 2.44004657299e+12
-2 3.105 14907558394.3 1.42456861215e+12
-3 3.11 9347035105.18 8.52735941633e+11
-4 3.115 5983077933.86 5.22188377701e+11
-5 3.12 3902959636.31 3.26497584961e+11
-6 3.125 2590663239.27 2.08082071378e+11
-7 3.13 1747363476.38 1.34970838198e+11
-8 3.135 1196150660.14 88985299862.7
-9 3.14 830139558.184 59560058382.9
-10 3.145 583526310.01 40428734750.9
-11 3.15 415085889.414 27804165925.8
-12 3.155 298569038.21 19357152203.7
-13 3.16 217007230.904 13631625105.8
-14 3.165 159275126.218 9703361847.17
-15 3.17 117981153.625 6977285889.84
-16 3.175 88152959.6539 5065076691.93
-17 3.18 66406248.0614 3710118471.36
-18 3.185 50412054.1061 2740803858.1
-19 3.19 38550891.1571 2041079190.29
-20 3.195 29685484.2812 1531623758.63
-21 3.2 23009711.8183 1157676125.86
-22 3.205 17947107.7408 881068391.885
-23 3.21 14081960.9175 674956471.214
-24 3.215 11112084.5698 520297467.685
-25 3.22 8816139.11379 403471527.483
-26 3.225 7030823.80219 314661158.279
-27 3.23 5634822.39381 246736805.049
-28 3.235 4537411.91017 194483958.161
-29 3.24 3670317.94503 154062728.557
-30 3.245 2981848.4679 122627006.268
-31 3.25 2432639.00923 98054064.6797
-32 3.255 1992545.82032 78751201.0309
-33 3.26 1638362.63452 63516512.707
-34 3.265 1352132.30623 51437989.9558
-35 3.27 1119890.91156 41819915.4536
-36 3.275 930728.197936 34128853.5593
-37 3.28 776080.832192 27953782.5881
-38 3.285 649197.950984 22976500.4202
-39 3.29 544734.946388 18949536.6006
-40 3.295 458443.200409 15679580.461
-41 3.3 386931.981432 13014984.83
-42 3.305 327484.882814 10836296.983
-43 3.31 277917.684205 9049049.63384
-44 3.315 236467.817902 7578247.52911
-45 3.32 201708.057716 6364132.2427
-46 3.325 172478.852825 5358914.96458
-47 3.33 147835.073691 4524245.63494
-48 3.335 127003.943407 3829244.63171
-49 3.34 109351.684422 3248966.03768
-50 3.345 94356.982001 2763193.35086
-51 3.35 81589.7991199 2355492.28163
-52 3.355 70694.4075656 2012463.12085
-53 3.36 61375.7524283 1723148.60489
-54 3.365 53388.4609277 1478563.37272
-55 3.37 46527.9558627 1271318.83571
-56 3.375 40623.2494805 1095323.17118
-57 3.38 35531.0832305 945540.660872
-58 3.385 31131.1487289 817798.059995
-59 3.39 27322.1798598 708628.354433
-60 3.395 24018.7487675 615144.330958
-61 3.4 21148.6321858 534935.990585
-62 3.405 18650.6411473 465987.08561
-63 3.41 16472.8281676 406607.038172
-64 3.415 14571.00272 355375.264352
-65 3.42 12907.4991276 311095.530355
-66 3.425 11450.1516342 272758.442538
-67 3.43 10171.439929 239510.549012
-68 3.435 9047.7752383 210628.82877
-69 3.44 8058.90260095 185499.581541
-70 3.445 7187.39938846 163600.920836
-71 3.45 6418.25372556 144488.223969
-72 3.455 5738.50938334 127782.014261
-73 3.46 5136.9660889 113157.848128
-74 3.465 4603.92612777 100337.85845
-75 3.47 4130.97969454 89083.6690543
-76 3.475 3710.8227393 79190.4466465
-77 3.48 3337.10211855 70481.8981958
-78 3.485 3004.28373073 62806.0557792
-79 3.49 2707.54003568 56031.718535
-80 3.495 2442.65394998 50045.4440029
-81 3.5 2205.93660145 44748.9996316
-82 3.505 1994.15683268 40057.2004294
-83 3.51 1804.48068152 35896.0712099
-84 3.515 1634.41934741 32201.2821773
-85 3.52 1481.78438725 28916.8150767
-86 3.525 1344.64907977 25993.8241582
-87 3.53 1221.31506159 23389.6620133
-88 3.535 1110.28347503 21067.0451721
-89 3.54 1010.22998333 18993.3383579
-90 3.545 919.9831055 17139.9396418
-91 3.55 838.505404885 15481.7515237
-92 3.555 764.877134293 13996.7253013
-93 3.56 698.281998657 12665.4680354
-94 3.565 637.994745566 11470.9030593
-95 3.57 583.370335637 10397.9763514
-96 3.575 533.834480178 9433.40224818
-97 3.58 488.875363677 8565.44294671
-98 3.585 448.036394307 7783.71706925
-99 3.59 410.909847488 7079.03325566
-100 3.595 377.131286207 6443.24533767
-101 3.6 346.374657747 5869.126147
-102 3.605 318.34798013 5350.25743201
-103 3.61 292.789543287 4880.93371692
-104 3.615 269.464560006 4456.07824337
-105 3.62 248.162210353 4071.16939457
-106 3.625 228.693030668 3722.17622503
-107 3.63 210.886604667 3405.5019084
-108 3.635 194.589519671 3117.93407879
-109 3.64 179.663555764 2856.60118023
-110 3.645 165.984079802 2618.93405823
-111 3.65 153.438619766 2402.63212994
-112 3.655 141.925598023 2205.6335579
-113 3.66 131.353204775 2026.08892777
-114 3.665 121.638395266 1862.33799643
-115 3.67 112.705996374 1712.88913275
-116 3.675 104.487909965 1576.40112248
-117 3.68 96.9224019089 1451.66705065
-118 3.685 89.9534670245 1337.6000114
-119 3.69 83.5302613658 1233.22042683
-120 3.695 77.6065942935 1137.6447839
-121 3.7 72.1404736708 1050.07562216
-122 3.705 67.0936983024 969.792625804
-123 3.71 62.431492423 896.144691745
-124 3.715 58.1221776441 828.54286083
-125 3.72 54.1368782948 766.454013201
-126 3.725 50.4492565603 709.395240693
-127 3.73 47.0352742263 656.928819585
-128 3.735 43.8729782026 608.65771617
-129 3.74 40.9423073113 564.221565572
-130 3.745 38.2249181088 523.293071279
-131 3.75 35.7040277571 485.57477893
-132 3.755 33.3642721761 450.796183363
-133 3.76 31.1915779041 418.711132572
-134 3.765 29.1730462649 389.095496464
-135 3.77 27.296848588 361.745071901
-136 3.775 25.5521313672 336.473698771
-137 3.78 23.9289303577 313.111564661
-138 3.785 22.4180927206 291.503678217
-139 3.79 21.0112064166 271.508493474
-140 3.795 19.7005361332 252.996669413
-141 3.8 18.4789651059 235.849950713
-142 3.805 17.3399422592 219.960157211
-143 3.81 16.2774341511 205.228270919
-144 3.815 15.2858812611 191.563610676
-145 3.82 14.3601582029 178.88308554
-146 3.825 13.4955374911 167.110519006
-147 3.83 12.6876565243 156.176036954
-148 3.835 11.9324874825 146.015512988
-149 3.84 11.2263098661 136.570065484
-150 3.845 10.5656854316 127.785601256
-151 3.85 9.94743530166 119.612401285
-152 3.855 9.36861904981 112.004744426
-153 3.86 8.82651557999 104.920565393
-154 3.865 8.31860563683 98.3211437563
-155 3.87 7.84255579999 92.1708209642
-156 3.875 7.39620382887 86.4367427306
-157 3.88 6.97754523696 81.0886243871
-158 3.885 6.58472098661 76.0985370389
-159 3.89 6.21600620515 71.4407125773
-160 3.895 5.86979983242 67.0913657925
-161 3.9 5.54461511838 63.0285320059
-162 3.905 5.23907089671 59.2319187891
-163 3.91 4.95188356739 55.6827704829
-164 3.915 4.68185972707 52.3637443466
-165 3.92 4.42788939186 49.2587972858
-166 3.925 4.18893976204 46.353082203
-167 3.93 3.96404948281 43.6328531095
-168 3.935 3.75232335915 41.0853782151
-169 3.94 3.55292748687 38.6988602882
-170 3.945 3.36508476491 36.4623636443
-171 3.95 3.18807075749 34.3657471793
-172 3.955 3.021209877 32.3996029206
-173 3.96 2.86387186138 30.5551996145
-174 3.965 2.71546852189 28.8244309147
-175 3.97 2.57545073925 27.1997677761
-176 3.975 2.44330568809 25.6742146917
-177 3.98 2.31855427126 24.2412694474
-178 3.985 2.20074874724 22.8948860937
-179 3.99 2.08947053515 21.6294408646
-180 3.995 1.98432818342 20.4397007945
-181 4.0 1.88495548901 19.3207948084
-182 4.005 1.79100975549 18.2681870794
-183 4.01 1.70217017901 17.2776524655
-184 4.015 1.61813635232 16.3452538542
-185 4.02 1.53862687753 15.467321259
-186 4.025 1.4633780794 14.6404325234
-187 4.03 1.3921428113 13.8613955037
-188 4.035 1.32468934683 13.1272316094
-189 4.04 1.26080035064 12.435160592
-190 4.045 1.20027192224 11.7825864834
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-981 8.0 0.0 0.0
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
deleted file mode 100644
index 0cde82b1f5..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
+++ /dev/null
@@ -1,24 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
-pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
-pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
deleted file mode 100644
index d28f48dd88..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.25 0.25 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          5000     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		1000000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt
deleted file mode 100644
index 7b02e02a32..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt
+++ /dev/null
@@ -1,29 +0,0 @@
-# This directory demonstrates how to run a short simulation of
-# the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# During this short simulation (run_short_sim.nvt.in) the protein evolves
-# from an unfolded initial conformation to a misfolded conformation.
-# (Visualize using VMD.  Note: It can take hundreds of millions of
-#  timesteps to escape from this conformation and reach the folded state.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
deleted file mode 100755
index 6c5417239b..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-# -----------------------------------
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min              # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run_short_sim.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
deleted file mode 100755
index 042f73a287..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index 074b55c735..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 907732fa19..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) *
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) *
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
deleted file mode 100644
index a27595559e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "1beadFrustrated_variants.lt"
-
-
-protein  =  new 1beadUnfolded
-
-
-
-# Note: The protein begins in an "Unfolded" conformation.  If instead
-#       you want it to begin in the folded or misfolded conformations use:
-# protein  =  new 1beadFrustrated   # or
-# protein  =  new 1beadMisfolded
-
-
-
-# ("27.0" is the length of the protein when maximally extended)
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
-33 32.0 -5.18019452449 0.061285737258
-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
-36 35.0 -5.3561182925 0.0559095737673
-37 36.0 -5.41108023395 0.0540054798439
-38 37.0 -5.46411205346 0.0520497938726
-39 38.0 -5.51516357127 0.0500453605949
-40 39.0 -5.56418751203 0.0479951432253
-41 40.0 -5.61113962059 0.0459022180302
-42 41.0 -5.65597877221 0.0437697685824
-43 42.0 -5.69866707689 0.0416010797029
-44 43.0 -5.7391699774 0.0393995311046
-45 44.0 -5.77745634094 0.0371685907508
-46 45.0 -5.81349854393 0.034911807945
-47 46.0 -5.84727254977 0.0326328061676
-48 47.0 -5.87875797937 0.030335275675
-49 48.0 -5.90793817411 0.0280229658805
-50 49.0 -5.93480025113 0.0256996775336
-51 50.0 -5.95933515063 0.0233692547166
-52 51.0 -5.98153767519 0.0210355766777
-53 52.0 -6.00140652074 0.0187025495211
-54 53.0 -6.01894429926 0.016374097773
-55 54.0 -6.03415755288 0.0140541558448
-56 55.0 -6.04705675953 0.0117466594146
-57 56.0 -6.05765632981 0.00945553674764
-58 57.0 -6.06597459526 0.00718469997761
-59 58.0 -6.07203378786 0.00493803637051
-60 59.0 -6.07586001075 0.00271939959245
-61 60.0 -6.07748320034 0.000532601003776
-62 61.0 -6.07693707962 -0.00161859899905
-63 62.0 -6.07425910291 -0.00373049957158
-64 63.0 -6.06949039207 -0.00579946791801
-65 64.0 -6.06267566421 -0.00782194767468
-66 65.0 -6.05386315117 -0.00979446715893
-67 66.0 -6.04310451074 -0.0117136474624
-68 67.0 -6.03045472992 -0.0135762103679
-69 68.0 -6.01597202036 -0.0153789860691
-70 69.0 -5.99971770618 -0.0171189206741
-71 70.0 -5.98175610439 -0.0187930834719
-72 71.0 -5.9621543982 -0.0203986739443
-73 72.0 -5.9409825034 -0.0219330285036
-74 73.0 -5.91831292823 -0.0233936269399
-75 74.0 -5.89422062685 -0.0247780985587
-76 75.0 -5.86878284696 -0.0260842279959
-77 76.0 -5.84207897162 -0.0273099606906
-78 77.0 -5.81419035593 -0.0284534080045
-79 78.0 -5.78520015867 -0.0295128519729
-80 79.0 -5.7551931694 -0.0304867496727
-81 80.0 -5.72425563141 -0.0313737371989
-82 81.0 -5.6924750609 -0.0321726332348
-83 82.0 -5.65994006273 -0.0328824422092
-84 83.0 -5.62674014332 -0.0335023570292
-85 84.0 -5.59296552097 -0.0340317613814
-86 85.0 -5.55870693409 -0.0344702315961
-87 86.0 -5.52405544786 -0.0348175380654
-88 87.0 -5.48910225957 -0.0350736462148
-89 88.0 -5.45393850338 -0.0352387170203
-90 89.0 -5.41865505462 -0.0353131070729
-91 90.0 -5.38334233438 -0.0352973681855
-92 91.0 -5.34809011465 -0.0351922465446
-93 92.0 -5.31298732458 -0.0349986814067
-94 93.0 -5.27812185824 -0.034717803342
-95 94.0 -5.24358038438 -0.0343509320285
-96 95.0 -5.2094481586 -0.0338995736008
-97 96.0 -5.17580883839 -0.0333654175598
-98 97.0 -5.14274430152 -0.0327503332496
-99 98.0 -5.11033446814 -0.0320563659092
-100 99.0 -5.07865712698 -0.0312857323082
-101 100.0 -5.04778776623 -0.0304408159764
-102 101.0 -5.01779940929 -0.0295241620384
-103 102.0 -4.98876245596 -0.0285384716647
-104 103.0 -4.96074452928 -0.0274865961525
-105 104.0 -4.93381032851 -0.0263715306507
-106 105.0 -4.90802148862 -0.0251964075427
-107 106.0 -4.88343644644 -0.0239644895038
-108 107.0 -4.86011031397 -0.0226791622487
-109 108.0 -4.83809475914 -0.0213439269874
-110 109.0 -4.81743789414 -0.0199623926068
-111 110.0 -4.79818417182 -0.0185382675969
-112 111.0 -4.78037429015 -0.0170753517415
-113 112.0 -4.76404510526 -0.0155775275918
-114 113.0 -4.74922955293 -0.0140487517461
-115 114.0 -4.73595657904 -0.0124930459538
-116 115.0 -4.7242510789 -0.0109144880672
-117 116.0 -4.71413384576 -0.00931720286182
-118 117.0 -4.70562152846 -0.00770535274772
-119 118.0 -4.69872659855 -0.00608312839491
-120 119.0 -4.69345732669 -0.00445473929448
-121 120.0 -4.6898177686 -0.00282440427898
-122 121.0 -4.68780776044 -0.00119634202478
-123 122.0 -4.68742292374 0.000425238440527
-124 123.0 -4.68865467977 0.0020361472029
-125 124.0 -4.69149027336 0.00363222287571
-126 125.0 -4.69591280613 0.00520934194008
-127 126.0 -4.70190127895 0.0067634279891
-128 127.0 -4.70943064365 0.00829046085365
-129 128.0 -4.71847186379 0.00978648558781
-130 129.0 -4.72899198423 0.0112476212922
-131 130.0 -4.74095420961 0.0126700697544
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-265 264.0 -0.944164356669 -0.0442689966762
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-271 270.0 -0.702988047855 -0.0361186847156
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-273 272.0 -0.633461588675 -0.0334099162773
-274 273.0 -0.600726436882 -0.0320611067354
-275 274.0 -0.569337829756 -0.0307169306269
-276 275.0 -0.539290837348 -0.0293779664649
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-278 277.0 -0.483199387947 -0.0267175549897
-279 278.0 -0.457142740217 -0.0253968345674
-280 279.0 -0.432403495111 -0.0240827825309
-281 280.0 -0.408974899365 -0.0227755552188
-282 281.0 -0.386850083265 -0.0214752295619
-283 282.0 -0.366022138902 -0.020181805438
-284 283.0 -0.346484195932 -0.0188952082997
-285 284.0 -0.328229494574 -0.0176152920667
-286 285.0 -0.311251455597 -0.0163418422722
-287 286.0 -0.295543747024 -0.0150745794496
-288 287.0 -0.28110034735 -0.0138131627512
-289 288.0 -0.267915605017 -0.0125571937823
-290 289.0 -0.255984293962 -0.011306220639
-291 290.0 -0.245301665026 -0.0100597421363
-292 291.0 -0.235863493049 -0.00881721220956
-293 292.0 -0.22766611948 -0.00757804447631
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-296 295.0 -0.210491466861 -0.00387434552992
-297 296.0 -0.207233261801 -0.00264212363344
-298 297.0 -0.205207221373 -0.00140989604849
-299 298.0 -0.204413713408 -0.00017693717569
-300 299.0 -0.204853834414 0.0010574838751
-301 300.0 -0.206529412255 0.00229409804323
-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
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-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
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-324 323.0 -0.59948762842 0.0326183962009
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-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
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-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
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-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
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-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
deleted file mode 100644
index 185d03cf15..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.25 0.25 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50      #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-# Just run it long enough for it to collapse (not fold)
-# (If you need to run it longer, then dump trajectory data less frequently.)
-run		50000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt
deleted file mode 100644
index fd7c2ba7d1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a short simulation of
-# the "unfrustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# In this example, the protein is placed inside a repulsive sphere
-# of radius 6.0 sigma which confines its motion.
-# (This sphere is sometimes called the "chaperonin", because
-#  we were using it to model the crude behavior of a chaperonin cavity.)
-#
-# During this short simulation (run.in.nvt) the protein evolves
-# from an unfolded initial conformation to the folded state.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
deleted file mode 100755
index 042f73a287..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
deleted file mode 100644
index 0dc1f5dd05..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
+++ /dev/null
@@ -1,255 +0,0 @@
-# This file defines a pair of coarse-grained protein models used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadUnfrustrated {
-
-  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
-    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
-    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
-    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
-    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
-    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
-    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
-    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
-    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
-    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
-    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
-    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
-    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
-    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
-    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
-    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
-    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
-    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
-    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
-    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
-    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
-    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
-    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
-    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
-    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
-    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
-    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
-  }
-
-  # bond-ID   bond-Type       atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-  #
-  #          Note that some quartets of atoms are listed because their
-  #          potentials contain multiple terms in the Fourier expansion.
-  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
-  #
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
-  #       parameters.  I'm hoping this will be fixed eventually.
-
-  write_once("In Settings") {
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
-    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
-    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
-    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
-    # Correct version:
-    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
-    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
-    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
-    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadUnfrustrated" protein model ---
-    # ---             (These can be overridden later.)              ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadUnfrustrated
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
deleted file mode 100644
index cbc8fe217c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "1beadUnfrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadUnfolded inherits 1beadUnfrustrated {
-
-  # This molecule "inherits" all of its features from "1beadUnfrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
deleted file mode 100644
index 8266d2a898..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Chaperonin {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-    #            i       j                              epsilon sigma K L
-
-    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperonins type @atom:C
-  }
-
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
-  }
-
-} # Chaperonin
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 4c787de565..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h)
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
deleted file mode 100644
index d8781c26f5..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-write_once("Data Boundary") {
-  0.0  20.0  xlo xhi
-  0.0  20.0  ylo yhi
-  0.0  20.0  zlo zhi
-}
-
-
-import "chaperonin.lt"
-import "1beadUnfrustrated_variants.lt"
-
-
-chaperinin = new Chaperonin     # (hollow chaperonin, encloses protein)
-protein    = new 1beadUnfolded  # (unfolded conformation, unfrustrated protein)
-
-
-
-# Now define interactions between the "c" atom in the 
-# chaperone and the "B", "L", "N" atoms in the protein:
-
-write_once("In Settings") {
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N  table  table_chaperonin_h=0.dat CH_H0
-  # Note: In this example, the chaperone is playing the role of a repulsive wall
-  # (confinement). To use a sticky chaperonin, replace the first line with this:
-  # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
-}
-
-
-
-# LAMMPS has many available force field styles (and atom styles). 
-# Here, we pick the ones which work well for this molecular model:
-
-write_once("In Init") {
-  # --- Default options for the "1BeadUnfrustrated" protein model ---
-  # ---            (These can be overridden later.)             ---
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid charmm
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
deleted file mode 100644
index 675d228a90..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
+++ /dev/null
@@ -1,1188 +0,0 @@
-# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
-# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
-
-CH_H0.475
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 -0.018422088583 0.0
-2 0.005 -0.0184221525389 2.55824082873e-05
-3 0.01 -0.0184223444081 5.11654127471e-05
-4 0.015 -0.018422664195 7.67496107175e-05
-5 0.02 -0.0184231119071 0.000102335598797
-6 0.025 -0.018423687555 0.000127923973785
-7 0.03 -0.0184243911519 0.000153515332637
-8 0.035 -0.0184252227143 0.000179110272379
-9 0.04 -0.0184261822615 0.000204709390236
-10 0.045 -0.0184272698161 0.000230313283607
-11 0.05 -0.0184284854033 0.000255922550119
-12 0.055 -0.0184298290516 0.000281537787625
-13 0.06 -0.0184313007922 0.000307159594253
-14 0.065 -0.0184329006595 0.000332788568419
-15 0.07 -0.0184346286908 0.000358425308862
-16 0.075 -0.0184364849265 0.000384070414671
-17 0.08 -0.0184384694099 0.000409724485298
-18 0.085 -0.0184405821873 0.000435388120601
-19 0.09 -0.018442823308 0.000461061920867
-20 0.095 -0.0184451928244 0.000486746486835
-21 0.1 -0.0184476907918 0.000512442419724
-22 0.105 -0.0184503172686 0.00053815032126
-23 0.11 -0.018453072316 0.000563870793707
-24 0.115 -0.0184559559985 0.00058960443989
-25 0.12 -0.0184589683834 0.000615351863219
-26 0.125 -0.0184621095411 0.000641113667723
-27 0.13 -0.018465379545 0.000666890458074
-28 0.135 -0.0184687784716 0.000692682839612
-29 0.14 -0.0184723064004 0.000718491418378
-30 0.145 -0.0184759634138 0.000744316801133
-31 0.15 -0.0184797495974 0.000770159595394
-32 0.155 -0.0184836650398 0.000796020409456
-33 0.16 -0.0184877098326 0.000821899852421
-34 0.165 -0.0184918840704 0.000847798534223
-35 0.17 -0.018496187851 0.000873717065662
-36 0.175 -0.0185006212752 0.000899656058423
-37 0.18 -0.0185051844467 0.000925616125112
-38 0.185 -0.0185098774726 0.000951597879278
-39 0.19 -0.0185147004627 0.000977601935442
-40 0.195 -0.0185196535301 0.00100362890913
-41 0.2 -0.018524736791 0.00102967941688
-42 0.205 -0.0185299503645 0.00105575407632
-43 0.21 -0.018535294373 0.00108185350613
-44 0.215 -0.0185407689419 0.00110797832612
-45 0.22 -0.0185463741997 0.00113412915723
-46 0.225 -0.0185521102779 0.00116030662158
-47 0.23 -0.0185579773113 0.00118651134249
-48 0.235 -0.0185639754378 0.00121274394448
-49 0.24 -0.0185701047983 0.00123900505337
-50 0.245 -0.0185763655369 0.00126529529622
-51 0.25 -0.0185827578008 0.00129161530144
-52 0.255 -0.0185892817405 0.00131796569874
-53 0.26 -0.0185959375095 0.00134434711924
-54 0.265 -0.0186027252645 0.00137076019543
-55 0.27 -0.0186096451653 0.00139720556125
-56 0.275 -0.018616697375 0.00142368385209
-57 0.28 -0.0186238820597 0.00145019570482
-58 0.285 -0.018631199389 0.00147674175783
-59 0.29 -0.0186386495354 0.00150332265107
-60 0.295 -0.0186462326747 0.00152993902605
-61 0.3 -0.0186539489859 0.00155659152589
-62 0.305 -0.0186617986512 0.00158328079535
-63 0.31 -0.0186697818562 0.00161000748085
-64 0.315 -0.0186778987894 0.00163677223051
-65 0.32 -0.018686149643 0.00166357569418
-66 0.325 -0.018694534612 0.00169041852345
-67 0.33 -0.0187030538949 0.00171730137172
-68 0.335 -0.0187117076935 0.0017442248942
-69 0.34 -0.0187204962128 0.00177118974793
-70 0.345 -0.018729419661 0.00179819659187
-71 0.35 -0.0187384782498 0.00182524608685
-72 0.355 -0.018747672194 0.00185233889566
-73 0.36 -0.018757001712 0.00187947568307
-74 0.365 -0.0187664670253 0.00190665711585
-75 0.37 -0.0187760683587 0.0019338838628
-76 0.375 -0.0187858059405 0.00196115659479
-77 0.38 -0.0187956800024 0.00198847598479
-78 0.385 -0.0188056907793 0.00201584270792
-79 0.39 -0.0188158385095 0.00204325744145
-80 0.395 -0.0188261234348 0.00207072086484
-81 0.4 -0.0188365458004 0.00209823365979
-82 0.405 -0.0188471058549 0.00212579651027
-83 0.41 -0.0188578038501 0.00215341010252
-84 0.415 -0.0188686400416 0.00218107512514
-85 0.42 -0.0188796146882 0.00220879226907
-86 0.425 -0.0188907280523 0.00223656222766
-87 0.43 -0.0189019803997 0.00226438569667
-88 0.435 -0.0189133719996 0.00229226337435
-89 0.44 -0.0189249031249 0.00232019596142
-90 0.445 -0.0189365740519 0.00234818416114
-91 0.45 -0.0189483850604 0.00237622867935
-92 0.455 -0.0189603364338 0.00240433022447
-93 0.46 -0.0189724284589 0.00243248950756
-94 0.465 -0.0189846614263 0.00246070724235
-95 0.47 -0.0189970356299 0.00248898414528
-96 0.475 -0.0190095513675 0.00251732093553
-97 0.48 -0.0190222089403 0.00254571833504
-98 0.485 -0.0190350086531 0.00257417706858
-99 0.49 -0.0190479508144 0.00260269786377
-100 0.495 -0.0190610357364 0.00263128145108
-101 0.5 -0.0190742637348 0.00265992856393
-102 0.505 -0.0190876351291 0.0026886399387
-103 0.51 -0.0191011502425 0.00271741631474
-104 0.515 -0.0191148094019 0.00274625843445
-105 0.52 -0.0191286129377 0.00277516704329
-106 0.525 -0.0191425611844 0.00280414288981
-107 0.53 -0.0191566544799 0.00283318672573
-108 0.535 -0.0191708931662 0.00286229930593
-109 0.54 -0.0191852775888 0.00289148138852
-110 0.545 -0.0191998080972 0.00292073373487
-111 0.55 -0.0192144850445 0.00295005710962
-112 0.555 -0.0192293087879 0.00297945228079
-113 0.56 -0.0192442796883 0.00300892001972
-114 0.565 -0.0192593981104 0.00303846110121
-115 0.57 -0.0192746644228 0.00306807630348
-116 0.575 -0.0192900789982 0.00309776640827
-117 0.58 -0.0193056422131 0.00312753220084
-118 0.585 -0.0193213544477 0.00315737447002
-119 0.59 -0.0193372160865 0.00318729400826
-120 0.595 -0.0193532275179 0.00321729161167
-121 0.6 -0.0193693891341 0.00324736808004
-122 0.605 -0.0193857013315 0.00327752421692
-123 0.61 -0.0194021645104 0.00330776082963
-124 0.615 -0.0194187790753 0.00333807872931
-125 0.62 -0.0194355454345 0.00336847873097
-126 0.625 -0.0194524640008 0.00339896165353
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-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
deleted file mode 100644
index 2ad6d7b691..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
+++ /dev/null
@@ -1,1187 +0,0 @@
-# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
-
-CH_H0
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 8.31299178857e-07 0.0
-2 0.005 8.31311879342e-07 -5.08022586688e-09
-3 0.01 8.31349981758e-07 -1.01608369733e-08
-4 0.015 8.31413488996e-07 -1.52422186449e-08
-5 0.02 8.31502405871e-07 -2.03247562721e-08
-6 0.025 8.31616739127e-07 -2.54088353865e-08
-7 0.03 8.31756497437e-07 -3.04948417048e-08
-8 0.035 8.319216914e-07 -3.55831611709e-08
-9 0.04 8.32112333547e-07 -4.06741800058e-08
-10 0.045 8.32328438343e-07 -4.57682847516e-08
-11 0.05 8.32570022183e-07 -5.08658623183e-08
-12 0.055 8.328371034e-07 -5.59673000292e-08
-13 0.06 8.33129702263e-07 -6.10729856679e-08
-14 0.065 8.33447840983e-07 -6.61833075238e-08
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-1181 5.9 25558719893.6 -2.55154000294e+12
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
deleted file mode 100644
index 3e14f82b19..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
+++ /dev/null
@@ -1,48 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.39 0.39 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.39
-# which is the folding temperature for the unfrustrated protein.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		5000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt
deleted file mode 100644
index 7756b566db..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt
+++ /dev/null
@@ -1,27 +0,0 @@
-# This directory demonstrates how to run a short simulation of
-# the "unfrustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# During this short simulation (run.in.nvt) the protein evolves
-# from an unfolded initial conformation to the folded state.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
deleted file mode 100755
index d5ae1fe5a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
deleted file mode 100755
index 886551ffb3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
deleted file mode 100644
index 0dc1f5dd05..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
+++ /dev/null
@@ -1,255 +0,0 @@
-# This file defines a pair of coarse-grained protein models used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadUnfrustrated {
-
-  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
-    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
-    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
-    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
-    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
-    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
-    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
-    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
-    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
-    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
-    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
-    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
-    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
-    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
-    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
-    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
-    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
-    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
-    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
-    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
-    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
-    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
-    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
-    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
-    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
-    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
-    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
-  }
-
-  # bond-ID   bond-Type       atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-  #
-  #          Note that some quartets of atoms are listed because their
-  #          potentials contain multiple terms in the Fourier expansion.
-  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
-  #
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
-  #       parameters.  I'm hoping this will be fixed eventually.
-
-  write_once("In Settings") {
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
-    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
-    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
-    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
-    # Correct version:
-    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
-    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
-    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
-    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadUnfrustrated" protein model ---
-    # ---             (These can be overridden later.)              ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadUnfrustrated
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
deleted file mode 100644
index cbc8fe217c..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "1beadUnfrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadUnfolded inherits 1beadUnfrustrated {
-
-  # This molecule "inherits" all of its features from "1beadUnfrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
deleted file mode 100644
index 5ebe6efb88..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-import "1beadUnfrustrated_variants.lt"
-
-
-protein = new 1beadUnfolded   # (unfolded conformation, unfrustrated protein)
-
-
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
deleted file mode 100644
index e49206ee3a..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.39 0.39 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.39
-# which is the folding temperature for the unfrustrated protein.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		8000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt
deleted file mode 100644
index 03361928e1..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt
+++ /dev/null
@@ -1,44 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
-This is an example of a very simple coarse-grained protein.
-
-This example contains a 1-bead (C-alpha model) representation of the
-"unfrustrated" 4-helix bundle model used in this paper:
-G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-
-In this model, there are three atom-types (bead-types), H, L, and N
-representing one amino-acid each.  The "H" beads represent the hydrophobic
-amino acids, and are attracted to eachother with a strength of "1.0"
-(in dimensionless units of "epsilon").  The "L" and "N" atoms are
-hydrophilic and purely repulsive, and only differ in their secondary-structure
-propensity (ie their dihedral parameters).
-
-The dihedral-interaction is bi-stable with two deep local minima (corresponding
-to helix-like and sheet-like secondary structure).  You can adjust the bias
-in favor of one minima or another by modifying the angle-shift parameter in
-the appropriate "dihedral_coeff" command in the other .lt file.
-
-A definition for the 4-sheet beta-barell protein model is also included.
-If you want to simulate that molecule instead, then edit the "system.lt"
-file (in the "moltemplate_files" subdirectory), and replace this line:
-prot = new 4HelixBundle
-   with
-prot = new 4SheetBundle
-
--------------
-Instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh
deleted file mode 100755
index 4b0229453e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh
deleted file mode 100755
index 886551ffb3..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 9b4ff25354..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,274 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4SheetBarrel {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, -6)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, -4.5)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename          eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H  lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # Interactions between different atoms use "repulsive wins" mixing rules
-
-
-  #   bond_coeff     bondType    bondstylename   k     r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # We use the same bond-angle forces whenever 
-  # there are 3 consecutively-bonded atoms:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-
-
-  # From the Bellesia et al 2010 paper:
-  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
-  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
-  #
-  # General formula used for "dihedral_style fourier":
-  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
-  #
-  # Syntax:
-  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4               bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H    *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L    *  *  *
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-  }
-  # Note: This next rule is not needed:
-  # @dihedral:turn       @atom:*  @atom:*  @atom:*  @atom:N    *  *  *
-  #       (By reflection symmetry, it's equivalent to the rule above.)
-  #
-  # Note: The example in ../../membrane+protein/moltemplate_files/
-  #       demonstrates how to define dihedral angles for this model
-  #       in an alternate way which might be easier to understand.
-
-
-  #  --- Mass Units ---
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses (in reduced units):
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
deleted file mode 100755
index 852b9b76f2..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-# run moltemplate this way
-
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data
-# which are needed by LAMMPS.
-
-#  ------ Other versions: --------
-#
-# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file,
-# then you must run moltemplate this way:
-#
-# moltemplate.sh -overlay-dihdedrals system.lt
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt
deleted file mode 100644
index 82bc8c5c43..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-This directory contains other versions of the same molecule
-(with the same force-field), implemented in different ways.
-
-charmm/1beadProtSci2010.lt   <-- This applies multiple "charmm" dihedral angle
-                                 forces to the same quartet of atoms to create
-                                 a Fourier series. (No packages needed.)
-
-                                 NOTE: You must run moltemplate this way:
-
-                                 moltemplate.sh -overlay-dihdedrals system.lt
-
-class2/1beadProtSci2010.lt   <-- This uses the "class2" dihedral angles forces
-                                 (You must build LAMMPS with the CLASS2 package)
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
deleted file mode 100644
index d57186bee7..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
+++ /dev/null
@@ -1,411 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:turn       charmm      0.2 3   0 0
-    dihedral_coeff @dihedral:term3      charmm      1.2 3   0 0
-
-    dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65 0
-    dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62 0
-    dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60 0
-    dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57 0
-    dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55 0
-  }
-
-  #write_once("In Settings") {
-  #  dihedral_coeff @dihedral:turn       charmm      0.2 3   0.0 0
-  #  dihedral_coeff @dihedral:term3      charmm      1.2 3   0.0 0
-  #  dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65.0 0
-  #  dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62.5 0
-  #  dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60.0 0
-  #  dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57.5 0
-  #  dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55.5 0
-  #}
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # The dihedral interaction between backbone atoms in the helix or sheet-like
-    # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi)
-    # where delta is a constant used to control the bias between helices/sheets.
-    # As of 2013-4-07, the "fourier", "table", "class2", and "charmm",
-    " dihedral_styles can implement this potential.
-    # However dihedral_style "charmm" can only handle one cosine term at a time.
-    # So we use two commands to create two dihedral interactions for the same
-    # set of of four atoms ("cos3" and "delta60_0").  (To allow the 
-    # superposition of multiple dihedral interactions on the same atoms, 
-    # be sure to run moltemplate with the "-overlay-dihdedrals" argument.)
-    #
-    # dihedralType        atomtypes1 2 3 4                  bondtypes1 2 3
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-
-    @dihedral:term3      @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    #@dihedral:term3     @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:term3     @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    # (Redundant: The LLHH pattern is identical to HHLL after order reversal)
-    # (Redundant: The LHLH pattern is identical to HLHL after order reversal)
-
-    # Right now the dihedral-angle settings are "unfrustrated", meaning that the
-    # peptide backbone is equally happy to adopt helical or sheet-like secondary
-    # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)).
-    # You can change that by changing "delta60_0" to one of the other choices.
-
-    # Any dihedral interactions containing "N" atoms use the @dihedral:turn
-    # interaction (which is much weaker).
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:N    *  *  *
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    # @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
deleted file mode 100644
index a0e305f844..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
+++ /dev/null
@@ -1,385 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid class2
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1 0 0 0 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-
-  # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x))   (delta=60)
-  #   (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120))
-  #            and  1.2*cos(3x)   = -1.2*cos(3x-180)
-  #            and  0.2*cos(x)    = -0.2*cos(x - 180)
-  #    This way, the energies match exactly with the implementation using charmm dihedrals.)
-  #
-  #                  dihedralType   dihedralstylename K1 phi1   K2 phi2  K3 phi3
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0   class2      1.2 120.0   0 0    1.2 180.0
-    dihedral_coeff @dihedral:turn        class2        0 0       0 0    0.2 180.0
-
-    # All of the cross-terms (for the class2 force-field) are zero (see docs):
-    dihedral_coeff @dihedral:delta60_0 class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  aat    0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  bb13   0 0 0
-    dihedral_coeff @dihedral:turn      class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  aat    0 0 0
-    dihedral_coeff @dihedral:turn      class2  bb13   0 0 0
-  }
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # dihedralType         atomtypes1    2      3      4    bondtypes1 2 3
-
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0    @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:turn         @atom:N  @atom:*  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-
-    #### Comment out the next 6 lines: (They are redundant with the lines above)
-    ## @dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    ## @dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    ## @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-    ###################################################################
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
deleted file mode 100644
index 6300c4ce3f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,12 +0,0 @@
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-prot = new 4HelixBundle
-
-write_once("Data Boundary") {
-  0 100  xlo xhi
-  0 100  ylo yhi
-  0 100  zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt
deleted file mode 100644
index a0f02dc738..0000000000
--- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt
+++ /dev/null
@@ -1,44 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.
-# (Try using "run.in.min" and uncomment the line below)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.008
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.4 0.4 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.4.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          500     #(time interval for printing out "thermo" data)
-
-restart         10000000  restart_nvt
-
-run		1000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt
deleted file mode 100644
index 990c6f2f56..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt
+++ /dev/null
@@ -1,114 +0,0 @@
- This example shows how to build a multicomponent spherical vesicle.
- The lipid bilayer is composed of two different lipids (DPPC and DLPC).
- The vesicle also contains trans-membrane protein inclusions.
-
- The coordinates for the vesicle are constructed by PACKMOL (see below).
-
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea,
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires PACKMOL.  You can download PACKMOL here:
-
-  http://www.ime.unicamp.br/~martinez/packmol/
-
- (Moltemplate does not come with an easy way to generate spherically-symmetric
- structures, so I used the PACKMOL program to move the molecules into position.)
-
-2) This example requires the "dihedral_style fourier", which is currently
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS.
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-3) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
------- Details -------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints
-have been replaced by harmonic bonds.
-
-A truncated version of this lipid (named "DLPC") has also been added.
-The bending stiffness of each lipid has been increased to compensate
-for the additional disorder resulting from mixing two different types
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models
-have not been carefully parameterized to reproduce the correct behavior in
-a lipid bilayer mixture.
-
-    -- Interactions between the proteins and lipids --
-
-This is discussed in the "system.lt" file.
-
---- Building the files necessary to run a simulation in LAMMPS ---
-
-step 1) Run PACKMOL
-
-        Type these commands into the shell.
-        (Each command could take several hours.)
-
-cd packmol_files
-  packmol < step1_proteins.inp   # This step determines the protein's location
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-cd ..
-
-step 2) Run MOLTEMPLATE
-        Type these commands into the shell.
-        (This could take up to 10 minutes.)
-
-cd moltemplate_files
-  moltemplate.sh system.lt -xyz ../system.xyz
-  mv -f system.in* system.data ../
-  cp -f table_int.dat ../
-cd ..
-
---- Running LAMMPS ---
-
-step3) Run LAMMPS:
-        Type these commands into the shell.
-        (This could take days.)
-
-lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-If you have compiled the MPI version of lammps, you can run lammps in parallel:
-
-mpirun -np 4 lmp_linux -i run.in.min
-  or
-mpirun -np 4 lmp_linux -i run.in.nvt
-
-(Assuming you have 4 cores, for example.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt
deleted file mode 100644
index f1b1904a8d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt
+++ /dev/null
@@ -1,20 +0,0 @@
-WARNING:
-
-   This is not a realistic simulation of proteins in a lipid membrane.  This
-example was only intented to be a technical demonstration to show how to
-combine totally different kinds of coarse-grained molecules (with different
-kinds of force-fields) together in the same simulation in LAMMPS.  Tuning the
-force-field parameters to get realistic results was not the goal.  I did
-not take the extra time to do this.  If you have suggestions for changes,
-please email me (jewett.aij at gmail dot com).
-
-   In addition, I have noticed that newer versions of PACKMOL do not
-always succeed at generating a spherical vesicle in a reasonable amount of time.
-(You may have to play with the .inp files in the packmol_files directory
- to get PACKMOL to produce any files at all.
-
-(NOTE: This example also demonstrantes how to use an external program
- ("packmol") to generate the coordinates for the atoms in the system.
- PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol".
- This is because "ppackmol" is more likely to get caught in infinite loops.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh
deleted file mode 100755
index fcc87a6bf4..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with MOLTEMPLATE and PACKMOL:
-#   system.in.init, system.in.settings, system.in.coords, system.data,
-#   and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-lmp_mpi -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.min
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
deleted file mode 100755
index fa3986e737..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
+++ /dev/null
@@ -1,69 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-# First, generate the coordinates (the "system.xyz" file).
-# (This can be a very slow process.)
-
-# check if packmol exists before running
-if ! hash packmol 2>/dev/null; then
-    echo "packmol not found. This example cannot be run."
-    exit 1
-fi
-
-cd packmol_files
-
-  # You must run each packmol commend one after the other.
-  # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-  # "inp" file.  This should not happen.  You can also usually interrupt
-  # packmol after 30 minutes, and the solution at that point (an .xyz file)
-  # should be good enough for use.
-  packmol < step1_proteins.inp   # This step determines the protein's location
-                                 # It takes ~20 minutes (on an intel i7)
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-                                 # It takes ~90 minutes
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-                                 # It takes ~4 hours
-
-
-  # NOTE: PLEASE USE "packmol", NOT "ppackmol".  ("ppackmol" is the parallel
-  #       version of packmol using OpemMP.  This example has NOT been tested
-  #       with "ppackmol".  Our impression was that the "ppackmol" version
-  #       is more likely to get stuck in an infinite loop.  -Andrew 2015-8)
-
-
-  # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates
-  # in all the atoms of all the molecules.  Later we will run moltemplate.sh
-  # using the "-xyz ../system.xyz" command line argument.  That will instruct
-  # moltemplate to look for a file named "system.xyz" in the parent directory.
-  # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it
-  # to this directory so that later moltemplate.sh can find it.
-
-  mv -f step3_outerlayer.xyz ../system.xyz
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz ../system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
deleted file mode 100644
index a3e3ed620e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1,
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 2e510ebd9e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,233 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6 = 0.8)
-
-  4HelixInsideOut.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 4.8 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 4.8 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  4.8
-  }
-
-
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
-    # parameters.  (This corresponds to the "AUF2" model from the
-    # Bellesia et. al 2010 paper.)
-
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index 38b1b48f88..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6.0 = 0.8)
-
-  4SheetBarrel.scale(0.8)
-  4HelixBundle.scale(0.8)
-  4HelixBundleLoose.scale(0.8)
-  4HelixInsideOutLoose.scale(0.8)
-  4HelixPlanar.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 24be50aced..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,196 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
deleted file mode 100755
index a5590ffa00..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC),
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# ---------------- Prerequisites: ------------------
-# You must run packmol to generate the coordinates beforehand.
-# Afterwards, move and rename the final coordinate file to "../system.xyz"
-# To do this, check the README.sh file in the ../packmol_files directory.
-# (or follow these instructions below)
-#
-#  cd ../packmol_files
-#  packmol < step1_proteins.inp
-#  packmol < step2_innerlayer.inp
-#  packmol < step3_outerlayer.inp
-#  cp step3_outerlayer.xyz ../system.xyz
-#
-#  These steps could take a few hours.
-#
-# --- After you have done that, you can run moltemplate using this command: ---
-
-moltemplate.sh system.lt -xyz ../system.xyz
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 1158a9cf75..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index e7f0fe462e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
deleted file mode 100644
index f73c0d5f1d..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,166 +0,0 @@
-# Description:
-# 
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-#
-# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below)
-# 
-# NOTE:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-# First, load the definitions of the molecules we will need:
-
-import "CGLipidBr2005.lt"
-using namespace CGLipidBr2005
-
-import "1beadProtSci2010.lt"
-using namespace 1beadProtSci2010
-
-# PREREQUISITES:
-# Coordinates for the molecules in this example are loaded from an .XYZ file
-# created by PACKMOL.  This must be done in advance.  (See ../packmol_files/)
-#
-# The XYZ file was created by PACKMOL in 3 steps:
-# (Add the proteins, then pack lipids in the inner & outer layers around them.)
-#
-# step1) Creae 120 proteins.  Distribute them on the surface of the sphere.
-#
-# step2) Keeping the coordinates from step1 fixed, 
-#     a) first we add 9500 DPPC lipids to the inner monolayer
-#     b)  then we add 9500 DLPC lipids to the inner monolayer
-#
-# step3) Keeping the coordinates from steps 1 and 2 fixed, 
-#     a) first we add 12500 DPPC lipids to the outer monolayer
-#     b)  then we add 12500 DLPC lipids to the outer monolayer
-#
-# The order that molecules are created in moltemplate should match the order
-# they appear in the final XYZ file created by PACKMOL.  (See above.)
-# Consequently I instantiate the molecules in the same order here:
-
-
-# Step 1)                   ---- protein inclusions ----
-
-proteins = new 4HelixInsideOut [120]
-
-# Step 2a)                  ---- inner monolayer ----
-dppc_in = new DPPC [9500]
-# Step 2b)
-dlpc_in = new DLPC [9500]
-
-# Step 3a)                  ---- outer monolayer ----
-dppc_out = new DPPC [12500]
-# Step 3b)
-dlpc_out = new DLPC [12500]
-
-
-
-# ------------------ boundary conditions --------------------
-
-write_once("Data Boundary") {                                        
-  -500.0      500.0       xlo xhi
-  -500.0      500.0       ylo yhi
-  -500.0      500.0       zlo zhi                                     
-}
-
-
-# -------- interactions between protein and lipids ----------
-
-# Note: All atom types must include the full path (the name of
-# the namespace which defined them as well as the atom type name).
-# (This is because we are no longer inside that namespace.)
-
-
-write_once("In Settings") {
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  However this is not possible some 
-  # for atoms (such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction).  Lorentz-Berthelot mixing 
-  # rules do not make sense for these atoms so we must explicitly 
-  # define their interaction with all other atoms.
-
-  #                  i                      j                   pairstylename                  eps   sig K L
-
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-  # We want the interactions between hydrophobic residues and atoms in
-  # the interior of the lipid to be energetically similar to the attractive
-  # interactions between hydrophobic residues. (See 1beadProtSci2010.)
-
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-
-  # We also add an artificial attractive interaction between the 
-  # turn residues of the protein and the lipid head groups in
-  # order to keep the protein upright. This might not be necessary
-  
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-
-  # Add a weak attractive interaction between hydrophilic "sL" beads 
-  # (Whose strength mimics the strength of interaction between tail beads
-  #  in the lipid.  This was absent from the original protein model.
-  #  However without some kind of weak attraction between residues,
-  #  the negative pressure in the interior of the bilayer membrane 
-  #  allways pulls the protein apart.  Recall that in the membrane,
-  #  the hydrophobic beads in the protein will face outwards towards the lipid
-  #  tails leaving the hydrophilic amino acids of the protein in the interior.
-  #  In reality, these polar groups form hydrogen bonds with each other.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.3286 6.0 0.4 -1
-
-  # However these hydrophilic amino acids are not attracted to 
-  # the bilayer interior.
-
-  pair_coeff @atom:CGLipidBr2005/int   @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail  @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-
-}
-
-
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
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diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
deleted file mode 100755
index ade4281035..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# Here we generate the starting coordinates of the simulation
-# using PACKMOL.
-
-
-
-# You must run each packmol commend one after the other.
-# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-# "inp" file.  This should not happen.  You can also usually interrupt
-# packmol after 30 minutes, and the solution at that point (an .xyz file)
-# should be good enough for use.
-packmol < step1_proteins.inp   # This step determines the protein's location
-                               # It takes ~20 minutes (on an intel i7)
-packmol < step2_innerlayer.inp # this step builds the inner monolayer
-                               # It takes ~90 minutes
-packmol < step3_outerlayer.inp # this step builds the outer monolayer
-                               # It takes ~4 hours
-
-
-# NOTE: PLEASE USE "packmol", NOT "ppackmol".  ("ppackmol" is the
-#       parallel-version of packmol using OpemMP.  This example has NOT been
-#       tested with "ppackmol".  Our impression was that the "ppackmol"
-#       version is more likely to get stuck in an infinite loop. -Andrew 2015-8)
-
-
-# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates
-# in all the atoms of all the molecules.  Later we will run moltemplate.sh
-# using the "-xyz ../system.xyz" command line argument.  That will instruct
-# moltemplate to look for a file named "system.xyz" in the parent directory.
-# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it
-# to this directory so that later moltemplate.sh can find it.
-
-mv -f step3_outerlayer.xyz ../system.xyz
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
deleted file mode 100644
index abb48db7d6..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
+++ /dev/null
@@ -1,49 +0,0 @@
-# Step 1: Create a sphere of proteins lying
-#         (In step 2 we will pack lipids around these proteins
-#
-# ----- Run using: -----
-# packmol < step1_proteins.inp
-#    (This takes about 30 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent proteins will be at least 50.0 Angstrons apart.
-tolerance 50.0
-# (Setting "discale" to 2.0 increases the typical separation 
-#  distance to approximately 2.0*50.0 = 100.0 Angstroms.)
-discale 2.0
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step1_proteins.xyz
-
-
-# File types are in xyz format
-
-filetype xyz
-
-
-
-# First, specify the protein inclusions
-# We will pack the lipids around these later
-
-structure protein.xyz
-  number 120
-  atoms 68 69 70
-    inside sphere 0. 0. 0. 273.75
-  end atoms
-  atoms 65 66 67 71 72 73
-    outside sphere 0. 0. 0. 325.0
-  end atoms
-end structure 
-
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
deleted file mode 100644
index 9f61960f2e..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 2: Pack the lipids in the inner monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step2_innerlayer.inp
-#    (This takes about 90 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step2_innerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins whose position we determined earlier in step 1
-# will be frozen in place during this step.
-
-structure step1_proteins.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 9500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards.
-
-
-structure DPPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 270.0
-  end atoms
-  atoms 5
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
-# 9500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards.
-
-structure DLPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 273.0 
-  end atoms
-  atoms 4
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
deleted file mode 100644
index bed1c04246..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 3: Pack the lipids in the outer monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step3_outerlayer.inp
-#    (This takes about 4 hours on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step3_outerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins and lipids whose position we determined earlier in steps 1-2
-# will be frozen in place during this step.
-
-structure step2_innerlayer.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 12500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards.
-
-
-structure DPPC.xyz
-  number 12500
-  atoms 5
-    inside sphere 0. 0. 0. 310.0
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 336.0
-  end atoms
-end structure 
-
-# 12500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards.
-
-structure DLPC.xyz
-  number 12500
-  atoms 4
-    inside sphere 0. 0. 0. 313.0 
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 332.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min
deleted file mode 100644
index 25ed25ad77..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min
+++ /dev/null
@@ -1,50 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz
-
-# minimize 
-
-#balance 1.3 rcb
-
-min_style quickmin
-min_modify dmax 0.1
-minimize 1.0e-5 1.0e-7 5000 20000
-
-#   If minimization crashes, then instead try Langevin dynamics 
-#   with a small timestep and a fast damping parameter.  For example:
-#
-# timestep 0.05
-# fix fxlan all langevin 300.0 300.0 100.0 48279
-# fix fxnve all nve
-#
-# run 10000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
deleted file mode 100644
index dee8526a01..0000000000
--- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
+++ /dev/null
@@ -1,66 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-# 6) Minimize the system using:
-#      lmp_mpi -i run.in.npt
-#    (assuming "lmp_mpi" is the name of the lammps binary you created in step 5)
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Commenting out:
-#
-# read_data       system.data
-#
-# Instead read the data file created by "run.in.min".
-
-read_data    system_after_min.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# Just in case the previous minimization failed, try again.
-# (I don't know why this helps, but sometimes it does.  Magic.)
-
-minimize 1.0e-5 1.0e-7 5000 20000
-
-# Run main simulation
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        100  # time interval for printing out "thermo" data
-
-
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-run           1000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt
deleted file mode 100644
index 83a733e1f9..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt
+++ /dev/null
@@ -1,83 +0,0 @@
-###########################################################
-# Interaction of a carbon nanotube with a pair of "mystery
-# molecules" (extracted from the cnat-cnt.data/in files).
-###########################################################
-# Author: Aysun Itai and Andrew Jewett
-
-This example uses "ltemplify.py" to create molecule templates out
-of two different molecules in a pre-existing LAMMPS IN/DATA file.
-Then I show how to use "moltemplate.sh" to make copies of these
-molecules and to move and rotate them (creating new LAMMPS IN/DATA files).
-
-   Disclaimer:
-The molecules in this example are not physically realistic.
-The purpose of this example is to demonstrate ltemplify usage.
-
-   REQUIRED INPUT FILES
-
-cnad-cnt.data cnad-cnt.in system.lt
-
- cnad-cnt.data
- This is a LAMMPS data file containing the coordinates and the topology
- for a system combining the two molecules together.  ltemplify will extract
- molecules from this file, one at a time.
-
- cnad-cnt.in
- This file contains force-field parameters and old run settings for the system.
- (We ignore the run settings in this file.)  The force-field parameters in
- the "cnad-cnt.in" file are only necessary because we are going to build
- a completely new set of simulation input files. (We are not only going to
- rotate them and duplicate the molecules.)  ltemplify.py will extract the
- force field parameters from this file.  This approach allows us to combine
- these molecules with other types of molecules later on.)
-
- system.lt
- The "system.lt" contains the instructions what we will do with these molecules
- after ltemplify.py has converted them into .LT format.  In this example
- it contains instructions for rotating and copying the two molecules,
- (It also defines the periodic boundary conditions.)
-
-   OUTPUT FILES
-
-cnad.lt
-cnt.lt
-
-These files are referenced in system.lt.
-Running moltemplate.sh on system.lt  (using "moltemplate.sh system.lt")
-creates new LAMMPS data and input files:
-system.data, system.in, system.in.init, system.in.settings
-(These files are referenced in run.in.nvt.)
-
-You can run a simulation from the files created by moltemplate using
-
-lmp_linux -i run.in.nvt
-
-NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-      ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED.
-      (This was done to protect the original source of the files.)
-      The goal of this example is only to demonstrate how to use
-      "ltemplify.py" to convert lammps input and data files into
-      LT format and back again.)
-
-    -----------
-
-Instructions:
-Run the commands (follow the instructions) in these files:
-
-step 1)
-README_step1_run_ltemplify.sh
-
-and then
-
-step 2)
-README_step2_run_moltemplate.sh
-
-step 3)  OPTIONAL
-
-To run a short LAMMPS simulation, you can use the "in.nvt" file, for example:
-
-$LAMMPS_BINARY -i run.in.nvt
-
-where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...).
-    -----------
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
deleted file mode 100755
index 4bb42d7ea6..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-#!/bin/sh
-
-# Aysun Itai's LAMMPS files contain two molecules:
-
-# The CNAD molecule has molecule-id 1
-
-ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt
-
-# The CNT (carbon nanotube) corresponds to molecule-id 2
-ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt
-
-# This will extract both molecules and save them as separate .LT files.
-# (We can include these files later when preparing new simulations.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
deleted file mode 100755
index c236489936..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# --- Running Moltemplate ---
-#  -- Prerequisites: --
-# The "system.lt" moltemplate file links to other ".lt" files
-# files you hopefully have created earlier when you ran "ltemplify.py:
-#    cnad.lt and cnt.lt
-# If not, carry out the instructions in "README_run_ltemplify.sh".
-
-moltemplate.sh system.lt
-
-# (Note: If you have VMD installed, try this instead:)
-#        moltemplate.sh system.lt -vmd
-
-
-# Moltemplate will generate various files with names ending in *.in* and *.data.
-# These files are the input files directly read by LAMMPS.
-
-# Optional:
-# The "./output_ttree/" directory is full of temporary files generated by
-# moltemplate.  They can be useful for debugging, but are usually thrown away.
-
-rm -rf output_ttree/
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
deleted file mode 100755
index 6a3f57fac5..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
+++ /dev/null
@@ -1,16 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" LAMMPS input script links to the input
-# scripts and data files you hopefully have created earlier
-# with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_run_moltemplate.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps this way:
-
-lmp_mpi -i run.in.nvt
-
-# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-#       REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY.
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
deleted file mode 100644
index 82315d2bde..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
+++ /dev/null
@@ -1,50 +0,0 @@
-
- ------- To view the trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-3) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
deleted file mode 100644
index 1f18ff4aef..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
+++ /dev/null
@@ -1,1157 +0,0 @@
-Created by Aysun Itai and modified by Andrew Jewett
-NOTE: This file has been extensively modified.
-Only the bond connectivity and atomic positions are accurate.  
-
-          101  atoms
-          134  bonds
-          252  angles
-          457  dihedrals
-           0  impropers
-
-           16  atom types
-           24  bond types
-           50 angle types
-           78 dihedral types
-           0  improper types
-
-      0       50 xlo xhi
-      0       50 ylo yhi
-      0       50 zlo zhi
-
-Masses
-
-       1      10.0
-       2      10.0  # atom type names often appear
-       3      10.0  # in the comments follwing
-       4      10.0  # each line in the Masses section
-       5      10.0
-       6      10.0
-       7      10.0
-       8      10.0
-       9      10.0
-       10     10.0
-       11     10.0
-       12     10.0
-       13     10.0
-       14     10.0
-       15     10.0
-       16     10.0
-
-Atoms
-
-1  2 1 0.000000 12.345  10.000   4.328
-2  2 1 0.000000 12.031  11.173   5.037
-3  2 1 0.000000 12.031  11.173   6.455
-4  2 1 0.000000 11.173  12.031   7.164
-5  2 1 0.000000 11.173  12.031   4.328
-6  2 1 0.000000 10.000  12.345   5.037
-7  2 1 0.000000 10.000  12.345   6.455
-8  2 1 0.000000  8.827  12.031   7.164
-9  2 1 0.000000  8.827  12.031   4.328
-10 2 1 0.000000  7.969  11.173   5.037
-11 2 1 0.000000  7.969  11.173   6.455
-12 2 1 0.000000  7.655  10.000   7.164
-13 2 1 0.000000  7.655  10.000   4.328
-14 2 1 0.000000  7.969   8.827   5.037
-15 2 1 0.000000  7.969   8.827   6.455
-16 2 1 0.000000  8.827   7.969   7.164
-17 2 1 0.000000  8.827   7.969   4.328
-18 2 1 0.000000 10.000   7.655   5.037
-19 2 1 0.000000 10.000   7.655   6.455
-20 2 1 0.000000 11.173   7.969   7.164
-21 2 1 0.000000 11.173   7.969   4.328
-22 2 1 0.000000 12.031   8.827   5.037
-23 2 1 0.000000 12.031   8.827   6.455
-24 2 1 0.000000 12.345  10.000   7.164
-25 2 1 0.000000 12.345  10.000   8.582
-26 2 1 0.000000 12.031  11.173   9.291
-27 2 1 0.000000 12.031  11.173  10.709
-28 2 1 0.000000 11.173  12.031  11.418
-29 2 1 0.000000 11.173  12.031   8.582
-30 2 1 0.000000 10.000  12.345   9.291
-31 2 1 0.000000 10.000  12.345  10.709
-32 2 1 0.000000  8.827  12.031  11.418
-33 2 1 0.000000  8.827  12.031   8.582
-34 2 1 0.000000  7.969  11.173   9.291
-35 2 1 0.000000  7.969  11.173  10.709
-36 2 1 0.000000  7.655  10.000  11.418
-37 2 1 0.000000  7.655  10.000   8.582
-38 2 1 0.000000  7.969   8.827   9.291
-39 2 1 0.000000  7.969   8.827  10.709
-40 2 1 0.000000  8.827   7.969  11.418
-41 2 1 0.000000  8.827   7.969   8.582
-42 2 1 0.000000 10.000   7.655   9.291
-43 2 1 0.000000 10.000   7.655  10.709
-44 2 1 0.000000 11.173   7.969  11.418
-45 2 1 0.000000 11.173   7.969   8.582
-46 2 1 0.000000 12.031   8.827   9.291
-47 2 1 0.000000 12.031   8.827  10.709
-48 2 1 0.000000 12.345  10.000  11.418
-49 2 1 0.000000 12.345  10.000  12.836
-50 2 1 0.000000 12.031  11.173  13.545
-51 2 1 0.000000 12.031  11.173  14.963
-52 2 1 0.000000 11.173  12.031  15.672
-53 2 1 0.000000 11.173  12.031  12.836
-54 2 1 0.000000 10.000  12.345  13.545
-55 2 1 0.000000 10.000  12.345  14.963
-56 2 1 0.000000  8.827  12.031  15.672
-57 2 1 0.000000  8.827  12.031  12.836
-58 2 1 0.000000  7.969  11.173  13.545
-59 2 1 0.000000  7.969  11.173  14.963
-60 2 1 0.000000  7.655  10.000  15.672
-61 2 1 0.000000  7.655  10.000  12.836
-62 2 1 0.000000  7.969   8.827  13.545
-63 2 1 0.000000  7.969   8.827  14.963
-64 2 1 0.000000  8.827   7.969  15.672
-65 2 1 0.000000  8.827   7.969  12.836
-66 2 1 0.000000 10.000   7.655  13.545
-67 2 1 0.000000 10.000   7.655  14.963
-68 2 1 0.000000 11.173   7.969  15.672
-69 2 1 0.000000 11.173   7.969  12.836
-70 2 1 0.000000 12.031   8.827  13.545
-71 2 1 0.000000 12.031   8.827  14.963
-72 2 1 0.000000 12.345  10.000  15.672
-73  1   9  -0.18 -3.365   0.678  1.133  
-74  1   4   0.09 -2.854   1.624  1.417  
-75  1   4   0.09 -4.302    0.58  1.719  
-76  1   9  -0.09 -1.647  -0.716  0.047  
-77  1   4   0.09 -1.451  -1.802  -0.11  
-78  1   10  -0.18 -2.425  -0.518  1.369 
-79  1   5   0.09 -1.756  -0.365   2.24  
-80  1   5   0.09 -3.037  -1.427  1.561  
-81  1  11  -0.09 -3.628    0.67 -0.366  
-82  1   4   0.09 -3.892   1.592 -0.905  
-83  1   10  -0.18 -4.015  -0.644 -0.985 
-84  1   5   0.09 -4.264  -1.466 -0.292  
-85  1   5   0.09  -4.56  -0.575 -1.945  
-86  1  12  -0.09 -2.584  -0.196 -1.019  
-87  1   4   0.09 -2.203   0.152 -1.987  
-88  1   8   0.28  1.737   0.629 -0.049  
-89  1  16  -0.71  1.009   1.811 -0.085  
-90  1   7   0.34 -0.238   1.412 -0.066  
-91  1   3   0.12 -1.102   2.079 -0.079  
-92  1  14  -0.05 -0.385   0.043 -0.026  
-93  1  15  -0.74  3.524  -0.923  0.002  
-94  1   7    0.5   2.59  -1.876  0.037  
-95  1   3   0.13   2.97  -2.901  0.072  
-96  1  15  -0.75  1.258   -1.76  0.035  
-97  1   8   0.43  0.895  -0.468  -0.01  
-98  1   6   0.46  3.123    0.37 -0.042  
-99  1  13  -0.77  4.058   1.336 -0.077  
-100 1   2   0.38  5.012   1.052 -0.068  
-101 1   2   0.38  3.805   2.299 -0.107
-    
-
-Bond Coeffs
-
-   1      2.0      1.4
-   2      2.0      1.4     # comments can appear
-   3      2.0      1.4     # at the end of lines
-   4      2.0      1.4     # in each data file section
-   5      2.0      1.1
-   6      2.0      1.4
-   7      2.0      1.4
-   8      2.0      1.4
-   9      2.0      1.4
-   10     2.0      1.4
-   11     2.0      1.4
-   12     2.0      1.4
-   13     2.0      1.4
-   14     2.0      1.4
-   15     2.0      1.4
-   16     2.0      1.1
-   17     2.0      1.4
-   18     2.0      1.4
-   19     2.0      1.1
-   20     2.0      1.4
-   21     2.0      1.4
-   22     2.0      1.1
-   23     2.0      1.1
-   24     2.0      1.1
-
-Bonds
-
-1 1 1 2    # descriptive comments can 
-2 1 1 22   # appear at the end of lines
-3 1 2 3    # in each data file section
-4 1 2 5    # (removed from this file)
-5 1 3 24
-6 1 3 4
-7 1 4 7
-8 1 4 29
-9 1 5 6
-10 1 6 7
-11 1 6 9
-12 1 7 8
-13 1 8 33
-14 1 8 11
-15 1 9 10
-16 1 10 13
-17 1 10 11
-18 1 11 12
-19 1 12 15
-20 1 12 37
-21 1 13 14
-22 1 14 17
-23 1 14 15
-24 1 15 16
-25 1 16 19
-26 1 16 41
-27 1 17 18
-28 1 18 21
-29 1 18 19
-30 1 19 20
-31 1 20 23
-32 1 20 45
-33 1 21 22
-34 1 22 23
-35 1 23 24
-36 1 24 25
-37 1 25 26
-38 1 25 46
-39 1 26 27
-40 1 26 29
-41 1 27 48
-42 1 27 28
-43 1 28 31
-44 1 28 53
-45 1 29 30
-46 1 30 31
-47 1 30 33
-48 1 31 32
-49 1 32 57
-50 1 32 35
-51 1 33 34
-52 1 34 37
-53 1 34 35
-54 1 35 36
-55 1 36 39
-56 1 36 61
-57 1 37 38
-58 1 38 41
-59 1 38 39
-60 1 39 40
-61 1 40 43
-62 1 40 65
-63 1 41 42
-64 1 42 45
-65 1 42 43
-66 1 43 44
-67 1 44 47
-68 1 44 69
-69 1 45 46
-70 1 46 47
-71 1 47 48
-72 1 48 49
-73 1 49 50
-74 1 49 70
-75 1 50 51
-76 1 50 53
-77 1 51 72
-78 1 51 52
-79 1 52 55
-80 1 53 54
-81 1 54 55
-82 1 54 57
-83 1 55 56
-84 1 56 59
-85 1 57 58
-86 1 58 61
-87 1 58 59
-88 1 59 60
-89 1 60 63
-90 1 61 62
-91 1 62 65
-92 1 62 63
-93 1 63 64
-94 1 64 67
-95 1 65 66
-96 1 66 69
-97 1 66 67
-98 1 67 68
-99 1 68 71
-100 1 69 70
-101 1 70 71
-102 1 71 72
-103 13 73  81
-104 19 73  74
-105 19 73  75
-106 18 76  78
-107 19 76  77
-108 20 76  92
-109 18 78  73
-110 23 78  79
-111 23 78  80
-112 14 81  86
-113 15 81  83
-114 16 81  82
-115 21 83  86
-116 23 83  84
-117 23 83  85
-118 17 86  76
-119 22 86  87
-120 12 88  89
-121  8 89  90
-122  5 90  91
-123 10 92  97
-124  6 92  90
-125  4 93  98
-126  7 94  93
-127  5 94  95
-128  7 94  96
-129 11 97  96
-130  9 97  88
-131  3 98  99
-132  2 98  88
-133 24 99 100
-134 24 99 101
-
-     
-Angle Coeffs
-
-     1         0      120.0    0   2.0 
-     2         0      120.0    0   2.0      # comments can appear
-     3         0      120.0    0   2.0      # at the end of lines
-     4         0      120.0    0   2.0      # in each data file section   
-     5         0      120.0    0   2.0    
-     6         0      120.0    0   2.0    
-     7         0      120.0    0   2.0    
-     8         0      120.0    0   2.0    
-     9         0      120.0    0   2.0    
-     10        0      120.0    0   2.0    
-     11        0      120.0    0   2.0    
-     12        0      120.0    0   2.0    
-     13        0      120.0    0   2.0    
-     14        0      120.0    0   2.0    
-     15        0      120.0    0   2.0    
-     16        0      120.0    0   2.0    
-     17        0      120.0    0   2.0    
-     18        0      120.0    0   2.0   
-     19        0       60.0    0   2.0   
-     20        0      120.0    0   2.0    
-     21        0       60.0    0   2.0   
-     22        0      120.0    0   2.0   
-     23        0      120.0    0   2.0   
-     24        0      120.0    0   2.0    
-     25        0      120.0    0   2.0    
-     26        0      120.0    0   2.0    
-     27        0      120.0    0   2.0    
-     28        0      120.0    0   2.0   
-     29        0      120.0    0   2.0   
-     30        0       60.0    0   2.0    
-     31        0      120.0    0   2.0    
-     32        0       90.0    0   2.0    
-     33        0      120.0    0   2.0    
-     34        0      120.0    0   2.0    
-     35        0      120.0    0   2.0   
-     36        0      120.0    0   2.0   
-     37        0      120.0    0   2.0   
-     38        0      120.0    0   2.0   
-     39        0      120.0    0   2.0   
-     40        0      120.0    0   2.0    
-     41        0      120.0    0   2.0   
-     42        0      120.0    0   2.0   
-     43        0      120.0    0   2.0   
-     44        0      120.0    0   2.0   
-     45        0      120.0    0   2.0   
-     46        0      120.0    0   2.0   
-     47        0      120.0    0   2.0   
-     48        0      120.0    0   2.0   
-     49        0      120.0    0   2.0   
-     50        0      120.0    0   2.0   
-
-Angles
-
-1  1 2 1 22
-2  1 1 2 3      # comments can appear
-3  1 1 2 5      # at the end of lines
-4  1 3 2 5      # in each data file section   
-5  1 2 3 24
-6  1 2 3 4
-7  1 4 3 24
-8  1 3 4 7
-9  1 3 4 29
-10 1 7 4 29
-11 1 2 5 6
-12 1 5 6 7
-13 1 5 6 9
-14 1 7 6 9
-15 1 4 7 6
-16 1 4 7 8
-17 1 6 7 8
-18 1 7 8 33
-19 1 7 8 11
-20 1 11 8 33
-21 1 6 9 10
-22 1 9 10 13
-23 1 9 10 11
-24 1 11 10 13
-25 1 8 11 10
-26 1 8 11 12
-27 1 10 11 12
-28 1 11 12 15
-29 1 11 12 37
-30 1 15 12 37
-31 1 10 13 14
-32 1 13 14 17
-33 1 13 14 15
-34 1 15 14 17
-35 1 12 15 14
-36 1 12 15 16
-37 1 14 15 16
-38 1 15 16 19
-39 1 15 16 41
-40 1 19 16 41
-41 1 14 17 18
-42 1 17 18 21
-43 1 17 18 19
-44 1 19 18 21
-45 1 16 19 18
-46 1 16 19 20
-47 1 18 19 20
-48 1 19 20 23
-49 1 19 20 45
-50 1 23 20 45
-51 1 18 21 22
-52 1 1 22 21
-53 1 1 22 23
-54 1 21 22 23
-55 1 20 23 22
-56 1 20 23 24
-57 1 22 23 24
-58 1 3 24 23
-59 1 3 24 25
-60 1 23 24 25
-61 1 24 25 26
-62 1 24 25 46
-63 1 26 25 46
-64 1 25 26 27
-65 1 25 26 29
-66 1 27 26 29
-67 1 26 27 48
-68 1 26 27 28
-69 1 28 27 48
-70 1 27 28 31
-71 1 27 28 53
-72 1 31 28 53
-73 1 4 29 26
-74 1 4 29 30
-75 1 26 29 30
-76 1 29 30 31
-77 1 29 30 33
-78 1 31 30 33
-79 1 28 31 30
-80 1 28 31 32
-81 1 30 31 32
-82 1 31 32 57
-83 1 31 32 35
-84 1 35 32 57
-85 1 8 33 30
-86 1 8 33 34
-87 1 30 33 34
-88 1 33 34 37
-89 1 33 34 35
-90 1 35 34 37
-91 1 32 35 34
-92 1 32 35 36
-93 1 34 35 36
-94 1 35 36 39
-95  1 35 36 61
-96  1 39 36 61
-97  1 12 37 34
-98  1 12 37 38
-99  1 34 37 38
-100 1 37 38 41
-101 1 37 38 39
-102 1 39 38 41
-103 1 36 39 38
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-105 1 38 39 40
-106 1 39 40 43
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-108 1 43 40 65
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-110 1 16 41 42
-111 1 38 41 42
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-119 1 43 44 69
-120 1 47 44 69
-121 1 20 45 42
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-171 1 62 63 64
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-175 1 62 65 66
-176 1 65 66 69
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-184 1 44 69 70
-185 1 66 69 70
-186 1 49 70 69
-187 1 49 70 71
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-191 1 70 71 72
-192 1 51 72 71
-193 25 73 81 82
-194 24 73 81 83
-195 23 73 81 86
-196 29 73 78 80
-197 29 73 78 79
-198 44 74 73 75
-199  7 76 92 90
-200 15 76 92 97
-201 27 76 86 87
-202 26 76 86 83
-203 18 76 86 81
-204 29 76 78 80
-205 29 76 78 79
-206 28 76 78 73
-207 45 77 76 92
-208 38 78 76 92
-209 37 78 76 77
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-211 37 78 73 74
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-213 46 79 78 80
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-215 19 81 86 83
-216 22 81 83 85
-217 22 81 83 84
-218 21 81 83 86
-219 17 81 73 75
-220 17 81 73 74
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-222 36 83 81 82
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-224 35 86 83 85
-225 35 86 83 84
-226 31 86 81 82
-227 30 86 81 83
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-229 33 86 76 77
-230 32 86 76 78
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-237 48 92 90 89
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-239 50 93 94 96
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-242 42 95 94 96
-243 13 96 97 88
-244  8 97 96 94
-245  6 97 92 90
-246  4 98 99 101
-247  4 98 99 100
-248  2 98 88 97
-249  3 98 88 89
-250 47 99 98 93
-251 10 99 98 88
-252 40 100 99 101    
-
-Dihedral Coeffs
-
-    1          0.0          2        180        1 
-    2          0.0          2        180        1    # comments can appear
-    3          0.0          2        180        1    # at the end of lines
-    4          0.0          2        180        1    # in each data file section
-    5          0.0          2        180        1  
-    6          0.0          2        180        1 
-    7          0.0          2        180        1 
-    8          0.0          2        180        1 
-    9          0.0          1        180        1  
-    10         0.0          1        180        1 
-    11         0.0          3        180        1 
-    12         0.0          2        180        1 
-    13         0.0          2        180        1 
-    14         0.0          2        180        1 
-    15         0.0          2        180        1 
-    16         0.0          2        180        1 
-    17         0.0          2        180        1 
-    18         0.0          2        180        1 
-    19         0.0          2        180        1 
-    20         0.0          2        180        1 
-    21         0.0          2        180        1 
-    22         0.0          2        180        1 
-    23         0.0          1        180        1 
-    24         0.0          1        180        1 
-    25         0.0          3        180        1 
-    26         0.0          2        180        1 
-    27         0.0          2        180        1 
-    28         0.0          2        180        1 
-    29         0.0          2        180        1 
-    30         0.0          6        180        1 
-    31         0.0          3        180        1 
-    32         0.0          3        180        1 
-    33         0.0          3        180        1 
-    34         0.0          3        180        1 
-    35         0.0          3        180        1 
-    36         0.0          3        180        1 
-    37         0.0          3        180        1 
-    38         0.0          3        180        1 
-    39         0.0          3        180        1 
-    40         0.0          3        180        1 
-    41         0.0          3        180        1 
-    42         0.0          3        180        1 
-    43         0.0          3        180        1 
-    44         0.0          3        180        1 
-    45         0.0          3        180        1 
-    46         0.0          3        180        1 
-    47         0.0          3        180        1 
-    48         0.0          3        180        1 
-    49         0.0          2        180        1 
-    50         0.0          2        180        1 
-    51         0.0          2        180        1 
-    52         0.0          3        180        1 
-    53         0.0          3        180        1 
-    54         0.0          3        180        1 
-    55         0.0          3        180        1 
-    56         0.0          3        180        1 
-    57         0.0          3        180        1 
-    58         0.0          3        180        1 
-    59         0.0          3        180        1 
-    60         0.0          3        180        1 
-    61         0.0          3        180        1 
-    62         0.0          3        180        1 
-    63         0.0          3        180        1 
-    64         0.0          3        180        1 
-    65         0.0          3        180        1 
-    66         0.0          2        180        1 
-    67         0.0          3        180        1 
-    68         0.0          3        180        1 
-    69         0.0          3        180        1 
-    70         0.0          3        180        1 
-    71         0.0          3        180        1 
-    72         0.0          3        180        1 
-    73         0.0          3        180        1 
-    74         0.0          3        180        1 
-    75         0.0          2        180        1 
-    76         0.0          2        180        1 
-    77         0.0          2        180        1 
-    78         0.0          2        180        1 
-
-Dihedrals
-
-1 1 22 1 2 3
-2 1 22 1 2 5
-3 1 2 1 22 21
-4 1 2 1 22 23
-5 1 1 2 3 24
-6 1 1 2 3 4
-7 1 5 2 3 24
-8 1 5 2 3 4
-9 1 1 2 5 6
-10 1 3 2 5 6
-11 1 2 3 24 23
-12 1 2 3 24 25
-13 1 4 3 24 23
-14 1 4 3 24 25
-15 1 2 3 4 7
-16 1 2 3 4 29
-17 1 24 3 4 7
-18 1 24 3 4 29
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-20 1 3 4 7 8
-21 1 29 4 7 6
-22 1 29 4 7 8
-23 1 3 4 29 26
-24 1 3 4 29 30
-25 1 7 4 29 26
-26 1 7 4 29 30
-27 1 2 5 6 7
-28 1 2 5 6 9
-29 1 5 6 7 4
-30 1 5 6 7 8
-31 1 9 6 7 4
-32 1 9 6 7 8
-33 1 5 6 9 10
-34 1 7 6 9 10
-35 1 4 7 8 33
-36 1 4 7 8 11
-37 1 6 7 8 33
-38 1 6 7 8 11
-39 1 7 8 33 30
-40 1 7 8 33 34
-41 1 11 8 33 30
-42 1 11 8 33 34
-43 1 7 8 11 10
-44 1 7 8 11 12
-45 1 33 8 11 10
-46 1 33 8 11 12
-47 1 6 9 10 13
-48 1 6 9 10 11
-49 1 9 10 13 14
-50 1 11 10 13 14
-51 1 9 10 11 8
-52 1 9 10 11 12
-53 1 13 10 11 8
-54 1 13 10 11 12
-55 1 8 11 12 15
-56 1 8 11 12 37
-57 1 10 11 12 15
-58 1 10 11 12 37
-59 1 11 12 15 14
-60 1 11 12 15 16
-61 1 37 12 15 14
-62 1 37 12 15 16
-63 1 11 12 37 34
-64 1 11 12 37 38
-65 1 15 12 37 34
-66 1 15 12 37 38
-67 1 10 13 14 17
-68 1 10 13 14 15
-69 1 13 14 17 18
-70 1 15 14 17 18
-71 1 13 14 15 12
-72 1 13 14 15 16
-73 1 17 14 15 12
-74 1 17 14 15 16
-75 1 12 15 16 19
-76 1 12 15 16 41
-77 1 14 15 16 19
-78 1 14 15 16 41
-79 1 15 16 19 18
-80 1 15 16 19 20
-81 1 41 16 19 18
-82 1 41 16 19 20
-83 1 15 16 41 38
-84 1 15 16 41 42
-85 1 19 16 41 38
-86 1 19 16 41 42
-87 1 14 17 18 21
-88 1 14 17 18 19
-89 1 17 18 21 22
-90 1 19 18 21 22
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-92 1 17 18 19 20
-93 1 21 18 19 16
-94 1 21 18 19 20
-95 1 16 19 20 23
-96 1 16 19 20 45
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-98 1 18 19 20 45
-99 1 19 20 23 22
-100 1 19 20 23 24
-101 1 45 20 23 22
-102 1 45 20 23 24
-103 1 19 20 45 42
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-105 1 23 20 45 42
-106 1 23 20 45 46
-107 1 18 21 22 1
-108 1 18 21 22 23
-109 1 1 22 23 20
-110 1 1 22 23 24
-111 1 21 22 23 20
-112 1 21 22 23 24
-113 1 20 23 24 3
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-115 1 22 23 24 3
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-120 1 23 24 25 46
-121 1 24 25 26 27
-122 1 24 25 26 29
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-128 1 26 25 46 47
-129 1 25 26 27 48
-130 1 25 26 27 28
-131 1 29 26 27 48
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-180 1 30 33 34 35
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-186 1 33 34 35 36
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-189 1 32 35 36 39
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-214 1 36 39 40 65
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-216 1 38 39 40 65
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-225 1 16 41 42 45
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-235 1 45 42 43 40
-236 1 45 42 43 44
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-238 1 40 43 44 69
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-242 1 43 44 47 48
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-245 1 43 44 69 66
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
deleted file mode 100644
index 1f403e2bd0..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
+++ /dev/null
@@ -1,49 +0,0 @@
-#Created by Aysun Itai and modified by Andrew Jewett
-# NOTE: This file has been extensively modified.
-# Only the bond connectivity and atomic positions are accurate.  
-
-units   real
-
-neigh_modify    delay 2 every 1
-
-atom_style      full
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-pair_style lj/charmm/coul/charmm 8.0 10.0
-pair_modify     mix arithmetic
-
-read_data       cnad-cnt.data
-
-pair_coeff    1   1     0.02   4.0
-pair_coeff    2   2     0.02   1.0   # atoms will not interact sterically
-pair_coeff    3   3     0.02   2.0   # in this version of the file.
-pair_coeff    4   4     0.02   2.0   # (All pair forces and atom names removed)
-pair_coeff    5   5     0.02   2.0
-pair_coeff    6   6     0.02   3.0
-pair_coeff    7   7     0.02   3.0
-pair_coeff    8   8     0.02   3.0
-pair_coeff    9   9     0.02   4.0
-pair_coeff    10  10    0.02   4.0
-pair_coeff    11  11    0.02   4.0
-pair_coeff    12  12    0.02   4.0
-pair_coeff    13  13    0.02   3.0
-pair_coeff    14  14    0.02   3.0
-pair_coeff    15  15    0.02   3.0
-pair_coeff    16  16    0.02   3.0
-  
-group cnt type 1
-group cnad type 2:16
-
-displace_atoms cnad move 0 -7 0 units box
-special_bonds   charmm
-
-velocity        all create 0.0 54321 dist uniform
-
-thermo          1
-thermo_style    multi
-timestep        0.005
-
-dump            1 all atom 10 cnad-cnt.dump
-
-run             20000
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg
deleted file mode 100644
index 3b79b405ef778425d0007fc674e5b082a6200427..0000000000000000000000000000000000000000
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
deleted file mode 100644
index abaa3a2254..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-###########################################################
-# Interaction of a carbon nanotube with a pair of mystery
-# molecules (extracted from the cnat-cnt.data/in files).
-###########################################################
-#
-# define the system being simulated:
-
-# -- init section --
-include system.in.init
-
-# -- atom definition section --
-
-read_data system.data
-
-# -- settings section --
-
-include system.in.settings
-
-# -- run section --
-
-
-timestep        0.05
-dump            1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking
-# dynamics in dilute systems with few atoms (such as this one).
-# Commenting this next line out:
-
-# fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-# Alternately, I receive fewer questions if I use langevin/nve instead:
-fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-#thermo_modify  flush yes
-
-#restart         1000000  restart_nvt
-
-run		500000
-
-write_data  system_after_nvt.data
-
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
deleted file mode 100644
index 70fdb7548b..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-#Define the CNT and CNAD molecules, by including the files which define them
-import cnt.lt
-import cnad.lt
-
-# The cnt's center was originally at position 10,10,10, 
-# so I moved it back to the origin
-cnt = new CNT.move(-10,-10,-10)
-
-# Rotation around the center of mass does not work (yet),
-# so instead you have to move the molecule to the origin,
-# rotate it, and move it back to where you want it.
-# That's why the next line contains move().rot().move()
-# I'll add center-of-mass rotation as a later feature.
-
-cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0)
-cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0)
-
-
-# You can leave the periodic boundary conditions unspecified
-# and change them later,  OR  you can declare them 
-# using the "write_once("Data Boundary") {}" command:
-
-write_once("Data Boundary")
-{
-  0    50.0  xlo xhi
-  0    50.0  ylo yhi
-  0    50.0  zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt
deleted file mode 100644
index d27267f365..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-This is a simple system of 260 water molecules.
-
-In this example, the coordinates of the atoms are read from a PDB file
-instead of being specified manually (as well as the boundary information).
-
-The PDB file was generated by the useful "solvate" utility which comes with VMD.
-(To generate this file yourself, run VMD, click on the "Extensions" menu,
-and select Modeling-->Add Solvation Box.
-In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
deleted file mode 100755
index 6072277b54..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
deleted file mode 100755
index bdd22c1487..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
+++ /dev/null
@@ -1,32 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-cd moltemplate_files/    # (The .lt input files are in this directory)
-
-  moltemplate.sh -pdb solvate.pdb system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-#
-#This will prepare LAMMPS input files for a box of water
-#(In this example, we are using the "SPC/E" water model.)
-#The number of water molecules in the "wat = new SPCE [260]" command
-#must equal the number of water molecules in the PDB file.
-#
-#Coordinates and boundary-box information is read from the .pdb file.
-#
-#You can also specify this information directly in the ttree file.
-#See the comments section in "system.lt" for details.
-#
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
deleted file mode 100644
index 5f9b27e5bf..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
+++ /dev/null
@@ -1,64 +0,0 @@
- ------- Instructions to view a trajectory in VMD --------
-
- ------- Disclaimer -------
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-   (Note, at this point the image shown in the VMD graphics window may
-   not appear correct or incomplete.  The coordinates of the atoms may
-   overlap if you asked moltemplate.sh to load your coordinates from
-   a PDB or XYZ file.
-   However, later after you have run a simulation, the trajectories
-   should appear reasonably correct when you load them in VMD using
-   the PSF file you just generated.)
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-    # If you have a solute of type 1, then use this:
-    #pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-"1" corresponds to the "O" atom type
-"2" corresponds to the "H" atom type
-
-3) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types:
-
-sed -e 's/   1    1      /   O    O      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf > system.psf
-
-(If you do this, I guess that you might have to use
- "type=O" and "type=H" in step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
deleted file mode 100755
index 36505562fe..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
+++ /dev/null
@@ -1,11 +0,0 @@
-
-# Run moltemplate this way:
-
-moltemplate.sh -pdb solvate.pdb system.lt
-
-
-# The PDB file was generated by the "solvate" utility which comes with VMD.
-# (To generate this file yourself, run VMD, click on the "Extensions" menu,
-# and select Modeling-->Add Solvation Box.
-# In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
deleted file mode 100644
index 0ed5103cbb..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
+++ /dev/null
@@ -1,782 +0,0 @@
-CRYST1   16.000   24.000   24.000  90.00  90.00  90.00 P 1           1
-ATOM      1  OH2 TIP3W   5       3.668  10.082  15.904  1.00  0.00      WT1  O
-ATOM      2  H1  TIP3W   5       3.224  10.451  15.101  1.00  0.00      WT1  H
-ATOM      3  H2  TIP3W   5       3.092  10.379  16.627  1.00  0.00      WT1  H
-ATOM      4  OH2 TIP3W   7       6.033   4.876  20.891  1.00  0.00      WT1  O
-ATOM      5  H1  TIP3W   7       6.078   5.224  21.798  1.00  0.00      WT1  H
-ATOM      6  H2  TIP3W   7       6.592   4.088  20.961  1.00  0.00      WT1  H
-ATOM      7  OH2 TIP3W  21       5.186  16.696  12.072  1.00  0.00      WT1  O
-ATOM      8  H1  TIP3W  21       6.083  16.979  11.816  1.00  0.00      WT1  H
-ATOM      9  H2  TIP3W  21       5.337  15.832  12.490  1.00  0.00      WT1  H
-ATOM     10  OH2 TIP3W  29       8.324  13.811  21.332  1.00  0.00      WT1  O
-ATOM     11  H1  TIP3W  29       8.633  13.348  22.112  1.00  0.00      WT1  H
-ATOM     12  H2  TIP3W  29       8.506  13.116  20.645  1.00  0.00      WT1  H
-ATOM     13  OH2 TIP3W  44       3.786  16.318   1.310  1.00  0.00      WT1  O
-ATOM     14  H1  TIP3W  44       3.781  15.388   1.196  1.00  0.00      WT1  H
-ATOM     15  H2  TIP3W  44       4.528  16.580   0.781  1.00  0.00      WT1  H
-ATOM     16  OH2 TIP3W  46       6.205   6.991  18.442  1.00  0.00      WT1  O
-ATOM     17  H1  TIP3W  46       6.782   7.347  19.152  1.00  0.00      WT1  H
-ATOM     18  H2  TIP3W  46       5.309   7.062  18.800  1.00  0.00      WT1  H
-ATOM     19  OH2 TIP3W  48       2.750   8.844   9.629  1.00  0.00      WT1  O
-ATOM     20  H1  TIP3W  48       2.110   8.290   9.998  1.00  0.00      WT1  H
-ATOM     21  H2  TIP3W  48       2.164   9.245   8.962  1.00  0.00      WT1  H
-ATOM     22  OH2 TIP3W  52       3.935  16.195  22.109  1.00  0.00      WT1  O
-ATOM     23  H1  TIP3W  52       4.870  16.034  21.985  1.00  0.00      WT1  H
-ATOM     24  H2  TIP3W  52       3.655  15.367  22.581  1.00  0.00      WT1  H
-ATOM     25  OH2 TIP3W  64      10.674   8.909   4.986  1.00  0.00      WT1  O
-ATOM     26  H1  TIP3W  64      10.998   8.871   5.932  1.00  0.00      WT1  H
-ATOM     27  H2  TIP3W  64       9.748   9.270   5.075  1.00  0.00      WT1  H
-ATOM     28  OH2 TIP3W  67       0.002   5.667  14.591  1.00  0.00      WT1  O
-ATOM     29  H1  TIP3W  67       0.483   5.990  13.830  1.00  0.00      WT1  H
-ATOM     30  H2  TIP3W  67       0.608   5.781  15.347  1.00  0.00      WT1  H
-ATOM     31  OH2 TIP3W  68       9.882   9.156  14.916  1.00  0.00      WT1  O
-ATOM     32  H1  TIP3W  68       9.574   9.753  15.597  1.00  0.00      WT1  H
-ATOM     33  H2  TIP3W  68      10.021   8.264  15.289  1.00  0.00      WT1  H
-ATOM     34  OH2 TIP3W  87       1.661   6.681   1.943  1.00  0.00      WT1  O
-ATOM     35  H1  TIP3W  87       1.943   5.739   1.981  1.00  0.00      WT1  H
-ATOM     36  H2  TIP3W  87       0.778   6.599   1.483  1.00  0.00      WT1  H
-ATOM     37  OH2 TIP3W  88       4.821  20.603  11.239  1.00  0.00      WT1  O
-ATOM     38  H1  TIP3W  88       5.466  20.782  11.963  1.00  0.00      WT1  H
-ATOM     39  H2  TIP3W  88       5.384  20.914  10.456  1.00  0.00      WT1  H
-ATOM     40  OH2 TIP3W  90      15.022  20.855  12.831  1.00  0.00      WT1  O
-ATOM     41  H1  TIP3W  90      14.222  20.809  13.292  1.00  0.00      WT1  H
-ATOM     42  H2  TIP3W  90      14.673  21.057  11.918  1.00  0.00      WT1  H
-ATOM     43  OH2 TIP3W  94       1.339   3.782  22.814  1.00  0.00      WT1  O
-ATOM     44  H1  TIP3W  94       0.839   3.425  22.087  1.00  0.00      WT1  H
-ATOM     45  H2  TIP3W  94       1.775   3.077  23.138  1.00  0.00      WT1  H
-ATOM     46  OH2 TIP3W  95       0.485  15.137  22.476  1.00  0.00      WT1  O
-ATOM     47  H1  TIP3W  95       0.644  15.425  23.349  1.00  0.00      WT1  H
-ATOM     48  H2  TIP3W  95       0.312  15.961  21.975  1.00  0.00      WT1  H
-ATOM     49  OH2 TIP3W 111      10.426   7.604   2.404  1.00  0.00      WT1  O
-ATOM     50  H1  TIP3W 111      10.761   8.401   1.994  1.00  0.00      WT1  H
-ATOM     51  H2  TIP3W 111      10.248   7.889   3.308  1.00  0.00      WT1  H
-ATOM     52  OH2 TIP3W 113       4.269  22.752  16.265  1.00  0.00      WT1  O
-ATOM     53  H1  TIP3W 113       4.149  23.680  15.888  1.00  0.00      WT1  H
-ATOM     54  H2  TIP3W 113       5.061  22.796  16.776  1.00  0.00      WT1  H
-ATOM     55  OH2 TIP3W 130      10.926   5.365   1.018  1.00  0.00      WT1  O
-ATOM     56  H1  TIP3W 130      11.138   4.769   1.754  1.00  0.00      WT1  H
-ATOM     57  H2  TIP3W 130      10.657   6.212   1.493  1.00  0.00      WT1  H
-ATOM     58  OH2 TIP3W 133       8.647   4.314  19.278  1.00  0.00      WT1  O
-ATOM     59  H1  TIP3W 133       7.964   3.611  19.326  1.00  0.00      WT1  H
-ATOM     60  H2  TIP3W 133       8.043   5.064  19.153  1.00  0.00      WT1  H
-ATOM     61  OH2 TIP3W 134       8.381  17.319  23.275  1.00  0.00      WT1  O
-ATOM     62  H1  TIP3W 134       7.516  17.340  23.695  1.00  0.00      WT1  H
-ATOM     63  H2  TIP3W 134       8.431  18.263  23.009  1.00  0.00      WT1  H
-ATOM     64  OH2 TIP3W 150       4.299  17.774   7.169  1.00  0.00      WT1  O
-ATOM     65  H1  TIP3W 150       3.303  17.803   7.322  1.00  0.00      WT1  H
-ATOM     66  H2  TIP3W 150       4.533  18.755   6.924  1.00  0.00      WT1  H
-ATOM     67  OH2 TIP3W 152       8.892  12.977   5.321  1.00  0.00      WT1  O
-ATOM     68  H1  TIP3W 152       8.119  12.478   5.443  1.00  0.00      WT1  H
-ATOM     69  H2  TIP3W 152       9.342  12.557   4.536  1.00  0.00      WT1  H
-ATOM     70  OH2 TIP3W 167       2.174  18.468   2.212  1.00  0.00      WT1  O
-ATOM     71  H1  TIP3W 167       2.632  17.628   2.203  1.00  0.00      WT1  H
-ATOM     72  H2  TIP3W 167       2.931  19.120   2.281  1.00  0.00      WT1  H
-ATOM     73  OH2 TIP3W 239      13.612  17.680  18.622  1.00  0.00      WT1  O
-ATOM     74  H1  TIP3W 239      13.744  17.414  19.508  1.00  0.00      WT1  H
-ATOM     75  H2  TIP3W 239      14.526  17.831  18.347  1.00  0.00      WT1  H
-ATOM     76  OH2 TIP3W 443       9.935  12.876  10.191  1.00  0.00      WT1  O
-ATOM     77  H1  TIP3W 443       9.709  12.098   9.634  1.00  0.00      WT1  H
-ATOM     78  H2  TIP3W 443       9.472  12.766  11.018  1.00  0.00      WT1  H
-ATOM     79  OH2 TIP3W 450       7.060   2.074  19.830  1.00  0.00      WT1  O
-ATOM     80  H1  TIP3W 450       7.650   1.619  20.528  1.00  0.00      WT1  H
-ATOM     81  H2  TIP3W 450       6.148   1.796  20.035  1.00  0.00      WT1  H
-ATOM     82  OH2 TIP3W 465      13.891   1.919   2.992  1.00  0.00      WT1  O
-ATOM     83  H1  TIP3W 465      14.198   2.681   3.422  1.00  0.00      WT1  H
-ATOM     84  H2  TIP3W 465      13.212   1.577   3.578  1.00  0.00      WT1  H
-ATOM     85  OH2 TIP3W 466       8.823  10.581   8.827  1.00  0.00      WT1  O
-ATOM     86  H1  TIP3W 466       8.183  10.753   8.148  1.00  0.00      WT1  H
-ATOM     87  H2  TIP3W 466       8.389  10.061   9.534  1.00  0.00      WT1  H
-ATOM     88  OH2 TIP3W 469       9.078  11.967  12.734  1.00  0.00      WT1  O
-ATOM     89  H1  TIP3W 469       8.228  11.561  12.993  1.00  0.00      WT1  H
-ATOM     90  H2  TIP3W 469       9.512  12.194  13.560  1.00  0.00      WT1  H
-ATOM     91  OH2 TIP3W 484      10.282   0.640   2.053  1.00  0.00      WT1  O
-ATOM     92  H1  TIP3W 484      10.367   0.959   3.016  1.00  0.00      WT1  H
-ATOM     93  H2  TIP3W 484       9.743   1.323   1.667  1.00  0.00      WT1  H
-ATOM     94  OH2 TIP3W 485       4.618   8.125   7.777  1.00  0.00      WT1  O
-ATOM     95  H1  TIP3W 485       5.405   7.919   8.314  1.00  0.00      WT1  H
-ATOM     96  H2  TIP3W 485       4.002   8.458   8.422  1.00  0.00      WT1  H
-ATOM     97  OH2 TIP3W 486       3.403   4.687   9.815  1.00  0.00      WT1  O
-ATOM     98  H1  TIP3W 486       3.109   5.272   9.097  1.00  0.00      WT1  H
-ATOM     99  H2  TIP3W 486       3.817   3.973   9.327  1.00  0.00      WT1  H
-ATOM    100  OH2 TIP3W 489       3.276   7.465  19.325  1.00  0.00      WT1  O
-ATOM    101  H1  TIP3W 489       2.772   6.991  19.964  1.00  0.00      WT1  H
-ATOM    102  H2  TIP3W 489       3.604   8.288  19.753  1.00  0.00      WT1  H
-ATOM    103  OH2 TIP3W 503       3.119  10.325  13.158  1.00  0.00      WT1  O
-ATOM    104  H1  TIP3W 503       3.598  10.900  12.512  1.00  0.00      WT1  H
-ATOM    105  H2  TIP3W 503       3.440   9.430  12.962  1.00  0.00      WT1  H
-ATOM    106  OH2 TIP3W 506       2.378   5.806  16.253  1.00  0.00      WT1  O
-ATOM    107  H1  TIP3W 506       2.157   6.161  17.099  1.00  0.00      WT1  H
-ATOM    108  H2  TIP3W 506       3.301   6.032  16.126  1.00  0.00      WT1  H
-ATOM    109  OH2 TIP3W 507       6.382  22.271   2.319  1.00  0.00      WT1  O
-ATOM    110  H1  TIP3W 507       5.550  22.035   1.847  1.00  0.00      WT1  H
-ATOM    111  H2  TIP3W 507       6.859  21.472   2.192  1.00  0.00      WT1  H
-ATOM    112  OH2 TIP3W 509       4.017   3.905  19.418  1.00  0.00      WT1  O
-ATOM    113  H1  TIP3W 509       3.142   4.042  19.132  1.00  0.00      WT1  H
-ATOM    114  H2  TIP3W 509       4.582   4.727  19.295  1.00  0.00      WT1  H
-ATOM    115  OH2 TIP3W 511       2.344  20.472  21.631  1.00  0.00      WT1  O
-ATOM    116  H1  TIP3W 511       2.932  20.821  20.945  1.00  0.00      WT1  H
-ATOM    117  H2  TIP3W 511       1.467  20.548  21.138  1.00  0.00      WT1  H
-ATOM    118  OH2 TIP3W 517      14.526  10.532  20.137  1.00  0.00      WT1  O
-ATOM    119  H1  TIP3W 517      14.162   9.733  20.503  1.00  0.00      WT1  H
-ATOM    120  H2  TIP3W 517      14.466  10.420  19.194  1.00  0.00      WT1  H
-ATOM    121  OH2 TIP3W 533       5.573  14.804  19.090  1.00  0.00      WT1  O
-ATOM    122  H1  TIP3W 533       5.959  15.339  19.808  1.00  0.00      WT1  H
-ATOM    123  H2  TIP3W 533       5.869  15.413  18.331  1.00  0.00      WT1  H
-ATOM    124  OH2 TIP3W 543       5.458  13.097   4.589  1.00  0.00      WT1  O
-ATOM    125  H1  TIP3W 543       5.673  13.019   3.612  1.00  0.00      WT1  H
-ATOM    126  H2  TIP3W 543       4.899  13.894   4.657  1.00  0.00      WT1  H
-ATOM    127  OH2 TIP3W 550       4.552   1.370  20.330  1.00  0.00      WT1  O
-ATOM    128  H1  TIP3W 550       4.274   2.194  19.953  1.00  0.00      WT1  H
-ATOM    129  H2  TIP3W 550       4.235   0.801  19.571  1.00  0.00      WT1  H
-ATOM    130  OH2 TIP3W 554       5.160  13.744   7.954  1.00  0.00      WT1  O
-ATOM    131  H1  TIP3W 554       6.048  13.422   8.207  1.00  0.00      WT1  H
-ATOM    132  H2  TIP3W 554       5.008  14.493   8.528  1.00  0.00      WT1  H
-ATOM    133  OH2 TIP3W 558      10.390   6.386  18.828  1.00  0.00      WT1  O
-ATOM    134  H1  TIP3W 558      10.688   6.484  19.731  1.00  0.00      WT1  H
-ATOM    135  H2  TIP3W 558       9.844   5.589  18.921  1.00  0.00      WT1  H
-ATOM    136  OH2 TIP3W 562       1.678  21.942   1.035  1.00  0.00      WT1  O
-ATOM    137  H1  TIP3W 562       1.272  21.280   1.592  1.00  0.00      WT1  H
-ATOM    138  H2  TIP3W 562       1.498  22.809   1.493  1.00  0.00      WT1  H
-ATOM    139  OH2 TIP3W 568       9.630  21.547   3.000  1.00  0.00      WT1  O
-ATOM    140  H1  TIP3W 568       9.601  22.471   2.643  1.00  0.00      WT1  H
-ATOM    141  H2  TIP3W 568       9.287  20.954   2.312  1.00  0.00      WT1  H
-ATOM    142  OH2 TIP3W 575       2.344  10.571   2.624  1.00  0.00      WT1  O
-ATOM    143  H1  TIP3W 575       2.122  10.753   3.553  1.00  0.00      WT1  H
-ATOM    144  H2  TIP3W 575       2.947   9.791   2.617  1.00  0.00      WT1  H
-ATOM    145  OH2 TIP3W 584       0.823  23.668   2.888  1.00  0.00      WT1  O
-ATOM    146  H1  TIP3W 584       1.636  23.316   3.340  1.00  0.00      WT1  H
-ATOM    147  H2  TIP3W 584       0.253  23.978   3.640  1.00  0.00      WT1  H
-ATOM    148  OH2 TIP3W 594       2.710   6.185   7.540  1.00  0.00      WT1  O
-ATOM    149  H1  TIP3W 594       2.467   6.236   6.561  1.00  0.00      WT1  H
-ATOM    150  H2  TIP3W 594       3.410   6.855   7.580  1.00  0.00      WT1  H
-ATOM    151  OH2 TIP3W 595       6.911  19.458  17.335  1.00  0.00      WT1  O
-ATOM    152  H1  TIP3W 595       7.517  20.118  16.957  1.00  0.00      WT1  H
-ATOM    153  H2  TIP3W 595       6.315  19.136  16.588  1.00  0.00      WT1  H
-ATOM    154  OH2 TIP3W 613      13.540  22.220   2.748  1.00  0.00      WT1  O
-ATOM    155  H1  TIP3W 613      12.965  22.475   3.462  1.00  0.00      WT1  H
-ATOM    156  H2  TIP3W 613      14.428  22.404   3.074  1.00  0.00      WT1  H
-ATOM    157  OH2 TIP3W 634      10.929  14.750   5.718  1.00  0.00      WT1  O
-ATOM    158  H1  TIP3W 634      10.050  14.541   5.408  1.00  0.00      WT1  H
-ATOM    159  H2  TIP3W 634      11.401  13.879   5.717  1.00  0.00      WT1  H
-ATOM    160  OH2 TIP3W 822       0.747   4.469  10.579  1.00  0.00      WT1  O
-ATOM    161  H1  TIP3W 822       0.426   3.568  10.339  1.00  0.00      WT1  H
-ATOM    162  H2  TIP3W 822       1.505   4.585   9.990  1.00  0.00      WT1  H
-ATOM    163  OH2 TIP3W 849       5.356   5.388  16.046  1.00  0.00      WT1  O
-ATOM    164  H1  TIP3W 849       5.884   6.064  16.461  1.00  0.00      WT1  H
-ATOM    165  H2  TIP3W 849       5.592   4.622  16.537  1.00  0.00      WT1  H
-ATOM    166  OH2 TIP3W 867      10.704   6.721  15.883  1.00  0.00      WT1  O
-ATOM    167  H1  TIP3W 867      10.901   6.912  16.836  1.00  0.00      WT1  H
-ATOM    168  H2  TIP3W 867      10.127   5.972  15.998  1.00  0.00      WT1  H
-ATOM    169  OH2 TIP3W 891      11.763  19.614   9.958  1.00  0.00      WT1  O
-ATOM    170  H1  TIP3W 891      12.279  20.405   9.866  1.00  0.00      WT1  H
-ATOM    171  H2  TIP3W 891      12.435  18.905   9.901  1.00  0.00      WT1  H
-ATOM    172  OH2 TIP3W 906       7.027   2.224  13.411  1.00  0.00      WT1  O
-ATOM    173  H1  TIP3W 906       6.185   2.801  13.535  1.00  0.00      WT1  H
-ATOM    174  H2  TIP3W 906       6.692   1.403  13.742  1.00  0.00      WT1  H
-ATOM    175  OH2 TIP3W 908       4.028   7.699  12.776  1.00  0.00      WT1  O
-ATOM    176  H1  TIP3W 908       4.577   7.193  12.138  1.00  0.00      WT1  H
-ATOM    177  H2  TIP3W 908       3.171   7.320  12.544  1.00  0.00      WT1  H
-ATOM    178  OH2 TIP3W 924      12.493   9.451   2.215  1.00  0.00      WT1  O
-ATOM    179  H1  TIP3W 924      12.908   9.840   2.987  1.00  0.00      WT1  H
-ATOM    180  H2  TIP3W 924      12.982   8.641   2.039  1.00  0.00      WT1  H
-ATOM    181  OH2 TIP3W 927      11.177   9.610   7.928  1.00  0.00      WT1  O
-ATOM    182  H1  TIP3W 927      10.443  10.172   8.053  1.00  0.00      WT1  H
-ATOM    183  H2  TIP3W 927      10.866   8.788   8.298  1.00  0.00      WT1  H
-ATOM    184  OH2 TIP3W 928       1.838   3.206  15.398  1.00  0.00      WT1  O
-ATOM    185  H1  TIP3W 928       2.201   4.081  15.545  1.00  0.00      WT1  H
-ATOM    186  H2  TIP3W 928       2.117   2.999  14.422  1.00  0.00      WT1  H
-ATOM    187  OH2 TIP3W 930       1.899  11.624  17.893  1.00  0.00      WT1  O
-ATOM    188  H1  TIP3W 930       1.139  11.678  17.305  1.00  0.00      WT1  H
-ATOM    189  H2  TIP3W 930       2.258  12.535  17.855  1.00  0.00      WT1  H
-ATOM    190  OH2 TIP3W 932       9.220  13.904  17.340  1.00  0.00      WT1  O
-ATOM    191  H1  TIP3W 932      10.062  14.198  17.738  1.00  0.00      WT1  H
-ATOM    192  H2  TIP3W 932       9.394  12.999  17.102  1.00  0.00      WT1  H
-ATOM    193  OH2 TIP3W 933       3.458   9.868  22.419  1.00  0.00      WT1  O
-ATOM    194  H1  TIP3W 933       4.398  10.016  22.654  1.00  0.00      WT1  H
-ATOM    195  H2  TIP3W 933       3.448  10.189  21.495  1.00  0.00      WT1  H
-ATOM    196  OH2 TIP3W 947      15.430   3.274   7.407  1.00  0.00      WT1  O
-ATOM    197  H1  TIP3W 947      15.458   2.741   8.157  1.00  0.00      WT1  H
-ATOM    198  H2  TIP3W 947      15.933   2.740   6.770  1.00  0.00      WT1  H
-ATOM    199  OH2 TIP3W 948      13.134   4.535   6.559  1.00  0.00      WT1  O
-ATOM    200  H1  TIP3W 948      12.434   3.932   6.938  1.00  0.00      WT1  H
-ATOM    201  H2  TIP3W 948      13.959   4.162   6.965  1.00  0.00      WT1  H
-ATOM    202  OH2 TIP3W 951      10.295  14.066  14.320  1.00  0.00      WT1  O
-ATOM    203  H1  TIP3W 951      10.592  14.067  15.226  1.00  0.00      WT1  H
-ATOM    204  H2  TIP3W 951       9.322  14.226  14.350  1.00  0.00      WT1  H
-ATOM    205  OH2 TIP3W 964       7.830  19.751   1.995  1.00  0.00      WT1  O
-ATOM    206  H1  TIP3W 964       7.257  19.870   1.247  1.00  0.00      WT1  H
-ATOM    207  H2  TIP3W 964       8.329  18.923   1.885  1.00  0.00      WT1  H
-ATOM    208  OH2 TIP3W 972      15.027  11.249   9.806  1.00  0.00      WT1  O
-ATOM    209  H1  TIP3W 972      15.636  10.953   9.104  1.00  0.00      WT1  H
-ATOM    210  H2  TIP3W 972      14.929  12.194   9.545  1.00  0.00      WT1  H
-ATOM    211  OH2 TIP3W 974      10.274  11.448  20.959  1.00  0.00      WT1  O
-ATOM    212  H1  TIP3W 974      10.893  11.073  21.654  1.00  0.00      WT1  H
-ATOM    213  H2  TIP3W 974      10.344  10.891  20.238  1.00  0.00      WT1  H
-ATOM    214  OH2 TIP3W 975      11.473   6.075  21.702  1.00  0.00      WT1  O
-ATOM    215  H1  TIP3W 975      12.046   5.667  22.431  1.00  0.00      WT1  H
-ATOM    216  H2  TIP3W 975      10.554   5.939  22.100  1.00  0.00      WT1  H
-ATOM    217  OH2 TIP3W 995       6.800  16.659  17.184  1.00  0.00      WT1  O
-ATOM    218  H1  TIP3W 995       7.143  16.649  16.327  1.00  0.00      WT1  H
-ATOM    219  H2  TIP3W 995       7.109  17.502  17.568  1.00  0.00      WT1  H
-ATOM    220  OH2 TIP3W1007      14.603  18.110   3.213  1.00  0.00      WT1  O
-ATOM    221  H1  TIP3W1007      14.275  17.655   3.963  1.00  0.00      WT1  H
-ATOM    222  H2  TIP3W1007      13.842  18.606   2.878  1.00  0.00      WT1  H
-ATOM    223  OH2 TIP3W1011       4.753  20.139   5.475  1.00  0.00      WT1  O
-ATOM    224  H1  TIP3W1011       4.769  21.053   5.846  1.00  0.00      WT1  H
-ATOM    225  H2  TIP3W1011       5.663  20.031   5.201  1.00  0.00      WT1  H
-ATOM    226  OH2 TIP3W1013       1.615  17.355  14.355  1.00  0.00      WT1  O
-ATOM    227  H1  TIP3W1013       1.225  16.480  14.420  1.00  0.00      WT1  H
-ATOM    228  H2  TIP3W1013       0.859  17.984  14.051  1.00  0.00      WT1  H
-ATOM    229  OH2 TIP3W1014      11.087  15.787  20.150  1.00  0.00      WT1  O
-ATOM    230  H1  TIP3W1014      11.221  14.877  19.698  1.00  0.00      WT1  H
-ATOM    231  H2  TIP3W1014      11.936  15.940  20.591  1.00  0.00      WT1  H
-ATOM    232  OH2 TIP3W1017       9.784  18.060  16.439  1.00  0.00      WT1  O
-ATOM    233  H1  TIP3W1017      10.576  18.166  15.922  1.00  0.00      WT1  H
-ATOM    234  H2  TIP3W1017       9.941  18.584  17.234  1.00  0.00      WT1  H
-ATOM    235  OH2 TIP3W1018       2.369  19.620  10.838  1.00  0.00      WT1  O
-ATOM    236  H1  TIP3W1018       2.051  19.425  11.701  1.00  0.00      WT1  H
-ATOM    237  H2  TIP3W1018       3.347  19.717  10.923  1.00  0.00      WT1  H
-ATOM    238  OH2 TIP3W1027      15.158  15.218   1.453  1.00  0.00      WT1  O
-ATOM    239  H1  TIP3W1027      15.286  16.123   1.160  1.00  0.00      WT1  H
-ATOM    240  H2  TIP3W1027      14.175  15.219   1.587  1.00  0.00      WT1  H
-ATOM    241  OH2 TIP3W1032       7.929   9.601   4.322  1.00  0.00      WT1  O
-ATOM    242  H1  TIP3W1032       7.364  10.340   3.912  1.00  0.00      WT1  H
-ATOM    243  H2  TIP3W1032       7.318   9.011   4.820  1.00  0.00      WT1  H
-ATOM    244  OH2 TIP3W1053      11.585  23.121  19.455  1.00  0.00      WT1  O
-ATOM    245  H1  TIP3W1053      12.413  23.205  19.982  1.00  0.00      WT1  H
-ATOM    246  H2  TIP3W1053      10.816  23.266  20.095  1.00  0.00      WT1  H
-ATOM    247  OH2 TIP3W1301       3.320   1.439   3.693  1.00  0.00      WT1  O
-ATOM    248  H1  TIP3W1301       3.018   1.263   2.795  1.00  0.00      WT1  H
-ATOM    249  H2  TIP3W1301       4.218   1.737   3.533  1.00  0.00      WT1  H
-ATOM    250  OH2 TIP3W1308       8.378  22.836  14.074  1.00  0.00      WT1  O
-ATOM    251  H1  TIP3W1308       9.127  23.085  13.478  1.00  0.00      WT1  H
-ATOM    252  H2  TIP3W1308       7.806  23.652  14.112  1.00  0.00      WT1  H
-ATOM    253  OH2 TIP3W1328       4.539   2.605   8.295  1.00  0.00      WT1  O
-ATOM    254  H1  TIP3W1328       5.460   2.702   8.123  1.00  0.00      WT1  H
-ATOM    255  H2  TIP3W1328       4.434   1.616   8.363  1.00  0.00      WT1  H
-ATOM    256  OH2 TIP3W1344       8.883  21.581   5.760  1.00  0.00      WT1  O
-ATOM    257  H1  TIP3W1344       8.705  22.232   6.446  1.00  0.00      WT1  H
-ATOM    258  H2  TIP3W1344       9.357  22.008   5.077  1.00  0.00      WT1  H
-ATOM    259  OH2 TIP3W1349      12.793  13.364  12.168  1.00  0.00      WT1  O
-ATOM    260  H1  TIP3W1349      12.787  13.548  11.223  1.00  0.00      WT1  H
-ATOM    261  H2  TIP3W1349      11.995  13.794  12.399  1.00  0.00      WT1  H
-ATOM    262  OH2 TIP3W1352       6.667   7.547   9.646  1.00  0.00      WT1  O
-ATOM    263  H1  TIP3W1352       6.103   6.975  10.296  1.00  0.00      WT1  H
-ATOM    264  H2  TIP3W1352       7.558   7.292  10.046  1.00  0.00      WT1  H
-ATOM    265  OH2 TIP3W1354       0.182  23.403  21.361  1.00  0.00      WT1  O
-ATOM    266  H1  TIP3W1354       0.301  23.585  22.346  1.00  0.00      WT1  H
-ATOM    267  H2  TIP3W1354       1.001  22.867  21.220  1.00  0.00      WT1  H
-ATOM    268  OH2 TIP3W1355      11.347  16.007  23.148  1.00  0.00      WT1  O
-ATOM    269  H1  TIP3W1355      11.779  15.126  23.087  1.00  0.00      WT1  H
-ATOM    270  H2  TIP3W1355      10.586  15.923  22.581  1.00  0.00      WT1  H
-ATOM    271  OH2 TIP3W1367      10.129  17.485   6.550  1.00  0.00      WT1  O
-ATOM    272  H1  TIP3W1367       9.231  17.467   6.920  1.00  0.00      WT1  H
-ATOM    273  H2  TIP3W1367      10.108  16.702   5.985  1.00  0.00      WT1  H
-ATOM    274  OH2 TIP3W1370       4.654   5.717   5.023  1.00  0.00      WT1  O
-ATOM    275  H1  TIP3W1370       5.059   5.126   4.395  1.00  0.00      WT1  H
-ATOM    276  H2  TIP3W1370       5.409   5.785   5.634  1.00  0.00      WT1  H
-ATOM    277  OH2 TIP3W1371      12.336  14.905   9.350  1.00  0.00      WT1  O
-ATOM    278  H1  TIP3W1371      11.849  15.588   8.883  1.00  0.00      WT1  H
-ATOM    279  H2  TIP3W1371      11.568  14.375   9.770  1.00  0.00      WT1  H
-ATOM    280  OH2 TIP3W1374       5.488  14.255  13.212  1.00  0.00      WT1  O
-ATOM    281  H1  TIP3W1374       6.279  14.126  13.709  1.00  0.00      WT1  H
-ATOM    282  H2  TIP3W1374       4.864  13.991  13.878  1.00  0.00      WT1  H
-ATOM    283  OH2 TIP3W1387       3.686   8.353   3.401  1.00  0.00      WT1  O
-ATOM    284  H1  TIP3W1387       4.494   7.930   3.084  1.00  0.00      WT1  H
-ATOM    285  H2  TIP3W1387       3.041   7.727   3.197  1.00  0.00      WT1  H
-ATOM    286  OH2 TIP3W1388      15.005  14.526  19.133  1.00  0.00      WT1  O
-ATOM    287  H1  TIP3W1388      15.742  13.941  19.238  1.00  0.00      WT1  H
-ATOM    288  H2  TIP3W1388      14.746  14.453  18.188  1.00  0.00      WT1  H
-ATOM    289  OH2 TIP3W1389      15.427  13.899  13.418  1.00  0.00      WT1  O
-ATOM    290  H1  TIP3W1389      15.598  14.703  13.915  1.00  0.00      WT1  H
-ATOM    291  H2  TIP3W1389      14.569  14.032  12.994  1.00  0.00      WT1  H
-ATOM    292  OH2 TIP3W1392      15.117  16.342  15.320  1.00  0.00      WT1  O
-ATOM    293  H1  TIP3W1392      14.190  16.658  15.235  1.00  0.00      WT1  H
-ATOM    294  H2  TIP3W1392      15.725  17.080  14.950  1.00  0.00      WT1  H
-ATOM    295  OH2 TIP3W1407      13.263  23.513   7.326  1.00  0.00      WT1  O
-ATOM    296  H1  TIP3W1407      14.083  23.900   7.689  1.00  0.00      WT1  H
-ATOM    297  H2  TIP3W1407      13.669  22.803   6.739  1.00  0.00      WT1  H
-ATOM    298  OH2 TIP3W1411      10.030  11.441   3.434  1.00  0.00      WT1  O
-ATOM    299  H1  TIP3W1411       9.274  10.827   3.422  1.00  0.00      WT1  H
-ATOM    300  H2  TIP3W1411      10.533  11.362   2.661  1.00  0.00      WT1  H
-ATOM    301  OH2 TIP3W1412      10.550   9.544  11.315  1.00  0.00      WT1  O
-ATOM    302  H1  TIP3W1412      10.055  10.343  11.396  1.00  0.00      WT1  H
-ATOM    303  H2  TIP3W1412      11.460   9.846  11.337  1.00  0.00      WT1  H
-ATOM    304  OH2 TIP3W1414       2.005  17.796  21.122  1.00  0.00      WT1  O
-ATOM    305  H1  TIP3W1414       2.773  17.325  21.598  1.00  0.00      WT1  H
-ATOM    306  H2  TIP3W1414       2.173  18.758  21.265  1.00  0.00      WT1  H
-ATOM    307  OH2 TIP3W1415      13.553  15.240  21.435  1.00  0.00      WT1  O
-ATOM    308  H1  TIP3W1415      14.103  14.959  20.726  1.00  0.00      WT1  H
-ATOM    309  H2  TIP3W1415      13.422  14.470  21.979  1.00  0.00      WT1  H
-ATOM    310  OH2 TIP3W1418      11.456   2.350  19.585  1.00  0.00      WT1  O
-ATOM    311  H1  TIP3W1418      10.731   2.931  19.730  1.00  0.00      WT1  H
-ATOM    312  H2  TIP3W1418      11.546   1.862  20.401  1.00  0.00      WT1  H
-ATOM    313  OH2 TIP3W1428      13.068   2.914  10.149  1.00  0.00      WT1  O
-ATOM    314  H1  TIP3W1428      12.803   2.473   9.295  1.00  0.00      WT1  H
-ATOM    315  H2  TIP3W1428      14.010   2.849  10.112  1.00  0.00      WT1  H
-ATOM    316  OH2 TIP3W1429       5.450   9.067   5.337  1.00  0.00      WT1  O
-ATOM    317  H1  TIP3W1429       4.722   8.840   4.711  1.00  0.00      WT1  H
-ATOM    318  H2  TIP3W1429       4.939   8.770   6.117  1.00  0.00      WT1  H
-ATOM    319  OH2 TIP3W1433       3.297  18.771  17.303  1.00  0.00      WT1  O
-ATOM    320  H1  TIP3W1433       3.913  19.272  17.825  1.00  0.00      WT1  H
-ATOM    321  H2  TIP3W1433       3.616  18.935  16.408  1.00  0.00      WT1  H
-ATOM    322  OH2 TIP3W1435       6.597  15.954  21.463  1.00  0.00      WT1  O
-ATOM    323  H1  TIP3W1435       7.157  15.160  21.200  1.00  0.00      WT1  H
-ATOM    324  H2  TIP3W1435       7.205  16.451  22.021  1.00  0.00      WT1  H
-ATOM    325  OH2 TIP3W1440       1.443   3.980  18.627  1.00  0.00      WT1  O
-ATOM    326  H1  TIP3W1440       1.536   3.050  18.247  1.00  0.00      WT1  H
-ATOM    327  H2  TIP3W1440       0.589   4.282  18.256  1.00  0.00      WT1  H
-ATOM    328  OH2 TIP3W1451       3.248  22.876   3.701  1.00  0.00      WT1  O
-ATOM    329  H1  TIP3W1451       2.662  22.334   4.248  1.00  0.00      WT1  H
-ATOM    330  H2  TIP3W1451       4.106  22.410   3.781  1.00  0.00      WT1  H
-ATOM    331  OH2 TIP3W1454       8.943  19.607   9.393  1.00  0.00      WT1  O
-ATOM    332  H1  TIP3W1454       9.890  19.666   9.174  1.00  0.00      WT1  H
-ATOM    333  H2  TIP3W1454       8.551  19.202   8.586  1.00  0.00      WT1  H
-ATOM    334  OH2 TIP3W1455       7.534  23.313  22.010  1.00  0.00      WT1  O
-ATOM    335  H1  TIP3W1455       7.309  22.777  22.738  1.00  0.00      WT1  H
-ATOM    336  H2  TIP3W1455       6.697  23.403  21.532  1.00  0.00      WT1  H
-ATOM    337  OH2 TIP3W1457      13.340  13.560  16.477  1.00  0.00      WT1  O
-ATOM    338  H1  TIP3W1457      13.400  13.568  15.542  1.00  0.00      WT1  H
-ATOM    339  H2  TIP3W1457      12.852  14.406  16.633  1.00  0.00      WT1  H
-ATOM    340  OH2 TIP3W1458       8.344   7.845  20.429  1.00  0.00      WT1  O
-ATOM    341  H1  TIP3W1458       8.479   8.292  21.236  1.00  0.00      WT1  H
-ATOM    342  H2  TIP3W1458       9.102   8.059  19.900  1.00  0.00      WT1  H
-ATOM    343  OH2 TIP3W1474       6.901  21.557   9.326  1.00  0.00      WT1  O
-ATOM    344  H1  TIP3W1474       7.410  20.744   9.384  1.00  0.00      WT1  H
-ATOM    345  H2  TIP3W1474       7.474  22.077   8.759  1.00  0.00      WT1  H
-ATOM    346  OH2 TIP3W1494      14.403   7.815  15.212  1.00  0.00      WT1  O
-ATOM    347  H1  TIP3W1494      13.532   8.206  14.911  1.00  0.00      WT1  H
-ATOM    348  H2  TIP3W1494      14.885   7.681  14.373  1.00  0.00      WT1  H
-ATOM    349  OH2 TIP3W1497       6.857  11.138   6.829  1.00  0.00      WT1  O
-ATOM    350  H1  TIP3W1497       6.107  11.750   6.800  1.00  0.00      WT1  H
-ATOM    351  H2  TIP3W1497       6.480  10.387   6.353  1.00  0.00      WT1  H
-ATOM    352  OH2 TIP3W1512      10.309  21.500  11.481  1.00  0.00      WT1  O
-ATOM    353  H1  TIP3W1512      11.014  20.928  11.185  1.00  0.00      WT1  H
-ATOM    354  H2  TIP3W1512       9.595  20.961  11.183  1.00  0.00      WT1  H
-ATOM    355  OH2 TIP3W1532      13.235  22.943  15.633  1.00  0.00      WT1  O
-ATOM    356  H1  TIP3W1532      12.613  22.525  16.194  1.00  0.00      WT1  H
-ATOM    357  H2  TIP3W1532      14.027  22.981  16.180  1.00  0.00      WT1  H
-ATOM    358  OH2 TIP3W1559       6.818  20.066  20.150  1.00  0.00      WT1  O
-ATOM    359  H1  TIP3W1559       7.686  20.067  20.626  1.00  0.00      WT1  H
-ATOM    360  H2  TIP3W1559       6.969  19.869  19.212  1.00  0.00      WT1  H
-ATOM    361  OH2 TIP3W1611       7.975  20.030  22.745  1.00  0.00      WT1  O
-ATOM    362  H1  TIP3W1611       8.632  20.654  22.435  1.00  0.00      WT1  H
-ATOM    363  H2  TIP3W1611       7.441  20.490  23.501  1.00  0.00      WT1  H
-ATOM    364  OH2 TIP3W1707      12.113   0.921   4.942  1.00  0.00      WT1  O
-ATOM    365  H1  TIP3W1707      12.819   0.635   5.562  1.00  0.00      WT1  H
-ATOM    366  H2  TIP3W1707      11.814   1.896   5.223  1.00  0.00      WT1  H
-ATOM    367  OH2 TIP3W1723       9.197   4.375  15.964  1.00  0.00      WT1  O
-ATOM    368  H1  TIP3W1723       9.163   3.590  15.387  1.00  0.00      WT1  H
-ATOM    369  H2  TIP3W1723       8.516   4.167  16.604  1.00  0.00      WT1  H
-ATOM    370  OH2 TIP3W1725       2.421   3.775   5.058  1.00  0.00      WT1  O
-ATOM    371  H1  TIP3W1725       2.684   2.934   4.652  1.00  0.00      WT1  H
-ATOM    372  H2  TIP3W1725       3.219   4.340   5.048  1.00  0.00      WT1  H
-ATOM    373  OH2 TIP3W1729       6.794   6.875  22.997  1.00  0.00      WT1  O
-ATOM    374  H1  TIP3W1729       7.166   7.815  23.093  1.00  0.00      WT1  H
-ATOM    375  H2  TIP3W1729       5.834   7.029  23.036  1.00  0.00      WT1  H
-ATOM    376  OH2 TIP3W1730      11.518   2.141  14.835  1.00  0.00      WT1  O
-ATOM    377  H1  TIP3W1730      11.356   2.769  14.101  1.00  0.00      WT1  H
-ATOM    378  H2  TIP3W1730      12.345   1.727  14.583  1.00  0.00      WT1  H
-ATOM    379  OH2 TIP3W1733       3.174   1.584  16.976  1.00  0.00      WT1  O
-ATOM    380  H1  TIP3W1733       2.370   2.077  16.810  1.00  0.00      WT1  H
-ATOM    381  H2  TIP3W1733       3.270   0.961  16.252  1.00  0.00      WT1  H
-ATOM    382  OH2 TIP3W1746      10.848  10.071  18.631  1.00  0.00      WT1  O
-ATOM    383  H1  TIP3W1746      10.345  10.477  17.907  1.00  0.00      WT1  H
-ATOM    384  H2  TIP3W1746      11.663  10.551  18.638  1.00  0.00      WT1  H
-ATOM    385  OH2 TIP3W1752      12.069   8.766  23.082  1.00  0.00      WT1  O
-ATOM    386  H1  TIP3W1752      12.023   9.290  23.888  1.00  0.00      WT1  H
-ATOM    387  H2  TIP3W1752      11.590   7.956  23.400  1.00  0.00      WT1  H
-ATOM    388  OH2 TIP3W1764       5.141   1.611   0.499  1.00  0.00      WT1  O
-ATOM    389  H1  TIP3W1764       4.697   1.110   1.234  1.00  0.00      WT1  H
-ATOM    390  H2  TIP3W1764       6.031   1.302   0.586  1.00  0.00      WT1  H
-ATOM    391  OH2 TIP3W1771       2.509   3.505  12.910  1.00  0.00      WT1  O
-ATOM    392  H1  TIP3W1771       2.114   4.138  12.315  1.00  0.00      WT1  H
-ATOM    393  H2  TIP3W1771       2.715   2.712  12.383  1.00  0.00      WT1  H
-ATOM    394  OH2 TIP3W1773      14.354   1.352  14.004  1.00  0.00      WT1  O
-ATOM    395  H1  TIP3W1773      14.694   0.623  14.565  1.00  0.00      WT1  H
-ATOM    396  H2  TIP3W1773      14.573   2.195  14.426  1.00  0.00      WT1  H
-ATOM    397  OH2 TIP3W1788      14.578  23.489  17.850  1.00  0.00      WT1  O
-ATOM    398  H1  TIP3W1788      15.476  23.267  17.861  1.00  0.00      WT1  H
-ATOM    399  H2  TIP3W1788      14.359  23.484  18.771  1.00  0.00      WT1  H
-ATOM    400  OH2 TIP3W1789       5.461   6.754   1.943  1.00  0.00      WT1  O
-ATOM    401  H1  TIP3W1789       6.412   6.627   2.018  1.00  0.00      WT1  H
-ATOM    402  H2  TIP3W1789       5.209   5.956   1.434  1.00  0.00      WT1  H
-ATOM    403  OH2 TIP3W1795      14.101   1.902  22.316  1.00  0.00      WT1  O
-ATOM    404  H1  TIP3W1795      14.886   2.398  22.002  1.00  0.00      WT1  H
-ATOM    405  H2  TIP3W1795      14.108   1.041  21.813  1.00  0.00      WT1  H
-ATOM    406  OH2 TIP3W1813       6.142  11.858  16.052  1.00  0.00      WT1  O
-ATOM    407  H1  TIP3W1813       5.762  12.642  15.675  1.00  0.00      WT1  H
-ATOM    408  H2  TIP3W1813       5.566  11.146  15.661  1.00  0.00      WT1  H
-ATOM    409  OH2 TIP3W1814      11.187  19.104  18.681  1.00  0.00      WT1  O
-ATOM    410  H1  TIP3W1814      12.029  18.566  18.863  1.00  0.00      WT1  H
-ATOM    411  H2  TIP3W1814      10.574  18.773  19.364  1.00  0.00      WT1  H
-ATOM    412  OH2 TIP3W1829      11.780  13.509   0.983  1.00  0.00      WT1  O
-ATOM    413  H1  TIP3W1829      12.311  13.422   1.794  1.00  0.00      WT1  H
-ATOM    414  H2  TIP3W1829      12.379  13.816   0.300  1.00  0.00      WT1  H
-ATOM    415  OH2 TIP3W1830      13.410  13.796   3.206  1.00  0.00      WT1  O
-ATOM    416  H1  TIP3W1830      12.860  13.342   3.952  1.00  0.00      WT1  H
-ATOM    417  H2  TIP3W1830      14.378  13.624   3.486  1.00  0.00      WT1  H
-ATOM    418  OH2 TIP3W1831       7.314   0.228   9.152  1.00  0.00      WT1  O
-ATOM    419  H1  TIP3W1831       7.447   0.196   8.157  1.00  0.00      WT1  H
-ATOM    420  H2  TIP3W1831       8.219   0.336   9.426  1.00  0.00      WT1  H
-ATOM    421  OH2 TIP3W1853       0.289  10.538  13.468  1.00  0.00      WT1  O
-ATOM    422  H1  TIP3W1853       0.286  10.937  12.602  1.00  0.00      WT1  H
-ATOM    423  H2  TIP3W1853       1.262  10.357  13.669  1.00  0.00      WT1  H
-ATOM    424  OH2 TIP3W1856      12.440  12.407   5.370  1.00  0.00      WT1  O
-ATOM    425  H1  TIP3W1856      11.652  11.887   5.105  1.00  0.00      WT1  H
-ATOM    426  H2  TIP3W1856      12.893  11.867   5.977  1.00  0.00      WT1  H
-ATOM    427  OH2 TIP3W1871       6.968  11.629   2.353  1.00  0.00      WT1  O
-ATOM    428  H1  TIP3W1871       6.575  10.896   1.807  1.00  0.00      WT1  H
-ATOM    429  H2  TIP3W1871       7.083  12.290   1.590  1.00  0.00      WT1  H
-ATOM    430  OH2 TIP3W1873      13.533  10.550   7.160  1.00  0.00      WT1  O
-ATOM    431  H1  TIP3W1873      12.608  10.309   7.490  1.00  0.00      WT1  H
-ATOM    432  H2  TIP3W1873      14.008  10.940   7.925  1.00  0.00      WT1  H
-ATOM    433  OH2 TIP3W1874      13.043  18.831  22.933  1.00  0.00      WT1  O
-ATOM    434  H1  TIP3W1874      13.439  17.936  22.986  1.00  0.00      WT1  H
-ATOM    435  H2  TIP3W1874      12.139  18.764  23.145  1.00  0.00      WT1  H
-ATOM    436  OH2 TIP3W1894      11.706  15.811  16.829  1.00  0.00      WT1  O
-ATOM    437  H1  TIP3W1894      10.892  16.347  16.590  1.00  0.00      WT1  H
-ATOM    438  H2  TIP3W1894      12.344  16.466  17.162  1.00  0.00      WT1  H
-ATOM    439  OH2 TIP3W1911      11.642  19.030   4.866  1.00  0.00      WT1  O
-ATOM    440  H1  TIP3W1911      10.752  18.786   5.209  1.00  0.00      WT1  H
-ATOM    441  H2  TIP3W1911      11.534  19.147   3.897  1.00  0.00      WT1  H
-ATOM    442  OH2 TIP3W1912      13.550  21.522   9.565  1.00  0.00      WT1  O
-ATOM    443  H1  TIP3W1912      13.279  21.744   8.655  1.00  0.00      WT1  H
-ATOM    444  H2  TIP3W1912      13.859  22.419   9.914  1.00  0.00      WT1  H
-ATOM    445  OH2 TIP3W1914      12.001  20.877  14.108  1.00  0.00      WT1  O
-ATOM    446  H1  TIP3W1914      12.060  21.566  14.774  1.00  0.00      WT1  H
-ATOM    447  H2  TIP3W1914      11.186  21.104  13.629  1.00  0.00      WT1  H
-ATOM    448  OH2 TIP3W1915      12.814  17.906   7.383  1.00  0.00      WT1  O
-ATOM    449  H1  TIP3W1915      13.379  17.410   6.688  1.00  0.00      WT1  H
-ATOM    450  H2  TIP3W1915      11.963  17.994   6.954  1.00  0.00      WT1  H
-ATOM    451  OH2 TIP3W1952      15.989  19.751   4.862  1.00  0.00      WT1  O
-ATOM    452  H1  TIP3W1952      15.952  20.632   4.460  1.00  0.00      WT1  H
-ATOM    453  H2  TIP3W1952      15.557  19.210   4.188  1.00  0.00      WT1  H
-ATOM    454  OH2 TIP3W2123      10.963   1.737  11.790  1.00  0.00      WT1  O
-ATOM    455  H1  TIP3W2123      10.319   2.240  11.334  1.00  0.00      WT1  H
-ATOM    456  H2  TIP3W2123      11.709   2.167  11.210  1.00  0.00      WT1  H
-ATOM    457  OH2 TIP3W2163       5.526   8.369  14.858  1.00  0.00      WT1  O
-ATOM    458  H1  TIP3W2163       4.950   8.218  14.072  1.00  0.00      WT1  H
-ATOM    459  H2  TIP3W2163       4.945   8.919  15.363  1.00  0.00      WT1  H
-ATOM    460  OH2 TIP3W2165      14.776   4.939  12.443  1.00  0.00      WT1  O
-ATOM    461  H1  TIP3W2165      14.636   5.952  12.252  1.00  0.00      WT1  H
-ATOM    462  H2  TIP3W2165      13.865   4.712  12.604  1.00  0.00      WT1  H
-ATOM    463  OH2 TIP3W2167       7.529   4.508   1.396  1.00  0.00      WT1  O
-ATOM    464  H1  TIP3W2167       8.313   4.582   0.857  1.00  0.00      WT1  H
-ATOM    465  H2  TIP3W2167       6.783   4.511   0.768  1.00  0.00      WT1  H
-ATOM    466  OH2 TIP3W2172      11.435   0.836  22.059  1.00  0.00      WT1  O
-ATOM    467  H1  TIP3W2172      11.858   0.103  21.657  1.00  0.00      WT1  H
-ATOM    468  H2  TIP3W2172      12.219   1.281  22.508  1.00  0.00      WT1  H
-ATOM    469  OH2 TIP3W2227      11.200   4.151   3.471  1.00  0.00      WT1  O
-ATOM    470  H1  TIP3W2227      12.053   4.360   3.928  1.00  0.00      WT1  H
-ATOM    471  H2  TIP3W2227      10.572   4.426   4.138  1.00  0.00      WT1  H
-ATOM    472  OH2 TIP3W2231       4.884   4.081  13.713  1.00  0.00      WT1  O
-ATOM    473  H1  TIP3W2231       4.970   4.746  14.373  1.00  0.00      WT1  H
-ATOM    474  H2  TIP3W2231       3.932   3.975  13.593  1.00  0.00      WT1  H
-ATOM    475  OH2 TIP3W2244      13.867   4.624   3.954  1.00  0.00      WT1  O
-ATOM    476  H1  TIP3W2244      14.067   4.641   4.904  1.00  0.00      WT1  H
-ATOM    477  H2  TIP3W2244      14.122   5.494   3.648  1.00  0.00      WT1  H
-ATOM    478  OH2 TIP3W2270       3.174  11.159   5.954  1.00  0.00      WT1  O
-ATOM    479  H1  TIP3W2270       3.904  11.073   5.352  1.00  0.00      WT1  H
-ATOM    480  H2  TIP3W2270       3.204  12.104   6.129  1.00  0.00      WT1  H
-ATOM    481  OH2 TIP3W2272      12.922   2.911  17.412  1.00  0.00      WT1  O
-ATOM    482  H1  TIP3W2272      12.421   2.431  18.089  1.00  0.00      WT1  H
-ATOM    483  H2  TIP3W2272      12.240   2.996  16.701  1.00  0.00      WT1  H
-ATOM    484  OH2 TIP3W2277      13.644   7.961  20.946  1.00  0.00      WT1  O
-ATOM    485  H1  TIP3W2277      13.183   7.158  20.680  1.00  0.00      WT1  H
-ATOM    486  H2  TIP3W2277      13.018   8.315  21.687  1.00  0.00      WT1  H
-ATOM    487  OH2 TIP3W2280       6.612   3.396  17.042  1.00  0.00      WT1  O
-ATOM    488  H1  TIP3W2280       6.138   2.987  17.830  1.00  0.00      WT1  H
-ATOM    489  H2  TIP3W2280       6.248   2.883  16.306  1.00  0.00      WT1  H
-ATOM    490  OH2 TIP3W2288       3.628  15.453   9.684  1.00  0.00      WT1  O
-ATOM    491  H1  TIP3W2288       3.604  16.368   9.365  1.00  0.00      WT1  H
-ATOM    492  H2  TIP3W2288       3.266  15.478  10.592  1.00  0.00      WT1  H
-ATOM    493  OH2 TIP3W2293       1.641  18.264   8.136  1.00  0.00      WT1  O
-ATOM    494  H1  TIP3W2293       0.755  18.490   8.008  1.00  0.00      WT1  H
-ATOM    495  H2  TIP3W2293       1.981  19.003   8.665  1.00  0.00      WT1  H
-ATOM    496  OH2 TIP3W2295       8.716   0.819  21.571  1.00  0.00      WT1  O
-ATOM    497  H1  TIP3W2295       8.359   0.399  22.460  1.00  0.00      WT1  H
-ATOM    498  H2  TIP3W2295       9.622   1.046  21.690  1.00  0.00      WT1  H
-ATOM    499  OH2 TIP3W2309      14.269  10.001   4.369  1.00  0.00      WT1  O
-ATOM    500  H1  TIP3W2309      14.973  10.528   4.752  1.00  0.00      WT1  H
-ATOM    501  H2  TIP3W2309      13.690   9.859   5.092  1.00  0.00      WT1  H
-ATOM    502  OH2 TIP3W2311      14.691  13.817   9.050  1.00  0.00      WT1  O
-ATOM    503  H1  TIP3W2311      15.162  14.372   8.385  1.00  0.00      WT1  H
-ATOM    504  H2  TIP3W2311      13.821  14.250   9.113  1.00  0.00      WT1  H
-ATOM    505  OH2 TIP3W2316      12.273   5.424  10.404  1.00  0.00      WT1  O
-ATOM    506  H1  TIP3W2316      12.384   4.472  10.210  1.00  0.00      WT1  H
-ATOM    507  H2  TIP3W2316      13.153   5.714  10.501  1.00  0.00      WT1  H
-ATOM    508  OH2 TIP3W2317       3.759  13.253  15.143  1.00  0.00      WT1  O
-ATOM    509  H1  TIP3W2317       3.552  13.546  16.059  1.00  0.00      WT1  H
-ATOM    510  H2  TIP3W2317       2.862  13.321  14.740  1.00  0.00      WT1  H
-ATOM    511  OH2 TIP3W2335       7.319  14.432  15.015  1.00  0.00      WT1  O
-ATOM    512  H1  TIP3W2335       7.633  15.319  14.742  1.00  0.00      WT1  H
-ATOM    513  H2  TIP3W2335       7.702  14.303  15.933  1.00  0.00      WT1  H
-ATOM    514  OH2 TIP3W2357       3.117  11.819  10.070  1.00  0.00      WT1  O
-ATOM    515  H1  TIP3W2357       3.490  12.496   9.523  1.00  0.00      WT1  H
-ATOM    516  H2  TIP3W2357       3.937  11.583  10.539  1.00  0.00      WT1  H
-ATOM    517  OH2 TIP3W2358       0.549  16.393  10.366  1.00  0.00      WT1  O
-ATOM    518  H1  TIP3W2358       1.292  16.322  11.016  1.00  0.00      WT1  H
-ATOM    519  H2  TIP3W2358       0.665  17.283   9.972  1.00  0.00      WT1  H
-ATOM    520  OH2 TIP3W2607      10.050   5.605   5.758  1.00  0.00      WT1  O
-ATOM    521  H1  TIP3W2607      10.155   6.554   5.556  1.00  0.00      WT1  H
-ATOM    522  H2  TIP3W2607      10.797   5.389   6.309  1.00  0.00      WT1  H
-ATOM    523  OH2 TIP3W2608       7.881   3.518   5.700  1.00  0.00      WT1  O
-ATOM    524  H1  TIP3W2608       8.550   4.225   5.812  1.00  0.00      WT1  H
-ATOM    525  H2  TIP3W2608       7.070   3.834   6.169  1.00  0.00      WT1  H
-ATOM    526  OH2 TIP3W2634       8.559   3.515  11.535  1.00  0.00      WT1  O
-ATOM    527  H1  TIP3W2634       8.435   4.298  12.155  1.00  0.00      WT1  H
-ATOM    528  H2  TIP3W2634       7.955   2.899  11.952  1.00  0.00      WT1  H
-ATOM    529  OH2 TIP3W2669      13.039  10.511  11.777  1.00  0.00      WT1  O
-ATOM    530  H1  TIP3W2669      13.825  10.589  11.282  1.00  0.00      WT1  H
-ATOM    531  H2  TIP3W2669      12.883  11.473  11.916  1.00  0.00      WT1  H
-ATOM    532  OH2 TIP3W2691      15.316   3.976  15.033  1.00  0.00      WT1  O
-ATOM    533  H1  TIP3W2691      15.353   4.265  14.065  1.00  0.00      WT1  H
-ATOM    534  H2  TIP3W2691      14.585   4.533  15.460  1.00  0.00      WT1  H
-ATOM    535  OH2 TIP3W2694       8.400   5.552  13.557  1.00  0.00      WT1  O
-ATOM    536  H1  TIP3W2694       9.070   5.240  14.185  1.00  0.00      WT1  H
-ATOM    537  H2  TIP3W2694       7.739   5.945  14.163  1.00  0.00      WT1  H
-ATOM    538  OH2 TIP3W2714       4.281  21.161  19.066  1.00  0.00      WT1  O
-ATOM    539  H1  TIP3W2714       5.157  21.058  19.381  1.00  0.00      WT1  H
-ATOM    540  H2  TIP3W2714       4.169  22.110  18.904  1.00  0.00      WT1  H
-ATOM    541  OH2 TIP3W2732      13.870   7.474  12.187  1.00  0.00      WT1  O
-ATOM    542  H1  TIP3W2732      13.209   8.073  12.633  1.00  0.00      WT1  H
-ATOM    543  H2  TIP3W2732      14.457   8.029  11.659  1.00  0.00      WT1  H
-ATOM    544  OH2 TIP3W2735      13.600  17.247   9.998  1.00  0.00      WT1  O
-ATOM    545  H1  TIP3W2735      13.256  16.385  10.107  1.00  0.00      WT1  H
-ATOM    546  H2  TIP3W2735      13.616  17.337   9.047  1.00  0.00      WT1  H
-ATOM    547  OH2 TIP3W2758      10.099  18.083  21.099  1.00  0.00      WT1  O
-ATOM    548  H1  TIP3W2758      10.453  17.258  20.699  1.00  0.00      WT1  H
-ATOM    549  H2  TIP3W2758       9.398  17.746  21.690  1.00  0.00      WT1  H
-ATOM    550  OH2 TIP3W2778      15.465   7.955  17.814  1.00  0.00      WT1  O
-ATOM    551  H1  TIP3W2778      15.150   7.979  16.932  1.00  0.00      WT1  H
-ATOM    552  H2  TIP3W2778      14.706   7.563  18.306  1.00  0.00      WT1  H
-ATOM    553  OH2 TIP3W3010       9.016   4.086   8.814  1.00  0.00      WT1  O
-ATOM    554  H1  TIP3W3010       9.377   5.001   8.813  1.00  0.00      WT1  H
-ATOM    555  H2  TIP3W3010       8.726   3.741   9.661  1.00  0.00      WT1  H
-ATOM    556  OH2 TIP3W3072       6.439   5.144   7.455  1.00  0.00      WT1  O
-ATOM    557  H1  TIP3W3072       7.310   4.836   7.837  1.00  0.00      WT1  H
-ATOM    558  H2  TIP3W3072       6.121   5.819   8.116  1.00  0.00      WT1  H
-ATOM    559  OH2 TIP3W3096      13.331   4.563  23.416  1.00  0.00      WT1  O
-ATOM    560  H1  TIP3W3096      14.315   4.772  23.360  1.00  0.00      WT1  H
-ATOM    561  H2  TIP3W3096      13.215   3.678  23.134  1.00  0.00      WT1  H
-ATOM    562  OH2 TIP3W3134      11.401  21.480  17.136  1.00  0.00      WT1  O
-ATOM    563  H1  TIP3W3134      11.522  22.112  17.856  1.00  0.00      WT1  H
-ATOM    564  H2  TIP3W3134      11.255  20.672  17.636  1.00  0.00      WT1  H
-ATOM    565  OH2 TIP3W3173      12.076   4.645  13.566  1.00  0.00      WT1  O
-ATOM    566  H1  TIP3W3173      12.000   5.522  13.148  1.00  0.00      WT1  H
-ATOM    567  H2  TIP3W3173      11.827   4.835  14.443  1.00  0.00      WT1  H
-ATOM    568  OH2 TIP3W3177       9.131   1.075  15.841  1.00  0.00      WT1  O
-ATOM    569  H1  TIP3W3177       9.948   1.463  15.412  1.00  0.00      WT1  H
-ATOM    570  H2  TIP3W3177       9.113   0.161  15.464  1.00  0.00      WT1  H
-ATOM    571  OH2 TIP3W3196       7.694   8.338  16.687  1.00  0.00      WT1  O
-ATOM    572  H1  TIP3W3196       7.323   8.081  17.508  1.00  0.00      WT1  H
-ATOM    573  H2  TIP3W3196       6.991   8.476  16.072  1.00  0.00      WT1  H
-ATOM    574  OH2 TIP3W3218      11.912  13.212  19.726  1.00  0.00      WT1  O
-ATOM    575  H1  TIP3W3218      12.854  13.225  19.881  1.00  0.00      WT1  H
-ATOM    576  H2  TIP3W3218      11.504  12.764  20.555  1.00  0.00      WT1  H
-ATOM    577  OH2 TIP3W3223       5.115  19.820  22.632  1.00  0.00      WT1  O
-ATOM    578  H1  TIP3W3223       4.270  19.752  22.092  1.00  0.00      WT1  H
-ATOM    579  H2  TIP3W3223       5.800  19.585  21.996  1.00  0.00      WT1  H
-ATOM    580  OH2 TIP3W3303      14.170  23.047  20.478  1.00  0.00      WT1  O
-ATOM    581  H1  TIP3W3303      15.015  22.883  20.902  1.00  0.00      WT1  H
-ATOM    582  H2  TIP3W3303      13.757  22.177  20.579  1.00  0.00      WT1  H
-ATOM    583  OH2 TIP3W3304      13.163  20.489  20.636  1.00  0.00      WT1  O
-ATOM    584  H1  TIP3W3304      12.450  20.171  20.104  1.00  0.00      WT1  H
-ATOM    585  H2  TIP3W3304      13.220  19.875  21.393  1.00  0.00      WT1  H
-ATOM    586  OH2 TIP3W3447      11.316   2.273   7.956  1.00  0.00      WT1  O
-ATOM    587  H1  TIP3W3447      11.391   1.358   8.151  1.00  0.00      WT1  H
-ATOM    588  H2  TIP3W3447      10.423   2.479   8.181  1.00  0.00      WT1  H
-ATOM    589  OH2 TIP3W3545      10.407   6.649   8.888  1.00  0.00      WT1  O
-ATOM    590  H1  TIP3W3545       9.810   7.215   9.386  1.00  0.00      WT1  H
-ATOM    591  H2  TIP3W3545      11.077   6.417   9.547  1.00  0.00      WT1  H
-ATOM    592  OH2 TIP3W3596       7.574  19.420   4.717  1.00  0.00      WT1  O
-ATOM    593  H1  TIP3W3596       7.704  19.335   3.679  1.00  0.00      WT1  H
-ATOM    594  H2  TIP3W3596       7.970  20.255   4.957  1.00  0.00      WT1  H
-ATOM    595  OH2 TIP3W3650      12.254  19.676   2.229  1.00  0.00      WT1  O
-ATOM    596  H1  TIP3W3650      12.678  20.538   2.358  1.00  0.00      WT1  H
-ATOM    597  H2  TIP3W3650      12.115  19.535   1.250  1.00  0.00      WT1  H
-ATOM    598  OH2 TIP3W3660      14.036   7.730   6.644  1.00  0.00      WT1  O
-ATOM    599  H1  TIP3W3660      14.358   7.138   7.346  1.00  0.00      WT1  H
-ATOM    600  H2  TIP3W3660      13.886   8.589   7.123  1.00  0.00      WT1  H
-ATOM    601  OH2 TIP3W3977       8.900   7.310  11.290  1.00  0.00      WT1  O
-ATOM    602  H1  TIP3W3977       8.739   6.706  12.078  1.00  0.00      WT1  H
-ATOM    603  H2  TIP3W3977       9.555   8.003  11.531  1.00  0.00      WT1  H
-ATOM    604  OH2 TIP3W4012       9.495  14.416   1.979  1.00  0.00      WT1  O
-ATOM    605  H1  TIP3W4012      10.354  14.203   1.548  1.00  0.00      WT1  H
-ATOM    606  H2  TIP3W4012       9.165  13.566   2.099  1.00  0.00      WT1  H
-ATOM    607  OH2 TIP3W4036      13.605   5.353  19.280  1.00  0.00      WT1  O
-ATOM    608  H1  TIP3W4036      13.658   4.527  18.812  1.00  0.00      WT1  H
-ATOM    609  H2  TIP3W4036      12.688   5.367  19.516  1.00  0.00      WT1  H
-ATOM    610  OH2 TIP3W4074       7.334  17.973   7.090  1.00  0.00      WT1  O
-ATOM    611  H1  TIP3W4074       7.571  18.390   6.200  1.00  0.00      WT1  H
-ATOM    612  H2  TIP3W4074       6.533  17.444   6.885  1.00  0.00      WT1  H
-ATOM    613  OH2 TIP3W4077      13.912  11.040  17.383  1.00  0.00      WT1  O
-ATOM    614  H1  TIP3W4077      13.913  10.932  16.423  1.00  0.00      WT1  H
-ATOM    615  H2  TIP3W4077      13.612  11.935  17.518  1.00  0.00      WT1  H
-ATOM    616  OH2 TIP3W4501      14.682  11.334  14.388  1.00  0.00      WT1  O
-ATOM    617  H1  TIP3W4501      15.236  11.941  13.876  1.00  0.00      WT1  H
-ATOM    618  H2  TIP3W4501      14.266  10.683  13.763  1.00  0.00      WT1  H
-ATOM    619  OH2 TIP3W4515      12.414   9.004  13.909  1.00  0.00      WT1  O
-ATOM    620  H1  TIP3W4515      11.523   8.931  14.184  1.00  0.00      WT1  H
-ATOM    621  H2  TIP3W4515      12.375   9.766  13.286  1.00  0.00      WT1  H
-ATOM    622  OH2 TIP3W4809      15.898   3.293   1.648  1.00  0.00      WT1  O
-ATOM    623  H1  TIP3W4809      15.837   3.977   2.359  1.00  0.00      WT1  H
-ATOM    624  H2  TIP3W4809      15.065   2.796   1.789  1.00  0.00      WT1  H
-ATOM    625  OH2 TIP3W6240       3.080   0.949  11.788  1.00  0.00      WT1  O
-ATOM    626  H1  TIP3W6240       3.690   0.500  11.172  1.00  0.00      WT1  H
-ATOM    627  H2  TIP3W6240       2.196   0.556  11.641  1.00  0.00      WT1  H
-ATOM    628  OH2 TIP3W6671       0.897  12.813  20.940  1.00  0.00      WT1  O
-ATOM    629  H1  TIP3W6671       1.234  13.577  21.489  1.00  0.00      WT1  H
-ATOM    630  H2  TIP3W6671       1.110  12.083  21.442  1.00  0.00      WT1  H
-ATOM    631  OH2 TIP3W7222       6.255   9.802   0.364  1.00  0.00      WT1  O
-ATOM    632  H1  TIP3W7222       6.954   9.121   0.671  1.00  0.00      WT1  H
-ATOM    633  H2  TIP3W7222       5.459   9.264   0.196  1.00  0.00      WT1  H
-ATOM    634  OH2 TIP3W7479       6.140   3.669   3.704  1.00  0.00      WT1  O
-ATOM    635  H1  TIP3W7479       6.732   3.837   2.949  1.00  0.00      WT1  H
-ATOM    636  H2  TIP3W7479       6.807   3.408   4.378  1.00  0.00      WT1  H
-ATOM    637  OH2 TIP3W7510       5.150  11.685  11.994  1.00  0.00      WT1  O
-ATOM    638  H1  TIP3W7510       5.312  12.641  12.020  1.00  0.00      WT1  H
-ATOM    639  H2  TIP3W7510       5.614  11.405  12.778  1.00  0.00      WT1  H
-ATOM    640  OH2 TIP3W7563       5.196  19.304  15.315  1.00  0.00      WT1  O
-ATOM    641  H1  TIP3W7563       5.227  20.213  14.942  1.00  0.00      WT1  H
-ATOM    642  H2  TIP3W7563       5.252  18.720  14.569  1.00  0.00      WT1  H
-ATOM    643  OH2 TIP3W7630       2.179  13.464   7.177  1.00  0.00      WT1  O
-ATOM    644  H1  TIP3W7630       2.719  14.061   7.737  1.00  0.00      WT1  H
-ATOM    645  H2  TIP3W7630       1.640  13.021   7.843  1.00  0.00      WT1  H
-ATOM    646  OH2 TIP3W7631       1.926  21.439  17.027  1.00  0.00      WT1  O
-ATOM    647  H1  TIP3W7631       2.672  21.817  16.545  1.00  0.00      WT1  H
-ATOM    648  H2  TIP3W7631       2.398  20.912  17.662  1.00  0.00      WT1  H
-ATOM    649  OH2 TIP3W7707       0.688   2.781   7.114  1.00  0.00      WT1  O
-ATOM    650  H1  TIP3W7707       1.488   3.190   6.703  1.00  0.00      WT1  H
-ATOM    651  H2  TIP3W7707       0.053   3.429   6.930  1.00  0.00      WT1  H
-ATOM    652  OH2 TIP3W7985       0.449   7.366   9.140  1.00  0.00      WT1  O
-ATOM    653  H1  TIP3W7985       0.202   6.479   9.095  1.00  0.00      WT1  H
-ATOM    654  H2  TIP3W7985       0.796   7.563   8.256  1.00  0.00      WT1  H
-ATOM    655  OH2 TIP3W8023       0.913  12.320   0.937  1.00  0.00      WT1  O
-ATOM    656  H1  TIP3W8023       0.623  11.700   0.268  1.00  0.00      WT1  H
-ATOM    657  H2  TIP3W8023       1.290  11.784   1.628  1.00  0.00      WT1  H
-ATOM    658  OH2 TIP3W8029       7.889  16.997  14.360  1.00  0.00      WT1  O
-ATOM    659  H1  TIP3W8029       7.935  17.181  13.358  1.00  0.00      WT1  H
-ATOM    660  H2  TIP3W8029       8.602  17.562  14.734  1.00  0.00      WT1  H
-ATOM    661  OH2 TIP3W8046       3.230  22.882  11.736  1.00  0.00      WT1  O
-ATOM    662  H1  TIP3W8046       3.601  21.950  11.670  1.00  0.00      WT1  H
-ATOM    663  H2  TIP3W8046       2.861  22.992  10.853  1.00  0.00      WT1  H
-ATOM    664  OH2 TIP3W8064       4.620  22.335   7.130  1.00  0.00      WT1  O
-ATOM    665  H1  TIP3W8064       3.754  22.591   7.590  1.00  0.00      WT1  H
-ATOM    666  H2  TIP3W8064       5.178  22.349   7.907  1.00  0.00      WT1  H
-ATOM    667  OH2 TIP3W8068       1.124  22.962  13.514  1.00  0.00      WT1  O
-ATOM    668  H1  TIP3W8068       1.837  22.901  12.860  1.00  0.00      WT1  H
-ATOM    669  H2  TIP3W8068       0.685  23.799  13.310  1.00  0.00      WT1  H
-ATOM    670  OH2 TIP3W8364       8.561  10.924  16.881  1.00  0.00      WT1  O
-ATOM    671  H1  TIP3W8364       7.916  11.188  16.202  1.00  0.00      WT1  H
-ATOM    672  H2  TIP3W8364       8.309  10.008  17.123  1.00  0.00      WT1  H
-ATOM    673  OH2 TIP3W8403       4.751  19.009   2.814  1.00  0.00      WT1  O
-ATOM    674  H1  TIP3W8403       4.754  18.978   3.760  1.00  0.00      WT1  H
-ATOM    675  H2  TIP3W8403       5.300  18.306   2.612  1.00  0.00      WT1  H
-ATOM    676  OH2 TIP3W8411       3.406   0.117  14.493  1.00  0.00      WT1  O
-ATOM    677  H1  TIP3W8411       3.348   0.244  13.546  1.00  0.00      WT1  H
-ATOM    678  H2  TIP3W8411       4.378   0.190  14.724  1.00  0.00      WT1  H
-ATOM    679  OH2 TIP3W8425       2.278   3.922   1.200  1.00  0.00      WT1  O
-ATOM    680  H1  TIP3W8425       2.701   3.392   0.560  1.00  0.00      WT1  H
-ATOM    681  H2  TIP3W8425       1.556   3.406   1.415  1.00  0.00      WT1  H
-ATOM    682  OH2 TIP3W8441       6.246  21.216  13.564  1.00  0.00      WT1  O
-ATOM    683  H1  TIP3W8441       7.127  21.533  13.794  1.00  0.00      WT1  H
-ATOM    684  H2  TIP3W8441       5.802  22.075  13.455  1.00  0.00      WT1  H
-ATOM    685  OH2 TIP3W8466       5.348  15.459   5.988  1.00  0.00      WT1  O
-ATOM    686  H1  TIP3W8466       4.942  16.211   6.465  1.00  0.00      WT1  H
-ATOM    687  H2  TIP3W8466       4.964  14.679   6.422  1.00  0.00      WT1  H
-ATOM    688  OH2 TIP3W8468       1.312  13.577  13.829  1.00  0.00      WT1  O
-ATOM    689  H1  TIP3W8468       1.594  13.350  12.963  1.00  0.00      WT1  H
-ATOM    690  H2  TIP3W8468       0.905  14.443  13.634  1.00  0.00      WT1  H
-ATOM    691  OH2 TIP3W8491      10.395  21.375  22.397  1.00  0.00      WT1  O
-ATOM    692  H1  TIP3W8491      10.900  20.680  22.794  1.00  0.00      WT1  H
-ATOM    693  H2  TIP3W8491      10.682  22.154  22.828  1.00  0.00      WT1  H
-ATOM    694  OH2 TIP3W8528       6.013  16.085   3.326  1.00  0.00      WT1  O
-ATOM    695  H1  TIP3W8528       6.016  16.035   4.292  1.00  0.00      WT1  H
-ATOM    696  H2  TIP3W8528       5.249  15.516   3.046  1.00  0.00      WT1  H
-ATOM    697  OH2 TIP3W8534       2.184  22.110   9.500  1.00  0.00      WT1  O
-ATOM    698  H1  TIP3W8534       1.913  21.297   9.998  1.00  0.00      WT1  H
-ATOM    699  H2  TIP3W8534       1.389  22.233   8.964  1.00  0.00      WT1  H
-ATOM    700  OH2 TIP3W8536       3.207  13.979  17.772  1.00  0.00      WT1  O
-ATOM    701  H1  TIP3W8536       3.947  14.082  18.373  1.00  0.00      WT1  H
-ATOM    702  H2  TIP3W8536       2.585  14.685  17.921  1.00  0.00      WT1  H
-ATOM    703  OH2 TIP3W8548      13.639  16.098   5.269  1.00  0.00      WT1  O
-ATOM    704  H1  TIP3W8548      14.099  15.394   4.872  1.00  0.00      WT1  H
-ATOM    705  H2  TIP3W8548      12.755  15.724   5.343  1.00  0.00      WT1  H
-ATOM    706  OH2 TIP3W8556       1.981  16.635  18.663  1.00  0.00      WT1  O
-ATOM    707  H1  TIP3W8556       1.921  17.181  19.529  1.00  0.00      WT1  H
-ATOM    708  H2  TIP3W8556       2.656  17.117  18.156  1.00  0.00      WT1  H
-ATOM    709  OH2 TIP3W8760      13.457  20.491   6.545  1.00  0.00      WT1  O
-ATOM    710  H1  TIP3W8760      13.544  19.713   6.959  1.00  0.00      WT1  H
-ATOM    711  H2  TIP3W8760      13.199  20.170   5.601  1.00  0.00      WT1  H
-ATOM    712  OH2 TIP3W8780       3.438   8.099   0.316  1.00  0.00      WT1  O
-ATOM    713  H1  TIP3W8780       2.547   7.847   0.577  1.00  0.00      WT1  H
-ATOM    714  H2  TIP3W8780       3.889   7.775   1.093  1.00  0.00      WT1  H
-ATOM    715  OH2 TIP3W8801       9.016  15.690   9.485  1.00  0.00      WT1  O
-ATOM    716  H1  TIP3W8801       9.158  14.769   9.701  1.00  0.00      WT1  H
-ATOM    717  H2  TIP3W8801       8.537  15.554   8.652  1.00  0.00      WT1  H
-ATOM    718  OH2 TIP3W8822       1.562   6.536  12.239  1.00  0.00      WT1  O
-ATOM    719  H1  TIP3W8822       0.960   7.250  12.049  1.00  0.00      WT1  H
-ATOM    720  H2  TIP3W8822       1.197   5.827  11.553  1.00  0.00      WT1  H
-ATOM    721  OH2 TIP3W8829       1.314   9.385   7.173  1.00  0.00      WT1  O
-ATOM    722  H1  TIP3W8829       1.333   8.706   6.444  1.00  0.00      WT1  H
-ATOM    723  H2  TIP3W8829       2.056   9.953   6.980  1.00  0.00      WT1  H
-ATOM    724  OH2 TIP3W8843       7.572   0.420   3.478  1.00  0.00      WT1  O
-ATOM    725  H1  TIP3W8843       7.636   0.339   2.503  1.00  0.00      WT1  H
-ATOM    726  H2  TIP3W8843       6.628   0.234   3.530  1.00  0.00      WT1  H
-ATOM    727  OH2 TIP3W8845       1.133   7.080   5.078  1.00  0.00      WT1  O
-ATOM    728  H1  TIP3W8845       1.201   7.102   4.137  1.00  0.00      WT1  H
-ATOM    729  H2  TIP3W8845       0.358   6.549   5.302  1.00  0.00      WT1  H
-ATOM    730  OH2 TIP3W8865      11.515  22.342   4.827  1.00  0.00      WT1  O
-ATOM    731  H1  TIP3W8865      10.875  21.911   4.185  1.00  0.00      WT1  H
-ATOM    732  H2  TIP3W8865      11.205  21.919   5.694  1.00  0.00      WT1  H
-ATOM    733  OH2 TIP3W8869       5.279   5.755  11.457  1.00  0.00      WT1  O
-ATOM    734  H1  TIP3W8869       4.504   5.333  10.967  1.00  0.00      WT1  H
-ATOM    735  H2  TIP3W8869       5.564   4.986  12.019  1.00  0.00      WT1  H
-ATOM    736  OH2 TIP3W8887       8.890  21.041  16.070  1.00  0.00      WT1  O
-ATOM    737  H1  TIP3W8887       8.698  21.572  15.300  1.00  0.00      WT1  H
-ATOM    738  H2  TIP3W8887       9.800  21.340  16.244  1.00  0.00      WT1  H
-ATOM    739  OH2 TIP3W8895       6.000  11.283  22.324  1.00  0.00      WT1  O
-ATOM    740  H1  TIP3W8895       5.866  12.057  22.939  1.00  0.00      WT1  H
-ATOM    741  H2  TIP3W8895       5.863  11.634  21.452  1.00  0.00      WT1  H
-ATOM    742  OH2 TIP3W8905       7.834  14.408   7.527  1.00  0.00      WT1  O
-ATOM    743  H1  TIP3W8905       7.105  14.717   6.993  1.00  0.00      WT1  H
-ATOM    744  H2  TIP3W8905       8.194  13.714   6.926  1.00  0.00      WT1  H
-ATOM    745  OH2 TIP3W8931       5.667  11.812  19.542  1.00  0.00      WT1  O
-ATOM    746  H1  TIP3W8931       5.647  12.743  19.497  1.00  0.00      WT1  H
-ATOM    747  H2  TIP3W8931       5.889  11.629  18.618  1.00  0.00      WT1  H
-ATOM    748  OH2 TIP3W8932      12.997  18.576  15.207  1.00  0.00      WT1  O
-ATOM    749  H1  TIP3W8932      12.617  19.193  14.493  1.00  0.00      WT1  H
-ATOM    750  H2  TIP3W8932      13.582  19.163  15.737  1.00  0.00      WT1  H
-ATOM    751  OH2 TIP3W8935       0.675  11.574  10.952  1.00  0.00      WT1  O
-ATOM    752  H1  TIP3W8935       1.597  11.546  10.574  1.00  0.00      WT1  H
-ATOM    753  H2  TIP3W8935       0.265  12.150  10.339  1.00  0.00      WT1  H
-ATOM    754  OH2 TIP3W8949       8.782  17.187   2.362  1.00  0.00      WT1  O
-ATOM    755  H1  TIP3W8949       8.004  16.786   2.797  1.00  0.00      WT1  H
-ATOM    756  H2  TIP3W8949       9.140  16.422   1.970  1.00  0.00      WT1  H
-ATOM    757  OH2 TIP3W8956       2.113   6.516  21.893  1.00  0.00      WT1  O
-ATOM    758  H1  TIP3W8956       2.170   5.576  22.160  1.00  0.00      WT1  H
-ATOM    759  H2  TIP3W8956       2.446   6.949  22.707  1.00  0.00      WT1  H
-ATOM    760  OH2 TIP3W8977       2.583  16.123  12.046  1.00  0.00      WT1  O
-ATOM    761  H1  TIP3W8977       3.491  16.508  12.059  1.00  0.00      WT1  H
-ATOM    762  H2  TIP3W8977       2.312  16.312  12.887  1.00  0.00      WT1  H
-ATOM    763  OH2 TIP3W8988       2.246  20.883   4.995  1.00  0.00      WT1  O
-ATOM    764  H1  TIP3W8988       1.611  20.097   4.885  1.00  0.00      WT1  H
-ATOM    765  H2  TIP3W8988       3.079  20.473   5.195  1.00  0.00      WT1  H
-ATOM    766  OH2 TIP3W9082       8.156  17.564  11.520  1.00  0.00      WT1  O
-ATOM    767  H1  TIP3W9082       8.355  18.345  10.921  1.00  0.00      WT1  H
-ATOM    768  H2  TIP3W9082       8.334  16.820  10.874  1.00  0.00      WT1  H
-ATOM    769  OH2 TIP3W9096       2.915  14.197   3.393  1.00  0.00      WT1  O
-ATOM    770  H1  TIP3W9096       2.155  14.414   3.916  1.00  0.00      WT1  H
-ATOM    771  H2  TIP3W9096       2.719  13.333   3.011  1.00  0.00      WT1  H
-ATOM    772  OH2 TIP3W9226       8.578   0.832   6.351  1.00  0.00      WT1  O
-ATOM    773  H1  TIP3W9226       7.928   0.530   5.693  1.00  0.00      WT1  H
-ATOM    774  H2  TIP3W9226       8.563   1.801   6.335  1.00  0.00      WT1  H
-ATOM    775  OH2 TIP3W9241       7.287  10.172  13.815  1.00  0.00      WT1  O
-ATOM    776  H1  TIP3W9241       6.631   9.473  14.077  1.00  0.00      WT1  H
-ATOM    777  H2  TIP3W9241       8.119   9.669  13.852  1.00  0.00      WT1  H
-ATOM    778  OH2 TIP3W9250       3.347  10.487  19.814  1.00  0.00      WT1  O
-ATOM    779  H1  TIP3W9250       2.792  10.955  19.188  1.00  0.00      WT1  H
-ATOM    780  H2  TIP3W9250       4.264  10.639  19.456  1.00  0.00      WT1  H
-END
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
deleted file mode 100644
index 1f0f0f61b5..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
deleted file mode 100644
index 274d8aeb11..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
+++ /dev/null
@@ -1,16 +0,0 @@
-import "spce.lt"
-
-wat = new SPCE [260]
-
-
-
-
-
-
-
-# Open up the PDB file to count the number of water molecules inside.  (Or just
-# divide the number of atoms by 3). Put that in between the brackets ("[260]")
-#
-# The command above does not set the positions of the atoms.
-# So they will have to be loaded later from a PDB or an XYZ file.
-# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
deleted file mode 100644
index 4d8af42b5d..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
deleted file mode 100644
index d039a5370f..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
+++ /dev/null
@@ -1,61 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the data file created by run.in.npt, 
-#       then you should not need to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-
-include       system.in.settings
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt
deleted file mode 100644
index 5f5fd61bd3..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt
+++ /dev/null
@@ -1,25 +0,0 @@
-This example using the electron Force Field (eFF) was created by
-Andres Jaramillo-Botero and distributed with LAMMPS in the
-"examples/USERS/eff/CH4" subdirectory.
-The files from that example were converted into moltemplate format using
-"ltemplify.py" and then edited by hand (to rename the atom types,
-and replace all of the "pair_coeff ..." commands with "pair_coeff * *")
-
-
---- Original README: ---
-Methane, valence electron ionization and full molecule tests (spe, dynamics).
-Note: electron mass set to 1
-
-
------
-WARNING: Regarding the "run.in.ch4_ionized" file
-         As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
-         located in "orig_files/in.ch4_ionized.dynamics" (as well as the
-         files "moltemplate_files/ch4_ionized.lt" and "system.in.settings",
-         which are both derived from it) causes LAMMPS to hang.
-         Running LAMMPS on Andres' original eFF example has the same behavior.
-         This appears to be an eFF/LAMMPS issue (not a moltemplate issue).
-         The "pair_style eff/cut 100" command works, so
-         try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
-         Please let me know if you solve this issue (jewett.aij -at- g mail)
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh
deleted file mode 100644
index 527ff19442..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh
+++ /dev/null
@@ -1,3 +0,0 @@
-
-lmp_mpi -i run.in.ch4
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh
deleted file mode 100644
index 8433d10fa2..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh
+++ /dev/null
@@ -1,14 +0,0 @@
-cd moltemplate_files/
-
-  moltemplate.sh -atomstyle electron system_ch4.lt
-
-  # This will generate 3 files:
-  #  "system_ch4.data", "system_ch4.in.init", "system_ch4.in.settings"
-
-  mv -f system_ch4.data system_ch4.in.init system_ch4.in.settings ../
-
-  # optional: delete temporary files
-
-  rm -rf output_ttree
-
-cd ../
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt
deleted file mode 100644
index b5989e5a1b..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-
-CH4 {
-
-  write_once("Data Masses") {
-    @atom:C 12.01070
-    @atom:H 1.000794
-    @atom:e 1.000000
-  }
-
-  #  id      type     q   spin  eradius   x   y   z
-
-  write("Data Atoms") {
-    $atom:c  @atom:C  6.0 0 0.0 0.0 0.0 0.0
-    $atom:h1  @atom:H  1.0 0 0.0 1.0 1.0 1.0
-    $atom:h2  @atom:H  1.0 0 0.0 -1.0 -1.0 1.0
-    $atom:h3  @atom:H  1.0 0 0.0 1.0 -1.0 -1.0
-    $atom:h4  @atom:H  1.0 0 0.0 -1.0 1.0 -1.0
-    $atom:esr  @atom:e  0.0 -1 0.5 0.0 0.0 0.0
-    $atom:esR1 @atom:e  0.0 -1 1.0 1.0 1.0 1.0
-    $atom:esR2 @atom:e  0.0 -1 1.0 -1.0 -1.0 1.0
-    $atom:esR3 @atom:e  0.0 -1 1.0 1.0 -1.0 -1.0
-    $atom:esR4 @atom:e  0.0 -1 1.0 -1.0 1.0 -1.0
-    $atom:eSr  @atom:e  0.0 1 0.5 0.0 0.0 0.0
-    $atom:eSR1 @atom:e  0.0 1 1.0 1.0 1.0 1.0
-    $atom:eSR2 @atom:e  0.0 1 1.0 -1.0 -1.0 1.0
-    $atom:eSR2 @atom:e  0.0 1 1.0 1.0 -1.0 -1.0
-    $atom:eSR3 @atom:e  0.0 1 1.0 -1.0 1.0 -1.0
-  }
-
-  # -- styles and force-field parameters --
-  #    (these can be overridden later)
-
-  write_once("In Init") {
-    atom_style      electron
-    units           electron
-    pair_style      eff/cut 100.0
-    newton          on
-    comm_modify     vel yes
-  }
-  write_once("In Settings") {
-    pair_coeff * *
-  }
-
-} # end of "CH4" object definition
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt
deleted file mode 100644
index 62865418e8..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
-#          located in "orig_files/in.ch4_ionized.dynamics" (as well as the
-#          files "moltemplate_files/ch4_ionized.lt" (this file)
-#          ...causes LAMMPS to hang.
-#          Running LAMMPS on Andres' original eFF example has the same behavior.
-#          This appears to be an eFF/LAMMPS issue, not a moltemplate issue.
-#          The "pair_style eff/cut 100" command works, so
-#          try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
-#          Please let me know if you solve this issue (jewett.aij -at- g mail )
-
-
-CH4_ionized {
-
-  write_once("Data Masses") {
-    @atom:C 12.01070
-    @atom:H 1.000794
-    @atom:e 1.000000
-  }
-
-  #  id      type     q   spin  eradius   x   y   z
-
-  write("Data Atoms") {
-    $atom:c @atom:C 6.000000 0 0.0 0.000000 -0.000000 0.000000
-    $atom:h1 @atom:H 1.000000 0 0.0 1.247211 1.247211 1.247211
-    $atom:h2 @atom:H 1.000000 0 0.0 -1.247211 -1.247211 1.247211
-    $atom:h3 @atom:H 1.000000 0 0.0 1.247211 -1.247211 -1.247211
-    $atom:h4 @atom:H 1.000000 0 0.0 -1.247211 1.247211 -1.247211
-    $atom:esr @atom:e 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000
-    $atom:esR1 @atom:e 0.000000 -1 1.486181 0.979221 0.979221 0.979221
-    $atom:esR2 @atom:e 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221
-    $atom:esR3 @atom:e 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221
-    $atom:esR4 @atom:e 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221
-    $atom:eSr @atom:e 0.000000 1 0.329128 -0.000000 0.000000 0.000000
-    $atom:eSR1 @atom:e 0.000000 1 1.486181 -0.979221 -0.979221 0.979221
-    $atom:eSR2 @atom:e 0.000000 1 1.486181 0.979221 -0.979221 -0.979221
-    $atom:eSR3 @atom:e 0.000000 1 1.486181 -0.979221 0.979221 -0.979221
-  }
-
-  # -- styles and force-field parameters --
-  #    (these can be overridden later)
-
-  write_once("In Init") {
-    atom_style      electron
-    units           electron
-    pair_style      eff/cut 5000.0 0 0
-    newton          on
-    comm_modify     vel yes
-  }
-
-  write_once("In Settings") {
-    pair_coeff * *
-  }
-
-} # end of "CH4_ionized" object definition
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in
deleted file mode 100644
index 8ba9365a9b..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in
+++ /dev/null
@@ -1,42 +0,0 @@
-
-
-# ----------------- Init Section -----------------
-
-include "system_ch4.in.init"
-
-
-# ----------------- Atom Definition Section -----------------
-
-read_data "system_ch4.data"
-
-# ----------------- Settings Section -----------------
-
-include "system_ch4.in.settings"
-
-
-# ----------------- Run Section -----------------
-
-# The lines above define the system you want to simulate.
-# What you do next is up to you.
-# Typically a user would minimize and equilibrate
-# the system using commands similar to the following:
-#  ----   examples   ----
-#
-#  -- minimize --
-# minimize 1.0e-5 1.0e-7 1000 10000
-# (Note: Some fixes, for example "shake", interfere with the minimize command,
-#        You can use the "unfix" command to disable them before minimization.)
-#  -- declare time step for normal MD --
-# timestep 1.0
-#  -- run at constant pressure (Nose-Hoover)--
-# fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-#  -- ALTERNATELY, run at constant volume (Nose-Hoover) --
-# fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-#  -- ALTERNATELY, run at constant volume using Langevin dynamics. --
-#  -- (This is good for sparse CG polymers in implicit solvent.)   --
-# fix fxLAN all langevin 300.0 300.0 5000 48279
-# fix fxNVE all nve  #(<--needed by fix langevin)
-#  -- Now, finally run the simulation --
-# run   50000
-#  ---- (end of examples) ----
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt
deleted file mode 100644
index 3b0e6d7894..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt
+++ /dev/null
@@ -1,28 +0,0 @@
-
-import "ch4.lt"         # <-- defines "CH4"
-
-
-# instantiate one or more copies of the "CH4" object:
-
-# Instantiate two copies of CH4:
-
-molecule1 = new CH4.move(-5.0,0,0)
-molecule2 = new CH4.move(5.0,0,0)
-# :          :     :
-
-
-# alternate example:
-# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction:
-# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0)
-# molecules[*][*][*].move(-5,-5,-5)
-
-
-# optional "Boundary" (goes in header of generated DATA file)
-#                     (-200 200 by default)
-
-write_once("Data Boundary") {
-  -500.0 500.0 xlo xhi
-  -500.0 500.0 ylo yhi
-  -500.0 500.0 zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt
deleted file mode 100644
index cd44be380e..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-
-import "ch4.lt"                 # <-- defines "CH4"
-import "ch4_ionized.lt"         # <-- defines "CH4_ionized"
-
-
-# instantiate one or more copies of the "CH4" object:
-
-# Instantiate two copies of CH4:
-
-molecule1 = new CH4_ionized.move(-5.0,0,0)
-molecule2 = new CH4_ionized.move(5.0,0,0)
-# :          :     :
-
-
-# alternate example:
-# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction:
-# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0)
-# molecules[*][*][*].move(-5,-5,-5)
-
-
-# optional "Boundary" (goes in header of generated DATA file)
-#                     (-200 200 by default)
-
-write_once("Data Boundary") {
-  -500.0 500.0 xlo xhi
-  -500.0 500.0 ylo yhi
-  -500.0 500.0 zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README
deleted file mode 100644
index 20714b24c0..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README
+++ /dev/null
@@ -1,2 +0,0 @@
-Methane, valence electron ionization and full molecule tests (spe, min, dynamics).
-Note: electron mass set to 1
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4
deleted file mode 100644
index ebe29be4ed..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4
+++ /dev/null
@@ -1,32 +0,0 @@
-Created by AJB
-
-15 atoms
-3 atom types
-
--500.0 500.0 xlo xhi
--500.0 500.0 ylo yhi
--500.0 500.0 zlo zhi
-
-Masses
-
-1 12.01070 # C nuclei mass
-2 1.000794 # H nuclei mass
-3 1.000000 # electron mass
-
-Atoms
-#id|type|q|spin|eradius|x|y|z|
-1  1  6.0  0  0.0  0.0  0.0  0.0
-2  2  1.0  0  0.0  1.0  1.0  1.0
-3  2  1.0  0  0.0  -1.0  -1.0  1.0
-4  2  1.0  0  0.0  1.0  -1.0  -1.0
-5  2  1.0  0  0.0  -1.0  1.0  -1.0
-6  3  0.0  -1  0.5  0.0  0.0  0.0
-7  3  0.0  -1  1.0  1.0  1.0  1.0
-8  3  0.0  -1  1.0  -1.0  -1.0  1.0
-9  3  0.0  -1  1.0  1.0  -1.0  -1.0
-10  3  0.0  -1  1.0  -1.0  1.0  -1.0
-11  3  0.0  1  0.5  0.0  0.0  0.0
-12  3  0.0  1  1.0  1.0  1.0  1.0
-13  3  0.0  1  1.0  -1.0  -1.0  1.0
-14  3  0.0  1  1.0  1.0  -1.0  -1.0
-15  3  0.0  1  1.0  -1.0  1.0  -1.0
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized
deleted file mode 100644
index 8c21a281a1..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized
+++ /dev/null
@@ -1,31 +0,0 @@
-Created by AJB
-
-14 atoms
-3 atom types
-
--5000.0 5000.0 xlo xhi
--5000.0 5000.0 ylo yhi
--5000.0 5000.0 zlo zhi
-
-Masses
-
-1 12.01070 # C nuclei mass
-2 1.000794 # H nuclei mass
-3 1.000000 # electron mass
-
-Atoms
-
-1  1  6.000000  0  0.0  0.000000  -0.000000  0.000000
-2  2  1.000000  0  0.0  1.247211  1.247211  1.247211
-3  2  1.000000  0  0.0  -1.247211  -1.247211  1.247211
-4  2  1.000000  0  0.0  1.247211  -1.247211  -1.247211
-5  2  1.000000  0  0.0  -1.247211  1.247211  -1.247211
-6  3  0.000000  -1  0.329128  -0.000000  0.000000  -0.000000
-7  3  0.000000  -1  1.486181  0.979221  0.979221  0.979221
-8  3  0.000000  -1  1.486181  -0.979221  -0.979221  0.979221
-9  3  0.000000  -1  1.486181  0.979221  -0.979221  -0.979221
-10  3  0.000000  -1  1.486181  -0.979221  0.979221  -0.979221
-11  3  0.000000  1  0.329128  -0.000000  0.000000  0.000000
-12  3  0.000000  1  1.486181  -0.979221  -0.979221  0.979221
-13  3  0.000000  1  1.486181  0.979221  -0.979221  -0.979221
-14  3  0.000000  1  1.486181  -0.979221  0.979221  -0.979221
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics
deleted file mode 100644
index 2536fa8f48..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics
+++ /dev/null
@@ -1,41 +0,0 @@
-variable	sname index ch4
-log		${sname}.nve.log
-
-units 		electron
-newton		on
-boundary        f f f
-
-atom_style	electron
-
-read_data  	data.${sname}
-
-pair_style      eff/cut 100.0
-pair_coeff	* *
-
-comm_modify	vel yes	
-
-# Minimize
-min_style       cg
-compute         1 all property/atom spin eradius
-dump            1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
-min_modify      line quadratic dmax 0.1
-minimize        0 1.0e-6 1000 10000
-
-# Dynamics
-
-compute		effTemp all temp/eff
-
-thermo		1000
-thermo_style	custom step pe temp press 
-thermo_modify	temp effTemp
-
-velocity	all create 300.0 4928459 dist gaussian rot yes mom yes
-
-timestep 	0.005
-fix 		1 all nve/eff
-
-# the custom dump includes the radii
-dump            2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
-dump		3 all xyz 1000 ${sname}.nve.xyz 
-
-run 		100000
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min
deleted file mode 100644
index 69b7c15bd4..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min
+++ /dev/null
@@ -1,32 +0,0 @@
-variable	sname index ch4
-log		${sname}.nve.log
-
-units 		electron
-newton		on
-boundary        f f f
-
-atom_style	electron
-
-read_data  	data.${sname}
-
-pair_style      eff/cut 100.0
-pair_coeff	* *
-
-comm_modify	vel yes	
-
-compute         effTemp all temp/eff
-
-compute         energies all pair eff/cut
-variable        eke equal c_energies[1]
-variable        epauli equal c_energies[2]
-variable        ecoul equal c_energies[3]
-variable        erres equal c_energies[4]
-
-thermo          1
-thermo_style    custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
-
-min_style	cg
-compute         1 all property/atom spin eradius erforce
-dump            2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
-minimize	0 1e-6 2000 4000
-
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics
deleted file mode 100644
index 14f214296f..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics
+++ /dev/null
@@ -1,42 +0,0 @@
-variable	sname index ch4_ionized
-log		${sname}.nvt.log
-
-units 		electron
-newton		on
-boundary        f f f
-
-atom_style	electron 
-
-read_data  	data.${sname}
-
-pair_style      eff/cut 5000.0 0 0
-pair_coeff	* *
-
-comm_modify	vel yes	
-
-# minimize
-min_style       cg
-min_modify      line quadratic 
-minimize        0 1.0e-6 10000 100000
-
-# dynamics
-compute		effTemp all temp/eff
-
-thermo		100
-thermo_style	custom step etotal pe ke temp press
-thermo_modify	temp effTemp
-
-# equilibrate
-timestep 	0.001
-fix 		1 all nvt/eff temp 300.0 300.0 0.1
- 
-# the custom dump includes the radii
-compute         1 all property/atom spin eradius
-dump            1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
-dump		2 all xyz 100 ${sname}.nvt.xyz 
-
-run 		1000000
-
-fix		2 all nve/eff
-
-run		1000000	
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4
deleted file mode 100644
index a822608768..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4
+++ /dev/null
@@ -1,49 +0,0 @@
-# PREREQUISITES:
-#   system_ch4.data, system_ch4.in.init, system.in.settings
-# Generate these files using:
-#   cd moltemplate_files/
-#   moltemplate.sh -atomstyle electron system_ch4.lt
-
-
-variable	sname index ch4
-log		${sname}.nve.log
-
-
-boundary        f f f
-include         system_${sname}.in.init
-
-
-read_data  	system_${sname}.data
-
-
-include         system_${sname}.in.settings
-
-
-
-# Minimize
-
-min_style       cg
-compute         1 all property/atom spin eradius
-dump            1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
-min_modify      line quadratic dmax 0.1
-minimize        0 1.0e-6 1000 10000
-
-
-# Dynamics
-
-compute		effTemp all temp/eff
-
-thermo		1000
-thermo_style	custom step pe temp press 
-thermo_modify	temp effTemp
-
-velocity	all create 300.0 4928459 dist gaussian rot yes mom yes
-
-timestep 	0.005
-fix 		1 all nve/eff
-
-# the custom dump includes the radii
-dump            2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
-dump		3 all xyz 1000 ${sname}.nve.xyz 
-
-run 		100000
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized
deleted file mode 100644
index 73e93b1cd2..0000000000
--- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized
+++ /dev/null
@@ -1,62 +0,0 @@
-# PREREQUISITES:
-#   system_ch4_ionized.data, system_ch4_ionized.in.init, system.in.settings
-# Generate these files using:
-#   cd moltemplate_files/
-#   moltemplate.sh -atomstyle electron system_ch4_ionized.lt
-
-# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
-#          located in "orig_files/in.ch4_ionized.dynamics" (as well as the
-#          files "moltemplate_files/ch4_ionized.lt" and "system.in.settings",
-#          which are both derived from it) causes LAMMPS to hang.
-#          Running LAMMPS on Andres' original eFF example has the same behavior.
-#          This appears to be an eFF/LAMMPS issue, not a moltemplate issue.
-#          The "pair_style eff/cut 100" command works, so
-#          try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
-#          Please let me know if you solve this issue (jewett.aij -at- g mail )
-
-
-variable	sname index ch4
-log		${sname}.nve.log
-
-
-boundary        f f f
-include         system_${sname}.in.init
-
-
-read_data  	system_${sname}.data
-
-
-include         system_${sname}.in.settings
-
-
-
-# Minimize
-
-min_style       cg
-min_modify      line quadratic 
-minimize        0 1.0e-6 10000 100000
-
-
-
-# Dynamics
-
-compute		effTemp all temp/eff
-
-thermo		100
-thermo_style	custom step etotal pe ke temp press
-thermo_modify	temp effTemp
-
-# Equilibrate
-timestep 	0.001
-fix 		1 all nvt/eff temp 300.0 300.0 0.1
- 
-# the custom dump includes the radii
-compute         1 all property/atom spin eradius
-dump            1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
-dump		2 all xyz 100 ${sname}.nvt.xyz 
-
-run 		1000000
-
-fix		2 all nve/eff
-
-run		1000000	
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt
deleted file mode 100644
index 5046c978da..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt
+++ /dev/null
@@ -1,59 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-3D fractal test
-
-Moltemplate is useful for building larger molecular structures from smaller
-pieces.  The purpose of this example is to show how to build large (many-level)
-heirarchical objects (a Menger sponge) using moltemplate.
-
-A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes
-with a hollow interior:
-
-      ___
-     ###|
-     # #|
-     ###'
-
-      |
-     \|/
-      V
-
-      _________
-     /        /|
-     ######### |
-     # ## ## # |
-     ######### |
-     ###   ### |
-     # #   # # |
-     ###   ### |
-     ######### |
-     # ## ## #/
-     #########
-
-In this example, we will build a periodic lattice of Menger sponges.
-
-The smallest cube subunits consist of 4 atoms of Aluminum
-(arranged in a cubic FCC unit-cell for bulk Aluminum).
-This was an arbitrary choice.  The resulting construct is not stable.
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_mpi -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_mpi -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
deleted file mode 100755
index ac42516942..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
deleted file mode 100644
index 9cf2aa7157..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
+++ /dev/null
@@ -1,85 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes it is useful to shift the location of the periodic boundary box
-    and its contents:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.5 0.5 0.5}
-    pbc box -shiftcenterrel {0.5 0.5 0.5}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    (If you want to focus the box on a system of atoms which are all of type 1,
-     then you can also try this to center the box around it:
-     pbc wrap -sel type=1 -all -centersel type=2 -center com)
-
-4)
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt
deleted file mode 100644
index ce504acd7c..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt
+++ /dev/null
@@ -1,9 +0,0 @@
-This is not a simulation of a single menger sponge.
-Instead it is a simulation of a periodic lattice of Menger sponges.
-(See "../moltemplate_files/system.lt" for details.)
-To demonstrate this, several of the images in this directory show the system
-after it has been replicated (twice) in the x,y,z directions.  Please note that
-the system is actually 8 times smaller than it appears in these images.
-
-(Note: In VMD you can visualize the system this way by selecting the
-"Graphics"->"Representations" menu option and clicking on the "Periodic" tab.)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg
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diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt
deleted file mode 100644
index ce94a83d45..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt
+++ /dev/null
@@ -1,28 +0,0 @@
-A Menger cube is a fractal composed of subunits that resemble
-a Rubik's-cubes with a hollow interior:
-      _________
-     /        /|
-     ######### |
-     # ## ## # |
-     ######### |
-     ###   ### |
-     # #   # # |
-     ###   ### |
-     ######### |
-     # ## ## #/
-     #########
-
-There are several ways to build them in moltemplate:
-1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete
-   the 7 interior cubes using the "delete" command.  (Each smaller cube is a
-   similar structure containing an array of 3x3x3 even smaller cubes...)
-2) You can define each cube as a list of 20 smaller cubes corresponding to the
-   cubes that would have remained after deleting the 7 interior cubes.
-
-Method 1 is a little bit simpler, but method 2 is much more efficient because
-it never has to create sub-cubes which will be deleted later.
-
-This example uses method 1.
-
-If you are running out of memory, or if moltemplate is taking too long use
-method2. It is located in the "memory_efficient_but_ugly_version/" subdirectory.
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt
deleted file mode 100644
index 0d4f00eddb..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt
+++ /dev/null
@@ -1,29 +0,0 @@
-A Menger cube is a fractal composed of subunits that resemble
-a Rubik's-cubes with a hollow interior:
-      _________
-     /        /|
-     ######### |
-     # ## ## # |
-     ######### |
-     ###   ### |
-     # #   # # |
-     ###   ### |
-     ######### |
-     # ## ## #/
-     #########
-
-There are several ways to build them in moltemplate:
-1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete
-   the 7 interior cubes using the "delete" command.  (Each smaller cube is a
-   similar structure containing an array of 3x3x3 even smaller cubes...)
-2) You can define each cube as a list of 20 smaller cubes corresponding to the
-   cubes that would have remained after deleting the 7 interior cubes.
-
-Method 1 is a little bit simpler, but method 2 is much more efficient because
-it never has to create sub-cubes which will be deleted later.
-
-This example uses method 2.
-
-
-
-
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt
deleted file mode 100644
index 797d899a63..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt
+++ /dev/null
@@ -1,60 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-
-
-
-MengerCubeLvl1 {
-  # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects.
-  # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt").
-  # I could list out the positions of all 20 AlCells, (and this would be clearer
-  # for the reader).  However instead I built it from a combination of
-  # two-dimensional and three-dimensional arrays of AlCells (explained below).
-
-  # The next command creates 12 AlCells (2x2x3) at:
-  # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1)
-  # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1)
-  # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1)
-
-  cells_z  = new AlCell [2].move(8.10, 0.00, 0.00)
-                        [2].move(0.00, 8.10, 0.00)
-                        [3].move(0.00, 0.00, 4.05)
-
-  # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0),
-  #                                        (0, 4.05, 8.1), (8.1, 4.05, 8.1)
-
-  cells_xz= new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-
-  # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0),
-  #                                        (4.05, 0, 8.1), (4.05, 8.1, 8.1)
-
-  cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-}
-
-
-
-MengerCubeLvl2 {
-  # Identical arrangement to MengerCube1 (with 3x larger length scales)
-  cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00)
-                               [2].move(0.00, 24.3, 0.00)
-                               [3].move(0.00, 0.00, 12.15)
-  cells_xz = new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 )
-                                                    [2].move(0.0,  0.0, 24.3)
-  cells_yz = new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 )
-                                                    [2].move(0.0,  0.0, 24.3)
-}
-
-
-
-MengerCubeLvl3 {
-  # Identical arrangement to MengerCube2 (with 3x larger length scales)
-  cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00)
-                               [2].move(0.00, 72.9, 0.00)
-                               [3].move(0.00, 0.00, 36.45)
-  cells_xz = new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 )
-                                                    [2].move(0.0,  0.0, 72.9)
-  cells_yz = new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 )
-                                                    [2].move(0.0,  0.0, 72.9)
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt
deleted file mode 100644
index 51313b9d7c..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt
+++ /dev/null
@@ -1,33 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  218.7   xlo xhi
-   0.0  218.7   ylo yhi
-   0.0  218.7   zlo zhi
-}
-
-import "menger_cubes.lt"
-
-cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
-cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
-cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
-cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary.  Commenting out:
-#
-# create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   (Molecule ID numbers are not necessary.)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
deleted file mode 100644
index afafd46e9f..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-# This approach uses the "delete" command.
-# It works and it is elegant, but because the majority of atoms will be 
-# deleted, (and because memory is allocated for all atoms, including 
-# deleted atoms) this approach is not very memory efficient.
-
-MengerCubeLvl1 {
-  cells = new AlCell [3].move(0.00, 0.00, 4.05)
-                     [3].move(0.00, 4.05, 0.00)
-                     [3].move(4.05, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-MengerCubeLvl2 {
-  cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15)
-                             [3].move(0.00, 12.15, 0.00)
-                             [3].move(12.15, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-MengerCubeLvl3 {
-  cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45)
-                             [3].move(0.00, 36.45, 0.00)
-                             [3].move(36.45, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
deleted file mode 100644
index 75ae976b34..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  218.7   xlo xhi
-   0.0  218.7   ylo yhi
-   0.0  218.7   zlo zhi
-}
-
-import "menger_cubes.lt"
-
-cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
-cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
-cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
-cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary.  Commenting out:
-#
-# create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   (Molecule ID numbers are not necessary.)
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
deleted file mode 100644
index 6b9ad17e6e..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
+++ /dev/null
@@ -1,38 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-#
-# Some of the run-settings below were stolen from:
-# 
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-# EQUILIBRATION
-reset_timestep	0
-timestep 0.001
-velocity all create 300 12345 mom yes rot no
-fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
-
-# Output files
-thermo 	100
-thermo_style	custom step ke pe press
-dump            dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz
-
-run             20000
-
-# Run for at least 10 picosecond (assuming 1 fs timestep)
-run 10000
-
-
-######################################
-# SIMULATION DONE
-print "All done"
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt
deleted file mode 100644
index 3e126b04aa..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt
+++ /dev/null
@@ -1,23 +0,0 @@
-   Description:
-
-This is a simulation of pyramid-shaped objects resting on an immobile surface
-(resembling graphene).  Each pyramid is built from spherical particles stacked
-like cannon-balls (or fruit).  Ordinarily, the stack does not move
-because the particles at the ground layer are immobilized.  However,
-given an initial (small) perturbation the pyramids collapse in an avalanche.
-
-(In this example, the perturbation is due to shock because we (intentionally)
- did not minimize the system before starting the simulation.  This shock
- causes an avalanche to begin approximately 5000 timesteps later.)
-
-The particles roll down the pyramid and bounce off the "ground". The bouncing
-is due to a repulsive external force which is added artificially.
-(See the "run.in" file.)  The simulation looks weird without something
-to bounce off of.  So I added a graphene surface at the bottom as scenery.
-(It does not exert any force on the atoms.)
-
-(Random comment: This could be a fun example to illustrate the Boltzmann
- distribution.  Because there is no damping, in a small region, I'm guessing
- the particle heights should eventually approach the Boltzmann distribution
- for some temperature consistent with the initial potential energy of the
- system.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt
deleted file mode 100644
index 8bb1bc89f6..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt
+++ /dev/null
@@ -1,28 +0,0 @@
- ------- A note on building the graphene sheet in VMD: ------
-
-Probably you can ignore these instructions.
-These instructions are not necessary for this example to run.
-
-This example contains several pyramid shaped objects resting on a surface
-made of graphene.  The instructions in this file explain how to build the
-graphene (representing the "ground") using VMD instead of with moltemplate.
-  Why do this?
-VMD can create graphene sheets with bonds connecting neighboring carbon atoms,
-(which looks more pretty).  However, as of 2013-4-29, moltemplate currently
-can not generate these bonds.  It does not matter physically in this case,
-because the graphene sheet used here does not move.  It is only used as
-scenery, to graphically represent the ground surface.
-
-Select "Extensions"->"Modeling"->"Carbon Nanotube Builder"
-     Build a graphene sheet of size 39.8 x 39.8 (units: nm)
-     400.3358398  399.876008
-     (try to use a size compatible with the periodic boundaries)
-Select "Extensions"->"Tk Console", and type
-     display backgroundgradient on
-
-Note: If you want to do this, before you run moltemplate, you may want to delete
-      the sections of the "system.lt" file (located in "moltemplate_files")
-      which define the graphene wall.  Instead create the graphene data file
-      in VMD.  You will have to manually merge the data file for graphene
-      with the data file for the pyramids created by moltemplate,
-      (taking care to avoid overlapping atom-id numbers).
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh
deleted file mode 100755
index cf22ee0fa1..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data.
-  # These files are the input files directly read by LAMMPS.  Move them to
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt
deleted file mode 100644
index e2c77bafb5..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt
+++ /dev/null
@@ -1,76 +0,0 @@
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2)
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers
-so that you can assign a molecule-ID number to each atom.  (I think this
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format,
-(other formats like DCD work fine)  I just mention dump files
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1,
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=04800steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=04800steps_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh
deleted file mode 100755
index 1f083af18e..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh
+++ /dev/null
@@ -1,15 +0,0 @@
-# This directory contains moltemplate files for the "Pyramids of Giza" example.
-# (Note: the ground lattice work that appears in some images was not generated
-#        by moltemplate. Moltemplate can not currently create bonded periodic
-#        structures as of 2013-4-04.  Those were generated by topotools.)
-#
-# To run moltemplate, use:
-
-moltemplate.sh system.lt
-
-# This will generate:system.data, system.in, system.in.init, system.in.settings
-#
-# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds"
-# which contain the corresponding structures of the system.data file.
-# (This might make it slightly easier to combine them with atom data and
-#  bond data generated by other programs, such as topotools, for example.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt
deleted file mode 100644
index 3b3e21333f..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-# This file contains a unit cell for building graphene and nanotubes
-#
-#
-#  The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell
-# for hexagonal tesselations in 2-dimensions.  (See "graphene_unit_cell.jpg")
-# Surfaces constructed with this unit cell can be flat or curved into tubes.
-# The distance between nearest-neighbor carbon atoms (ie the length of a 
-# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms.
-#
-#    d = length of each hexagon's side  = 1.42 Angstroms
-#    L = length of each hexagon = 2*d   = 2.84 Angstroms
-#    W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms
-#   2w =  width of hexagon rows = 3*l   = 4.26 Angstroms
-#
-# Consequently, the Lattice-cell vectors for singe-layer graphene are:
-#   (2.4595121467478,    0,     0)      (aligned with X axis)
-#   (0,               4.26,     0)      (aligned with Y axis)
-# So, to build a sheet of graphite, you could use:
-#   sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0,   0)
-#                                        [10].move(0,              4.26, 0)
-
-
-
-
-Graphene {
-
-  4AtomRectCellXY
-  {
-    # atomID   molID     atomType charge         x               y     z
-    write("Data Atoms") {
-      $atom:C11  $mol:...  @atom:../C   0.0   0.61487803668695  0.71  0.0
-      $atom:C21  $mol:...  @atom:../C   0.0   1.84463411006085  1.42  0.0
-      $atom:C12  $mol:...  @atom:../C   0.0   0.61487803668695  3.55  0.0
-      $atom:C22  $mol:...  @atom:../C   0.0   1.84463411006085  2.84  0.0
-    }
-  }
-
-  # Now define properties of the Carbon graphene atom
-
-  write_once("In Init") {
-    pair_style hybrid  lj/cut  9.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-
-  write_once("In Settings") {
-    #              i       j              epsilon     sigma 
-    pair_coeff  @atom:C @atom:C  lj/cut   0.068443     3.407
-
-    # These Lennard-Jones parameters come from
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group gGraphene type @atom:C
-  }
-
-} # Graphene
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt
deleted file mode 100644
index 759f0f5d06..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "graphene.lt"
-
-# -------------- graphene sheet -----------------
-
-# Notes:
-#    Hexagonal lattice with:
-# l = length of each hexagonal side  = 1.42 Angstroms
-# L = length of each hexagon = 2*l   = 2.84 Angstroms
-# W =  width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms
-# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms
-
-
-GrapheneWall {
-
-  unitcells = new Graphene/4AtomRectCellXY [163].move(2.456,    0,  0)
-                                            [94].move(0,    4.254,  0)
-
-  # (Note: I fudged the spacing slightly to make it line up better with the
-  #        lattice spacing for graphene generated by VMD's graphene builder.)
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt
deleted file mode 100644
index 84c2b6f6d1..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt
+++ /dev/null
@@ -1,283 +0,0 @@
-# Brick is a very simple molecule containing one "atom".
-# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are
-# given different atom types. (This makes it easier to put them in 
-# different groups and apply different LAMMPS "fixes" to them.)
-
-Brick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
-
-
-#We want to stack "Brick"s the same way a green-grocer sometimes stack apples:
-#Place the apples at the base an square lattice of apples at the base.
-#The apples in the next layer up are placed in between the 4 apples beneath them.
-#Each new layer is smaller and placed above the previous layer at a height
-#of sigma / sqrt(2),  where "sigma" is the diameter of each spherical "Brick".
-#We will artificially hold the apples at the base in place 
-#(to keep the entire stack from collapsing).
-#
-# The lines below were generated from the following python loop:
-#
-#from math import *
-#N=50
-#s=1.0
-#for i in range(0,N):
-#    print("  layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+
-#          str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+
-#          str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)")
-
-
-PyramidKhufu {
-  layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0)
-  layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0)
-  layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidKhafre {
-  layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidMenkaure {
-  layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens1 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens2 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens3 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-
-
-# "ImmobileBrick"s are identical to "Brick"s,
-# except that they have a different atom type.
-# We can define groups based on atom type 
-# and apply fixes to them.
-
-ImmobileBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gImmobile type @atom  
-    # (Atoms of this type belong to the "gImmobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   hybrid lj/cut 1.0
-  }
-}
-
-
-
-GoldBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt
deleted file mode 100644
index 0c9c50ae9b..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt
+++ /dev/null
@@ -1,80 +0,0 @@
-# Description.
-# This is a simulation of pyramid-like objects made of particles stacked 
-# and arranged like cannon-balls, or fruit-stands.  Ordinarilly, the stack 
-# does not collapse because the particles at the ground layer are immobilized.
-# However given an initial perterbation the pyramids collapse in an avalanche.
-# (This can happen, for example when you do not minimize the system beforehand.)
-# The particles roll down the pyramid and bounce off the "ground". The bouncing
-# is due to a repulsive external force which is added artificially.
-# (See the "run.in" file.)  The simulation looks weird without something 
-# to bounce off of.  So I added a graphene surface at the bottom as scenery. 
-# The ground does not serve any purpose except to look pretty.
-#
-# (Because there is no damping, I suspect that the distribution of heights of 
-#  the particles in a small area should approach the Boltzmann distribution, 
-#  if you run the simulation long enough.)
-
-
-# ----------------- Pyramids: -----------------
-
-import "pyramids.lt"
-
-# Move the pyramids into their locations in Giza (approximate)
-
-pyramidKhufu    = new    PyramidKhufu.move(210, 215, 1)
-pyramidKhafre   = new   PyramidKhafre.move(150, 150, 1)
-pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1)
-PyramidQueens1  = new  PyramidQueens1.move(089, 059, 1)
-PyramidQueens2  = new  PyramidQueens2.move(100, 059, 1)
-PyramidQueens3  = new  PyramidQueens3.move(111, 059, 1)
-
-
-# --------------- Scenery: --------------------
-
-import "graphene_wall.lt"
-
-graphene_wall = new GrapheneWall
-
-write_once("In Settings") {
-  # Turn off all interactions with the graphene atoms by setting epsilon to 0.
-  # (We will use a different repulsive barrier to represent the ground instead.)
-  #  These atoms are just "for show".                     epsilon     sigma
-  pair_coeff  @atom:Graphene/C @atom:Graphene/C  lj/cut   0.00000     3.407
-
-  # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them
-  group gImmobile type @atom:Graphene/C
-}
-
-# Unfortunately, the ground still looks kind of ugly because moltemplate does
-# not yet know how to automatically connect nearby carbon atoms with C-C bonds 
-# (based on distance).  (As of 2013-4-29, moltemplate is not good at 
-# generating crystalline objects containing explicit bonds.)  
-# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin"
-# (which creates data files with bonds) and then merge the two data files 
-# manually later.  (This is not done here.)
-
-
-# -------- override earlier settings ----------
-
-write_once("In Init") {
-  # Override any earlier style settings
-  atom_style      full
-  units           lj
-  pair_style      hybrid lj/cut 1.0
-  bond_style      none
-  angle_style     none
-  dihedral_style  none
-  improper_style  none
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
-  -1.842033 398.493813              xlo xhi
-  -0.708994 399.167013              ylo yhi
-   0.0             400.0            zlo zhi
-}
-# ---------------------------------------------
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in
deleted file mode 100644
index a99dfda28f..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in
+++ /dev/null
@@ -1,68 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-boundary p p f
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.0025
-dump            1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal
-thermo          100  # time interval for printing out "thermo" data
-
-# ---- Set up the physical environment ----
-
-# Add gravity:
-fix fxGrav gMobile gravity 0.05 vector 0 0 -1 
-
-# Create a "ground" surface.
-# This is a repulsive "wall" which particles can bounce off of:
-
-fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0
-
-
-# ---- Evolve the system: ----
-
-# Evolve the (mobile) atoms using ordinary Newton's laws (NVE)
-
-fix fxNVE  gMobile nve
-
-
-#  IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE:
-#fix fxLan  gMobile langevin 0.001 0.001 10000.0 48279
-#  To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-#  (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-#  This was not tested.
-
-# OPTIONAL:
-# For efficient simulation in parallel, try using "fix balance":
-# (This will adjust the spatial decomposition as the distribution of
-#  particles changes over time.)
-# http://lammps.sandia.gov/doc/fix_balance.html
-# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1
-# Alternatiely, try this:
-#fix fxBalance gMobile balance 1000 1.2 rcb
-
-
-# OPTIONAL: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms:
-
-neigh_modify exclude group gImmobile gImmobile
-
-
-restart         50000  restart_nvt
-
-run		200000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh b/tools/moltemplate/examples/misc_examples/twelve_days/README.sh
deleted file mode 100644
index c6c839dc58..0000000000
--- a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh
+++ /dev/null
@@ -1,9 +0,0 @@
-# Try this:
-
-moltemplate.sh twelve_days.lt
-
-# Moltemplate is a hierarchical template renderer.  It can be used
-# to create other kinds of text files which are not related to LAMMPS.
-#
-# Happy holidays
-# -andrew 2016-12-20
diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt b/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt
deleted file mode 100644
index 6610649cb2..0000000000
--- a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt
+++ /dev/null
@@ -1,19 +0,0 @@
-Msg {write() {   On the ${day}th day of Christmas, my true love gave to me:
-}
-}
-Gifts1 {write(){@day partridge in a pear tree.
-
-}} Gifts2 {write(){@day turtle doves, and
-} gifts = new Gifts1 } Gifts3 {write(){@day french hens,
-} gifts = new Gifts2 } Gifts4 {write(){@day calling birds,
-} gifts = new Gifts3 } Gifts5 {write(){@day golden rings,
-} gifts = new Gifts4 } Gifts6 {write(){@day geese a-laying,
-} gifts = new Gifts5 } Gifts7 {write(){@day swans a-swimming,
-} gifts = new Gifts6 } Gifts8 {write(){@day maids a-milking,
-} gifts = new Gifts7 } Gifts9 {write(){@day ladies dancing,
-} gifts = new Gifts8 } Gifts10 {write(){@day lords a-leaping,
-} gifts = new Gifts9 } Gifts11 {write(){@day pipers piping,
-} gifts = new Gifts10 } Gifts12 {write(){@day drummers drumming,
-} gifts = new Gifts11 }
-Msg1 inherits Msg{g = new Gifts1} Msg2 inherits Msg{g = new Gifts2} Msg3 inherits Msg{g = new Gifts3} Msg4 inherits Msg{g = new Gifts4} Msg5 inherits Msg{g = new Gifts5} Msg6 inherits Msg{g = new Gifts6} Msg7 inherits Msg{g = new Gifts7} Msg8 inherits Msg{g = new Gifts8} Msg9 inherits Msg{g = new Gifts9} Msg10 inherits Msg{g = new Gifts10} Msg11 inherits Msg{g = new Gifts11} Msg12 inherits Msg{g = new Gifts12}
-msg1 = new Msg1  msg2 = new Msg2  msg3 = new Msg3  msg4 = new Msg4  msg5 = new Msg5  msg6 = new Msg6  msg7 = new Msg7  msg8 = new Msg8  msg9 = new Msg9  msg10 = new Msg10  msg11 = new Msg11  msg12 = new Msg12
diff --git a/tools/moltemplate/moltemplate/__init__.py b/tools/moltemplate/moltemplate/__init__.py
deleted file mode 100644
index ccd228a8c1..0000000000
--- a/tools/moltemplate/moltemplate/__init__.py
+++ /dev/null
@@ -1,18 +0,0 @@
-from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
-    StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \
-    PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \
-    WriteVarBindingsFile, StaticObj, InstanceObj, ExtractFormattingCommands, \
-    BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render
-from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \
-    EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \
-    HasWildcard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \
-    VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, TableFromTemplate, \
-    ExtractCatName, DeleteLinesWithBadVars, TemplateLexer
-from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \
-    ColNames2Coords, ColNames2Vects, ColNames2Vects, data_atoms, data_masses
-from .ettree_styles import \
-    LinesWSlashes, SplitMultiDelims, SplitAtomLine, \
-    iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID
-from .ttree_matrix_stack import MultMat, MatToStr, LinTransform, \
-    AffineTransform, AffineCompose, CopyMat, ScaleMat, RotMatAXYZ, \
-    CrossProd, DotProd, Length, Normalize, RotMatXYZXYZ, MultiAffineStack
diff --git a/tools/moltemplate/moltemplate/bonds_by_type.py b/tools/moltemplate/moltemplate/bonds_by_type.py
deleted file mode 100755
index 3df4a26582..0000000000
--- a/tools/moltemplate/moltemplate/bonds_by_type.py
+++ /dev/null
@@ -1,376 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-    bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    bonds_by_type.py -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -bondsbytype bonds_by_type.data \\
-                     > new_bonds.data
-
-"""
-
-
-g_program_name = __file__.split('/')[-1]  # = 'bonds_by_type.py'
-g_date_str = '2016-12-21'
-g_version_str = '0.12.0'
-
-
-import sys
-
-try:
-    from . import ttree_lex
-    from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    import ttree_lex
-    from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-def LookupBondTypes(bond_types,
-                    bond_ids,
-                    bond_pairs,
-                    lines_atoms,
-                    lines_bonds,
-                    lines_bondsbytype,
-                    atom_style,
-                    section_name,
-                    prefix='',
-                    suffix='',
-                    bond_ids_offset=0):
-                    # report_progress = False):
-    """
-    LookupBondTypes() looks up bond types.
-
-    Output:
-    ...It looks up the corresponding type of each bond and store it in the
-       "bond_types" list.  (If the bond_ids were not specified by the user,
-       generate them and store them in the bond_ids list.)
-
-
-    Input (continued):
-       This function requires:
-    ...a list of bonded pairs of atoms
-        stored in the lines_bonds variable (from the "Data Bond List"
-                                       or "Data Bonds AtomId AtomId" sections)
-    ...and a list of atom types
-        stored in the lines_atoms variable (from the "Data Atoms" section)
-    ...and a list of bond-types-as-a-function-of-atom-types
-        stored in the lines_bondsbytype (from the "Data Bonds By Type" section)
-
-    Generated bond_ids (if applicable) are of the form
-      prefix + str(number) + suffix
-        (where "number" begins at bond_ids_offset+1)
-
-    """
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids = []
-    atomtypes = []
-    atomids2types = {}
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                sys.stderr.write("\"" + line + "\"\n")
-                raise(ttree_lex.InputError(
-                    'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.'))
-            tokens = ttree_lex.SplitQuotedString(line)
-            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
-            atomids.append(atomid)
-            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
-            atomtypes.append(atomtype)
-            atomids2types[atomid] = atomtype
-
-    assert(isinstance(bond_ids, list))
-    assert(isinstance(bond_types, list))
-    assert(isinstance(bond_pairs, list))
-    del bond_ids[:]
-    del bond_types[:]
-    del bond_pairs[:]
-
-    for ie in range(0, len(lines_bonds)):
-
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-
-        if len(line) == 0:
-            continue
-
-        tokens = ttree_lex.SplitQuotedString(line)
-
-        if section_name == "Data Bonds AtomId AtomId":
-            if len(tokens) == 2:
-                bondid_n = bond_ids_offset + len(bond_ids) + 1
-                bond_ids.append(prefix + str(bondid_n) + suffix)
-                bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[0]),
-                                   ttree_lex.EscCharStrToChar(tokens[1])))
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line ' +
-                                           str(ie + 1) + ' of \"' + section_name + '\" section.'))
-
-        elif section_name == "Data Bond List":
-            if len(tokens) == 3:
-                bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-                bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]),
-                                   ttree_lex.EscCharStrToChar(tokens[2])))
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line ' +
-                                           str(ie + 1) + ' of \"' + section_name + '\" section.'))
-
-        else:
-            raise(ttree_lex.InputError('Internal Error (' + g_program_name +
-                                       '): Unknown section name: \"' + section_name + '\"'))
-
-    assert(len(bond_types) == 0)
-    typepattern_to_coefftypes = []
-
-    for i in range(0, len(lines_bondsbytype)):
-        line = lines_bondsbytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-
-            if (len(tokens) != 3):
-                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n'
-                                           'Offending line:\n' +
-                                           '\"' + line + '\"\n'
-                                           'Expected 3 columns\n'))
-
-            coefftype = ttree_lex.EscCharStrToChar(tokens[0])
-            typepattern = []
-
-            for typestr in tokens[1:]:
-                if ((len(typestr) >= 2) and
-                        (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append(re.compile(regex_str))
-                else:
-                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
-
-            typepattern_to_coefftypes.append([typepattern, coefftype])
-
-    assert(len(bond_ids) == len(bond_pairs))
-
-    for ie in range(0, len(bond_ids)):
-        bond_types.append(None)
-
-    for ie in range(0, len(bond_ids)):
-        bondid = bond_ids[ie]
-        (atomid1, atomid2) = bond_pairs[ie]
-
-        if atomid1 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"' + atomid1 + '\"\n')
-
-        if atomid2 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"' + atomid2 + '\"\n')
-
-        atomtype1 = atomids2types[atomid1]
-        atomtype2 = atomids2types[atomid2]
-
-        for typepattern, coefftype in typepattern_to_coefftypes:
-
-            # use string comparisons to check if atom types match the pattern
-            if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or
-                    ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)):
-                # ("MatchesAll()" defined in "ttree_lex.py")
-
-                bond_types[ie] = coefftype
-
-    for ie in range(0, len(bond_ids)):
-        if not bond_types[ie]:
-            (atomid1, atomid2) = bond_pairs[ie]
-            atomtype1 = atomids2types[atomid1]
-            atomtype2 = atomids2types[atomid2]
-            raise ttree_lex.InputError('Error: No bond types defined for the bond between\n'
-                                       '       atoms ' + atomid1 +
-                                       ' (type ' + atomtype1 + ')\n'
-                                       '         and ' + atomid2 + ' (type ' + atomtype2 + ')\n')
-
-
-def main():
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-        fname_atoms = None
-        fname_bond_list = None
-        fname_bondsbytype = None
-        section_name = 'Data Bond List'  # (This will be replaced later.)
-        atom_style = 'full'
-        prefix = ''
-        suffix = ''
-        bond_lack_types = False
-
-        argv = [arg for arg in sys.argv]
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                    (argv[i].lower() == '--?') or
-                    (argv[i].lower() == '-help') or
-                    (argv[i].lower() == '-help')):
-                if i + 1 >= len(argv):
-                    sys.stdout.write(man_page_text + '\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                               '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bonds':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                               '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bond-list':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-                    # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i + 1]
-                section_name = "Data Bond List"
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bondsbytype':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-
-                    # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_bondsbytype = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif ((argv[i].lower() == '-atom-style') or
-                  (argv[i].lower() == '-atom_style')):
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n'
-                                               '       (Or single quoted string which includes a space-separated\n'
-                                               '       list of column names.)\n')
-                atom_style = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-prefix':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a prefix string\n'
-                                               '       (a string you want to appear to the left of the integer\n'
-                                               '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-suffix':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a suffix string\n'
-                                               '       (a string you want to appear to the right of the integer\n'
-                                               '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i][0] == '-':
-                raise ttree_lex.InputError('Error(' + g_program_name + '):\n'
-                                           'Unrecogized command line argument \"' + argv[i] + '\"\n')
-            else:
-                i += 1
-
-        if len(argv) != 1:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n'
-                                       '       Problem with argument list.\n'
-                                       '       The remaining arguments are:\n\n'
-                                       '         ' +
-                                       (' '.join(problem_args)) + '\n\n'
-                                       '       (The actual problem may be earlier in the argument list.)\n')
-
-        bond_types = []
-        bond_ids = []
-        bond_pairs = []
-
-        fatoms = open(fname_atoms, 'r')
-        fbonds = open(fname_bond_list, 'r')
-        fbondsbytype = open(fname_bondsbytype, 'r')
-        lines_atoms = fatoms.readlines()
-        lines_bonds = fbonds.readlines()
-        lines_bondsbytype = fbondsbytype.readlines()
-        fatoms.close()
-        fbonds.close()
-        fbondsbytype.close()
-
-        LookupBondTypes(bond_types,
-                        bond_ids,
-                        bond_pairs,
-                        lines_atoms,
-                        lines_bonds,
-                        lines_bondsbytype,
-                        atom_style,
-                        section_name,
-                        prefix='',
-                        suffix='')
-
-        assert(len(bond_types) == len(bond_ids) == len(bond_pairs))
-
-        ie = 0
-        N = len(bond_types)
-        for ie in range(0, N):
-            sys.stdout.write(bond_ids[ie] + ' ' +
-                             bond_types[ie] + ' ' +
-                             bond_pairs[ie][0] + ' ' +
-                             bond_pairs[ie][1] + '\n')
-
-    except (ValueError, ttree_lex.InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-
-if __name__ == "__main__":
-    main()
diff --git a/tools/moltemplate/moltemplate/charge_by_bond.py b/tools/moltemplate/moltemplate/charge_by_bond.py
deleted file mode 100755
index 83acb83935..0000000000
--- a/tools/moltemplate/moltemplate/charge_by_bond.py
+++ /dev/null
@@ -1,398 +0,0 @@
-#!/usr/bin/env python
-# Author: Andrew Jewett (jewett.aij at g mail)
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2017, California Institute of Technology
-# All rights reserved.
-
-g_program_name = __file__.split('/')[-1]   # = 'charge_by_bond.py'
-g_date_str = '2017-10-03'
-g_version_str = '0.14.0'
-
-
-import sys
-import re
-from collections import defaultdict
-
-try:
-    from . import ttree_lex
-    from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    import ttree_lex
-    from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-
-def LookupChargePairs(chargebyatomid,
-                      # bond_ids,
-                      # bond_types,
-                      # bond_pairs,
-                      lines_atoms,
-                      lines_bonds,
-                      lines_bond_list,
-                      lines_chargebybond,
-                      atom_style,
-                      section_name,
-                      prefix='',
-                      suffix=''):
-                      # bond_ids_offset=0):
-                      # report_progress = False):
-    """
-    LookupChargePairs() looks up partial-charge pair contributions from the
-    types of atoms participating in a bond.
-
-    Output:
-    ...It looks up the corresponding change in the partial charges for
-       each pair of atoms and stores this in the "chargebyatomid" dictionary.
-
-    Input (continued):
-       This function requires:
-    ...a list of bonded pairs of atoms
-        stored in the lines_bonds variable (from the "Data Bond List"
-                                       or "Data Bonds AtomId AtomId" sections)
-    ...and a list of atom types
-        stored in the lines_atoms variable (from the "Data Atoms" section)
-
-    ...and a list of charge-pairs-as-a-function-of-atom-types
-        stored in the lines_chargebybond (from the "Data Bonds By Type" section)
-
-    """
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids = []
-    atomtypes = []
-    atomids2types = {}
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                sys.stderr.write("\"" + line + "\"\n")
-                raise(ttree_lex.InputError(
-                    'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.'))
-            tokens = ttree_lex.SplitQuotedString(line)
-            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
-            atomids.append(atomid)
-            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
-            atomtypes.append(atomtype)
-            atomids2types[atomid] = atomtype
-
-    #assert(isinstance(bond_ids, list))
-    #assert(isinstance(bond_types, list))
-    #assert(isinstance(bond_pairs, list))
-    #del bond_ids[:]
-    #del bond_types[:]
-    #del bond_pairs[:]
-    bond_pairs = []
-
-    for ie in range(0, len(lines_bond_list)):
-        line = lines_bond_list[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) == 0:
-            continue
-        tokens = ttree_lex.SplitQuotedString(line)
-        if len(tokens) == 3:
-            # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-            bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]),
-                               ttree_lex.EscCharStrToChar(tokens[2])))
-        else:
-            raise(ttree_lex.InputError('Incorrect number of columns on line ' +
-                                       str(ie + 1) + ' of \"' + section_name + '\" section.'))
-
-    for ie in range(0, len(lines_bonds)):
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) == 0:
-            continue
-        tokens = ttree_lex.SplitQuotedString(line)
-        if len(tokens) == 4:
-            # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-            # bond_types.append(ttree_lex.EscCharStrToChar(tokens[1]))
-            bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[2]),
-                               ttree_lex.EscCharStrToChar(tokens[3])))
-        else:
-            raise(ttree_lex.InputError('Incorrect number of columns on line ' +
-                                       str(ie + 1) + ' of \"' + section_name + '\" section.'))
-
-    # for ie in range(0, len(lines_bonds_atomid_atomid)):
-    #    line = lines_bonds_atomid_atomid[ie].strip()
-    #    if '#' in line:
-    #        icomment = line.find('#')
-    #        line = (line[:icomment]).strip()
-    #    if len(line) == 0:
-    #        continue
-    #    tokens = ttree_lex.SplitQuotedString(line)
-    #    if len(tokens) == 2:
-    #        #bondid_n = bond_ids_offset + len(bond_ids) + 1
-    #        #bond_ids.append(prefix+str(bondid_n)+suffix)
-    #        bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
-    #                            ttree_lex.EscCharStrToChar(tokens[1])) )
-    #    else:
-    #        raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-    #assert(len(bond_types) == 0)
-    typepattern_to_chargepairs = []
-    warning_unassigned_chargepairs = None
-
-    for i in range(0, len(lines_chargebybond)):
-        line = lines_chargebybond[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-
-            if (len(tokens) != 4):
-                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n'
-                                           'Offending line:\n' +
-                                           '\"' + line + '\"\n'
-                                           'Expected 4 columns\n'))
-
-            chargepair = (float(tokens[2]),
-                          float(tokens[3]))
-
-            typepattern = []
-
-            for typestr in tokens[:2]:
-                if ((len(typestr) >= 2) and
-                        (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append(re.compile(regex_str))
-                else:
-                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
-
-            typepattern_to_chargepairs.append([typepattern, chargepair])
-
-    for atomid1, atomid2 in bond_pairs:
-
-        if atomid1 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"' + atomid1 + '\"\n')
-
-        if atomid2 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"' + atomid2 + '\"\n')
-
-        atomtype1 = atomids2types[atomid1]
-        atomtype2 = atomids2types[atomid2]
-
-        found = False
-        for typepattern, chargepair in typepattern_to_chargepairs:
-            # use string comparisons to check if atom types match the pattern
-            if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern):
-                # ("MatchesAll()" defined in "ttree_lex.py")
-                chargebyatomid[atomid1] += chargepair[0]
-                chargebyatomid[atomid2] += chargepair[1]
-                found = True
-            elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern):
-                chargebyatomid[atomid1] += chargepair[1]
-                chargebyatomid[atomid2] += chargepair[0]
-                found = True
-        if (not found) and (not warning_unassigned_chargepairs):
-            warning_unassigned_chargepairs = (atomid1, atomid2)
-
-    if warning_unassigned_chargepairs:
-        sys.stderr.write('---------------------------------------------------------------------------\n'
-                         'Warning: bonds found between atoms with no partial-charge rules.\n'
-                         '         This means that somewhere you are using a force-field\n'
-                         '         which assigns atomic charge according to the bonds these atoms\n'
-                         '         participate in, AND at least one pair of bonded atoms does NOT have\n'
-                         '         a rule defined to assign charges to that pair of atoms.\n'
-                         '         This can happen if there is a problem with the force-field file\n'
-                         '         OR if you are defining the charges for these atoms manually\n'
-                         '         In the later case, it is not a problem.\n'
-                         '         The first bond with this problem is between this pair of atoms:\n'
-                         '            ' +
-                         str(warning_unassigned_chargepairs[0]) + '\n'
-                         '            ' +
-                         str(warning_unassigned_chargepairs[1]) + '\n'
-                         '---------------------------------------------------------------------------\n')
-
-def main():
-    """
-    This is is a "main module" wrapper for invoking chargepairs_by_type.py
-    as a stand alone program.  This program:
-    This program reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of atom charges in LAMMPS input
-    script format consistent with those types (to the standard out).
-
-    Typical Usage:
-
-    chargepairs_by_type.py -atoms atoms.data \\
-                           -bonds bonds.data \\
-                           -chargebybond chargepairs_by_type.data \\
-                           > list_of_atom_charges.in
-
-    """
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-        fname_atoms = None
-        fname_bonds = None
-        fname_bond_list = None
-        fname_chargebybond = None
-        section_name = 'Data Bond List'  # (This will be replaced later.)
-        atom_style = 'full'
-        prefix = ''
-        suffix = ''
-        bond_lack_types = False
-
-        argv = [arg for arg in sys.argv]
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                    (argv[i].lower() == '--?') or
-                    (argv[i].lower() == '-help') or
-                    (argv[i].lower() == '-help')):
-                if i + 1 >= len(argv):
-                    sys.stdout.write(man_page_text + '\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                               '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bonds':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                               '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bond-list':
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-                    # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i + 1]
-                section_name = "Data Bond List"
-                del(argv[i:i + 2])
-
-            elif ((argv[i].lower() == '-chargebybond') or
-                  (argv[i].lower() == '-chargesbybond') or
-                  (argv[i].lower() == '-charge-by-bond') or
-                  (argv[i].lower() == '-charges-by-bond') or
-                  (argv[i].lower() == '-chargepairsbytype') or
-                  (argv[i].lower() == '-chargepairs-by-type') or
-                  (argv[i].lower() == '-charge-pairs-by-type')):
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-
-                    # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_chargebybond = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif ((argv[i].lower() == '-atom-style') or
-                  (argv[i].lower() == '-atom_style')):
-                if i + 1 >= len(argv):
-                    raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n'
-                                               '       (Or single quoted string which includes a space-separated\n'
-                                               '       list of column names.)\n')
-                atom_style = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i][0] == '-':
-                raise ttree_lex.InputError('Error(' + g_program_name + '):\n'
-                                           'Unrecogized command line argument \"' + argv[i] + '\"\n')
-            else:
-                i += 1
-
-        if len(argv) != 1:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n'
-                                       '       Problem with argument list.\n'
-                                       '       The remaining arguments are:\n\n'
-                                       '         ' +
-                                       (' '.join(problem_args)) + '\n\n'
-                                       '       (The actual problem may be earlier in the argument list.)\n')
-
-        #bond_types = []
-        fatoms = open(fname_atoms, 'r')
-        lines_bonds = []
-        lines_bond_list = []
-        fbonds = fbond_list = None
-        try:
-            if fname_bonds != None:
-                fbonds = open(fname_bonds, 'r')
-                lines_bonds = fbonds.readlines()
-                fbonds.close()
-        except IOError:
-            pass
-        try:
-            if fname_bond_list != None:
-                fbond_list = open(fname_bond_list, 'r')
-                lines_bond_list = fbond_list.readlines()
-                fbond_list.close()
-        except IOError:
-            pass
-        if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)):
-            sys.stderr.write('Error(' + g_program_name + '): No bonds defined for this system\n'
-                             '      (This error may be a bug in moltemplate.)\n')
-        fchargebybond = open(fname_chargebybond, 'r')
-        lines_atoms = fatoms.readlines()
-
-        lines_chargebybond = fchargebybond.readlines()
-        fatoms.close()
-        fchargebybond.close()
-        chargebyatomid = defaultdict(float)
-
-        LookupChargePairs(chargebyatomid,
-                          lines_atoms,
-                          lines_bonds,
-                          lines_bond_list,
-                          lines_chargebybond,
-                          atom_style,
-                          section_name)
-
-        for atomid, charge in chargebyatomid.items():
-            sys.stdout.write('  set atom ' + str(atomid) +
-                             ' charge ' + str(charge) + '\n')
-
-    except (ValueError, ttree_lex.InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-
-
-if __name__ == "__main__":
-    main()
-
diff --git a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py b/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py
deleted file mode 100644
index 984dc6415d..0000000000
--- a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py
+++ /dev/null
@@ -1,488 +0,0 @@
-#! /usr/bin/env python
-#
-# The purpose of this script is to create a moltemplate lt file for the oplsaa.
-# forcefield.  This will assist researchers in building complex simulations using
-# this OPLS-UA and the OPLS-AA forcefields.
-
-__author__="Jason Lambert"
-# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett)
-__version__="0.21"
-
-
-
-import sys
-import os
-from operator import itemgetter
-
-g_program_name    = __file__.split('/')[-1]
-
-#  First make a copy of the \"oplsaa.prm\" file
-#  (which can be downloaded from the TINKER web site).
-#  The lines in this file beginning with the word \"atoms\" should
-#  define the atoms which you plan to put in your simulation. All other
-#  lines beginning with the word \"atoms\" should be deleted.
-#  (Leave the other sections of this file alone.)
-#""")
-
-
-if sys.version > '3':
-    import io
-else:
-    import cStringIO
-
-try:
-   if sys.version < '2.7':
-      raise Exception('Error: Using python '+sys.version+'\n'+
-                      '       Alas, your version of python is too old.\n'
-                      '       You must upgrade to a newer version of python (2.7 or later).')
-except Exception as err:
-   sys.stderr.write('\n\n'+str(err)+'\n')
-   sys.exit(-1)
-
-
-
-#input data from file containing oplsaa force field parameters.
-try:
-   f=open(sys.argv[1],"r")
-except:
-   sys.stderr.write("Error: \n"
-   "    You need to specify a file name as an input argument:\n"
-   "    python oplsaa_moltemplate.py <forcefield file name>\n"
-   "    (or the file name is specified incorrectly)\n")
-   sys.exit()
-
-
-sys.stderr.write(g_program_name+", version "+__version__+"\n"
-                 "Reading parameter file...\n")
-
-
-#output lt file
-g=open("oplsaa.lt","w")
-
-
-
-lines = f.readlines()
-
-
-
-# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
-
-for i in range(0, len(lines)):
-   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
-      break
-   else:
-      lines[i] = '# ' + lines[i]
-
-
-# As of late 2014, there appear to be 906 atom types, but we don't assume this.
-# First try to infer out how many atom types there were in the original
-# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
-# (Keep track of the maximum value of the first column in the "atom" section.)
-max_atomType = 0
-num_atomTypes = 0
-for line in lines:
-   # skip over text after a # comment character
-   ic = line.find('#')
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-   # now look for lines beginning with the word "atom"
-   tokens = line.split()
-   if ((len(tokens)>2) and (tokens[0] == "atom")):
-       num_atomTypes += 1
-       if (int(tokens[1]) > max_atomType):
-          max_atomType = int(tokens[1])
-
-if num_atomTypes > 25:
-   sys.stderr.write("\n"
-      "(Note: If your computer freezes while running "+g_program_name+",\n"
-      "       it could be because you forgot to edit the .prm file.\n"
-      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
-      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
-      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
-      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
-      "       file beginning with \"atom\" which you do not need.)\n\n")
-
-#temporary storage file
-atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
-#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
-atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
-#charge_by_type={} # lookup charge by atom type
-#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
-charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
-vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
-
-
-
-#atom is declared this way so for sorting purposes.
-#atom contains the following data upon allocation
-#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
-#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
-#atom[][2]=atom_mass
-#atom[][3]=partial charge
-#atom[][4]=non_bonding sigma
-#atom[][5]=non_bonding epsilon
-#atom[][6]=atom comment
-bond=[]
-#bond contains the following data
-#bond[0]=atom 1 ffid
-#bond[1]=atom 2 ffid
-#bond[2]=bond spring constant(OPLS-aa compatible)
-#bond[3]=equilibrium bond distance(Angstrom)
-angle=[]
-#angle contains the following data
-#angle[0]=atom 1 ffid
-#angle[1]=atom 2 ffid
-#angle[2]=atom 3 ffid
-#angle[3]=spring constant
-#angle[4]=equilibrium angle (degrees)
-dihedral=[]
-#dihedral contains the following data
-#dihedral[0]=atom 1 ffid
-#dihedral[1]=atom 2 ffid
-#dihedral[2]=atom 3 ffid
-#dihedral[3]=atom 4 ffid
-#dihedral[4]=v1
-#dihedral[5]=v2
-#dihedral[6]=v3
-#dihedral[7]=v4
-improper=[]
-#improper[0]=atom 1 ffid
-#improper[1]=atom 2 ffid(central atom)
-#improper[2]=atom 3 ffid
-#improper[3]=atom 4 ffid
-#improper[4]=spring coefficient
-#improper[5]=equilibrium angle
-
-
-#This section gets all the parameters from the force field file
-for line in lines:
-
-   # skip over text after a # comment character
-   ic = line.find('#')
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-
-   if line.find("atom") == 0:
-      line=line.split()
-      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
-                            0.0,0.0,0.0," ".join(line[3:-2])]
-   elif line.find("vdw") == 0:
-      line=line.split()
-      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
-      if (int(line[1]) <= max_atomType):
-         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
-   elif line.find("bond") == 0:
-      line=line.split()
-      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
-   elif line.find("angle") == 0:
-      line=line.split()
-      angle.append([int(line[1]),int(line[2]),int(line[3]),
-      float(line[4]),float(line[5])])
-   elif line.find("torsion") == 0:
-      line=line.split()
-      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
-      float(line[5]),float(line[8]), float(line[11]), 0.0])
-   elif line.find("charge") == 0:
-      line=line.split()
-      #charge_temp.append([int(line[1]),float(line[2])])
-      if (int(line[1]) <= max_atomType):
-         charge_by_type[int(line[1])] = float(line[2])
-   elif line.find("imptors") == 0:
-      line=line.split()
-      improper.append([int(line[1]), int(line[2]),
-      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
-
-
-#if len(atom) > 600:
-#   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
-#                    "         (You were supposed to edit out the atoms you don't need.\n"
-#                    "          Not doing this may crash your computer.)\n"
-#                    "\n"
-#                    "         Proceed? (Y/N): ")
-#   reply = sys.stdin.readline()
-#   if find(reply.strip().lower(), 'y') != 0:
-#      exit(0)
-
-
-
-#adding the charge and Lennard Jones parameters to
-#to each atom type.
-#----------------------------------------------#
-
-system_is_charged = False
-
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #q = charge_by_type.get(atomTypeNum)
-   #if q:
-   #   atom[i][3] = q
-   if atom_type_num != -10000:
-      q = charge_by_type[atom_type_num]
-      atom[i][3] = q
-      if q != 0.0:
-        # the system has some charged atoms
-        system_is_charged = True
-
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #vdw_params = vdw_by_type.get(atomTypeNum)
-   #if vdw_params:
-   #   atom[i][4] = vdw_params[0]
-   #   atom[i][5] = vdw_params[1]
-   if atom_type_num != -10000:
-      vdw_params = vdw_by_type[atom_type_num]
-      atom[i][4] = vdw_params[0]
-      atom[i][5] = vdw_params[1]
-
-del(charge_by_type)
-del(vdw_by_type)
-
-
-
-if system_is_charged:
-  pair_style = "lj/cut/coul/long"
-  pair_style_params = "10.0 10.0"
-  kspace_style = "    kspace_style pppm 0.0001\n"
-else:
-  pair_style = "lj/cut"
-  pair_style_params = "10.0"
-  kspace_style = ""
-
-pair_style_command = "    pair_style hybrid "+pair_style+" "+pair_style_params+"\n"
-
-
-
-#----------------------------------------------------------#
-#begin writing content to lt file
-g.write("# NOTE: This file was created automatically using:\n"
-        "#       "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n")
-
-g.write("OPLSAA {\n\n" )
-
-#write out the atom masses
-#----------------------------------------------------------#
-g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-   if x[0] != -10000:
-     g.write("    @atom:{} {} #{} partial charge={}\n".format(
-     x[0],x[2],x[6],x[3]))
-g.write("  } #(end of atom masses)\n\n")
-#----------------------------------------------------------#
-
-
-#write out the pair coefficients
-#----------------------------------------------------------#
-g.write("  write_once(\"In Settings\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-    fmt = "    pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n"
-    g.write(fmt.format(x[0],x[5],x[4]))
-g.write("  } #(end of pair coeffs)\n\n")
-
-g.write("  write_once(\"In Charges\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
-g.write("  } #(end of atom charges)\n\n")
-
-#-----------------------------------------------------------#
-
-# This part of the code creates a lookup dictionary
-# that allows you to find every type of atom by its
-# force field id. force field id is the id number
-# relevant to bonds, angles, dihedrals, and impropers.
-# This greatly increases the speed of angle, bond, dihedral
-# and improper assignment.
-#------------------------------------------------------------#
-atom=sorted(atom,key=itemgetter(1))
-atom_ffid=0
-for x in atom:
-        if x[1]==atom_ffid:
-                atom_lookup[x[1]].append(x[0])
-        elif x[1]>atom_ffid:
-           atom_lookup[x[1]]=[x[0]]
-           atom_ffid=x[1]
-atom_lookup[0]=["*"]
-
-#-------------------------------------------------------------#
-#writing out the bond coefficients and bond parameters#
-#-------------------------------------------------------------#
-
-# First check if the atoms in system can potentially form bonds
-might_have_bonds = False
-for x in bond:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-       might_have_bonds = True
-
-if might_have_bonds:
-  h=open("temp.txt","w+")
-  g.write("  write_once(\"In Settings\") {\n")
-  index1=0
-  for x in bond:
-    for y in atom_lookup.get(x[0],[]):
-      for z in atom_lookup.get(x[1],[]):
-        #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
-        # Miguel Gonzales corrected this line to:
-        g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
-        h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
-  g.write("  } #(end of bond_coeffs)\n\n")
-  h.seek(0,0)
-  g.write("  write_once(\"Data Bonds By Type\") {\n")
-  for line in h.readlines():
-    g.write(line)
-  g.write("  } #(end of bonds by type)\n\n")
-  del(bond)
-  h.close()
-
-
-#-----------------------------------------------------------#
-#writing out angle coefficients and angles by type.---------#
-#-----------------------------------------------------------#
-
-# First check if the atoms in system can potentially form angle interactions
-might_have_angles = False
-for x in angle:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-        might_have_angles = True
-
-if might_have_angles:
-  h=open("temp.txt","w+")
-  g.write("  write_once(\"Data Angles By Type\"){\n")
-  for x in angle:
-    for y in atom_lookup.get(x[0],[]):
-      for z in atom_lookup.get(x[1],[]):
-        for u in atom_lookup.get(x[2],[]):
-           #print(y,z,u,x)
-           #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
-           # Miguel Gonzales corrected this line:
-           h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
-           g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
-
-  g.write("  } #(end of angles by type)\n\n")
-  h.seek(0,0)
-  g.write("  write_once(\"In Settings\" ){\n")
-  for line in h.readlines():
-    g.write(line)
-  g.write("  } #(end of angle_coeffs)\n\n")
-  del(angle)
-  h.close()
-
-#----------------------------------------------------------#
-#writing dihedrals by type and dihedral coefficients-------#
-#----------------------------------------------------------#
-
-# First check if the atoms in system can potentially form dihedral interactions
-might_have_dihedrals = False
-for x in dihedral:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-        for v in atom_lookup.get(x[3],[]):
-          might_have_dihedrals = True
-
-if might_have_dihedrals:
-  h=open("temp.txt","w+")
-  g.write("  write_once(\"Data Dihedrals By Type\") {\n")
-  #print(atom_lookup)
-  for x in dihedral:
-    for y in atom_lookup.get(x[0],[]):
-      for z in atom_lookup.get(x[1],[]):
-        for u in atom_lookup.get(x[2],[]):
-          for v in atom_lookup.get(x[3],[]):
-            if x[0]!=0 and x[3]!=0:
-              g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
-              h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(y,z,u,v,x[4],x[5],x[6],x[7]))
-            elif x[0]==0 and x[3]!=0:
-              g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-              y,z,u,v))
-              h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(z,u,v,x[4],x[5],x[6],x[7]))
-            elif x[0]==0 and x[3]==0:
-              g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
-              #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7]))
-              h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7]))
-
-  del(dihedral)
-  g.write("  } #(end of Dihedrals by type)\n\n")
-  h.seek(0,0)
-  g.write("  write_once(\"In Settings\") {\n")
-  for line in h.readlines():
-     g.write(line)
-  g.write("  } #(end of dihedral_coeffs)\n\n")
-  h.close()
-
-#-----------------------------------------------------------------------#
-#----writing out improper coefficients and impropers by type------------#
-#-----------------------------------------------------------------------#
-
-# First check if the atoms in system can potentially form improper interactions
-might_have_impropers = False
-for x in improper:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-        for v in atom_lookup.get(x[3],[]):
-          might_have_impropers = True
-
-if might_have_impropers:
-  h=open("temp.txt","w+")
-  g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
-  for x in improper:
-    for y in atom_lookup.get(x[0],[]):
-      for z in atom_lookup.get(x[1],[]):
-        for u in atom_lookup.get(x[2],[]):
-          for v in atom_lookup.get(x[3],[]):
-            # Notation: let I,J,K,L denote the atom types ("biotypes")
-            #  listed in the order they appear in the "oplsaa.prm" file.
-            # (I think J and L are represented by "u" and "v" in the code here.)
-            # It looks like the "oplsaa.prm" file distributed with tinker
-            # treats the third atom ("K") as the central atom.
-            # After checking the code, it appears that the improper angle is
-            # calculated as the angle between the I,J,K and the J,K,L planes
-            if x[0]==0 and x[1]==0 and x[3]==0:
-              g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
-              h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
-            else:
-              g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
-              h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
-
-
-  g.write("  } #(end of impropers by type)\n\n")
-  h.seek(0,0)
-  g.write("  write_once(\"In Settings\") {\n")
-  for line in h.readlines():
-    g.write(line)
-  g.write("  } #(end of improp_coeffs)\n\n")
-  h.close()
-
-#-----------------------------------------------------------------------#
-
-#This section writes out the input parameters required for an opls-aa simulation
-# lammps.
-
-
-g.write("  write_once(\"In Init\") {\n")
-g.write("    units real\n")
-g.write("    atom_style full\n")
-g.write("    bond_style hybrid harmonic\n")
-g.write("    angle_style hybrid harmonic\n")
-g.write("    dihedral_style hybrid opls\n")
-g.write("    improper_style hybrid harmonic\n")
-g.write(pair_style_command)
-g.write("    pair_modify mix geometric\n")
-g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")
-g.write(kspace_style)
-g.write("  } #end of init parameters\n\n")
-g.write("} # OPLSAA\n")
-f.close()
-g.close()
-os.remove("temp.txt")
-
-
-sys.stderr.write("...finished.\n")
diff --git a/tools/moltemplate/moltemplate/dump2data.py b/tools/moltemplate/moltemplate/dump2data.py
deleted file mode 100755
index 249e6c9b2e..0000000000
--- a/tools/moltemplate/moltemplate/dump2data.py
+++ /dev/null
@@ -1,1311 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-"""
-dump2data.py
-
-Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin)
-and construct a new DATA file (to the stdout).
-A reference DATA file is needed (argument).
-
-   basic usage
-./dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-   (This extract last frame, uses "full" atom_style.)
-
-   options:
-./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data
-
-"""
-
-# Authors: Andrew Jewett
-# License: New BSD License
-# Copyright (c) 2014
-# All rights reserved.
-
-g_program_name = 'dump2data.py'
-g_date_str = '2017-9-12'
-g_version_str = '0.54.1'
-
-import sys
-from collections import defaultdict
-from operator import itemgetter, attrgetter
-
-
-class InputError(Exception):
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-
-    def __str__(self):
-        return self.err_msg
-
-
-def ErrorLeader(infile, lineno):
-    return '\"' + infile + '\", line ' + str(lineno) + ': '
-
-
-class MiscSettings(object):
-
-    def __init__(self):
-        self.tstart = None
-        self.tstop = None
-        self.timestep_str = ''
-        self.last_frame = False
-        self.center_frame = False
-        self.output_format = 'data'
-        self.input_format = 'dump'
-        self.multi = True
-        self.skip_interval = 1
-        self.scale = None
-
-
-class AtomStyleSettings(object):
-
-    def __init__(self):
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.
-        # The next 6 members store keep track of the different columns
-        # of the "Atoms" section of a LAMMPS data file:
-        self.column_names = []  # <--A list of column names (optional)
-        # <--A triplet of integers indicating which columns store coordinate data
-        self.i_coords = []
-        # self.ii_coords= [] #<--A list of triplets of column indexes storing
-        # coordinate data
-        self.ii_vects = []  # <--A list of triplets of column indexes storing directional data
-        #   (such as dipole or ellipsoid orientations)
-        self.i_atomid = None  # <--An integer indicating which column has the atomid
-        self.i_atomtype = None  # <--An integer indicating which column has the atomtype
-        self.i_molid = None  # <--An integer indicating which column has the molid, if applicable
-
-
-class DataSettings(AtomStyleSettings):
-
-    def __init__(self):
-        AtomStyleSettings.__init__(self)
-        self.contents = ''
-        self.file_name = ''
-
-
-# Atom Styles in LAMMPS as of 2011-7-29
-g_style_map = {'angle':     ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'atomic':    ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               'body':      ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'],
-               'bond':      ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'charge':    ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'],
-               'dipole':    ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'],
-               'dpd':       ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'],
-               'electron':  ['atom-ID', 'atom-type', 'q', 'spin', 'eradius', 'x', 'y', 'z'],
-               'ellipsoid': ['atom-ID', 'atom-type', 'x', 'y', 'z', 'quatw', 'quati', 'quatj', 'quatk'],
-               'full':      ['atom-ID', 'molecule-ID', 'atom-type', 'q', 'x', 'y', 'z'],
-               'line':      ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'],
-               'meso':      ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'],
-               'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'peri':      ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'],
-               'smd':       ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'],
-               'sphere':    ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'],
-               'template':  ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'],
-               'tri':       ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'],
-               'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'],
-               'hybrid':    ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               # The following styles were removed from LAMMPS as of 2012-3
-               'colloid':   ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               'granular':  ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z']}
-
-
-def AtomStyle2ColNames(atom_style_string):
-
-    atom_style_string = atom_style_string.strip()
-    if len(atom_style_string) == 0:
-        raise InputError('Error(dump2data): Invalid atom_style\n'
-                         '       (The atom_style command was followed by an empty string.)\n')
-    atom_style_args = atom_style_string.split()
-    atom_style = atom_style_args[0]
-
-    hybrid_args = atom_style_args[1:]
-
-    if (atom_style not in g_style_map):
-        if (len(atom_style_args) >= 2):
-            # If the atom_style_string includes at least 2 words, then we
-            # interpret this as a list of the individual column names
-            return atom_style_args
-        else:
-            raise InputError(
-                'Error(dump2data): Unrecognized atom_style: \"' + atom_style + '\"\n')
-
-    if (atom_style != 'hybrid'):
-        return g_style_map[atom_style]
-    else:
-        column_names = ['atom-ID', 'atom-type', 'x', 'y', 'z']
-        if (len(hybrid_args) == 0):
-            raise InputError(
-                'Error(dump2data): atom_style hybrid must be followed by a sub_style.\n')
-        for sub_style in hybrid_args:
-            if (sub_style not in g_style_map):
-                raise InputError(
-                    'Error(dump2data): Unrecognized atom_style: \"' + sub_style + '\"\n')
-            for cname in g_style_map[sub_style]:
-                if cname not in column_names:
-                    column_names.append(cname)
-
-        return column_names
-
-
-def ColNames2AidAtypeMolid(column_names):
-    # Because of the diversity of ways that these
-    # numbers are referred to in the LAMMPS documentation,
-    # we have to be flexible and allow the user to refer
-    # to these quantities in a variety of ways.
-    # Hopefully this covers everything:
-
-    i_atomid = None
-    if 'atom-ID' in column_names:
-        i_atomid = column_names.index('atom-ID')
-    elif 'atom−ID' in column_names:  # (− is the character used in the manual)
-        i_atomid = column_names.index('atom−ID')
-    elif 'atomID' in column_names:
-        i_atomid = column_names.index('atomID')
-    elif 'atomid' in column_names:
-        i_atomid = column_names.index('atomid')
-    elif 'id' in column_names:
-        i_atomid = column_names.index('id')
-    elif 'atom' in column_names:
-        i_atomid = column_names.index('atom')
-    elif '$atom' in column_names:
-        i_atomid = column_names.index('$atom')
-    else:
-        raise InputError(
-            'Error(dump2data): List of column names lacks an \"atom-ID\"\n')
-
-    i_atomtype = None
-    if 'atom-type' in column_names:
-        i_atomtype = column_names.index('atom-type')
-    elif 'atom−type' in column_names:  # (− hyphen character used in manual)
-        i_atomtype = column_names.index('atom−type')
-    elif 'atomtype' in column_names:
-        i_atomtype = column_names.index('atomtype')
-    elif 'type' in column_names:
-        i_atomtype = column_names.index('type')
-    elif '@atom' in column_names:
-        i_atomtype = column_names.index('@atom')
-    else:
-        raise InputError(
-            'Error(dump2data): List of column names lacks an \"atom-type\"\n')
-
-    i_molid = None
-    if 'molecule-ID' in column_names:
-        i_molid = column_names.index('molecule-ID')
-    elif 'molecule−ID' in column_names:  # (− hyphen character used in manual)
-        i_molid = column_names.index('molecule−ID')
-    elif 'moleculeID' in column_names:
-        i_molid = column_names.index('moleculeID')
-    elif 'moleculeid' in column_names:
-        i_molid = column_names.index('moleculeid')
-    elif 'molecule' in column_names:
-        i_molid = column_names.index('molecule')
-    elif 'molID' in column_names:
-        i_molid = column_names.index('molID')
-    elif 'molid' in column_names:
-        i_molid = column_names.index('molid')
-    elif 'mol' in column_names:
-        i_molid = column_names.index('mol')
-    elif '$mol' in column_names:
-        i_molid = column_names.index('$mol')
-    else:
-        pass  # some atom_types do not have a valid molecule-ID
-
-    return i_atomid, i_atomtype, i_molid
-
-
-def ColNames2Coords(column_names):
-    """ Which of the columns correspond to coordinates
-        which must be transformed using rigid-body
-        (affine: rotation + translation) transformations?
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    i_x = None
-    i_y = None
-    i_z = None
-    if 'x' in column_names:
-        i_x = column_names.index('x')
-    if 'y' in column_names:
-        i_y = column_names.index('y')
-    if 'z' in column_names:
-        i_z = column_names.index('z')
-    if (((i_x != None) != (i_y != None)) or
-            ((i_y != None) != (i_z != None)) or
-            ((i_z != None) != (i_x != None))):
-        raise InputError(
-            'Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n')
-    return [[i_x, i_y, i_z]]
-
-
-def ColNames2Vects(column_names):
-    """ Which of the columns correspond to coordinates
-        which must be transformed using rotations?
-        Some coordinates like dipole moments and
-        ellipsoid orientations should only be rotated
-        (not translated).
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    vects = []
-    i_mux = None
-    i_muy = None
-    i_muz = None
-    if 'mux' in column_names:
-        i_mux = column_names.index('mux')
-    if 'muy' in column_names:
-        i_muy = column_names.index('muy')
-    if 'muz' in column_names:
-        i_muz = column_names.index('muz')
-    if (((i_mux != None) != (i_muy != None)) or
-            ((i_muy != None) != (i_muz != None)) or
-            ((i_muz != None) != (i_mux != None))):
-        raise InputError(
-            'Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n')
-    if i_mux != None:
-        vects.append([i_mux, i_muy, i_muz])
-    i_quati = None
-    i_quatj = None
-    i_quatk = None
-    if 'quati' in column_names:
-        i_quati = column_names.index('quati')
-    if 'quatj' in column_names:
-        i_quatj = column_names.index('quatj')
-    if 'quatk' in column_names:
-        i_quatk = column_names.index('quatk')
-    if (((i_quati != None) != (i_quatj != None)) or
-            ((i_quatj != None) != (i_quatk != None)) or
-            ((i_quatk != None) != (i_quati != None))):
-        raise InputError(
-            'Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n')
-    if i_quati != None:
-        vects.append([i_quati, i_quatj, i_quatk])
-    return vects
-
-
-def ParseArgs(argv,
-              misc_settings,
-              data_settings,
-              warning_strings=None):
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by this program.
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or
-                (argv[i].lower() == '-atom_style') or
-                (argv[i].lower() == '-atom-style')):
-            in_init = []
-            if i + 1 >= len(argv):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by a an atom_style name.\n'
-                                 '       (Or single quoted string which includes a space-separated\n'
-                                 '       list of column names.)\n')
-            data_settings.column_names = AtomStyle2ColNames(argv[i + 1])
-            sys.stderr.write('    \"Atoms\" column format:\n')
-            sys.stderr.write(
-                '    ' + (' '.join(data_settings.column_names)) + '\n')
-
-            # ColNames2Coords() and ColNames2Vects() generate lists of
-            # triplets of integers, storing the column numbers containing
-            # x, y, and z coordinate values, and vx,vy,vz direction vectors.
-            data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-            ii_coords = ColNames2Coords(data_settings.column_names)
-            # This program assumes that there is only one coordinate triplet
-            # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-            assert(len(ii_coords) == 1)
-            data_settings.i_coords = ii_coords[0]
-
-            # Now figure out which columns correspond to atomid, atomtype,
-            # molid
-            data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(
-                data_settings.column_names)
-            del(argv[i:i + 2])
-
-        elif (argv[i].lower() == '-icoord'):
-            if i + 1 >= len(argv):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n')
-            ilist = argv[i + 1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            #ii_coords = []
-            # for i in range(0, len(ilist)/3):
-            #    cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
-            #    ii_coords.append(cols)
-            # if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)):
-            #    raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ilist
-            if (len(i_coords) != 3):
-                raise InputError('Error(dump2data): Argument \"' +
-                                 argv[i] + '\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ii_coords[0]
-
-            del(argv[i:i + 2])
-
-        elif (argv[i].lower() == '-ivect'):
-            if i + 1 >= len(argv):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n')
-            ilist = argv[i + 1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            data_settings.ii_vects = []
-            for i in range(0, len(ilist) / 3):
-                cols = [ilist[3 * i] + 1, ilist[3 * i + 1] +
-                        1, ilist[3 * i + 2] + 1]
-                setting.ii_vects.append(cols)
-            # This should override any earlier settings as a result of the
-            # -atomstyle argument.  So you can specify a custom list of column
-            # names using -atomstyle "list of column names", and then afterwards
-            # specify which of these columns correspond to direction vectors
-            # using the "-ivect" command line argument later on.
-            # This way, in theory you should be able to read columns from
-            # new custom atom-styles that have not been invented yet.
-            # (Although I haven't tested this.)
-
-            del(argv[i:i + 2])
-        # i_atomid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-iatomid') or
-              (argv[i].lower() == '-iid') or
-              (argv[i].lower() == '-iatom-id')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i + 1]) - 1
-            del(argv[i:i + 2])
-        # i_atomtype is not really needed for this program, but I load it
-        # anyway
-        elif ((argv[i].lower() == '-iatomtype') or
-              (argv[i].lower() == '-itype') or
-              (argv[i].lower() == '-iatom-type')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i + 1]) - 1
-            del(argv[i:i + 2])
-        # i_molid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-imolid') or
-              (argv[i].lower() == '-imol') or
-              (argv[i].lower() == '-imol-id') or
-              (argv[i].lower() == '-imoleculeid') or
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            del(argv[i:i + 2])
-        # Which frame do we want?
-        elif (argv[i].lower() == '-t'):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n'
-                                 '       the frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       whose coordinates you wish to extract.\n')
-            misc_settings.timestep_str = argv[i + 1]
-            del(argv[i:i + 2])
-            misc_settings.multi = False
-            misc_settings.last_frame = False
-
-        elif (argv[i].lower() == '-tstart'):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       (after which) you wish to extract coordinates.\n')
-            misc_settings.tstart = float(argv[i + 1])
-            del(argv[i:i + 2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-tstop'):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an number indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       Frames after this timestep will be ignored.\n')
-            misc_settings.tstop = float(argv[i + 1])
-            del(argv[i:i + 2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-center'):
-            misc_settings.center_frame = True
-            del(argv[i:i + 1])
-
-        elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')):
-            misc_settings.output_format = 'raw'
-            del(argv[i:i + 1])
-
-        elif (argv[i].lower() == '-rawin'):
-            misc_settings.input_format = 'raw'
-            misc_settings.multi = False
-            del(argv[i:i + 1])
-
-        elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')):
-            misc_settings.output_format = 'xyz'
-            del(argv[i:i + 1])
-
-        elif (argv[i].lower() == '-xyzin'):
-            misc_settings.input_format = 'xyz'
-            misc_settings.multi = False
-            del(argv[i:i + 1])
-
-        elif (argv[i].lower() == '-multi'):
-            misc_settings.multi = True
-            del(argv[i:i + 1])
-
-        elif (argv[i].lower() == '-last'):
-            misc_settings.last_frame = True
-            misc_settings.multi = False
-            del(argv[i:i + 1])
-
-        elif (argv[i].lower() == '-interval'):
-            misc_settings.skip_interval = int(argv[i + 1])
-            del(argv[i:i + 2])
-
-        elif (argv[i].lower() == '-scale'):
-            misc_settings.scale = float(argv[i + 1])
-            del(argv[i:i + 2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            raise InputError(
-                'Error(dump2data): Unrecogized command line argument \"' + argv[i] + '\"\n')
-        else:
-            i += 1
-
-    usage_examples = \
-        """    Typical usage:
-dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-      (This extracts last frame, uses "full" atom_style.)
-    Additional options:
-dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data
-"""
-
-    # if __name__ == "__main__":
-
-    if (len(argv) > 2):
-        # if there are more than 2 remaining arguments,
-        #   AND
-        # no other function will process the remaining argument list
-        # (ie. if __name__ == "__main__")
-        #   THEN
-        raise InputError('    ----\n'
-                         'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n'
-                         '       \"' + (' '.join(argv)) + '\"\n'
-                         '    ----\n'
-                         + usage_examples)
-    elif (len(argv) < 2):
-        if misc_settings.output_format == 'data':
-            raise InputError('    ----\n'
-                             'ERROR(dump2data): Problem with argument list:\n'
-                             '       Expected a LAMMPS .data file as an argument.\n'
-                             '    ----\n'
-                             + usage_examples)
-    else:
-        in_data_file = open(argv[1], 'r')
-        data_settings.file_name = argv[1]
-        data_settings.contents = in_data_file.readlines()
-        in_data_file.close()
-
-    # end of if-then statement for "if __name__ == "__main__""
-
-    if len(data_settings.i_coords) == 0:
-        if warning_strings != None:
-            warning_strings.append(
-                'WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")')
-        warn_atom_style_unspecified = True
-        # The default atom_style is "full"
-        data_settings.column_names = AtomStyle2ColNames('full')
-        ii_coords = ColNames2Coords(data_settings.column_names)
-        # This program assumes that there is only one coordinate triplet
-        # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-        assert(len(ii_coords) == 1)
-        data_settings.i_coords = ii_coords[0]
-        data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-        data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(
-            data_settings.column_names)
-
-        # sys.stderr.write('########################################################\n'
-        # '##            WARNING: atom_style unspecified         ##\n'
-        # '##    --> \"Atoms\" column data has an unknown format.  ##\n'
-        # '##              Assuming atom_style = \"full\"          ##\n'
-        # '########################################################\n'
-        # '## To specify the \"Atoms\" column format you can:      ##\n'
-        # '##   1) Use the -atom_style \"STYLE\"  argument         ##\n'
-        # '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-        # '##      atom_style, including hybrid styles.(Standard ##\n'
-        # '##      atom styles defined in 2011 are supported.)   ##\n'
-        # '##   2) Use the -atom_style \"COL_LIST\"    argument    ##\n'
-        # '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-        # '##      indicating the name of each column.           ##\n'
-        # '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-        # '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-        # '##      and \"quati\",\"quatj\",\"quatk\" are               ##\n'
-        # '##      interpreted as direction vectors.             ##\n'
-        # '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-        # '##      where \"cx cy cz\" is a list of integers        ##\n'
-        # '##      indicating the column numbers for the x,y,z   ##\n'
-        # '##      coordinates of each atom.                     ##\n'
-        # '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-        # '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-        # '##      integers indicating the column numbers for    ##\n'
-        # '##      the vector that determines the direction of a ##\n'
-        # '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-        # '##      (More than one triplet can be specified. The  ##\n'
-        # '##       number of entries must be divisible by 3.)   ##\n'
-        # '##   5) Include a                                     ##\n'
-        # '##      write(\"in_init.txt\"){atom_style ...}          ##\n'
-        # '##      statement in your .ttree file.                ##\n'
-        # '########################################################\n')
-
-
-def GetIntAtomID(pair):
-    return int(pair[0])
-
-
-def WriteFrameToData(out_file,
-                     descr_str,
-                     misc_settings,
-                     data_settings,
-                     dump_column_names,
-                     natoms,
-                     coords,
-                     coords_ixiyiz,
-                     vects,
-                     velocities,
-                     atomtypes,
-                     molids,
-                     xlo_str, xhi_str,
-                     ylo_str, yhi_str,
-                     zlo_str, zhi_str,
-                     xy_str, xz_str, yz_str):
-    """
-    Open a data file.  Read the LAMMPS DATA file line by line.
-    When the line contains information which is also in the dump file,
-    replace that information with information from the dump file.
-    (Information from a dump file is stored in the arguments to this function.)
-    The resulting file also has LAMMPS DATA format.
-
-    """
-
-    section = ''
-    firstline = True
-    for line in data_settings.contents:
-        ic = line.find('#')
-        if ic != -1:
-            line = line[:ic]
-        line = line.strip()
-
-        if firstline:  # Construct a new descriptive header line:
-            if descr_str != None:
-                line = descr_str
-            firstline = False
-
-        if (len(line) > 0):
-            # The initial section (section='') is assumed to be
-            # the "LAMMPS Description" section.  This is where the
-            # box boundaries are specified.
-            if section == '':
-                tokens = line.split()
-                if ((len(tokens) >= 2) and
-                        ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and
-                        ((xlo_str != None) and (xhi_str != None))):
-                    tokens[0] = xlo_str
-                    tokens[1] = xhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and
-                      ((ylo_str != None) and (yhi_str != None))):
-                    tokens[0] = ylo_str
-                    tokens[1] = yhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and
-                      ((zlo_str != None) and (zhi_str != None))):
-                    tokens[0] = zlo_str
-                    tokens[1] = zhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 3) and
-                      ((tokens[-3] == 'xy') and
-                       (tokens[-2] == 'xz') and
-                       (tokens[-1] == 'yz')) and
-                      ((xy_str != None) and
-                       (xz_str != None) and
-                       (yz_str != None))):
-                    tokens[0] = xy_str
-                    tokens[1] = xz_str
-                    tokens[2] = yz_str
-                    line = ' '.join(tokens)
-            if (line in set(['Masses', 'Velocities', 'Atoms',
-                             'Bond Coeffs', 'Angle Coeffs',
-                             'Dihedral Coeffs', 'Improper Coeffs',
-                             'Bonds', 'Angles', 'Dihedrals', 'Impropers'])):
-                section = line
-            else:
-                if (section == 'Atoms'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-
-                    # update the atomtype and molID
-                    # (which may change during the simulation)
-                    if atomtypes:
-                        tokens[data_settings.i_atomtype] = atomtypes[atomid]
-                    if molids and data_settings.i_molid:
-                        tokens[data_settings.i_molid] = molids[atomid]
-
-                    if atomid in coords:
-                        # Loop over all of the vector degrees of
-                        # freedom of the particle, excluding coords
-                        # (for example: mu_x, mu_y, mu_z,
-                        #            or quat_i, quat_j, quat_k)
-                        # In principle, depending on the atom_style,
-                        # there could be multiple vectors per atom.
-                        for I in range(0, len(data_settings.ii_vects)):
-                            i_vx = data_settings.ii_vects[I][0]
-                            i_vy = data_settings.ii_vects[I][1]
-                            i_vz = data_settings.ii_vects[I][2]
-                            if atomid in vects:
-                                vxvyvz = vects[atomid][I]
-                                assert((type(vxvyvz) is tuple) and
-                                       (len(vxvyvz) == 3))
-                                if ((i_vx >= len(tokens)) or
-                                    (i_vy >= len(tokens)) or
-                                    (i_vz >= len(tokens))):
-                                    raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                                     '       Specify the atom_style using -atomstyle style.\n')
-
-                                # Replace the vector components with numbers
-                                # from the dump file
-                                tokens[i_vx] = vxvyvz[0]
-                                tokens[i_vy] = vxvyvz[1]
-                                tokens[i_vz] = vxvyvz[2]
-
-                            else:
-                                if (dump_column_names and
-                                    (data_settings.column_names[
-                                        i_vx] not in dump_column_names)):
-                                    raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n'
-                                                     '       However there are no columns with this name in your DUMP file\n'
-                                                     '       (or the column was not in the expected place).\n'
-                                                     '       Hence, the atom styles in the dump and data files do not match.')
-
-                        # Now loop over the coordinates of each atom.
-                        # for I in range(0,len(data_settings.ii_coords)):
-                        #    xyz = coords[atomid][I]
-                        #            THIS LOOP IS SILLY.
-                        #            EACH ATOM ONLY HAS ONE SET OF X,Y,Z
-                        #            COORDINATES. COMMENTING OUT THIS LOOP:
-                        #    i_x = data_settings.ii_coords[I][0]
-                        #    i_y = data_settings.ii_coords[I][1]
-                        #    i_z = data_settings.ii_coords[I][2]
-                        # USING THIS INSTEAD:
-
-                        xyz = coords[atomid]
-                        i_x = data_settings.i_coords[0]
-                        i_y = data_settings.i_coords[1]
-                        i_z = data_settings.i_coords[2]
-                        if ((i_x >= len(tokens)) or
-                            (i_y >= len(tokens)) or
-                            (i_z >= len(tokens))):
-                            raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                             '       Specify the atom_style using -atomstyle style.\n')
-                        # Replace the coordinates with coordinates from
-                        # the dump file into tokens[i_x]...
-                        tokens[i_x] = str(xyz[0])
-                        tokens[i_y] = str(xyz[1])
-                        tokens[i_z] = str(xyz[2])
-
-                        # Are there there any integer coords
-                        # (ix, iy, iz) in the dump file?
-                        if coords_ixiyiz[atomid]:
-                            assert(len(coords_ixiyiz[atomid]) == 3)
-                            # Integer coords stored in the DATA file too?
-                            if len(tokens) == (len(data_settings.column_names) + 3):
-                                # Then replace the last 3 columns of the
-                                # line in the data file with: ix iy iz
-                                tokens[-3] = coords_ixiyiz[atomid][0]
-                                tokens[-2] = coords_ixiyiz[atomid][1]
-                                tokens[-1] = coords_ixiyiz[atomid][2]
-                            else:
-                                if (not misc_settings.center_frame):
-                                    # Append them to the end of the line:
-                                    tokens.append(coords_ixiyiz[atomid][0])
-                                    tokens.append(coords_ixiyiz[atomid][1])
-                                    tokens.append(coords_ixiyiz[atomid][2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-                elif (section == 'Velocities'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-                    if atomid in velocities:
-
-                        vxvyvz = velocities[atomid]
-                        if len(tokens) < 4:
-                            raise InputError(
-                                'Error(dump2data): Not enough columns in the \"Velocities\" file.\n')
-                        # Replace the coordinates with coordinates from
-                        # the dump file into tokens[i_x]...
-                        tokens[1] = str(vxvyvz[0])
-                        tokens[2] = str(vxvyvz[1])
-                        tokens[3] = str(vxvyvz[2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-        out_file.write(line + '\n')
-
-    return
-
-
-def main():
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    # if sys.version < '3':
-    #    sys.stderr.write(' (python version < 3)\n')
-    # else:
-    sys.stderr.write('\n')
-
-    try:
-        data_settings = DataSettings()
-        misc_settings = MiscSettings()
-        warning_strings = []
-        ParseArgs(sys.argv,
-                  misc_settings,
-                  data_settings,
-                  warning_strings)
-
-        # Open the lammps dump file (trajectory file)
-        # Skip to the line containing the correct frame/timestep.
-        # (this is the last frame by default).
-        # Read the "BOX BOUNDS" and the "ATOMS" sections.
-        # Store the x,y,z coordinates in the "coords" associative array
-        # (indexed by atom id, which could be non-numeric in general).
-
-        section = ''
-
-        #coords = defaultdict(list)
-        #coords_ixiyiz = defaultdict(list)
-        #vects = defaultdict(list)
-        #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None
-        #xy_str = xz_str = yz_str = None
-        #natoms = -1
-        #timestep_str = ''
-
-        frame_coords = defaultdict(list)
-        frame_coords_ixiyiz = defaultdict(list)
-        frame_vects = defaultdict(list)
-        frame_velocities = defaultdict(list)
-        frame_atomtypes = defaultdict(list)
-        frame_molid = defaultdict(list)
-        frame_xlo_str = frame_xhi_str = None
-        frame_ylo_str = frame_yhi_str = None
-        frame_zlo_str = frame_zhi_str = None
-        frame_xy_str = frame_xz_str = frame_yz_str = None
-        frame_natoms = -1
-        frame_timestep_str = ''
-        i_atomid = i_atomtype = i_molid = -1
-        i_x = i_y = i_z = i_xu = i_yu = i_zu = -1
-        i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
-
-        dump_column_names = []
-
-        #num_frames_in = -1
-        num_frames_out = 0
-        finished_reading_frame = False
-        read_last_frame = False
-
-        #in_coord_file = open('tmp_atom_coords.dat','r')
-        in_coord_file = sys.stdin
-
-        while True:
-
-            line = in_coord_file.readline()
-            if line == '':  # if EOF
-                if len(frame_coords) > 0:
-                    finished_reading_frame = True
-                read_last_frame = True
-
-            line = line.strip()
-            if (line.find('ITEM:') == 0):
-                section = line
-                if (section.find('ITEM: ATOMS ') == 0):
-                    dump_column_names = line[12:].split()
-                    i_atomid, i_atomtype, i_molid = \
-                        ColNames2AidAtypeMolid(dump_column_names)
-                    #ii_coords = ColNames2Coords(dump_column_names)
-
-                    x_already_unwrapped = False
-                    y_already_unwrapped = False
-                    z_already_unwrapped = False
-
-                    if 'x' in dump_column_names:
-                        i_x = dump_column_names.index('x')
-                    elif 'xu' in dump_column_names:
-                        i_xu = dump_column_names.index('xu')
-                        x_already_unwrapped = True
-                    elif 'xs' in dump_column_names:
-                        i_xs = dump_column_names.index('xs')
-                    elif 'xsu' in dump_column_names:
-                        i_xsu = dump_column_names.index('xsu')
-                        x_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n' +
-                                         '       (excerpt below)\n' + line)
-
-                    if 'y' in dump_column_names:
-                        i_y = dump_column_names.index('y')
-                    elif 'yu' in dump_column_names:
-                        i_yu = dump_column_names.index('yu')
-                        y_already_unwrapped = True
-                    elif 'ys' in dump_column_names:
-                        i_ys = dump_column_names.index('ys')
-                    elif 'ysu' in dump_column_names:
-                        i_ysu = dump_column_names.index('ysu')
-                        y_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n' +
-                                         '       (excerpt below)\n' + line)
-
-                    if 'z' in dump_column_names:
-                        i_z = dump_column_names.index('z')
-                    elif 'zu' in dump_column_names:
-                        i_zu = dump_column_names.index('zu')
-                        z_already_unwrapped = True
-                    elif 'zs' in dump_column_names:
-                        i_zs = dump_column_names.index('zs')
-                    elif 'zsu' in dump_column_names:
-                        i_zsu = dump_column_names.index('zsu')
-                        z_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n' +
-                                         '       (excerpt below)\n' + line)
-
-                    ii_vects = ColNames2Vects(dump_column_names)
-                    if (len(ii_vects) != len(data_settings.ii_vects)):
-                        raise InputError('Error(dump2data): atom styles in data and dump files differ.\n'
-                                         '      Some needed columns from the atom_styles are missing in the dump file.')
-
-                    i_ix = i_iy = i_iz = -1
-                    if 'ix' in dump_column_names:
-                        i_ix = dump_column_names.index('ix')
-                    if 'iy' in dump_column_names:
-                        i_iy = dump_column_names.index('iy')
-                    if 'iz' in dump_column_names:
-                        i_iz = dump_column_names.index('iz')
-
-                    i_vx = i_vy = i_vz = -1
-                    if 'vx' in dump_column_names:
-                        i_vx = dump_column_names.index('vx')
-                    if 'vy' in dump_column_names:
-                        i_vy = dump_column_names.index('vy')
-                    if 'vz' in dump_column_names:
-                        i_vz = dump_column_names.index('vz')
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    avec = [1.0, 0.0, 0.0]
-                    bvec = [0.0, 1.0, 0.0]
-                    cvec = [0.0, 0.0, 1.0]
-
-                elif (section.find('ITEM: TIMESTEP') == 0):
-                    if len(frame_coords) > 0:
-                        finished_reading_frame = True
-
-            elif ((len(line) > 0) and (line[0] != '#')):
-                if (section.find('ITEM: TIMESTEP') == 0):
-                    finished_reading_frame = False
-                    frame_timestep_str = line
-                    frame_coords = defaultdict(list)
-                    frame_coords_ixiyiz = defaultdict(list)
-                    frame_vects = defaultdict(list)
-                    frame_velocities = defaultdict(list)
-                    frame_atomtypes = defaultdict(list)
-                    frame_molids = defaultdict(list)
-                    frame_xlo_str = frame_xhi_str = None
-                    frame_ylo_str = frame_yhi_str = None
-                    frame_zlo_str = frame_zhi_str = None
-                    frame_xy_str = frame_xz_str = frame_yz_str = None
-
-                elif (section == 'ITEM: NUMBER OF ATOMS'):
-                    frame_natoms = int(line)
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    is_triclinic = (section.find('xy xz yz') == 0)
-
-                    tokens = line.split()
-                    if not frame_xlo_str:
-                        assert(not frame_xhi_str)
-                        frame_xlo_str = tokens[0]
-                        frame_xhi_str = tokens[1]
-                        avec[0] = float(frame_xhi_str) - float(frame_xlo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xy_str = tokens[2]
-                            bvec[0] = float(frame_xy_str)
-                            # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        # sys.stderr.write('avec='+str(avec)+'\n')
-
-                    elif not frame_ylo_str:
-                        assert(not frame_yhi_str)
-                        frame_ylo_str = tokens[0]
-                        frame_yhi_str = tokens[1]
-                        bvec[1] = float(frame_yhi_str) - float(frame_ylo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xz_str = tokens[2]
-                            cvec[0] = float(frame_xz_str)
-                            # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        # sys.stderr.write('bvec='+str(bvec)+'\n')
-
-                    elif not frame_zlo_str:
-                        assert(not frame_zhi_str)
-                        frame_zlo_str = tokens[0]
-                        frame_zhi_str = tokens[1]
-                        cvec = [0.0, 0.0, float(
-                            frame_zhi_str) - float(frame_zlo_str)]
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_yz_str = tokens[2]
-                            cvec[1] = float(frame_yz_str)
-                            # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        # sys.stderr.write('cvec='+str(cvec)+'\n')
-
-                elif (section.find('ITEM: ATOMS') == 0):
-                    tokens = line.split()
-                    atomid = tokens[i_atomid]
-                    atomtype = tokens[i_atomtype]
-                    frame_atomtypes[atomid] = atomtype
-                    if i_molid:
-                        molid = tokens[i_molid]
-                        frame_molids[atomid] = molid
-
-                    if ((i_x != -1) and (i_y != -1) and (i_z != -1)):
-                        x = float(tokens[i_x])  # i_x determined above
-                        y = float(tokens[i_y])
-                        z = float(tokens[i_z])
-
-                    elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)):
-                        x = float(tokens[i_xu])  # i_x determined above
-                        y = float(tokens[i_yu])
-                        z = float(tokens[i_zu])
-
-                    elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)):
-                        xs = float(tokens[i_xs])  # i_xs determined above
-                        ys = float(tokens[i_ys])
-                        zs = float(tokens[i_zs])
-
-                        x = float(xlo_str) + xs * \
-                            avec[0] + ys * bvec[0] + zs * cvec[0]
-                        y = float(ylo_str) + xs * \
-                            avec[1] + ys * bvec[1] + zs * cvec[1]
-                        z = float(zlo_str) + xs * \
-                            avec[2] + ys * bvec[2] + zs * cvec[2]
-
-                    # avec, bvec, cvec described here:
-                    # http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-
-                    elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)):
-                        xsu = float(tokens[i_xsu])  # i_xs determined above
-                        ysu = float(tokens[i_ysu])
-                        zsu = float(tokens[i_zsu])
-
-                        x = float(xlo_str) + xsu * \
-                            avec[0] + ysu * bvec[0] + zsu * cvec[0]
-                        y = float(ylo_str) + xsu * \
-                            avec[1] + ysu * bvec[1] + zsu * cvec[1]
-                        z = float(zlo_str) + xsu * \
-                            avec[2] + ysu * bvec[2] + zsu * cvec[2]
-
-                    # Now deal with ix, iy, iz
-                    if (i_ix != -1) and (not x_already_unwrapped):
-                        ix = int(tokens[i_ix])
-                        if (misc_settings.center_frame or
-                                (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n')
-                            x += ix * avec[0]
-                            y += ix * avec[1]
-                            z += ix * avec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][0] = str(ix)
-
-                    if (i_iy != -1) and (not y_already_unwrapped):
-                        iy = int(tokens[i_iy])
-                        if (misc_settings.center_frame or
-                                (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n')
-                            x += iy * bvec[0]
-                            y += iy * bvec[1]
-                            z += iy * bvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][1] = str(iy)
-
-                    if (i_iz != -1) and (not z_already_unwrapped):
-                        iz = int(tokens[i_iz])
-                        if (misc_settings.center_frame or
-                                (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n')
-                            x += iz * cvec[0]
-                            y += iz * cvec[1]
-                            z += iz * cvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][2] = str(iz)
-
-                    #frame_coords[atomid] = [str(x), str(y), str(z)]
-                    frame_coords[atomid] = [x, y, z]
-
-                    vx = 0.0
-                    vy = 0.0
-                    vz = 0.0
-                    if i_vx != -1:
-                        vx = float(tokens[i_vx])
-                    if i_vy != -1:
-                        vy = float(tokens[i_vy])
-                    if i_vz != -1:
-                        vz = float(tokens[i_vz])
-
-                    frame_velocities[atomid] = [vx, vy, vz]
-
-                    # NOTE:
-                    # There can be multiple "vects" associated with each atom
-                    # (for example, dipole moments, ellipsoid directions, etc..)
-
-                    if atomid not in frame_vects:
-                        frame_vects[atomid] = [
-                            None for I in range(0, len(ii_vects))]
-
-                    for I in range(0, len(ii_vects)):
-                        i_vx = ii_vects[I][0]
-                        i_vy = ii_vects[I][1]
-                        i_vz = ii_vects[I][2]
-                        vx_str = tokens[i_vx]
-                        vy_str = tokens[i_vy]
-                        vz_str = tokens[i_vz]
-
-                        # Now the annoying part:
-                        # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)?
-                        # The columns could be listed in a different order
-                        # in the data file and in the dump file.
-                        # Figure out which vector it is in the data file (stored
-                        # in the integer "I_data") so that column names match.
-                        name_vx = dump_column_names[i_vx]
-                        name_vy = dump_column_names[i_vy]
-                        name_vz = dump_column_names[i_vz]
-                        i_vx_data = 0
-                        I_data = -1
-                        # This code is ugly and inneficient.
-                        # I never want to touch this code again. (Hope it
-                        # works)
-                        while i_vx_data < len(data_settings.column_names):
-                            if name_vx == data_settings.column_names[i_vx_data]:
-                                I_data = 0
-                                while I_data < len(data_settings.ii_vects):
-                                    if ii_vects[I] == data_settings.ii_vects[I_data]:
-                                        break
-                                    I_data += 1
-
-                            if (0 < I_data) and (I_data < len(data_settings.ii_vects)):
-                                break
-
-                            i_vx_data += 1
-
-                        if (0 <= I_data) and (I_data < len(data_settings.ii_vects)):
-                            frame_vects[atomid][I_data] = (
-                                vx_str, vy_str, vz_str)
-                        else:
-                            raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"' + name_vx + '\"\n'
-                                             '       However there are no columns with this name in your data file\n'
-                                             '       (or the column was not in the expected place).\n'
-                                             '       Hence, the atom styles in the dump and data files do not match.')
-
-            if finished_reading_frame:
-
-                if misc_settings.scale != None:
-                    for atomid in frame_coords:
-                        for d in range(0, 3):
-                            crd = float(frame_coords[atomid][d])
-                            frame_coords[atomid][d] = str(
-                                crd * misc_settings.scale)
-
-                if len(frame_coords) != frame_natoms:
-                    err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \
-                        + '           \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n'
-                    raise InputError(err_msg)
-
-                if misc_settings.center_frame:
-                    cm = [0.0, 0.0, 0.0]
-                    for atomid in frame_coords:
-                        for d in range(0, 3):
-                            cm[d] += float(frame_coords[atomid][d])
-                    for d in range(0, 3):
-                        cm[d] /= float(len(frame_coords))
-                    for atomid in frame_coords:
-                        for d in range(0, 3):
-                            frame_coords[atomid][d] = "%.7g" % (
-                                float(frame_coords[atomid][d]) - cm[d])
-                        frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-
-                    if misc_settings.output_format != 'data':
-                        frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-
-                # if (num_frames_in == -1):
-                #    if (misc_settings.timestep_str != ''):
-                #        if (float(frame_timestep_str) >=
-                #            float(misc_settings.timestep_str)):
-                #            num_frames_in = 1
-                #        if not misc_settings.multi:
-                #            read_last_frame = True
-                #    else:
-                #        num_frames_in = 1
-
-                # Should we write out the coordinates in this frame?
-                write_this_frame = False
-
-                if misc_settings.multi:
-
-                    write_this_frame = True
-                    if (misc_settings.tstart and
-                            (int(frame_timestep_str) < misc_settings.tstart)):
-                        write_this_frame = False
-                    if (misc_settings.tstop and
-                            (int(frame_timestep_str) > misc_settings.tstop)):
-                        write_this_frame = False
-                        read_last_frame = True
-
-                    if misc_settings.tstart:
-                        tstart = misc_settings.tstart
-                    else:
-                        tstart = 0
-
-                    if ((int(frame_timestep_str) - tstart)
-                            %
-                            misc_settings.skip_interval) != 0:
-                        write_this_frame = False
-
-                else:
-                    if misc_settings.last_frame:
-                        if read_last_frame:
-                            write_this_frame = True
-                    else:
-                        assert(misc_settings.timestep_str)
-                        if (int(frame_timestep_str) >=
-                                int(misc_settings.timestep_str)):
-                            write_this_frame = True
-                            read_last_frame = True
-
-                if write_this_frame:
-
-                    num_frames_out += 1
-
-                    sys.stderr.write('  (writing frame ' + str(num_frames_out) +
-                                     ' at timestep ' + frame_timestep_str + ')\n')
-
-                    # Print the frame
-                    # First check which format to output the data:
-                    if misc_settings.output_format == 'raw':
-                        # Print out the coordinates in simple 3-column text
-                        # format
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(
-                                    str(xyz[0]) + ' ' + str(xyz[1]) + ' ' + str(xyz[2]) + '\n')
-                            else:
-                                # Only convert to float and back if
-                                # misc_settings.scale != None
-                                sys.stdout.write(str(misc_settings.scale * float(xyz[0])) + ' ' +
-                                                 str(misc_settings.scale * float(xyz[1])) + ' ' +
-                                                 str(misc_settings.scale * float(xyz[2])) + '\n')
-                        sys.stdout.write('\n')
-
-                    elif misc_settings.output_format == 'xyz':
-                            # Print out the coordinates in simple 3-column text
-                            # format
-                        sys.stdout.write(str(len(frame_coords)) + '\n')
-                        descr_str = 'LAMMPS data from timestep ' + frame_timestep_str
-                        sys.stdout.write(descr_str + '\n')
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(str(atomid) + ' ' +
-                                                 str(xyz[0]) + ' ' +
-                                                 str(xyz[1]) + ' ' +
-                                                 str(xyz[2]) + '\n')
-                            else:
-                                # Only convert to float and back if
-                                # misc_settings.scale != None
-                                sys.stdout.write(str(atomid) + ' ' +
-                                                 str(misc_settings.scale * float(xyz[0])) + ' ' +
-                                                 str(misc_settings.scale * float(xyz[1])) + ' ' +
-                                                 str(misc_settings.scale * float(xyz[2])) + '\n')
-
-                    else:
-                        # Parse the DATA file specified by the user
-                        # and replace appropriate lines or fields with
-                        # the corresponding text from the DUMP file.
-                        descr_str = 'LAMMPS data from timestep ' + frame_timestep_str
-                        if misc_settings.multi and (misc_settings.output_format == 'data'):
-                            out_file_name = data_settings.file_name + '.'\
-                                + str(num_frames_out)
-                            sys.stderr.write(
-                                '  (creating file \"' + out_file_name + '\")\n')
-                            out_file = open(out_file_name, 'w')
-                        else:
-                            out_file = sys.stdout
-
-                        WriteFrameToData(out_file,
-                                         descr_str,
-                                         misc_settings,
-                                         data_settings,
-                                         dump_column_names,
-                                         frame_natoms,
-                                         frame_coords,
-                                         frame_coords_ixiyiz,
-                                         frame_vects,
-                                         frame_velocities,
-                                         frame_atomtypes,
-                                         frame_molids,
-                                         frame_xlo_str, frame_xhi_str,
-                                         frame_ylo_str, frame_yhi_str,
-                                         frame_zlo_str, frame_zhi_str,
-                                         frame_xy_str, frame_xz_str, frame_yz_str)
-
-                        # if misc_settings.multi:
-                        #    out_file.close()
-
-                # if num_frames_in >= 0:
-                #    num_frames_in += 1
-
-                if read_last_frame:
-                    exit(0)
-
-        for warning_str in warning_strings:
-            sys.stderr.write(warning_str + '\n')
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py
deleted file mode 100755
index 20353a86ef..0000000000
--- a/tools/moltemplate/moltemplate/ettree.py
+++ /dev/null
@@ -1,580 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-ettree.py
-
-ettree.py is an extension of the generic ttree.py program.
-This version can understand and manipulate ttree-style templates which 
-are specialized for storing molecule-specific data for use in ESPresSo/TCL.
-
-The main difference between ettree.py and ttree.py is:
-Unlike ttree.py, ettree.py understands rigid-body movement commands like 
-"rot()" and "move()" which allows it to reorient and move each copy
-of a molecule to a new location.  (ttree.py just ignores these commands.
-Consequently ESPresSo/TCL input file (fragments) created with ttree.py have
-invalid (overlapping) atomic coordinates and must be modified or aguemted 
-later (by loading atomic coordinates from a PDB file or an XYZ file).
-ettree.py understands and can manipulate atomic coordinates.
-
-Additional ESPresSo/TCL-specific features may be added in the future.
-
-"""
-
-import sys
-
-# Problem:
-# One of the python files I need is in a different git repository
-# which is linked to the parent directory using "git subtree".
-# The result of this is that he python code I need to access is in
-# a directory which is outside the current one (in "../moltemplate/src")
-# For now, I'm willing to resort to using a hack to import this file.
-
-import os, inspect
-# use this if you want to include modules from a subfolder
-# http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path
-cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"..","moltemplate","src")))
-if cmd_subfolder not in sys.path:
-    sys.path.insert(0, cmd_subfolder)
-
-
-try:
-    from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
-        StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \
-        PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \
-        WriteVarBindingsFile, StaticObj, InstanceObj, \
-        BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render
-    from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \
-        TemplateLexer
-    from .ettree_styles import espt_delim_atom_fields, \
-        LinesWSlashes, SplitMultiDelims, SplitAtomLine, \
-        iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID
-    from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
-        LinTransform
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree import *
-    from ttree_lex import *
-    from ettree_styles import *
-    from ttree_matrix_stack import *
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data.
-
-
-
-class EttreeSettings(BasicUISettings):
-    """ Currently EttreeSettings is identical to BasicUISettings.
-    Later on, if I find I need to add custom settings specific to ESPresSoTCL,
-    I will add them here.
-    (See "class LttreeSettings" in "lttree.py" for comparison.)
-
-    """
-
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command'):
-
-        BasicUISettings.__init__(self, 
-                                 user_bindings_x, 
-                                 user_bindings, 
-                                 order_method)
-
-
-
-def EttreeParseArgs(argv, settings):
-    """
-    This function currently does nothing except invoke BasicUIParseArgs()
-    (and throw an error message if the user forgot to specify an file name).
-      Later on, if I think of some command-line arguments specific 
-      to ESPresSo(tcl), then I will deal with them here.
-    (See the "LttreeParseArgs()" function in "lttree.py" for comparison.)
-
-    """
-
-    BasicUIParseArgs(argv, settings)
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the ettree.py program
-    # and are not understood by ttree.py:
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i][0] == '-') and (__name__ == "__main__")):
-            #elif (__name__ == "__main__"):
-            raise InputError('Error('+__file__+'):\n'
-                             'Unrecogized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-
-    if __name__ == "__main__":
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                # Parse text from the file named argv[1]
-                settings.lex.infile = argv[1]  
-                settings.lex.instream = open(argv[1], 'r')
-            except IOError: 
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"'+argv[1]+'\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error('+__file__+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-
-
-
-def TransformAtomText(text, matrix):
-    """ Apply transformations to the coordinates and other vector degrees 
-    of freedom stored in the atom declaration section.
-    This is the \"text\" argument.
-    The \"matrix\" stores the aggregate sum of combined transformations
-    to be applied.
-
-    """
-
-    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
-
-    # lines = text.split('\n') <-- this does not work because a backslash at
-    #                              the end of a line can merge multiple lines
-
-    lines = [line for line in LinesWSlashes(text)]  # <-- handles backslashes
-    for i in range(0, len(lines)):
-        line = lines[i]
-        tokens = SplitAtomLine(line)
-        if len(tokens) > 0:
-            x0 = [0.0, 0.0, 0.0]
-            x  = [0.0, 0.0, 0.0]
-            for icrd in iEsptAtomCoords(tokens):
-                coords_str = tokens[icrd].split()
-                for d in range(0,3):
-                    x0[d] = float(coords_str[d])
-                AffineTransform(x, matrix, x0)  # x = matrix * x0 + b
-                for d in range(0,3):            # ("b" is part of "matrix")
-                    coords_str[d] = str(x[d])
-                tokens[icrd] = ' '.join(coords_str)
-
-            for ivect in iEsptAtomVects(tokens):
-                coords_str = tokens[ivect].split()
-                for d in range(0,3):
-                    x0[d] = float(coords_str[d])
-                LinearTransform(x, matrix, x0)  # x = matrix * x0
-                for d in range(0,3):
-                    coords_str[d] = str(x[d])
-                tokens[ivect] = ' '.join(coords_str)
-        line = ' '.join(tokens)
-        lines[i] = line
-    return '\n'.join(lines)+'\n'
-
-
-# NOT IMPLEMENTED YET:
-def CalcCM(text_Atoms, 
-           text_Masses=None, 
-           settings=None):
-    # FILL IN THE CONTENTS OF THIS FUNCTION LATER
-    xcm = [0.0, 0.0, 0.0]
-    return xcm
-
-
-
-def _ExecCommands(command_list,
-                  index,
-                  global_files_content,
-                  settings,
-                  matrix_stack,
-                  current_scope_id=None,
-                  substitute_vars=True):
-    """ 
-    _ExecCommands():
-    The argument "commands" is a nested list of lists of 
-    "Command" data structures (defined in ttree.py).
-
-    Carry out the write() and write_once() commands (which 
-    write out the contents of the templates contain inside them).
-    Instead of writing the files, save their contents in a string.
-
-    The argument "global_files_content" should be of type defaultdict(list)
-    It is an associative array whose key is a string (a filename)
-    and whose value is a lists of strings (of rendered templates).
-
-    """
-    files_content = defaultdict(list)
-    postprocessing_commands = []
-
-    while index < len(command_list):
-        command = command_list[index]
-        index += 1
-
-        # For debugging only
-        # sys.stderr.write(str(command)+'\n')
-
-        if isinstance(command, PopCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            if isinstance(command, PopRightCommand):
-                matrix_stack.PopRight(which_stack = command.context_node)
-            elif isinstance(command, PopLeftCommand):
-                matrix_stack.PopLeft(which_stack = command.context_node)
-            else:
-                assert(False)
-
-        elif isinstance(command, PushCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            # Some commands are post-processing commands, and must be
-            # carried out AFTER all the text has been rendered.  For example
-            # the "movecm(0,0,0)" waits until all of the coordinates have
-            # been rendered, calculates the center-of-mass, and then applies
-            # a translation moving the center of mass to the origin (0,0,0).
-            # We need to figure out which of these commands need to be 
-            # postponed, and which commands can be carried out now.
-            # ("now"=pushing transformation matrices onto the matrix stack).
-            # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY
-            transform_list = command.contents.split('.')
-            transform_blocks = []
-            i_post_process = -1
-            #  Example:  Suppose:
-            #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)'
-            #  then
-            #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)']
-            # Note: the first command 'rot(30,0,0,1)' is carried out now. 
-            # The remaining commands are carried out during post-processing,
-            # (when processing the "ScopeEnd" command.
-            # 
-            # We break up the commands into "blocks" separated by center-
-            # of-mass transformations ('movecm', 'rotcm', or 'scalecm')
-            # 
-            # transform_blocks = ['.rot(30,0,0,1)',
-            #                     '.movecm(0,0,0).rot(45,1,0,0)',
-            #                     '.scalecm(2.0).move(-2,1,0)']
-
-            i = 0
-            while i < len(transform_list):
-                transform_block = ''
-                while i < len(transform_list):
-                    transform = transform_list[i]
-                    i += 1
-                    if transform != '':
-                        transform_block += '.' + transform
-                        transform = transform.split('(')[0]
-                        if ((transform == 'movecm') or
-                            (transform == 'rotcm') or
-                            (transform == 'scalecm')):
-
-                            #break
-
-                            raise InputError("Error: center-of-mass transformations are not yet implemented\n"
-                                             "       Avoid using \""+transform+"()\" transformations.\n")
-
-                transform_blocks.append(transform_block)
-
-            if len(postprocessing_commands) == 0:
-                # The first block (before movecm, rotcm, or scalecm)
-                # can be executed now by modifying the matrix stack.
-                if isinstance(command, PushRightCommand):
-                    matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'),
-                                                   command.srcloc,
-                                                   which_stack=command.context_node)
-                elif isinstance(command, PushLeftCommand):
-                    matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'),
-                                                  command.srcloc,
-                                                  which_stack=command.context_node)
-                # Everything else must be saved for later.
-                postprocessing_blocks = transform_blocks[1:]
-            else:
-                # If we already encountered a "movecm" "rotcm" or "scalecm"
-                # then all of the command blocks must be handled during
-                # postprocessing.
-                postprocessing_blocks = transform_blocks
-
-            for transform_block in postprocessing_blocks:
-                assert(isinstance(block, basestring))
-                if isinstance(command, PushRightCommand):
-                    postprocessing_commands.append(PushRightCommand(transform_block,
-                                                                    command.srcloc,
-                                                                    command.context_node))
-                elif isinstance(command, PushLeftCommand):
-                    postprocessing_commands.append(PushLeftCommand(transform_block,
-                                                                   command.srcloc,
-                                                                   command.context_node))
-
-
-        elif isinstance(command, WriteFileCommand):
-
-            # --- Throw away lines containin references to deleted variables:---
-
-            # First: To edit the content of a template, 
-            #        you need to make a deep local copy of it
-            tmpl_list = []
-            for entry in command.tmpl_list:
-                if isinstance(entry, TextBlock):
-                    tmpl_list.append(TextBlock(entry.text, 
-                                               entry.srcloc)) #, entry.srcloc_end))
-                else:
-                    tmpl_list.append(entry)
-
-
-            # --- Now throw away lines with deleted variables ---
-
-            DeleteLinesWithBadVars(tmpl_list)
-
-            # --- Now render the text ---
-            text = Render(tmpl_list, 
-                          substitute_vars)
-
-            # ---- Coordinates of the atoms, must be rotated 
-            # and translated after rendering.
-            # In addition, other vectors (dipoles, ellipsoid orientations)
-            # must be processed.
-            # This requires us to re-parse the contents of this text
-            # (after it has been rendered), and apply these transformations
-            # before passing them on to the caller.
-            if command.filename == data_atoms:
-                text = TransformAtomText(text, matrix_stack.M)
-
-            files_content[command.filename].append(text)
-
-
-        elif isinstance(command, ScopeBegin):
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and 
-                    (len(command.node.children) > 0)):
-                    matrix_stack.PushStack(command.node)
-
-            # "command_list" is a long list of commands.
-            # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose
-            # the commands which are issued for a single class or 
-            # class instance.  _ExecCommands() carries out the commands for 
-            # a single class/instance.  If we reach a ScopeBegin(), 
-            # then recursively process the commands belonging to the child.
-            index = _ExecCommands(command_list,
-                                  index,
-                                  files_content, 
-                                  settings,
-                                  matrix_stack, 
-                                  command.node,
-                                  substitute_vars)
-
-        elif isinstance(command, ScopeEnd):
-            if 'Data Atoms' in files_content:
-                for ppcommand in postprocessing_commands:
-                    if 'Data Masses' in files_content:
-                        pass
-                        #xcm = CalcCM(files_content['Data Atoms'],
-                        #             files_content['Data Masses'],
-                        #             settings)
-                    else:
-                        pass
-                        #xcm = CalcCM(files_content['Data Atoms'])
-
-                    if isinstance(ppcommand, PushRightCommand):
-                        matrix_stack.PushCommandsRight(ppcommand.contents,
-                                                       ppcommand.srcloc,
-                                                       xcm,
-                                                       which_stack=command.context_node)
-                    elif isinstance(ppcommand, PushLeftCommand):
-                        matrix_stack.PushCommandsLeft(ppcommand.contents,
-                                                      ppcommand.srcloc,
-                                                      xcm,
-                                                      which_stack=command.context_node)
-                    files_content['Data Atoms'] = \
-                        TransformAtomText(Files_content['Data Atoms'],
-                                          matrix_stack.M)
-
-                for ppcommand in postprocessing_commands:
-                    matrix_stack.Pop(which_stack = command.context_node)
-                    #(same as PopRight())
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and 
-                    (len(command.node.children) > 0)):
-                    matrix_stack.PopStack()
-
-            # "ScopeEnd"  means we're done with this class/instance.
-            break
-
-        else:
-            assert(False)
-            # no other command types allowed at this point
-
-
-    # After processing the commands in this list,
-    # merge the templates with the callers template list
-    for file_name, tmpl_list in files_content.items():
-        global_files_content[file_name] += \
-            files_content[file_name]
-        
-    return index
-
-
-
-def ExecCommands(commands, 
-                 files_content, 
-                 settings, 
-                 substitute_vars=True):
-
-    matrix_stack = MultiAffineStack()
-
-    index = _ExecCommands(commands,
-                          0,
-                          files_content, 
-                          settings,
-                          matrix_stack, 
-                          None,
-                          substitute_vars)
-    assert(index == len(commands))
-
-
-
-
-def WriteFiles(files_content, suffix='', write_to_stdout=True):
-    for file_name, str_list in files_content.items():
-        if file_name != None:
-            out_file = None
-            if file_name == '':
-                if write_to_stdout:
-                    out_file = sys.stdout
-            else:
-                out_file = open(file_name+suffix, 'a')
-            if out_file != None:
-                out_file.write(''.join(str_list))
-                if file_name != '':
-                    out_file.close()
-
-
-
-def main():
-    """
-    This is is a "main module" wrapper for invoking ettree.py
-    as a stand alone program.  This program:
-
-    1)reads a ttree file, 
-    2)constructs a tree of class definitions (g_objectdefs)
-    3)constructs a tree of instantiated class objects (g_objects),
-    4)automatically assigns values to the variables,
-    5)and carries out the "write" commands to write the templates a file(s).
-
-    """
-    g_program_name = 'ettree.py'
-    g_date_str     = '2018-6-26'
-    g_version_str  = '0.37.0'
-
-    SimpleCounter.default_n0 = 0   # counters in Espresso begin at 0, not 1
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    sys.stderr.write('\n(python version '+str(sys.version)+')\n')
-    if sys.version < '2.6':
-        raise InputError('Error: Alas, you must upgrade to a newever version of python.')
-
-    try:
-
-        #settings = BasicUISettings()
-        #BasicUIParseArgs(sys.argv, settings)
-        settings = EttreeSettings()
-        EttreeParseArgs(sys.argv, settings)
-
-        # Data structures to store the class definitionss and instances
-        g_objectdefs = StaticObj('', None) # The root of the static tree
-                                           # has name '' (equivalent to '/')
-        g_objects    = InstanceObj('', None) # The root of the instance tree
-                                             # has name '' (equivalent to '/')
-
-        # A list of commands to carry out
-        g_static_commands = []
-        g_instance_commands = []
-
-
-        BasicUI(settings,
-                g_objectdefs, 
-                g_objects,
-                g_static_commands,
-                g_instance_commands)
-
-        # Now, carry out the commands
-        # This involves rendering the templates and post-processing them.
-
-        sys.stderr.write(' done\nbuilding templates...')
-
-        files_content = defaultdict(list)
-
-        ExecCommands(g_static_commands, 
-                     files_content, 
-                     settings, 
-                     False)
-        ExecCommands(g_instance_commands, 
-                     files_content,
-                     settings, 
-                     False)
-
-        # Erase the files that will be written to:
-        sys.stderr.write(' done\nwriting templates...')
-        EraseTemplateFiles(g_static_commands)
-        EraseTemplateFiles(g_instance_commands)
-
-        # Write the files as templates 
-        # (with the original variable names present)
-        WriteFiles(files_content, suffix=".template", write_to_stdout=False)
-
-        # Write the files with the variables substituted by values
-        sys.stderr.write(' done\nbuilding and rendering templates...')
-        files_content = defaultdict(list)
-        ExecCommands(g_static_commands, files_content, settings, True)
-        ExecCommands(g_instance_commands, files_content, settings, True)
-        sys.stderr.write(' done\nwriting rendered templates...\n')
-        WriteFiles(files_content)
-
-        # Now write the variable bindings/assignments table.
-        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
-        open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
-        WriteVarBindingsFile(g_objectdefs)
-        WriteVarBindingsFile(g_objects)
-        sys.stderr.write(' done\n')
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n\n'+str(err)+'\n')
-        sys.exit(-1)
-
-
-
-if __name__ == "__main__":
-    main()
diff --git a/tools/moltemplate/moltemplate/ettree_styles.py b/tools/moltemplate/moltemplate/ettree_styles.py
deleted file mode 100644
index e5a842b5e1..0000000000
--- a/tools/moltemplate/moltemplate/ettree_styles.py
+++ /dev/null
@@ -1,115 +0,0 @@
-
-
-espt_delim_atom_fields = set(["pos", "type", "v", "f", 
-                              "bond", 
-                              "temp", "gamma", 
-                              "q", 
-                              "quat", "omega", "torque", 
-                              "rinertia", "fix", "unfix", "ext_force",
-                              "exclude", "delete", 
-                              "mass",
-                              "dipm", "dip", "virtual",
-                              "vs_relative", "distance", "vs_auto_relate_to"])
-
-
-
-def LinesWSlashes(text):
-    """ 
-    Iterate over the lines contained in a string of text.
-    Merge lines ending in backslashes.
-
-    """
-
-    current_line = ''
-    for line in text.split('\n'):
-        current_line += line
-        if (len(line) > 0) and (line[-1] != '\\'):
-            yield current_line
-            current_line = ''
-    if len(current_line) > 0:
-        yield current_line
-
-
-
-
-def SplitMultiDelims(line, delimiters):
-    """
-    Split a string into tokens using one or more (multi-character) delimiters.
-    (Bug: The current version of this function does not preserve white space,
-          but this should not matter.)
-
-    """
-
-    token = ''
-    for sub_token in line.strip().split():
-        if sub_token in delimiters:
-            yield token
-            yield sub_token
-            token = ''
-        elif len(token) > 0:
-            token += ' ' + sub_token
-        else:
-            token += sub_token
-    if len(token) > 0:
-        yield token
-
-
-
-def SplitAtomLine(line):
-    l = []
-    for token in SplitMultiDelims(line, espt_delim_atom_fields):
-        l.append(token)
-    return l
-
-    # In this type of TCL command, all of the delimiters 
-    #    (like 'pos', 'type', 'q', ...) 
-    # are supposed to be followed by an argument.  If the last 
-    # token on this line IS a delimiter, then this is a syntax error.
-
-    if token in espt_delim_atom_fields:
-        raise InputError("Error: Incomplete line:\n"
-                         "\""+line+"\"\n")
-
-
-
-def iEsptAtomCoords(tokens):
-    #tokens = SplitMultiDelims(line)
-    i = 0
-    while i < len(tokens):
-        if tokens[i] in set(['pos', 'fix', 'unfix']):
-            assert(i+1 < len(tokens))
-            yield i+1
-            i += 1
-        i += 1
-
-
-
-
-def iEsptAtomVects(tokens):
-    #tokens = SplitMultiDelims(line)
-    i = 0
-    while i < len(tokens):
-        if tokens[i] in set(['dip', 'rinertia', 'v', 'f', 'omega', 'torque']):
-            assert(i+1 < len(tokens))
-            yield i+1
-            i += 1
-        i += 1
-
-
-def iEsptAtomType(tokens):
-    #tokens = SplitMultiDelims(line)
-    i = 0
-    while i < len(tokens):
-        if tokens[i] == 'type':
-            assert(i+1 < len(tokens))
-            yield i+1
-            i += 1
-        i += 1
-
-def iEsptAtomID(tokens):
-    if len(tokens) > 1:
-        return 1
-    else:
-        raise InputError("Error: Incomplete line:\n"
-                         "\""+line+"\"\n")
-
diff --git a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py b/tools/moltemplate/moltemplate/extract_espresso_atom_types.py
deleted file mode 100755
index 8d95928cec..0000000000
--- a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py
+++ /dev/null
@@ -1,30 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-def main():
-    for line_orig in sys.stdin:
-        line = line_orig.rstrip('\n')
-        comment = ''
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-            comment = ' '+line_orig[ic:].rstrip('\n')
-
-        tokens = line.strip().split()
-        if len(tokens) > 2:
-            atomid = -1
-            atomtype = -1
-            pos_found = False
-            for i in range(0,len(tokens)):
-                if (tokens[i] == 'part') and (i+1 < len(tokens)):
-                    atomid = tokens[i+1]
-                elif (tokens[i] == 'type') and (i+1 < len(tokens)):
-                    atomtype = tokens[i+1]
-                elif (tokens[i] == 'pos') and (i+2 < len(tokens)):
-                    pos_found = True
-            if (atomid != -1) and (atomtype != -1) and pos_found:
-                sys.stdout.write(atomid+' '+atomtype+'\n')
-
-if __name__ == "__main__":
-    main()
diff --git a/tools/moltemplate/moltemplate/extract_lammps_data.py b/tools/moltemplate/moltemplate/extract_lammps_data.py
deleted file mode 100755
index 23f5f172cf..0000000000
--- a/tools/moltemplate/moltemplate/extract_lammps_data.py
+++ /dev/null
@@ -1,138 +0,0 @@
-#!/usr/bin/env python
-"""
-extract_lammps_data.py is a simple script which extracts sections of text from
-a LAMMPS data file.
-
-Typical usage: 
-
-extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT
-
-This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT.
-
-More general usage:
-
-extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT
-
-For more details, see "doc/utils/docs_extract_lammps_data.txt"
-"""
-
-import sys
-
-lammps_data_sections = set(['Atoms',
-                            'Masses',
-                            'Bonds',
-                            'Bond Coeffs',
-                            'Angles',
-                            'Angle Coeffs',
-                            'Dihedrals',
-                            'Dihedral Coeffs',
-                            'Impropers',
-                            'Improper Coeffs',
-                            'BondBond Coeffs',          # class2 angles
-                            'BondAngle Coeffs',         # class2 angles
-                            'MiddleBondTorsion Coeffs',  # class2 dihedrals
-                            'EndBondTorsion Coeffs',    # class2 dihedrals
-                            'AngleTorsion Coeffs',      # class2 dihedrals
-                            'AngleAngleTorsion Coeffs',  # class2 dihedrals
-                            'BondBond13 Coeffs',        # class2 dihedrals
-                            'AngleAngle Coeffs',        # class2 impropers
-                            'Angles By Type',   # new. not standard LAMMPS
-                            'Dihedrals By Type',  # new. not standard LAMMPS
-                            'Angles By Type'])   # new. not standard LAMMPS
-
-
-def DeleteComments(string,
-                   escape='\\',
-                   comment_char='#'):
-    escaped_state = False
-    for i in range(0, len(string)):
-        if string[i] in escape:
-            if escaped_state:
-                escaped_state = False
-            else:
-                escaped_state = True
-        elif string[i] == comment_char:
-            if not escaped_state:
-                return string[0:i]
-    return string
-
-
-def ExtractDataSection(f,
-                       section_name,
-                       comment_char='#',
-                       include_section_name=False,
-                       return_line_nums=False):
-
-    inside_section = False
-    if section_name in ('header', 'Header'):  # "Header" section includes beginning
-        inside_section = True
-
-    nonblank_encountered = False
-    nonheader_encountered = False
-
-    i = 0
-    for line_orig in f:
-        return_this_line = False
-        line = DeleteComments(line_orig).strip()
-        if line in lammps_data_sections:
-            nonheader_encountered = True
-        if section_name in ('header', 'Header'):
-            # The "header" section includes all lines at the beginning of the
-            # before any other section is encountered.
-            if nonheader_encountered:
-                return_this_line = False
-            else:
-                return_this_line = True
-        elif line == section_name:
-            inside_section = True
-            nonblank_encountered = False
-            if include_section_name:
-                return_this_line = True
-        # A block of blank lines (which dont immediately follow
-        # the section_name) signal the end of a section:
-        elif len(line) == 0:
-            if inside_section and include_section_name:
-                return_this_line = True
-            if nonblank_encountered:
-                inside_section = False
-        elif line[0] != comment_char:
-            if inside_section:
-                nonblank_encountered = True
-                return_this_line = True
-
-        if return_this_line:
-            if return_line_nums:
-                yield i
-            else:
-                yield line_orig
-
-        i += 1
-
-
-def main():
-    lines = sys.stdin.readlines()
-    exclude_sections = False
-    if sys.argv[1] == '-n':
-        exclude_sections = True
-        del sys.argv[1]
-
-    if not exclude_sections:
-        for section_name in sys.argv[1:]:
-            for line in ExtractDataSection(lines, section_name):
-                sys.stdout.write(line)
-    else:
-        line_nums_exclude = set([])
-        for section_name in sys.argv[1:]:
-            for line_num in ExtractDataSection(lines,
-                                               section_name,
-                                               include_section_name=True,
-                                               return_line_nums=True):
-                line_nums_exclude.add(line_num)
-        for i in range(0, len(lines)):
-            if i not in line_nums_exclude:
-                sys.stdout.write(lines[i])
-
-    return
-
-if __name__ == "__main__":
-    main()
diff --git a/tools/moltemplate/moltemplate/force_fields/README.txt b/tools/moltemplate/moltemplate/force_fields/README.txt
deleted file mode 100644
index d0650a0f72..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/README.txt
+++ /dev/null
@@ -1,13 +0,0 @@
-
-If moltemplate is unable to locate an .LT file that the user has requested
-(ie. using the "import" command) in the current local directory,
-moltemplate will search for that file here.
-
-This directory contains moltemplate files (.LT files) containing common
-force fields (including parameters and rules for creating bonded interactions),
-as well as definitions of molecules which are frequently used (for example
-SPCE water).
-
-The scripts used to convert these force fields are located here as well, along
-with the original files containing the force field parameters (when available).
-
diff --git a/tools/moltemplate/moltemplate/force_fields/__init__.py b/tools/moltemplate/moltemplate/force_fields/__init__.py
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt
deleted file mode 100644
index 5469790965..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt
+++ /dev/null
@@ -1,284 +0,0 @@
-#   Force-field example:
-#
-# This is an example of a general force-field file in moltemplate
-# format.  I hope that end-users can read this file and modify
-# it to build their own custom force-field files.
-# This is an abbreviated version of the full "oplsaa.lt" file
-# (...which I hope is easier to read.  It contains only the atom
-# types and relevant parameters needed for simple alkanes and alkenes)
-#
-# USAGE: You can create molecules using this force-field this way:
-#
-# MyMolecule inherits OPLSAA {
-#  # atom-id  mol-id atom-type charge    X        Y        Z
-#  write('Data Atoms') {
-#    $atom:C1  $mol @atom:CTH2   0.00  -0.6695    0.000000  0.000000
-#    $atom:H11 $mol @atom:HCen 0.00  -1.234217 -0.854458  0.000000
-#         :              :     :      :         :         :
-#   }
-# }
-#
-# (Do not use this file.  Use the full "oplsaa.lt" instead.)
-
-
-
-OPLSAA {
-
-
-  # Below we will use lammps "set" command to assign atom charges
-  # by atom type.  http://lammps.sandia.gov/doc/set.html
-
-  write_once("In Charges") {
-    set type @atom:CT3        charge -0.18      # "Alkane CH3-"
-    set type @atom:CT2        charge -0.12      # "Alkane -CH2-"
-    set type @atom:CTH        charge -0.06      # "Alkane >CH-"
-    set type @atom:CT         charge  0.0       # "Alkane >C<"
-    set type @atom:HCal       charge  0.06      # "Alkane H-C"
-    set type @atom:CH2en      charge -0.23      # "Alkene H2-C="
-    set type @atom:HCen       charge  0.115     # "Alkene H-C="
-  } #(end of atom partial charges)
-
-  # NOTE: In addition to setting atom charge by atom type, you can add
-  #    write_once("Data Charge By Bond") {
-  #      @atom:A @atom:B 0.05 -0.05
-  #    }
-  # sections to your force-field file.  This defines rules to assign 
-  # incremental charges to pairs of atoms depending on who they are bonded to.
-  # (These are also called "bond_increments".)
-
-
-  write_once("Data Masses") {
-    @atom:CT3     12.011
-    @atom:CT2     12.011
-    @atom:CTH     12.011
-    @atom:CT      12.011
-    @atom:HCal     1.008
-    @atom:CH2en    12.011
-    @atom:HCen     1.008
-  } #(end of atom masses)
-
-
-
-  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
-  #  Each type of atom has a separate ID used for looking up bond parameters
-  #  and a separate ID for looking up 3-body angle interaction parameters
-  #  and a separate ID for looking up 4-body dihedral interaction parameters
-  #  and a separate ID for looking up 4-body improper interaction parameters
-  #  The complete @atom type name includes ALL of these ID numbers.  There's
-  #  no need to force the end-user to type the complete name of each atom.
-  #  The "replace" command used below informs moltemplate that the short
-  #  @atom names we have been using above are equivalent to the complete
-  #  @atom names used below:
-
-  replace{ @atom:CT3 @atom:CT3_b13_a13_d13_i13 }
-  replace{ @atom:CT2 @atom:CT2_b13_a13_d13_i13 }
-  replace{ @atom:CTH @atom:CTH_b13_a13_d13_i13 }
-  replace{ @atom:CT  @atom:CT_b13_a13_d13_i13 }
-  replace{ @atom:HCal @atom:HCal_b46_a46_d46_i46 }
-  replace{ @atom:CH2en @atom:CH2en_b47_a47_d47_i47 }
-  replace{ @atom:HCen  @atom:HCen_b46_a46_d46_i46 }
-
-
-  # ------------------ Non-Bonded Interactions: -------------------------
-  # http://lammps.sandia.gov/doc/pair_lj.html
-  # Syntax:
-  # pair_coeff    AtomType1    AtomType2   pair_style_name  parameters...
-
-  write_once("In Settings") {
-    pair_coeff @atom:CT3_b13_a13_d13_i13  @atom:CT3_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
-    pair_coeff @atom:CT2_b13_a13_d13_i13  @atom:CT2_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
-    pair_coeff @atom:CTH_b13_a13_d13_i13  @atom:CTH_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
-    pair_coeff @atom:CT_b13_a13_d13_i13   @atom:CT_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
-    pair_coeff @atom:HCal_b46_a46_d46_i46 @atom:HCal_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
-    pair_coeff @atom:CH2en_b47_a47_d47_i47 @atom:CH2en_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
-    pair_coeff @atom:HCen_b46_a46_d46_i46  @atom:HCen_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42
-  } #(end of pair_coeffs)
-
-
-
-  # ------- Bonded Interactions: -------
-  # http://lammps.sandia.gov/doc/bond_harmonic.html
-  # Syntax:  
-  # bond_coeff BondTypeName BondStyle  parameters...
-
-  write_once("In Settings") {
-    bond_coeff @bond:13-13 harmonic 268.0 1.529
-    bond_coeff @bond:13-46 harmonic 340.0 1.09
-    bond_coeff @bond:13-47 harmonic 317.0 1.51
-    bond_coeff @bond:46-47 harmonic 340.0 1.08
-    bond_coeff @bond:47-47 harmonic 549.0 1.34
-  } #(end of bond_coeffs)
-
-  # Rules for assigning bond types by atom type:
-  # BondTypeName      AtomType1         AtomType2
-  #   (* = wildcard)
-
-  write_once("Data Bonds By Type") {
-    @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i*
-    @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i*
-    @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i*
-    @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i*
-    @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i*
-  } #(end of bonds by type)
-
-
-
-  # ------- Angle Interactions -------
-  # http://lammps.sandia.gov/doc/angle_harmonic.html
-  # Syntax:  
-  # angle_coeff AngleTypeName  AngleStyle  parameters...
-
-  write_once("In Settings") {
-    angle_coeff @angle:13-13-13 harmonic 58.35 112.7
-    angle_coeff @angle:13-13-46 harmonic 37.5 110.7
-    angle_coeff @angle:13-13-47 harmonic 63.0 111.1
-    angle_coeff @angle:13-47-13 harmonic 70.0 130.0
-    angle_coeff @angle:13-47-46 harmonic 35.0 117.0
-    angle_coeff @angle:13-47-47 harmonic 70.0 124.0
-    angle_coeff @angle:46-13-46 harmonic 33.0 107.8
-    angle_coeff @angle:46-13-47 harmonic 35.0 109.5
-    angle_coeff @angle:46-47-46 harmonic 35.0 117.0
-    angle_coeff @angle:46-47-47 harmonic 35.0 120.0
-    angle_coeff @angle:47-13-47 harmonic 63.0 112.4
-  } #(end of angle_coeffs)
-
-  # Rules for creating angle interactions according to atom type:
-  #   AngleTypeName     AtomType1            AtomType2            AtomType3
-  #   (* = wildcard)
-
-  write_once("Data Angles By Type") {
-    @angle:13-13-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i*
-    @angle:13-13-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i*
-    @angle:13-13-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i*
-    @angle:13-47-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i*
-    @angle:13-47-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i*
-    @angle:13-47-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i*
-    @angle:46-13-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i*
-    @angle:46-13-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i*
-    @angle:46-47-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i*
-    @angle:46-47-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i*
-    @angle:47-13-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i*
-  } #(end of angles by type)
-
-
-
-  # ----------- Dihedral Interactions  ------------
-  # http://lammps.sandia.gov/doc/dihedral_opls.html
-  # Syntax:  
-  # dihedral_coeff DihedralTypeName  DihedralStyle  parameters...
-
-  write_once("In Settings") {
-    # General rules:
-    dihedral_coeff @dihedral:X-47-47-X opls 0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:X-13-13-13 opls 1.711 -0.5 0.663 0.0
-    dihedral_coeff @dihedral:X-13-47-13 opls 1.711 -0.5 0.663 0.0
-    dihedral_coeff @dihedral:X-13-47-46 opls 0.0 0.0 0.468 0.0
-    dihedral_coeff @dihedral:X-13-47-47 opls 0.5 0.0 0.0 0.0
-
-    # Specific rules (which override the general rules):
-    dihedral_coeff @dihedral:13-13-13-13 opls 1.3 -0.05 0.2 0.0
-    dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0
-    dihedral_coeff @dihedral:13-13-47-13 opls 2.817 -0.169 0.543 0.0
-    dihedral_coeff @dihedral:13-13-47-47 opls 0.346 0.405 -0.904 0.0
-    dihedral_coeff @dihedral:13-47-47-13 opls 0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:13-47-47-46 opls 0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:46-13-13-46 opls 0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:46-13-13-47 opls 0.0 0.0 0.366 0.0
-    dihedral_coeff @dihedral:46-13-47-13 opls 0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:46-13-47-46 opls 0.0 0.0 0.318 0.0
-    dihedral_coeff @dihedral:46-13-47-47 opls 0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:46-47-47-46 opls 0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:47-13-47-13 opls 0.0 -8.0 0.0 0.0
-    dihedral_coeff @dihedral:47-13-47-46 opls 0.0 -8.0 0.0 0.0
-    dihedral_coeff @dihedral:47-46-47-13 opls 0.0 -8.0 0.0 0.0
-    dihedral_coeff @dihedral:47-46-47-46 opls 0.0 -8.0 0.0 0.0
-  } #(end of dihedral_coeffs)
-
-  # Rules for creating dihedral interactions according to atom type:
-  #   DihedralTypeName     AtomType1     AtomType2     AtomType3     AtomType4
-  #   (* = wildcard)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:X-47-47-X   @atom:*              @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*
-    @dihedral:X-13-13-13  @atom:*              @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
-    @dihedral:X-13-47-13  @atom:*              @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:X-13-47-46  @atom:*              @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-    @dihedral:X-13-47-47  @atom:*              @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
-    @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
-    @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i*
-    @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
-    @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-    @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
-    @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i*
-    @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-    @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
-    @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-    @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-    @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
-    @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
-  } #(end of dihedrals by type)
-
-
-
-
-  # ---------- Improper Interactions  ----------
-  # http://lammps.sandia.gov/doc/improper_harmonic.html
-
-  write_once("In Settings") {
-    improper_coeff @improper:X-X-47-X harmonic 15.0 180.0
-  }
-
-  #   ImproperTypeName   AtomType1    AtomType2       AtomType3       AtomType4
-  #   (* = wildcard)
-
-  write_once("Data Impropers By Type (opls_imp.py)") {
-    @improper:X-X-47-X   @atom:*      @atom:*   @atom:*_b*_a*_d*_i47   @atom:*
-  }
-
-  # NOTE: Sometimes the default improper-creation rules do not work for a 
-  #       particular force-field.  The "(opls_imp.py)" text above tells
-  #       moltemplate to look for a file named "opls_imp.py" (normally found in
-  #       "src/nbody_alternate_symmetry/") which tells moltemplate to change
-  #       the order in the list of atoms in an improper interaction, or the
-  #       criteria used to decide whether a new improper interaction should
-  #       be created.  The default rules are located in "src/nbody_Impropers.py"
-
-
-  # ------- Choosing LAMMPS Interaction Styles  -------
-  # LAMMPS supports many different kinds of bonded and non-bonded interactions
-  # which can be selected at run time.  Although we specified these above in the
-  # pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, and improper_coeff
-  # commands, we must also specify this in the "In Init" section:
-
-  write_once("In Init") {
-    units real
-    atom_style full
-    bond_style hybrid harmonic
-    angle_style hybrid harmonic
-    dihedral_style hybrid opls
-    improper_style hybrid harmonic
-    pair_style hybrid lj/cut/coul/long 10.0 10.0
-    pair_modify mix geometric
-    special_bonds lj/coul 0.0 0.0 0.5
-    kspace_style pppm 0.0001
-  } #end of init parameters
-
-  # Optional:
-  #       I use "hybrid" styles in case the user later wishes to
-  #       combine the molecules built using this force-field with other
-  #       molecules that use other styles.  (This is not necessarily
-  #       a good idea, but LAMMPS and moltemplate both allow it.)
-  #       For more information:
-  #       http://lammps.sandia.gov/doc/pair_hybrid.html
-  #       http://lammps.sandia.gov/doc/bond_hybrid.html
-  #       http://lammps.sandia.gov/doc/angle_hybrid.html
-  #       http://lammps.sandia.gov/doc/dihedral_hybrid.html
-  #       http://lammps.sandia.gov/doc/improper_hybrid.html
-
-
-}  # OPLSAA
-
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt
deleted file mode 100644
index b15ef139fd..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt
+++ /dev/null
@@ -1,137 +0,0 @@
-# This is a simple example showing how to build a long polymer
-# (in this case, an alkane chain).  I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Alkane50 inherits OPLSAA {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-  # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps.
-  # Rather than create them one-by-one, I decided to create them all
-  # using a single "new" command.  Later, I can modify this array.
-
-  # Create an array of 50 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0)
-
-  # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each
-  # successive monomer is rotated 180 degrees (with respect to the previous
-  # monomer), and then moved 1.2533223 Angstroms down the X axis.
-  # Alternately, if you are reading the coordinates from a file, you don't have
-  # to indicate the position & orientation of each monomer.  In that case, use:
-  # monomers = new CH2 [50]
-
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[49]
-
-  monomers[0] = new CH3
-  monomers[49] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  #monomers[0].move(0,0,0)   # <--(this monomer is already in the correct place)
-  monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0)    #61.4127927=49*1.2533223
-
-
-  ## NOTE: Alternately, you can define the polymer without deleting the ends:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0)
-  ##  Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room:
-  # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0)  # move many monomers
-  ##  Now add the final monomer at the end:
-  # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0)
-  #
-  ## NOTE: Alternately, you can read the coordinates from a file.
-  ##       In that case, you can use simpler commands:
-  # monomers[0] = new CH3
-  # monomers[1-48] = new CH2[48]
-  # monomers[49] = new CH3
-
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-  # (Angles, dihedrals, impropers will be automatically added later.)
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-    $bond:b16  $atom:monomers[15]/C $atom:monomers[16]/C
-    $bond:b17  $atom:monomers[16]/C $atom:monomers[17]/C
-    $bond:b18  $atom:monomers[17]/C $atom:monomers[18]/C
-    $bond:b19  $atom:monomers[18]/C $atom:monomers[19]/C
-    $bond:b20  $atom:monomers[19]/C $atom:monomers[20]/C
-    $bond:b21  $atom:monomers[20]/C $atom:monomers[21]/C
-    $bond:b22  $atom:monomers[21]/C $atom:monomers[22]/C
-    $bond:b23  $atom:monomers[22]/C $atom:monomers[23]/C
-    $bond:b24  $atom:monomers[23]/C $atom:monomers[24]/C
-    $bond:b25  $atom:monomers[24]/C $atom:monomers[25]/C
-    $bond:b26  $atom:monomers[25]/C $atom:monomers[26]/C
-    $bond:b27  $atom:monomers[26]/C $atom:monomers[27]/C
-    $bond:b28  $atom:monomers[27]/C $atom:monomers[28]/C
-    $bond:b29  $atom:monomers[28]/C $atom:monomers[29]/C
-    $bond:b30  $atom:monomers[29]/C $atom:monomers[30]/C
-    $bond:b31  $atom:monomers[30]/C $atom:monomers[31]/C
-    $bond:b32  $atom:monomers[31]/C $atom:monomers[32]/C
-    $bond:b33  $atom:monomers[32]/C $atom:monomers[33]/C
-    $bond:b34  $atom:monomers[33]/C $atom:monomers[34]/C
-    $bond:b35  $atom:monomers[34]/C $atom:monomers[35]/C
-    $bond:b36  $atom:monomers[35]/C $atom:monomers[36]/C
-    $bond:b37  $atom:monomers[36]/C $atom:monomers[37]/C
-    $bond:b38  $atom:monomers[37]/C $atom:monomers[38]/C
-    $bond:b39  $atom:monomers[38]/C $atom:monomers[39]/C
-    $bond:b40  $atom:monomers[39]/C $atom:monomers[40]/C
-    $bond:b41  $atom:monomers[40]/C $atom:monomers[41]/C
-    $bond:b42  $atom:monomers[41]/C $atom:monomers[42]/C
-    $bond:b43  $atom:monomers[42]/C $atom:monomers[43]/C
-    $bond:b44  $atom:monomers[43]/C $atom:monomers[44]/C
-    $bond:b45  $atom:monomers[44]/C $atom:monomers[45]/C
-    $bond:b46  $atom:monomers[45]/C $atom:monomers[46]/C
-    $bond:b47  $atom:monomers[46]/C $atom:monomers[47]/C
-    $bond:b48  $atom:monomers[47]/C $atom:monomers[48]/C
-    $bond:b49  $atom:monomers[48]/C $atom:monomers[49]/C
-  }
-
-} # Alkane50
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt
deleted file mode 100644
index 3431892f4e..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt
+++ /dev/null
@@ -1,74 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-
-
-import "oplsaa_simple.lt"   # Load the force field settings we will need
-
-
-
-# Then define "CH2":
-
-
-CH2 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:CT2   0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:HCal  0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:HCal  0.0  0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt":
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH2
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt
deleted file mode 100644
index 686715e895..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt
+++ /dev/null
@@ -1,65 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-
-
-import "oplsaa_simple.lt"   # Load the force field settings we will need
-
-
-
-# Then define "CH3":
-
-
-CH3 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:CT3   0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:HCal  0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:HCal  0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:HCal  0.0 -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min
deleted file mode 100644
index 5d0bcffd8e..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min
+++ /dev/null
@@ -1,37 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-
-thermo        50
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-minimize 1.0e-4 1.0e-6 100000 400000
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-write_data   system_after_min.data
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt
deleted file mode 100644
index 676cd8ec90..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt
+++ /dev/null
@@ -1,36 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#   2) You must minimize the system beforehand by using "run.in.min".
-#      This will create the file "system_after_min.data" which this file reads.
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier simulation
-
-read_data       "system_after_min.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		1000000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt
deleted file mode 100644
index f62ecc09b6..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt
+++ /dev/null
@@ -1,31 +0,0 @@
-import "alkane50.lt"  # Defines the "Alkane50" molecule
-
-
-polymer = new Alkane50
-
-
-
-# Specify the size of the world the polymer lives in:
-write_once("Data Boundary") {
-   0.0  72.0  xlo xhi
-   0.0  72.0  ylo yhi
-   0.0  72.0  zlo zhi
-}
-
-
-
-
-
-###############################################################################
-# Note: If you want to create multiple polymers, and/or mix them with other 
-#       molecules, just add more "new" commands, for example:
-# polymer1 = new Alkane50.move(0,0,10)
-# polymer2 = new Alkane50.move(0,0,20)
-#    :   
-#       ...or use array notation, for example:
-# polymers = new Alkane50[20].move(0,0,10)
-#
-# Note: Multidimensional arrays can be used to fill a planar region or a volume
-# polymers = new Alkane50 [4].move(0, 0, 30.0)
-#                         [4].move(0, 30.0, 0)
-#                         [2].move(70.0, 0, 0)
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt
deleted file mode 100644
index d228c3c18f..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt
+++ /dev/null
@@ -1,30 +0,0 @@
-This directoroy contains the COMPASS force field parameters in the original
-MSI file format ("compass_published.frc" which is distributed with "msi2lmp").
-It can be converted into moltemplate format using the following command:
-
-msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt
-
---- Credits: ----
-   This is an incomplete version of the COMPASS force field based on available
-public sources.  Parameters for some common chemical groups are missing
-(for example, the NH2 amine group).  The commercial version of COMPASS is
-much larger and presumably includes more up to date parameters and parameters
-for a wider range of atom types and molecule types.  (However files
-containing those force field parameters are not publicly available.)
-
-   This file has been graciously made available by Materials Design Inc.
-
-   Here is a comment from "compass_published.frc":
-
-   "This file created by Materials Design, Inc. (www.materialsdesign.com)
-Please realize that we neither support this version, nor make any warranty
-as to the correctness of the parameters.  We have checked the numbers against
-the literature, but of course there may still be errors, including errors of
-interpretation. Also, the current version of COMPASS may well be different 
-that that originally published.
-    If you have comments or suggestions, feel free to email Paul Saxe
-at psaxe (at) materialsdesign.com"
-
-(Note: This file predates moltemplate and was intended for use with other
-       software. Paul Saxe cannot be expected to answer questions related to
-       moltemplate.)
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc
deleted file mode 100644
index 6c2e681b5c..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc
+++ /dev/null
@@ -1,1381 +0,0 @@
-!BIOSYM forcefield          1
-
-#version compass_published.frc     1.1     30-Jun-09
-#version compass_published.frc     1.0     01-Jun-09
-
-#define compass
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 1.0   1    atom_types                          compass
- 1.0   1    equivalence                         compass
- 1.0   1    quartic_bond                        compass
- 1.0   1    quartic_angle                       compass
- 1.0   1    bond-bond                           compass
- 1.0   1    bond-bond_1_3                       compass
- 1.0   1    bond-angle                          compass
- 1.0   1    torsion_3                           compass
- 1.0   1    end_bond-torsion_3                  compass
- 1.0   1    middle_bond-torsion_3               compass
- 1.0   1    angle-torsion_3                     compass
- 1.0   1    wilson_out_of_plane                 compass
- 1.0   1    angle-angle                         compass
- 1.0   1    angle-angle-torsion_1               compass
- 1.0   1    nonbond(9-6)                        compass
- 1.0   1    bond_increments                     compass
- 1.0   1    templates				compass
-
-#atom_types     compass
-
-> Atom type definitions for any variant of compass
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver  Ref  Type    Mass      Element  Comment
-!---- ---  ----  ----------  -------  -----------------------------------------
- 1.0   5    ar   39.94400     Ar         argon 
- 1.0   1    c3a  12.01115     C          aromatic carbon
- 1.0   5    c1o  12.01115     C          carbon in CO
- 1.0   5    c2=  12.01115     C          carbon in CO2 and CS2
- 1.0   7    c3'  12.01115     C          carbonyl carbon [one polar substituent]
- 1.0   1    c4   12.01115     C          generic sp3 carbon
- 1.0   8    c41o 12.01115     C          carbon, sp3, in methanol
- 1.0   8    c43o 12.01115     C          carbon, sp3 in secondary alcohols
- 1.0   1    c43  12.01115     C          sp3 carbon with three heavy atoms attached
- 1.0   1    c44  12.01115     C          sp3 carbon with four heavy atoms attached
- 1.0   3    c4o  12.01115     C          alpha carbon
- 1.0   9    c4z  12.01115     C          carbon, sp3, bonded to -N3
- 1.0   1    h1    1.00797     H          nonpolar hydrogen
- 1.0   5    h1h   1.00797     H          hydrogen in H2
- 1.0   3    h1o   1.00797     H          strongly polar hydrogen, bonded to O,F
- 1.0   5    he    4.00300     He         helium
- 1.0   5    kr   83.80000     Kr         krypton
- 1.0   5    n1n  14.00670     N          nitrogen in N2
- 1.0   5    n1o  14.00670     N          nitrogen in NO
- 1.0   5    n1z  14.00670     N          nitrogen, terminal atom in -N3
- 1.0   4    n2=  14.00670     N          nitrogen
- 1.0   5    n2o  14.00670     N          nitrogen in NO2
- 1.0   9    n2t  14.00670     N          nitrogen, central atom in -N3
- 1.0   9    n2z  14.00670     N          nitrogen, first atom in -N3
- 1.0   7    n3m  14.00670     N          sp3 nitrogen in amides without hydrogen
- 1.0   6    n3o  14.00670     N          nitrogen in nitro group
- 1.0   5    ne   20.18300     Ne         neon
- 1.0   5    o1=  15.99940     O          oxygen in NO2 and SO2 [and carbonyl]
- 1.0   5    o1=* 15.99940     O          oxygen in CO2
- 1.0   6    o12  15.99940     O          oxygen in nitro group (-NO2)
- 1.0   5    o1c  15.99940     O          oxygen in CO
- 1.0   5    o1n  15.99940     O          oxygen in NO
- 1.0   5    o1o  15.99940     O          oxygen in O2
- 1.0   2    o2   15.99940     O          generic oxygen with two bonds attached
- 1.0   3    o2e  15.99940     O          ether oxygen
- 1.0   3    o2h  15.99940     O          hydroxyl oxygen
- 1.0   6    o2n  15.99940     O          oxygen in nitrates
- 1.0   7    o2s  15.99940     O          ester oxygen
- 1.0   2    o2z  15.99940     O          oxygen, in siloxanes and zeolites
- 1.0   4    p4=  30.97380     P          phosphorous 
- 1.0   5    s1=  32.06400     S          sulfur in CS2
- 1.0   5    s2=  32.06400     S          sulfur in SO2
- 1.0   2    si4  28.08600     Si         generic silicon with four bonds attached
- 1.0   2    si4c 28.08600     Si         a subset of si4, non-hydrogen atom attached [siloxanes]
- 1.0   5    xe  131.30000     Xe         xenon
-
-
-#equivalence     compass
-
-!                          Equivalences
-!                 -----------------------------------------
-!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
-!---- ---   ----  ----     ----    -----    -------    ----
- 1.0   5    ar    ar       ar       ar       ar        ar  
- 1.0   5    c1o   c1o      c1o      c1o      c1o       c1o
- 1.0   5    c2=   c2=      c2=      c2=      c2=       c2=
- 1.0   1    c3a   c3a      c3a      c3a      c3a       c3a 
- 1.0   7    c3'   c3'      c3'      c3'      c3'       c3' 
- 1.0   1    c4    c4       c4       c4       c4        c4 
- 1.0   8    c41o  c41o     c4       c4       c4        c4 
- 1.0   8    c43o  c43o     c4       c4       c4        c4 
- 1.0   1    c43   c43      c4       c4       c4        c4 
- 1.0   1    c44   c44      c4       c4       c4        c4 
- 1.0   3    c4o   c4o      c4       c4       c4        c4 
- 1.0   9    c4z   c4z      c4       c4       c4        c4 
- 1.0   1    h1    h1       h1       h1       h1        h1 
- 1.0   5    h1h   h1h      h1h      h1       h1        h1 
- 1.0   3    h1o   h1o      h1       h1       h1        h1 
- 1.0   5    he    he       he       he       he        he 
- 1.0   5    kr    kr       kr       kr       kr        kr 
- 1.0   5    n1n   n1n      n1n      n1n      n1n       n1n
- 1.0   5    n1o   n1o      n1o      n1o      n1o       n1o
- 1.0   9    n1z   n1z      n1t      n1t      n1t       n1t
- 1.0   4    n2=   n2=      n2=      n2=      n2=       n2=
- 1.0   5    n2o   n2o      n2o      n2o      n2o       n2o
- 1.0   9    n2t   n2t      n2t      n2t      n2t       n2t
- 1.0   9    n2z   n2z      n2z      n2z      n2z       n2z
- 1.0   7    n3m   n3m      n3m      n3m      n3m       n3m
- 1.0   6    n3o   n3o      n3o      n3o      n3o       n3o
- 1.0   5    ne    ne       ne       ne       ne        ne 
- 1.0   5    o1=   o1=      o1=      o1=      o1=       o1=
- 1.0   5    o1=*  o1=*     o1=      o1=      o1=       o1= 
- 1.0   6    o12   o12      o1=      o1=      o1=       o1=
- 1.0   5    o1c   o1c      o1c      o1c      o1c       o1c
- 1.0   5    o1n   o1n      o1n      o1n      o1n       o1n
- 1.0   5    o1o   o1o      o1o      o1o      o1o       o1o
- 1.0   2    o2    o2       o2       o2       o2        o2 
- 1.0   3    o2h   o2h      o2h      o2       o2        o2 
- 1.0   3    o2e   o2e      o2e      o2       o2        o2 
- 1.0   6    o2n   o2n      o2n      o2n      o2        o2 
- 1.0   7    o2s   o2s      o2e      o2       o2        o2 
- 1.0   2    o2z   o2z      o2z      o2z      o2z       o2z
- 1.0   4    p4=   p4=      p4=      p4=      p4=       p4=
- 1.0   5    s1=   s1=      s1=      s1=      s1=       s1=
- 1.0   5    s2=   s2=      s2=      s2=      s2=       s2=
- 1.0   2    si4   si4      si4      si4      si4       si4
- 1.0   2    si4c  si4c     si4      si4      si4       si4
- 1.0   5    xe    xe       xe       xe       xe        xe 
-
-
-#quartic_bond     compass
-
-> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
-
-!Ver  Ref     I     J          R0         K2          K3          K4
-!---- ---    ----  ----     -------    --------   ---------    --------
- 1.0   1     c3a   c3a       1.4170    470.8361   -627.6179   1327.6345
- 1.0   1     c3a   c4        1.5010    321.9021   -521.8208    572.1628
- 1.0   1     c3a   h1        1.0982    372.8251   -803.4526    894.3173
- 1.0   1     c4    c4        1.5300    299.6700   -501.7700    679.8100
- 1.0   1     c4    h1        1.1010    345.0000   -691.8900    844.6000
- 1.0   2     o2z   si4       1.6400    350.1232   -517.3424    673.7067
- 1.0   3     c3a   o2        1.3768    428.8798   -738.2350   1114.9655
- 1.0   3     c3a   o2e       1.3768    428.8798   -738.2351   1114.9655
- 1.0   3     c3a   o2h       1.3768    428.8798   -738.2351   1114.9655
- 1.0   3     c4    o2e       1.4200    400.3954   -835.1951   1313.0142
- 1.0   3     c4    o2h       1.4200    400.3954   -835.1951   1313.0142
- 1.0   3     h1    o2h       0.9494    540.3633  -1311.8663   2132.4446
- 1.0   4     c3a   n2=       1.4000    350.0000      0.0000      0.0000
- 1.0   4     c3a   p4=       1.7890    197.7020   -332.2510    325.7160
- 1.0   4     c4    n2=       1.4740    337.0600   -147.3700    213.6330
- 1.0   4     c4    p4=       1.8000    218.1400   -329.5110    290.3490
- 1.0   4     cl1p  p4=       2.0000    158.7770   -239.1290    210.0840
- 1.0   4     f1p   p4=       1.5650    340.0000   -882.3840   1197.9190
- 1.0   4     h1    n2=       1.0310    540.1120  -1500.2952   2431.0080
- 1.0   4     h1    p4=       1.4300    285.2040   -575.6850    677.8460
- 1.0   4     n2=   p4=       1.5980    393.0060   -751.4050    767.4310
- 1.0   4     n3    p4=       1.6780    329.0000   -713.7950    902.9190
- 1.0   4     o2    p4=       1.6000    333.0980   -726.6230    924.6200
- 1.0   5     h1h   h1h       0.7412    414.2185   -805.6549    914.1296
- 1.0   5     n1n   n1n       1.0977   1651.3730  -4069.3178   5984.9629
- 1.0   5     o1o   o1o       1.2074    846.7150  -2247.1760   3478.9900
- 1.0   5     c1o   o1c       1.1283   1368.7676  -3157.0007   4247.5298
- 1.0   5     n1o   o1n       1.1506   1147.8362  -3167.7349   5099.5811
- 1.0   5     o1=   s2=       1.4308    730.8387  -1531.7910   1859.7753
- 1.0   5     c2=   o1=       1.1600   1161.3421  -2564.5706   3932.8735
- 1.0   5     n2o   o1=       1.1930    620.0000  -1808.6018   3077.5918
- 1.0   5     c2=   s1=       1.5540    559.0065  -1348.6633   1248.8604
- 1.0   6     c3a   n3o       1.4300    313.8329   -568.6087    600.9597
- 1.0   6     c4    n3o       1.4740    301.6051   -535.7028    555.0420
- 1.0   6     c4    o2n       1.4350    400.3954   -835.1951   1313.0142
- 1.0   6     h1    n3o       1.0400    439.9346   -943.7307   1180.9318
- 1.0   6     n3o   o1=       1.2100    765.0664  -2070.2830   2793.3218
- 1.0   6     n3o   o2n       1.4020    300.0000  -1000.0000   2000.0000
- 1.0   7     c3'   o2e       1.3750    368.7309   -832.4784   1274.0231
- 1.0   7     c3'   c4        1.5140    312.3719   -465.8290    473.8300
- 1.0   7     c3'   o1=       1.2160    823.7948  -1878.7939   2303.5310
- 1.0   7     c3'   c3a       1.4890    339.3574   -655.7236    670.2362
- 1.0   7     c3'   n3m       1.3850    359.1591   -558.4730   1146.3810
- 1.0   7     c3a   n3m       1.3950    344.0452   -652.1208   1022.2242
- 1.0   9     n1t   n1t       1.1354   1337.7450  -2675.4900   3121.4049
- 1.0   9     n2z   n2t       1.2343    720.3345  -1542.6689   1799.7804
- 1.0   9     n2t   n1t       1.1354   1198.7450  -2675.4900   3121.4049
- 1.0   9     n2z   c4        1.4814    324.4578   -648.9156    757.0681
- 1.0   9     n2z   h1        1.0221    440.1623   -960.3246   1120.3787
- 1.0   10    c3a   si4       1.8634    233.2433   -276.8692    161.6659
- 1.0   10    c4    si4       1.8995    189.6536   -279.4210    307.5135
- 1.0   10    h1    si4       1.4783    202.7798   -305.3603    280.2685
- 1.0   10    si4   si4       2.3384    114.2164   -140.4212     80.7084
- 1.0   10    c4    n3m       1.4000    350.0000      0.0000      0.0000
-
-
-#quartic_angle     compass
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
-
-!Ver  Ref     I     J     K       Theta0         K2         K3          K4
-!---- ---    ----  ----  ----    --------     -------    --------    --------
- 1.0   1     c3a   c3a   c3a     118.9000     61.0226    -34.9931      0.0000
- 1.0   1     c3a   c3a   c4      120.0500     44.7148    -22.7352      0.0000
- 1.0   1     c3a   c3a   h1      117.9400     35.1558    -12.4682      0.0000
- 1.0   1     c3a   c4    c3a     111.0000     44.3234     -9.4454      0.0000
- 1.0   1     c3a   c4    c4      108.4000     43.9594     -8.3924     -9.3379
- 1.0   1     c3a   c4    h1      111.0000     44.3234     -9.4454      0.0000
- 1.0   1     c4    c4    c4      112.6700     39.5160     -7.4430     -9.5583
- 1.0   1     c4    c4    h1      110.7700     41.4530    -10.6040      5.1290
- 1.0   1     h1    c4    h1      107.6600     39.6410    -12.9210     -2.4318
- 1.0   2     h1    o2z   si4     122.8000     23.7764    -19.8152      9.6331
- 1.0   2     si4   o2z   si4     159.0000      8.5000    -13.4188     -4.1785
- 1.0   2     c3a   si4   o2z     114.9060     23.0218    -31.3993     24.9814
- 1.0   2     c4    si4   o2z     114.9060     23.0218    -31.3993     24.9814
- 1.0   2     h1    si4   o2z     107.4000     57.6643    -10.6506      4.6274
- 1.0   2     o2z   si4   o2z     110.7000     70.3069     -6.9375      0.0000
- 1.0   3     c3a   c3a   o2      123.4200     73.6781    -21.6787      0.0000
- 1.0   3     c4    c4    o2      111.2700     54.5381     -8.3642    -13.0838
- 1.0   3     h1    c4    o2      108.7280     58.5446    -10.8088    -12.4006
- 1.0   3     c3a   o2    c4      102.9695     38.9739     -6.2595     -8.1710
- 1.0   3     c3a   o2    h1      108.1900     53.1250     -8.5016      0.0000
- 1.0   3     c4    o2    c4      104.5000     35.7454    -10.0067     -6.2729
- 1.0   3     c4    o2    h1      105.8000     52.7061    -12.1090     -9.8681
- 1.0   4     c3a   c3a   n2=     120.0000     60.0000      0.0000      0.0000
- 1.0   4     c3a   c3a   p4=     120.0010     47.8410    -15.2290    -10.9070
- 1.0   4     c4    c4    n2=     117.3170     55.2420      0.0000      0.0000
- 1.0   4     h1    c4    n2=     107.4990     62.7310      0.0000      0.0000
- 1.0   4     h1    c4    p4=     110.8860     33.8300     -7.0430     -7.2460
- 1.0   4     c4    n2=   h1      117.2000     37.2620      0.0000      0.0000
- 1.0   4     h1    n2=   h1      110.9100     31.0910      0.0000      0.0000
- 1.0   4     h1    n2=   p4=     120.0000     26.0680     -8.2980     -5.9430
- 1.0   4     p4=   n2=   p4=     135.0000     23.8680     -8.7360      0.0000
- 1.0   4     c4    n3    p4=     120.0830     25.0010     -6.1170     -5.4570
- 1.0   4     h1    n3    p4=     120.0830     25.0010     -6.1170     -5.4570
- 1.0   4     c4    o2    p4=     118.2830     35.0010    -10.3600     -7.8700
- 1.0   4     h1    o2    p4=     117.0000     26.0310     -5.8280     -5.6200
- 1.0   4     c3a   p4=   c3a     110.2310     56.1850    -17.3160    -12.7280
- 1.0   4     c3a   p4=   h1      108.2310     36.1850     -6.4880     -7.6460
- 1.0   4     c3a   p4=   n2=     109.6000     63.0620    -19.7400    -14.3290
- 1.0   4     c3a   p4=   n3      108.1650     70.9770    -11.5480    -15.1090
- 1.0   4     c3a   p4=   o2      107.3650     71.9770    -10.9430    -15.2900
- 1.0   4     c4    p4=   c4      102.5000     48.2320     -5.7980     -9.9660
- 1.0   4     c4    p4=   h1      102.9000     52.0710     -6.4680    -10.7730
- 1.0   4     c4    p4=   n2=     119.3000     47.3660    -14.6410    -10.7360
- 1.0   4     h1    p4=   h1      101.4080     39.6950     -5.1340     -8.2270
- 1.0   4     h1    p4=   n2=     110.0330     45.9780    -14.0520    -10.3990
- 1.0   4     h1    p4=   n3      103.9780     68.2570     -9.2210    -14.1740
- 1.0   4     h1    p4=   o2      103.9780     73.2570     -9.8970    -15.2120
- 1.0   4     n2=   p4=   n2=     125.0000     90.5230    -20.8010    -19.6020
- 1.0   4     n2=   p4=   n3      123.2150     89.9230    -32.6120    -21.0960
- 1.0   4     n2=   p4=   o2      112.2150     99.9230    -32.0930    -22.8210
- 1.0   4     n3    p4=   n3      107.1000     85.7690     -5.7790    -17.4890
- 1.0   4     n3    p4=   o2      108.3000     86.7690     -5.1750    -17.6710
- 1.0   4     o2    p4=   o2      107.5000     86.7690     -4.5700    -17.8520
- 1.0   5     o1=   c2=   o1=     180.0000     57.1000      0.0000      0.0000
- 1.0   5     s1=   c2=   s1=     180.0000     48.0000      0.0000      0.0000
- 1.0   5     o1=   n2o   o1=     134.1000    150.0000    -82.1013    -40.0005
- 1.0   5     o1=   s2=   o1=     119.3000    115.2627    -35.6278    -26.1261
- 1.0   6     c3a   c3a   n3o     118.8000     29.2436     -8.8495     -6.6020
- 1.0   6     h1    c4    n3o     107.0000     54.9318     -9.1333    -11.5434
- 1.0   6     h1    c4    o2n     108.7280     58.5446    -10.8088    -12.4006
- 1.0   6     c3a   n3o   o1=     117.7000     63.9404    -18.4524    -14.3129
- 1.0   6     c4    n3o   o1=     117.5000     64.5228    -18.4582    -14.4215
- 1.0   6     h1    n3o   o1=     115.7000     53.8034    -14.1991    -11.8708
- 1.0   6     o1=   n3o   o1=     128.0000     95.1035    -47.4240    -27.9164
- 1.0   6     c4    o2n   n3o     108.5000     55.7454    -10.0067     -6.2729
- 1.0   6     c4    c4    o2n     105.0000     54.5381     -8.3642    -13.0838
- 1.0   6     o2n   n3o   o1=     112.8000     85.5228    -18.4582    -14.4215
- 1.0   7     c3'   o2    c4      109.0000     38.9739     -6.2595     -8.1710
- 1.0   7     c3'   c4    h1      107.8594     38.0833    -17.5074      0.0000
- 1.0   7     c3'   n3m   c3'     121.9556     76.3105    -26.3166    -17.6944
- 1.0   7     c3a   c3a   c3'     116.0640     71.2598    -15.8273      2.0506
- 1.0   7     c3a   c3'   n3m     108.4400     84.8377    -19.9640      2.7405
- 1.0   7     c3a   c3'   o1=     125.5320     72.3167    -16.0650      2.0818
- 1.0   7     c3a   c3a   n3m     120.7640     73.2738    -27.4033     13.3920
- 1.0   7     c3a   n3m   c3'     120.0700     47.1131    -32.5592     13.1257
- 1.0   7     o1=   c3'   o2      118.9855     98.6813    -22.2485     10.3673
- 1.0   7     o1=   c3'   c4      119.3000     65.1016    -17.9766      0.0000
- 1.0   7     o2    c3'   c4      100.3182     88.8631     -3.8323     -7.9802
- 1.0   7     n3m   c3'   o1=     121.5420     92.5720    -34.4800    -11.1871
- 1.0   9     n2z   n2t   n1t     171.6211     47.7899      0.0000      0.0000
- 1.0   9     n2t   n2z   h1      110.0345     55.7635      0.6618      0.0022
- 1.0   9     n2t   n2z   c4      113.5017     82.6294      0.9845      0.0033
- 1.0   9     n2z   c4    h1      107.9744     52.7803      0.6615      0.0023
- 1.0   9     n2z   c4    c4      110.9900     77.9387      0.9499      0.0033
- 1.0   10    c3a   c3a   si4     120.0000     30.4689    -23.5439      0.0000
- 1.0   10    c4    c4    si4     112.6700     39.5160     -7.4430      0.0000
- 1.0   10    h1    c4    si4     112.0355     28.7721    -13.9523      0.0000
- 1.0   10    c3a   si4   h1      109.5932     41.9497    -42.3639     48.1442
- 1.0   10    c4    si4   c4      113.1855     36.2069    -20.3939     20.0172
- 1.0   10    c4    si4   h1      112.0977     36.4832    -12.8094      0.0000
- 1.0   10    h1    si4   h1      108.6051     32.5415     -8.3164      0.0000
- 1.0   10    c4    si4   si4     113.0000     19.4692    -34.3471      0.0000
- 1.0   10    h1    si4   si4     112.0893     22.5062    -11.5926      0.0000
- 1.0   10    si4   si4   si4     114.2676     24.9501    -19.5949      0.0000
-
-#bond-bond     compass
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver  Ref     I     J     K       K(b,b')
-!---- ---    ----  ----  ----     -------
- 1.0   1     c3a   c3a   c3a      68.2856
- 1.0   1     c3a   c3a   c4       12.0676
- 1.0   1     c3a   c3a   h1        1.0795
- 1.0   1     c3a   c4    h1        2.9168
- 1.0   1     c4    c4    h1        3.3872
- 1.0   1     h1    c4    h1        5.3316
- 1.1   2     h1    c4    si4       6.3820
- 1.0   2     h1    o2z   si4       6.3820
- 1.0   2     si4   o2z   si4      41.1143
- 1.0   2     c4    si4   o2z       5.4896
- 1.0   2     h1    si4   o2z      11.6183
- 1.0   2     o2z   si4   o2z      41.1143
- 1.0   3     c3a   c3a   o2       48.4754
- 1.0   3     h1    c3a   o2        4.5800
- 1.0   3     c4    c4    o2       11.4318
- 1.0   3     h1    c4    o2       23.1979
- 1.0   3     o2    c4    o2        8.2983
- 1.0   3     c3a   o2    h1       20.6577
- 1.0   3     c4    o2    c4       -7.1131
- 1.0   3     c4    o2    h1       -9.6879
- 1.0   4     c4    c4    n2=      22.7100
- 1.0   4     h1    c4    n2=       5.6640
- 1.0   4     h1    c4    p4=       1.0500
- 1.0   4     c4    n2=   h1       12.5630
- 1.0   4     h1    n2=   h1        1.4570
- 1.0   4     h1    n2=   p4=     -18.2870
- 1.0   4     p4=   n2=   p4=      20.0000
- 1.0   4     c4    p4=   c4        6.2460
- 1.0   4     c4    p4=   h1        3.8820
- 1.0   4     c4    p4=   n2=       1.0720
- 1.0   4     h1    p4=   h1       20.0000
- 1.0   4     h1    p4=   n2=      12.5700
- 1.0   4     n2=   p4=   n2=      20.0000
- 1.0   5     o1=   c2=   o1=     275.4350
- 1.0   5     s1=   c2=   s1=     100.7369
- 1.0   5     o1=   n2o   o1=      20.0000
- 1.0   5     o1=   s2=   o1=      20.0000
- 1.0   6     c3a   c3a   n3o      21.0495
- 1.0   6     c4    c4    o2n      11.4318
- 1.0   6     h1    c4    n3o       3.3770
- 1.0   6     h1    c4    o2n      23.1979
- 1.0   6     c3a   n3o   o1=      93.7948
- 1.0   6     o2n   n3o   o1=      80.0000
- 1.0   6     c4    n3o   o1=      48.1403
- 1.0   6     h1    n3o   o1=      14.8226
- 1.0   6     o1=   n3o   o1=     265.7106
- 1.0   7     c3'   o2    c3a      69.5999
- 1.0   7     c3'   c4    h1        2.2522
- 1.0   7     c3'   n3m   c3'      25.9530
- 1.0   7     c3a   c4    o2        0.0000
- 1.0   7     c3a   o2    c3a       0.0000
- 1.0   7     c3'   c3a   c3a      37.8749
- 1.0   7     c3a   c3'   n3m       0.0000
- 1.0   7     c3a   c3'   o1=     116.9445
- 1.0   7     c3a   c3a   n3m      37.8749
- 1.0   7     c3a   n3m   c3'       0.0000
- 1.0   7     o1=   c3'   o2      210.1813
- 1.0   7     c4    c3'   o1=      77.5201
- 1.0   7     c4    c3'   o2       19.1069
- 1.0   7     n3m   c3'   o1=     138.4954
- 1.0   9     h1    n2z   n2t      14.9026
- 1.0   9     n2z   n2t   n1t     204.9909
- 1.0   9     n2t   n2z   c4       84.2075
- 1.0   9     n2z   c4    h1       18.4621
- 1.0   9     n2z   c4    c4       36.9309
- 1.0   10    h1    c4    si4       1.6561
- 1.0   10    c3a   c3a   si4      21.3938
- 1.0   10    c3a   si4   h1        3.9264
- 1.0   10    c4    si4   c4        3.7419
- 1.0   10    c4    si4   h1        3.9340
- 1.0   10    c4    si4   si4       2.3030
- 1.0   10    h1    si4   h1        4.6408
- 1.0   10    h1    si4   si4       3.5172
- 1.0   10    si4   si4   si4       6.0704
-
-
-#bond-bond_1_3        compass
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref    I     J     K     L      K(b,b')
-!--- ---  ----- ----- ----- -----   --------
- 1.0  1   c3a   c3a   c3a   c3a      53.0000
- 1.0  1   c3a   c3a   c3a   c4        2.5085
- 1.0  1   c3a   c3a   c3a   h1       -6.2741
- 1.0  1   c4    c3a   c3a   h1        0.8743
- 1.0  1   h1    c3a   c3a   h1       -1.7077
- 1.0  1   c3a   c3a   c4    h1       -3.4826
- 1.0  3   c3a   c3a   c3a   o2       -2.2436
- 1.0  3   h1    c3a   c3a   o2       -2.0517
- 1.0  3   c3a   c3a   o2    h1        1.1590
-
-
-#bond-angle     compass
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
-!---- ---    ----  ----  ----     ---------- -----------
- 1.0   1     c3a   c3a   c3a      28.8708
- 1.0   1     c3a   c3a   c4       31.0771     47.0579
- 1.0   1     c3a   c3a   h1       20.0033     24.2183
- 1.0   1     c3a   c4    h1       26.4608     11.7717
- 1.0   1     c4    c4    c4        8.0160
- 1.0   1     c4    c4    h1       20.7540     11.4210
- 1.0   1     h1    c4    h1       18.1030
- 1.0   2     h1    o2z   si4      18.0902     31.0726
- 1.0   2     si4   o2z   si4      28.6686
- 1.0   2     c4    si4   o2z       6.4278     20.5669
- 1.0   2     h1    si4   o2z       6.4278     20.5669
- 1.0   2     o2z   si4   o2z      23.4380
- 1.0   3     c3a   c3a   o2       58.4790    107.6806
- 1.0   3     c4    c4    o2        2.6868     20.4033
- 1.0   3     h1    c4    o2        4.6189     55.3270
- 1.0   3     c3a   o2    h1       53.8614     23.9224
- 1.0   3     c4    o2    c4       -2.8112
- 1.0   3     c4    o2    h1       28.5800     18.9277
- 1.0   4     c4    c4    n2=      19.2440     59.4220
- 1.0   4     h1    c4    n2=       6.4070     46.3730
- 1.0   4     h1    c4    p4=      19.8120     16.9400
- 1.0   4     c4    n2=   h1       18.4860      7.8370
- 1.0   4     h1    n2=   h1        8.4900
- 1.0   4     h1    n2=   p4=      40.0630     90.7910
- 1.0   4     c4    p4=   c4       12.8050
- 1.0   4     c4    p4=   h1       11.1260    -19.4700
- 1.0   4     c4    p4=   n2=      -7.1280     26.3530
- 1.0   4     h1    p4=   n2=     -24.3830     72.9250
- 1.0   5     o1=   n2o   o1=     -50.0000
- 1.0   5     o1=   s2=   o1=      45.0585
- 1.0   6     c3a   c3a   n3o      30.5211     59.8025
- 1.0   6     c4    c4    o2n       2.6868     20.4033
- 1.0   6     h1    c4    n3o      12.2491     30.5314
- 1.0   6     h1    c4    o2n       4.6189     55.3270
- 1.0   6     c3a   n3o   o1=      40.3757     92.1955
- 1.0   6     c4    n3o   o1=      27.2141     93.9927
- 1.0   6     h1    n3o   o1=      -8.6275     58.6036
- 1.0   6     o1=   n3o   o1=      95.6936
- 1.0   7     c3'   o2    c4       21.5366    -16.6748
- 1.0   7     c3'   c4    h1       15.5988     14.6287
- 1.0   7     c3'   n3m   c3'      20.0533
- 1.0   7     c3'   c3a   c3a      23.6977     45.8865
- 1.0   7     c3a   c3a   n3m      35.8865     53.6977
- 1.0   7     c3a   c3'   o1=      72.8758     76.1093
- 1.0   7     o1=   c3'   o2       79.4497     57.0987
- 1.0   7     c4    c3'   o1=      31.8455     46.6613
- 1.0   7     c4    c3'   o2        1.3435      4.6978
- 1.0   7     n3m   c3'   o1=      62.7124     52.4045
- 1.0   9     h1    n2z   n2t      37.4419    141.1218
- 1.0   9     n2z   n2t   n1t      25.5611      1.2222
- 1.0   9     n2t   n2z   c4      195.9722     88.2679
- 1.0   9     n2z   c4    h1       61.9652      3.3182
- 1.0   9     n2z   c4    c4       67.8888     34.8803
- 1.0   10    c3a   c3a   si4      14.5831     23.7679
- 1.0   10    h1    c4    si4      16.6908     18.2764
- 1.0   10    c3a   si4   h1       22.5947      8.7811
- 1.0   10    c4    si4   c4       18.5805
- 1.0   10    c4    si4   h1       13.3961      7.4104
- 1.0   10    c4    si4   si4      16.9455     11.4377
- 1.0   10    h1    si4   h1        9.3467
- 1.0   10    h1    si4   si4       5.6630      2.0706
- 1.0   10    si4   si4   si4       8.9899
-
-
-#torsion_3     compass
-
-> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
-
-!Ver  Ref     I     J     K     L           V1     Phi0        V2     Phi0        V3     Phi0
-!---- ---    ----  ----  ----  ----      -------  ------    -------  ------    -------  ------
- 1.0   1     c3a   c3a   c3a   c3a        8.3667    0.0      1.2000    0.0      0.0000    0.0
- 1.0   1     c3a   c3a   c3a   c4         0.0000    0.0      4.4072    0.0      0.0000    0.0
- 1.0   1     c3a   c3a   c3a   h1         0.0000    0.0      3.9661    0.0      0.0000    0.0
- 1.0   1     c4    c3a   c3a   h1         0.0000    0.0      1.5590    0.0      0.0000    0.0
- 1.0   1     h1    c3a   c3a   h1         0.0000    0.0      2.3500    0.0      0.0000    0.0
- 1.0   1     c3a   c3a   c4    c3a       -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.0   1     c3a   c3a   c4    c4        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.0   1     c3a   c3a   c4    h1        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.0   1     c3a   c4    c4    h1        -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 1.0   1     c4    c4    c4    c4         0.0000    0.0      0.0514    0.0     -0.1430    0.0
- 1.0   1     c4    c4    c4    h1         0.0000    0.0      0.0316    0.0     -0.1681    0.0
- 1.0   1     h1    c4    c4    h1        -0.1432    0.0      0.0617    0.0     -0.1530    0.0
- 1.0   1     *     c3a   c3a   *          0.0000    0.0      4.5000    0.0      0.0000    0.0
- 1.0   1     *     c4    c4    *          0.0000    0.0      0.0000    0.0     -0.1530    0.0
- 1.0   2     h1    o2z   si4   c4         0.0000    0.0      0.0000    0.0     -0.0500    0.0
- 1.0   2     h1    o2z   si4   h1         0.0000    0.0      0.0000    0.0     -0.0500    0.0
- 1.0   2     h1    o2z   si4   o2z        0.0000    0.0      0.0000    0.0     -0.0500    0.0
- 1.0   2     si4   o2z   si4   c4         0.0000    0.0      0.0000    0.0     -0.0100    0.0
- 1.0   2     si4   o2z   si4   h1         0.0000    0.0      0.0000    0.0     -0.0100    0.0
- 1.0   2     si4   o2z   si4   o2z       -0.2250    0.0      0.0000    0.0     -0.0100    0.0
- 1.0   2     *     o2z   si4   *          0.0000    0.0      0.0000    0.0     -0.0100    0.0
- 1.0   3     c3a   c3a   c3a   o2         0.0000    0.0      4.8498    0.0      0.0000    0.0
- 1.0   3     h1    c3a   c3a   o2         0.0000    0.0      1.7234    0.0      0.0000    0.0
- 1.0   3     c3a   c3a   o2    c4         0.0000    0.0      1.5000    0.0      0.0000    0.0
- 1.0   3     c3a   c3a   o2    h1        -0.6900    0.0      0.5097    0.0      0.0095    0.0
- 1.0   3     c4    c4    c4    o2         0.7137    0.0      0.2660    0.0     -0.2545    0.0
- 1.0   3     h1    c4    c4    o2        -0.1435    0.0      0.2530    0.0     -0.0905    0.0
- 1.0   3     o2    c4    c4    o2         1.1000    0.0     -0.0500    0.0     -0.1441    0.0
- 1.0   3     c4    c4    o2    c4        -0.4000    0.0     -0.4028    0.0     -0.2450    0.0
- 1.0   3     c4    c4    o2    h1        -0.6732    0.0     -0.4778    0.0     -0.1670    0.0
- 1.0   3     h1    c4    o2    c3a        0.9513    0.0      0.1155    0.0      0.0720    0.0
- 1.0   3     h1    c4    o2    c4         0.5302    0.0      0.0000    0.0     -0.3966    0.0
- 1.0   3     h1    c4    o2    h1         0.1863    0.0     -0.4338    0.0     -0.2121    0.0
- 1.0   4     c3a   c3a   c3a   p4=        0.0000    0.0      5.4770    0.0      0.0000    0.0
- 1.0   4     h1    c3a   c3a   p4=        0.0000    0.0      2.2700    0.0      0.0000    0.0
- 1.0   4     c3a   c3a   p4=   h1        -0.2720    0.0      1.1900    0.0      0.0000    0.0
- 1.0   4     c3a   c3a   p4=   n2=       -0.2720    0.0      1.1900    0.0      0.0000    0.0
- 1.0   4     c4    c4    c4    n2=        0.0970    0.0      0.0720    0.0     -0.2580    0.0
- 1.0   4     h1    c4    c4    n2=       -0.1510    0.0      0.0100    0.0     -0.1860    0.0
- 1.0   4     c4    c4    n2=   h1        -5.0720    0.0     -0.4980    0.0     -0.4380    0.0
- 1.0   4     h1    c4    n2=   h1         1.2660    0.0     -0.7740    0.0      0.0380    0.0
- 1.0   4     h1    c4    p4=   c4         0.0000    0.0      0.0000    0.0     -0.0680    0.0
- 1.0   4     h1    c4    p4=   h1         0.0000    0.0      0.0000    0.0     -0.0680    0.0
- 1.0   4     h1    c4    p4=   n2=        0.0000    0.0      0.0000    0.0     -0.0680    0.0
- 1.0   4     h1    n2=   p4=   c3a        0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   4     h1    n2=   p4=   c4         0.0000    0.0      0.0000    0.0     -0.3690    0.0
- 1.0   4     h1    n2=   p4=   h1         0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   4     h1    n2=   p4=   o2         0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   4     p4=   n2=   p4=   h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   4     p4=   n2=   p4=   n2=        1.8000    0.0      0.5000    0.0      2.0000    0.0
- 1.0   4     h1    n3    p4=   h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   4     h1    n3    p4=   n2=        0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   4     h1    n3    p4=   o2         0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   4     h1    o2    p4=   h1         5.7080    0.0      2.1180    0.0      0.0000    0.0
- 1.0   4     h1    o2    p4=   n2=        5.7080    0.0      2.1180    0.0      0.0000    0.0
- 1.0   4     h1    o2    p4=   o2         5.7080    0.0      2.1180    0.0      0.0000    0.0
- 1.0   4     *     o2    p4=   *          5.7080    0.0      2.1180    0.0      0.0000    0.0
- 1.0   4     *     c3a   n2=   *          0.0000    0.0      1.0000    0.0      0.0000    0.0
- 1.0   4     *     c3a   p4=   *         -0.2720    0.0      1.1900    0.0      0.0000    0.0
- 1.0   4     *     c4    n2=   *          0.0000    0.0      0.0000    0.0     -0.0200    0.0
- 1.0   4     *     c4    p4=   *          0.0000    0.0      0.0000    0.0     -0.0680    0.0
- 1.0   4     *     n2=   p4=   *          0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   4     *     n3    p4=   *          0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   6     c3a   c3a   c3a   n3o        0.0000    0.0      7.2124    0.0      0.0000    0.0
- 1.0   6     h1    c3a   c3a   n3o        0.0000    0.0      2.9126    0.0      0.0000    0.0
- 1.0   6     c3a   c3a   n3o   o1=        0.0000    0.0      1.1600    0.0      0.0000    0.0
- 1.0   6     c4    c4    n3o   o1=        0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   6     h1    c4    n3o   o1=        0.0000    0.0      0.0000    0.0     -0.3500    0.0
- 1.0   6     c4    c4    o2    n3o        0.0000    0.0     -0.4000    0.0     -0.2000    0.0
- 1.0   6     o1=   n3o   o2    c4         0.0000    0.0      2.0000    0.0      0.0000    0.0
- 1.0   7     c3'   c3a   c3a   c3a        0.0000    0.0      4.6282    0.0      0.0000    0.0
- 1.0   7     c3'   c3a   c3a   h1         0.0000    0.0      2.1670    0.0      0.0000    0.0
- 1.0   7     c3'   n3m   c3a   c3a        0.0000    0.0      0.6500    0.0      0.0000    0.0
- 1.0   7     c3'   n3m   c3'   o1        -0.4066    0.0      1.2513    0.0     -0.7507    0.0
- 1.0   7     c3'   o2    c4    c4         0.1302    0.0     -0.3250    0.0      0.1134    0.0
- 1.0   7     c3'   o2    c4    h1         0.9513    0.0      0.1155    0.0      0.0000    0.0
- 1.0   7     c3a   c3a   c3'   o1=        0.0000    0.0      0.7800    0.0      0.0000    0.0
- 1.0   7     c3a   c3a   c3a   n3m        0.0000    0.0      3.4040    0.0      0.0000    0.0
- 1.0   7     c3a   n3m   c3'   o1=        0.0000    0.0      2.0521    0.0      0.0000    0.0
- 1.0   7     c4    o2    c3'   c4        -2.5594    0.0      2.2013    0.0      0.0325    0.0
- 1.0   7     c4    o2    c3'   o1=        0.8905    0.0      3.2644    0.0      0.2646    0.0
- 1.0   7     o1=   c3'   c4    h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   7     o2    c3'   c4    h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
- 1.0   7     n3m   c3a   c3a   h1         0.0000    0.0      3.4040    0.0      0.0000    0.0
- 1.0   9     h1    n2z   n2t   n1t        0.0000    0.0      0.0000    0.0     -0.2637    0.0
- 1.0   9     c4    n2z   n2t   n1t        0.0000    0.0      0.0000    0.0     -0.1823    0.0
- 1.0   9     n2t   n2z   c4    h1         0.0000    0.0      0.0000    0.0     -0.2181    0.0
- 1.0   9     n2t   n2z   c4    c4         0.0000    0.0      0.0000    0.0     -0.2021    0.0
- 1.0   9     n2z   c4    c4    h1         0.0000    0.0      0.0000    0.0     -0.2259    0.0
- 1.0   10    c3a   c3a   c3a   si4        0.0000    0.0      4.3270    0.0      0.0000    0.0
- 1.0   10    h1    c3a   c3a   si4        0.0000    0.0      1.5093    0.0      0.0000    0.0
- 1.0   10    c3a   c3a   si4   *          0.0000    0.0      0.0000    0.0     -0.0231    0.0
- 1.0   10    c4    c4    si4   si4       -0.3500    0.0      0.0000    0.0     -0.0657    0.0
- 1.0   10    *     c4    si4   *          0.0000    0.0      0.0000    0.0     -0.0657    0.0
- 1.0   10    *     si4   si4   *          0.0000    0.0      0.0000    0.0     -0.0657    0.0
-
-
-#end_bond-torsion_3     compass
-
-> E = (R - R0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!                                                      LEFT                                   RIGHT
-!                                        -------------------------------         -------------------------------
-!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
- 1.0   1     c3a   c3a   c3a   c3a       -0.1185      6.3204      0.0000
- 1.0   1     c3a   c3a   c3a   c4         0.0000     -0.6918      0.0000          0.0000      0.2421      0.0000 
- 1.0   1     c3a   c3a   c3a   h1         0.0000     -6.8958      0.0000          0.0000     -0.4669      0.0000 
- 1.0   1     c4    c3a   c3a   h1         0.0000     -1.7970      0.0000          0.0000     -0.4879      0.0000 
- 1.0   1     h1    c3a   c3a   h1         0.0000     -0.6890      0.0000
- 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
- 1.0   1     c3a   c3a   c4    h1        -0.5835      1.1220      0.3978          1.3997      0.7756      0.0000 
- 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
- 1.0   1     c4    c4    c4    c4        -0.0732      0.0000      0.0000
- 1.0   1     c4    c4    c4    h1         0.2486      0.2422     -0.0925          0.0814      0.0591      0.2219 
- 1.0   1     h1    c4    c4    h1         0.2130      0.3120      0.0777
- 1.0   3     c3a   c3a   c3a   o2         0.0000      0.2655      0.0000          0.0000      4.8905      0.0000 
- 1.0   3     h1    c3a   c3a   o2         0.0000     -1.5867      0.0000          0.0000      4.2641      0.0000 
- 1.0   3     c3a   c3a   o2    h1         0.9000     -1.3456      1.1900          3.4132      0.5873     -0.1323 
- 1.0   3     c4    c4    c4    o2        -0.3190      0.4411     -0.7174          1.1538      0.8409     -0.9138 
- 1.0   3     h1    c4    c4    o2         0.9681      0.9551      0.0436          0.5903      0.6669      0.8584 
- 1.0   3     o2    c4    c4    o2         1.0165      0.7553     -0.4609
- 1.0   3     c4    c4    o2    c4        -0.2456      1.0517     -0.7795          0.4741      1.2635      0.5576 
- 1.0   3     c4    c4    o2    h1        -0.5800      0.9004      0.0000          0.0000      0.5343      0.9025 
- 1.0   3     h1    c4    o2    c4        -0.6054      1.3339      0.9648         -0.1620      0.1564     -1.1408 
- 1.0   3     h1    c4    o2    h1        -1.7554      1.3145      0.2263          0.2493      0.6803      0.0000 
- 1.0   7     o1=   c3'   n3m   c3'       -0.7019      0.8305     -0.6874          0.1726     -0.4823      0.2666 
- 1.0   7     c4    c4    o2    c3'       -1.2164     -0.1715     -0.0964          0.2560      0.8133     -0.0728 
- 1.0   7     h1    c4    o2    c3'        0.9589      0.9190     -0.6015          0.2282      2.2998     -0.4473 
- 1.0   7     c4    c3'   o2    c4         0.1928      1.3187      0.8599          0.0004     -1.0975      0.4831 
- 1.0   7     o1=   c3'   o2    c4        -4.2421     10.1102      1.6824          0.0882     -2.4309     -0.7426 
- 1.0   7     o1=   c3'   c4    h1         0.0536      0.0354      0.3853          2.9036      0.5307      0.1439 
- 1.0   7     o2    c3'   c4    h1         0.4160     -0.1140      0.7099          0.7800      1.3339      0.3268 
-
-
-#middle_bond-torsion_3     compass
-
-> E = (R - R0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----     --------     -------     -------
- 1.0   1     c3a   c3a   c3a   c3a       27.5989     -2.3120      0.0000
- 1.0   1     c3a   c3a   c3a   c4         0.0000      9.1792      0.0000
- 1.0   1     c3a   c3a   c3a   h1         0.0000     -1.1521      0.0000
- 1.0   1     c4    c3a   c3a   h1         0.0000      3.9421      0.0000
- 1.0   1     h1    c3a   c3a   h1         0.0000      4.8228      0.0000
- 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000
- 1.0   1     c3a   c3a   c4    h1        -5.5679      1.4083      0.3010
- 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000
- 1.0   1     c4    c4    c4    c4       -17.7870     -7.1877      0.0000
- 1.0   1     c4    c4    c4    h1       -14.8790     -3.6581     -0.3138
- 1.0   1     h1    c4    c4    h1       -14.2610     -0.5322     -0.4864
- 1.0   3     c3a   c3a   c3a   o2         0.0000      4.8255      0.0000
- 1.0   3     h1    c3a   c3a   o2         0.0000      5.5432      0.0000
- 1.0   3     c3a   c3a   o2    h1         1.1580      3.2697      3.5132
- 1.0   3     c4    c4    c4    o2       -21.8842     -7.6764     -0.6868
- 1.0   3     h1    c4    c4    o2       -16.7975     -1.2296     -0.2750
- 1.0   3     o2    c4    c4    o2       -17.2585     -3.6157     -0.8364
- 1.0   3     c4    c4    o2    c4        -5.9288     -2.7007     -0.3175
- 1.0   3     c4    c4    o2    h1         1.2472      0.0000      0.7485
- 1.0   3     h1    c4    o2    c4        -6.8007     -4.6546     -1.4101
- 1.0   3     h1    c4    o2    h1         0.0000      0.9241     -0.5889
- 1.0   4     c4    c4    c4    n2=        0.0000      0.0000      0.0000
- 1.0   4     h1    c4    c4    n2=       -3.5150     -2.2980     -1.2770
- 1.0   4     c4    c4    n2=   h1        -2.3800      2.5290     -0.7300
- 1.0   4     h1    c4    n2=   h1        -0.4140     -2.8620      0.0070
- 1.0   4     p4=   n2=   p4=   n2=        0.0000      0.0000      0.0000
- 1.0   7     c3'   c3a   c3a   c3a        0.0000      3.8762      0.0000
- 1.0   7     o1=   c3'   n3m   c3'       -0.1118     -1.1990      0.6784
- 1.0   7     c4    c4    o2    c3'        9.9416      2.6421      2.2333
- 1.0   7     h1    c4    o2    c3'        7.7147      4.2557     -1.0118
- 1.0   7     o1=   c3'   c3a   c3a        0.0000      2.4002      0.0000
- 1.0   7     c3a   c3a   c3a   n3m        0.0000      5.2012      0.0000
- 1.0   7     c4    c3'   o2    c4         1.3445      3.5515     -4.9202
- 1.0   7     o1=   c3'   o2    c4         0.4552      7.3091      0.2842
- 1.0   7     o1=   c3'   c4    h1         0.0000      0.0000     -1.0000
- 1.0   7     o2    c3'   c4    h1       -13.7686     -2.5959      1.1934
- 1.0   7     h1    c3a   c3a   n3m        0.0000      5.2012      0.0000
- 1.0   10    c3a   c3a   c3a   si4        0.0000     11.1576      0.0000
- 1.0   10    h1    c3a   c3a   si4        0.0000      6.2168      0.0000
- 1.0   10    c3a   c3a   si4   h1         0.0000      0.0000     -0.3146
- 1.0   10    h1    c4    si4   h1         0.0000      0.0000     -0.5906
- 1.0   10    h1    c4    si4   si4        0.0000      0.0000     -0.1909
- 1.0   10    c4    si4   si4   h1         0.0000      0.0000     -0.6941
- 1.0   10    h1    si4   si4   h1         0.0000      0.0000     -0.6302
-
-
-#angle-torsion_3     compass
-
-> E = (Theta - Theta0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!                                                      LEFT                                   RIGHT
-!                                        -------------------------------         -------------------------------
-!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
- 1.0   1     c3a   c3a   c3a   c3a        1.9767      1.0239      0.0000
- 1.0   1     c3a   c3a   c3a   c4         0.0000      3.8987      0.0000          0.0000     -4.4683      0.0000 
- 1.0   1     c3a   c3a   c3a   h1         0.0000      2.5014      0.0000          0.0000      2.7147      0.0000 
- 1.0   1     c4    c3a   c3a   h1         0.0000     -0.1242      0.0000          0.0000      3.4601      0.0000 
- 1.0   1     h1    c3a   c3a   h1         0.0000      2.4501      0.0000
- 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
- 1.0   1     c3a   c3a   c4    h1         0.2251      0.6548      0.1237          4.6266      0.1632      0.0461 
- 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
- 1.0   1     c4    c4    c4    c4         0.3886     -0.3139      0.1389
- 1.0   1     c4    c4    c4    h1        -0.2454      0.0000     -0.1136          0.3113      0.4516     -0.1988 
- 1.0   1     h1    c4    c4    h1        -0.8085      0.5569     -0.2466
- 1.0   3     c3a   c3a   c3a   o2         0.0000     10.0155      0.0000          0.0000      1.7404      0.0000 
- 1.0   3     h1    c3a   c3a   o2         0.0000      1.8729      0.0000          0.0000      2.5706      0.0000 
- 1.0   3     c3a   c3a   o2    h1        -5.1360     -1.0122      0.0000          4.6852      0.0230     -0.5980 
- 1.0   3     c4    c4    c4    o2         0.5623     -0.3041     -0.4015          0.9672     -0.7566     -1.2331 
- 1.0   3     h1    c4    c4    o2         2.3668      2.4920     -1.0122         -0.1892      0.4918      0.7273 
- 1.0   3     o2    c4    c4    o2         0.5511      0.9737     -0.6673
- 1.0   3     c4    c4    o2    c4        -2.7466      1.4877     -0.8955          0.5676      0.9450      0.0703 
- 1.0   3     c4    c4    o2    h1        -3.5903      2.5225      0.4888          0.8726     -0.3577      0.3888 
- 1.0   3     h1    c4    o2    c4        -1.8234      1.6393      0.5144         -0.7777      0.4340     -0.6653 
- 1.0   3     h1    c4    o2    h1        -3.4060      1.6396      0.0737          0.0000     -0.2810     -0.5944 
- 1.0   4     c4    c4    c4    n2=       -2.0980      1.8610     -1.6890         -0.1220      1.8930     -0.5670 
- 1.0   4     h1    c4    c4    n2=       -2.0980      1.8610     -1.6890         -0.1220      1.8930     -0.5670 
- 1.0   4     c4    c4    n2=   h1        -2.5230      2.8480      2.0590         -3.6920      4.0610     -1.5440 
- 1.0   4     h1    c4    n2=   h1        -1.8950      1.2210     -0.7460          0.1100      0.0650      0.1090 
- 1.0   6     c3a   c3a   c3a   n3o        0.0000      7.7594      0.0000          0.0000      0.0000      0.0000 
- 1.0   6     h1    c3a   c3a   n3o        0.0000     -8.0369      0.0000          0.0000      0.0000      0.0000 
- 1.0   6     c3a   c3a   n3o   o1=        0.0000      0.0000      0.0000          0.0000     -3.4207      0.0000 
- 1.0   6     h1    c4    n3o   o1=        0.0000     -0.3086      0.0000          0.0000      1.0352      0.0000 
- 1.0   6     o1=   n3o   o2    c4        -3.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
- 1.0   7     o1=   c3'   n3m   c3'       -1.5747      2.3997     -0.2851         -0.3038     -0.0548     -0.3188 
- 1.0   7     c4    c4    o2    c3'       -0.4620      1.4492     -0.6765         -0.0890     -0.9159      0.7229 
- 1.0   7     h1    c4    o2    c3'       -0.4990      2.8061     -0.0401         -0.3142     -0.8699      0.0971 
- 1.0   7     c4    c3'   o2    c4         0.9701     -2.5169      1.7195          0.8831     -0.8203      0.2405 
- 1.0   7     o1=   c3'   o2    c4         5.9732      2.7261      1.9052          2.3573      1.0059     -0.0327 
- 1.0   7     o1=   c3'   c4    h1        -2.0667      0.7308     -0.2083         14.4728      0.3339      0.0800 
- 1.0   7     o2    c3'   c4    h1        -0.0241      1.4427      0.1212         13.2959      0.8005     -0.0071 
- 1.0   10    c3a   c3a   c3a   si4        0.0000     -5.5448      0.0000          0.0000      4.3281      0.0000 
- 1.0   10    h1    c3a   c3a   si4        0.0000      4.5914      0.0000          0.0000      1.1079      0.0000 
- 1.0   10    c3a   c3a   si4   h1         0.0000      0.0000     -0.2779          0.0000      0.0000     -0.1932 
- 1.0   10    h1    c4    si4   c4         0.0000      0.0000      0.3382          0.0000      0.0000      0.4272 
-
-
-#wilson_out_of_plane     compass
-
-> E = K * (Chi - Chi0)^2
-
-!Ver  Ref     I     J     K     L           K      Chi0
-!---- ---    ----  ----  ----  ----      -------   ----
- 1.0   1     c3a   c3a   c3a   c3a        7.1794    0.0
- 1.0   1     c3a   c3a   c3a   c4         7.8153    0.0
- 1.0   1     c3a   c3a   c3a   h1         4.8912    0.0
- 1.0   3     c3a   c3a   c3a   o2        13.0421    0.0
- 1.0   4     c3a   c3a   c3a   n2=        8.0000    0.0
- 1.0   4     c3a   c3a   c3a   p4=        6.7090    0.0
- 1.0   6     c3a   c3a   c3a   n3o        0.9194    0.0
- 1.0   6     c3a   n3o   o1=   o1=       36.2612    0.0
- 1.0   6     c4    n3o   o1=   o1=       44.3062    0.0
- 1.0   6     h1    n3o   o1=   o1=       38.5581    0.0
- 1.0   6     o1=   n3o   o1=   o2        45.0000    0.0
- 1.0   7     c3'   c3'   n3m   c3a        0.0000    0.0
- 1.0   7     c3'   c3a   c3a   c3a       17.0526    0.0
- 1.0   7     c3'   n3m   c3'   c3a        0.0000    0.0
- 1.0   7     c3a   c3a   n3m   c3a       17.0526    0.0
-!1.0   7     c3a   c3a   c3a   n3m       17.0526    0.0
- 1.0   7     c3a   c3'   n3m   o1=       30.0000    0.0
-!1.0   7     c3a   c3a   c3'   c3a       17.0526    0.0
-!1.0   7     c3a   c3'   o1=   n3m       30.0000    0.0
- 1.0   7     c3a   o1=   c3'   n3m       30.0000    0.0
- 1.0   7     c4    c3'   o2    o1=       46.9264    0.0
- 1.0   10    c3a   c3a   si4   c3a        5.3654    0.0
-
-
-#angle-angle     compass
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!                   J'    I'    K'
-!Ver  Ref     I     J     K                 K
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     c3a   c3a   c3a   c3a        0.0000
- 1.0   1     c3a   c3a   c3a   h1         0.0000
- 1.0   1     c3a   c3a   h1    c3a        0.0000
- 1.0   1     c4    c4    c3a   h1         2.0403
- 1.0   1     h1    c4    c3a   h1         3.0118
- 1.0   1     c3a   c4    c4    h1        -1.8202
- 1.0   1     c4    c4    c4    c4        -0.1729
- 1.0   1     c4    c4    c4    h1        -1.3199
- 1.0   1     h1    c4    c4    h1        -0.4825
- 1.0   1     c3a   c4    h1    c4         1.0827
- 1.0   1     c3a   c4    h1    h1         2.3794
- 1.0   1     c4    c4    h1    c4         0.1184
- 1.0   1     c4    c4    h1    h1         0.2738
- 1.0   1     h1    c4    h1    h1        -0.3157
- 1.0   3     c3a   c3a   c3a   o2         0.0000
- 1.0   3     c3a   c3a   o2    c3a        0.0000
- 1.0   3     c4    c4    c4    o2        -0.8330
- 1.0   3     h1    c4    c4    o2         2.5926
- 1.0   3     c4    c4    h1    o2         3.9177
- 1.0   3     h1    c4    h1    o2         2.4259
- 1.0   3     c4    c4    o2    c4        -3.5744
- 1.0   3     c4    c4    o2    h1         0.1689
- 1.0   3     h1    c4    o2    h1         2.1283
- 1.0   4     h1    c4    c4    n2=        1.0910
- 1.0   4     c4    c4    h1    n2=        2.7530
- 1.0   4     h1    c4    h1    n2=        1.7680
- 1.0   4     c4    c4    n2=   h1        -1.3060
- 1.0   4     h1    c4    n2=   h1        -2.9470
- 1.0   7     h1    c4    c3'   o2         4.7955
- 1.0   7     c3'   c4    h1    h1        -1.7653
- 1.0   11    h1    c4    c3'   h1         0.0
- 1.0   10    h1    c4    h1    si4        0.0000
- 1.0   10    h1    c4    si4   h1         2.2050
- 1.0   10    c4    si4   c4    h1         3.3827
- 1.0   10    c4    si4   c4    si4        1.3465
- 1.0   10    h1    si4   c4    h1         4.6809
- 1.0   10    si4   si4   c4    si4       -5.6849
- 1.0   10    c4    si4   h1    c4         2.7963
- 1.0   10    c4    si4   h1    h1         4.4559
- 1.0   10    c4    si4   h1    si4        3.4758
- 1.0   10    h1    si4   h1    h1         2.0665
- 1.0   10    si4   si4   h1    si4        3.4924
- 1.0   10    c4    si4   si4   c4         2.0805
- 1.0   10    c4    si4   si4   h1        -2.9623
- 1.0   10    c4    si4   si4   si4        4.5272
- 1.0   10    h1    si4   si4   h1         1.6082
- 1.0   10    si4   si4   si4   h1         4.1996
-
-
-#angle-angle-torsion_1     compass
-
->  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-
-!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
-!---- ---    ----  ----  ----  ----    --------------
- 1.0   1     c3a   c3a   c3a   c3a        0.0000
- 1.0   1     c3a   c3a   c3a   c4       -14.4097
- 1.0   1     c3a   c3a   c3a   h1        -4.8141
- 1.0   1     c4    c3a   c3a   h1         4.4444
- 1.0   1     h1    c3a   c3a   h1         0.3598
- 1.0   1     c3a   c3a   c4    h1        -5.8888
- 1.0   1     c4    c4    c4    c4       -22.0450
- 1.0   1     c4    c4    c4    h1       -16.1640
- 1.0   1     h1    c4    c4    h1       -12.5640
- 1.0   3     c3a   c3a   c3a   o2       -21.0247
- 1.0   3     h1    c3a   c3a   o2         4.2296
- 1.0   3     c3a   c3a   o2    h1        -4.6072
- 1.0   3     c4    c4    c4    o2       -29.0420
- 1.0   3     h1    c4    c4    o2       -20.2006
- 1.0   3     o2    c4    c4    o2       -14.0484
- 1.0   3     c4    c4    o2    c4       -19.0059
- 1.0   3     c4    c4    o2    h1       -12.1038
- 1.0   3     h1    c4    o2    c4       -16.4438
- 1.0   3     h1    c4    o2    h1       -10.5093
- 1.0   4     c4    c4    c4    n2=        0.0000
- 1.0   4     h1    c4    c4    n2=      -27.5060
- 1.0   4     c4    c4    n2=   h1        -8.8980
- 1.0   4     h1    c4    n2=   h1        -9.6280
- 1.0   4     h1    c4    p4=   c4       -25.5460
- 1.0   4     h1    c4    p4=   h1       -16.0180
- 1.0   4     h1    c4    p4=   n2=      -19.9340
- 1.0   4     h1    n2=   p4=   c4       -11.1020
- 1.0   4     h1    n2=   p4=   h1        -3.7880
- 1.0   6     c3a   c3a   c3a   n3o      -34.9681
- 1.0   6     h1    c3a   c3a   n3o        2.1508
- 1.0   6     c3a   c3a   n3o   o1=      -18.0436
- 1.0   6     h1    c4    n3o   o1=      -16.2615
- 1.0   7     o1=   c3'   n3m   c3'       -3.3556
- 1.0   7     c4    c4    o2    c3'      -15.7082
- 1.0   7     h1    c4    o2    c3'      -13.1500
- 1.0   7     c4    c3'   o2    c4       -12.2070
- 1.0   7     o1=   c3'   o2    c4       -32.9368
- 1.0   7     o1=   c3'   c4    h1       -23.1923
- 1.0   7     o2    c3'   c4    h1       -13.9734
- 1.0   10    c4    si4   c4    h1       -17.5802
- 1.0   10    h1    si4   c4    h1       -12.9341
- 1.0   10    h1    c4    si4   si4      -13.3679
- 1.0   10    c4    si4   si4   h1       -16.9141
- 1.0   10    h1    si4   si4   h1       -10.8232
- 1.0   10    h1    si4   si4   si4      -12.2900
-
-
-#nonbond(9-6)     compass
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where    r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
->        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
->                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@combination sixth-power
-@type r-eps
-
-!Ver  Ref     I          r          eps 
-!---- ---    ----    ---------   ---------
- 1.0   1     c3a        3.9150      0.0680
- 1.0   1     c4         3.8540      0.0620
- 1.0   1     c43        3.8540      0.0400
- 1.0   1     c44        3.8540      0.0200
- 1.0   1     h1         2.8780      0.0230
- 1.0   2     o2z        3.3000      0.0800
- 1.0   2     si4        4.4050      0.1980
- 1.0   2     si4c       4.2900      0.1310
- 1.0   3     c4o        3.8150      0.0680
- 1.0   3     h1o        1.0870      0.0080
- 1.0   3     o2         3.3000      0.0800
- 1.0   3     o2e        3.3000      0.1200
- 1.0   3     o2h        3.5800      0.0960
- 1.0   4     n2=        3.8300      0.0960
- 1.0   4     p4=        4.2950      0.0650
- 1.0   5     he         2.9000      0.0050
- 1.0   5     ne         3.2000      0.0550
- 1.0   5     ar         3.8800      0.2000
- 1.0   5     kr         4.3000      0.2800
- 1.0   5     xe         4.2600      0.3900
- 1.0   5     h1h        1.4210      0.0216
- 1.0   5     n1n        3.8008      0.0598
- 1.0   5     c1o        4.0120      0.0530
- 1.0   5     o1o        3.4758      0.0780
- 1.0   5     o1c        3.6020      0.0850
- 1.0   5     n1o        3.4600      0.1280
- 1.0   5     o1n        3.3000      0.1560
- 1.0   5     c2=        3.9150      0.0680
- 1.0   5     s2=        4.0470      0.1250
- 1.0   5     n2o        3.5290      0.3330
- 1.0   5     o1=        3.4300      0.1920
- 1.0   5     o1=*       3.3600      0.0670
- 1.0   5     s1=        4.0070      0.3130
- 1.0   6     n3o        3.7600      0.0480
- 1.0   6     o12        3.4000      0.0480
- 1.0   6     o2n        3.6500      0.2000
- 1.0   7     c3'        3.9000      0.0640
- 1.0   7     n3m        3.7200      0.1500
- 1.0   7     o2s        3.3000      0.0960
- 1.1   8     c4o        3.8700      0.0748
- 1.1   8     c41o       3.8700      0.1080
- 1.1   8     c43o       3.6700      0.0498
- 1.0   9     c4z        3.6500      0.0800
- 1.0   9     n1z        3.5200      0.0850
- 1.0   9     n2t        3.3000      0.0500
- 1.0   9     n2z        3.4000      0.1200
-
-
-#bond_increments     compass
-
-!Ver  Ref     I     J       DeltaIJ     DeltaJI
-!---- ---    ----  ----     -------     -------
- 1.0   1     c3a   c3a       0.0000      0.0000
- 1.0   1     c3a   c4        0.0000      0.0000
- 1.0   1     c3a   h1       -0.1268      0.1268
- 1.0   1     c4    c4        0.0000      0.0000
- 1.0   1     c4    h1       -0.0530      0.0530
- 1.0   2     o2z   si4      -0.2225      0.2225
- 1.0   3     c3a   o2e       0.0420     -0.0420
- 1.0   3     c3a   o2h       0.0420     -0.0420
- 1.0   3     c4    o2e       0.1600     -0.1600
- 1.0   3     c4    o2h       0.1600     -0.1600
- 1.0   3     h1    o2        0.4200     -0.4200
- 1.0   3     h1    o2h       0.4200     -0.4200
- 1.0   4     c3a   n2=       0.1990     -0.1990
- 1.0   4     c3a   p4=      -0.0600      0.0600
- 1.0   4     c4    n2=       0.3450     -0.3450
- 1.0   4     c4    p4=      -0.0500      0.0500
- 1.0   4     cl1p  p4=      -0.1200      0.1200
- 1.0   4     f1p   p4=      -0.1800      0.1800
- 1.0   4     h1    n2=       0.3280     -0.3280
- 1.0   4     h1    p4=      -0.0500      0.0500
- 1.0   4     n2=   n2=       0.0000      0.0000
- 1.0   4     n2=   n3        0.0250     -0.0250
- 1.0   4     n2=   o2       -0.0430      0.0430
- 1.0   4     n2=   p4=      -0.3500      0.3500
- 1.0   4     n3    p4=      -0.1200      0.1200
- 1.0   4     o2    p4=      -0.1400      0.1400
- 1.0   5     c1o   o1c      -0.0203      0.0203
- 1.0   5     c2=   o1=       0.4000     -0.4000
- 1.0   5     c2=   s1=       0.0258     -0.0258
- 1.0   5     n2o   o1=       0.0730     -0.0730
- 1.0   5     h1h   h1h       0.0000      0.0000
- 1.0   5     n1n   n1n       0.0000      0.0000
- 1.0   5     n1o   o1n       0.0288     -0.0288
- 1.0   5     o1=   s2=      -0.2351      0.2351
- 1.0   5     o1o   o1o       0.0000      0.0000
- 1.0   6     c3a   n3o       0.2390     -0.2390
- 1.0   6     c4    n3o       0.2100     -0.2100
- 1.0   6     c4    o2n       0.3170     -0.3170
- 1.0   6     h1    n3o       0.1880     -0.1880
- 1.0   6     n3o   o1=       0.4280     -0.4280
- 1.0   6     n3o   o2n       0.0010     -0.0010
- 1.0   7     c3'   o2e       0.1120     -0.1120
- 1.0   7     c3'   c4        0.0000      0.0000
- 1.0   7     c3'   o1=       0.4500     -0.4500
- 1.0   7     c3'   c3a       0.0350     -0.0350
- 1.0   7     c3'   n3m       0.0000      0.0000
- 1.0   7     c3a   n3m       0.0950     -0.0950
- 1.1   8     h1    o2h       0.4100     -0.4100
- 1.0   9     n2z   c4       -0.3110      0.3110
- 1.0   9     n2z   h1       -0.3350      0.3350
- 1.0   9     n2t   n1t       0.3860     -0.3860
- 1.0   9     n2t   n2z       0.2470     -0.2470
- 1.0   10    c3a   si4      -0.1170      0.1170
- 1.0   10    c4    si4      -0.1350      0.1350
- 1.0   10    h1    si4      -0.1260      0.1260
-
-#templates compass
-
-type: ?
-  ! anything	
-  template: (>*)
-end_type
-
-type: ar
-  ! Argon atom
-  template: (>Ar)
-end_type
-
-type:c1o
-  ! Carbon in CO
-  template: [>C[~O]]
-end_type
-
-type:c2=
-  ! Carbon in =C= (e.g. CO2, CS2)
-  template: [>C[~*][~*]]
-end_type
-
-type:c3'
-    ! Carbonyl carbon [one polar substituent such as O,N]
-    ! e.g. amide, acid and ester
-    template: (>C (~O) (~*) (~*))
-    atom_test:1
-        hybridization:sp2
-    end_test
-    atom_test:3
-        allowed_elements: C, H
-    end_test
-    atom_test:4
-        allowed_elements: O, N
-    end_test
-end_type
-
-type:c3a
-  ! SP2 aromatic carbon
-  template:(>C(~*)(~*)(~*))
-  atom_test:1
-    hybridization: SP2
-    aromaticity:AROMATIC
-  end_test
-end_type
-
-type:c3a
-  ! Transferred from pcff - may not be required.
-  ! This is used for aromatic carbons that fail the aromaticity test because
-  ! the current ring checker is too lame to figure on a ring with more than
-  ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
-  ! with the above 'c3a' definition. This can be removed when the ring checker
-  ! is made more robust.
-  template: [>C(-*)(:*)(:*)]
-  atom_test:1
-    hybridization:SP2
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type:c4
-  ! generic SP3 carbon
-  template: (>C(-*)(-*)(-*)(-*))
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type:c41o
-  ! Carbon, sp3, in methanol (and dimethyl ether?)
-  template: [>C(-O(-*))(-H)(-H)(-H)]
-  atom_test:1
-        hybridization:SP3
-  end_test
-  atom_test:3
-    allowed_elements:C,H
-end_type
-
-type: c43
-  ! sp3 carbon with 1 h and 3 heavy atoms
-  template: (>C(-H)(-*)(-*)(-*))
-  atom_test:1
-        hybridization:SP3
-  atom_test:3
-    disallowed_elements:H
-  atom_test:4
-    disallowed_elements:H
-  atom_test:5
-    disallowed_elements:H
-  end_test
-end_type
-
-type:c43o
-  ! Carbon, sp3, in secondary alcohols
-  template: [>C(-O(-H))(-H)(-C)(-C)]
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type: c44
-  ! sp3 carbon with four heavy atoms attached
-  template: (>C(-*)(-*)(-*)(-*))
-  atom_test:1
-        hybridization:SP3
-  atom_test:2
-    disallowed_elements:H
-  atom_test:3
-    disallowed_elements:H
-  atom_test:4
-    disallowed_elements:H
-  atom_test:5
-    disallowed_elements:H
-  end_test
-end_type
-
-type: c4o
-  ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
-  template: (>C(-O)(-*)(-*)(-*))
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type: c4z
-  ! Carbon, sp3, bonded to -N3 (azides)
-  template: (>C(-N(~N(~N)))(-*)(-*)(-*))
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type:h1
-  ! nonpolar hydrogen 
-  template: (>H (-*) )
-  atom_test:2
-    allowed_elements:C,Si
-  end_test
-end_type
-
-type:h1h
-  ! Hydrogen in H2
-  template: [>H[-H]]
-end_type
-
-type:h1o
-  ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
-  template: (>H(-*))
-  atom_test:2
-    allowed_elements:O,N,F
-  end_test
-end_type
-
-type: he
-  ! Helium atom
-  template: (>He)
-end_type
-
-type: kr
-  ! Krypton atom
-  template: (>Kr)
-end_type
-
-type:n1n
-  ! Nitrogen in N2
-  template: [>N[~N]]
-end_type
-
-type:n1o
-  ! Nitrogen in NO
-  template: [>N[~O]]
-end_type
-
-type:n1z
-  ! Nitrogen, terminal atom in -N3
-  template: [>N[~N[~N(~*)]]]
-end_type
-
-type:n2=
-  ! Nitrogen (in phosphazenes, or generic???)
-  template: [>N(~*)(~*)]
-end_type
-
-type:n2o
-  ! Nitrogen in NO2
-  template: [>N[~O][~O]]
-end_type
-
-type:n2t
-  ! Nitrogen, central atom in -N3
-  template: [>N[~N][~N(~*)]]
-end_type
-
-type:n2z
-  ! Nitrogen, first atom in -N3
-  template: (>N[~N[~N]](~*))
-end_type
-
-type: n3m
-  ! sp3 nitrogen in amides without hydrogen
-  template: (>N(-C[=O])(-C)(-C))
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type: n3o
-  ! Nitrogen in nitro group
-  template: (>N[~O][~O](~O(~C)))
-end_type
-
-type: ne
-  ! Neon atom
-  template: (>Ne)
-end_type
-
-type:o1=
-  ! Oxygen in NO2 and SO2 [and carbonyl]
-  template: (>O(~*))
-  atom_test:2
-    allowed_elements:N,S,C
-  end_test
-end_type
-
-type:o1=*
-  ! Oxygen in CO2
-  template: [>O[~C[~O]]]
-end_type
-
-type:o12
-  ! Oxygen in nitro group -NO2
-  template: [>O[~N[~O](~*)]]
-end_type
-
-type:o1c
-  ! Oxygen in CO
-  template: [>O[~C]]
-end_type
-
-type:o1n
-  ! Oxygen in NO
-  template: [>O[~N]]
-end_type
-
-type:o1o
-  ! Oxygen in O2
-  template: [>O[~O]]
-end_type
-
-type:o2
-  ! Generic oxygen with two bonds attached
-  template: [>O(~*)(~*)]
-end_type
-
-type:o2e
-  ! Ether oxygen
-  template: [>O(-C)(-C)]
-   atom_test: 1
-       aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:o2h
-  ! Hydroxyl oxygen
-  template: (>O[-H](~*))
-end_type
-
-type:o2n
-  ! Oxygen in nitrates
-  template: (>O[~N[~O][~O]](~C))
-end_type
-
-type:o2s
-  ! Ester oxygen
-  template: (>O[~C[~O](~*)](~C))
-end_type
-
-type: o2z
-   ! Oxygen in siloxanes and zeolites
-   template: (>O(-Si)(-*) )
-   atom_test: 3
-       allowed_elements: Si, H 
-   end_test
-end_type
-
-type: p4=
-   ! Phosphorous [in phosphazenes]
-   template: (>P(~*)(~*)(~*)(~*))
-end_type
-
-type:s1=
-  ! Sulfur in CS2
-  template: [>S[~C[~S]]]
-end_type
-
-type:s2=
-  ! Sulfur in SO2
-  template: [>S[~O][~O]]
-end_type
-
-type: si4
-   ! Generic silicon with four bonds attached
-   template: (>Si(-*)(-*)(-*)(-*))
-end_type
-
-type: si4c
-   ! A subset of si4, non-hydrogen atom attached [siloxanes??]
-   template: (>Si(-O)(-*)(-*)(-*))
-   atom_test: 3
-       allowed_elements: O, C
-   end_test
-   atom_test: 4
-       allowed_elements: O, C
-   end_test
-   atom_test: 5
-       allowed_elements: O, C
-   end_test
-end_type
-
-type: xe
-  ! Xenon atom
-  template: (>Xe)
-end_type
-
-precedence:
-(?
-  (ar)
-  (c1o)
-  (c2=)
-  (c3a) (c3')
-  (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
-  (h1) (h1h) (h1o)
-  (he)
-  (kr)
-  (n1n) (n1o) (n1z)
-  (n2= (n2o) (n2t) (n2z) )
-  (n3m) (n3o)
-  (ne)
-  (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
-  (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
-  (p4=)
-  (s1=)
-  (s2=)
-  (si4 (si4c) )
-  (xe)
-)
-end_precedence
-
-
-
-#reference 1
-@Author tester
-@Date 01-Jun-09
-Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
-
-This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
-we neither support this version, nor make any warranty as to the correctness of the parameters.
-We have checked the numbers against the literature, but of course there may still be errors,
-including errors of interpretation. Also, the current version of COMPASS may well be different 
-that that originally published.
-
-If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
-
-#reference 2
-@Author tester
-@Date 27-Jun-09
-Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
-
-#reference 3
-@Author tester
-@Date 27-Jun-09
-Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
-
-#reference 4
-@Author tester
-@Date 30-Jun-09
-Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
-
-#reference 5
-@Author tester
-@Date 28-Jun-09
-Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
-
-#reference 6
-@Author tester
-@Date 29-Jun-09
-Parameters for nitrate esters from JPC B104, 2477-89 (2000)
-
-#reference 7
-@Author tester
-@Date 30-Jun-09
-Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
-
-#reference 8
-@Author tester
-@Date 30-Jun-09
-Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
-
-#reference 9
-@Author tester
-@Date 30-Jun-09
-Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
-
-#reference 10
-@Author tester
-@Date 02-Jul-09
-Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_published.lt b/tools/moltemplate/moltemplate/force_fields/compass_published.lt
deleted file mode 100644
index 3ec7595f28..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/compass_published.lt
+++ /dev/null
@@ -1,4148 +0,0 @@
-# This file was generated automatically using:
-#   msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt
-
-#   This is an incomplete version of the COMPASS force field based on available
-# public sources.  Parameters for common atoms and many groups are missing
-# (for example, sp2 carbons and the NH2 amine group).  The commercial version
-#  of COMPASS is much larger and presumably includes more up to date
-# parameters and parameters for a wider range of atom types and molecule types.
-# (However files containing those force field parameters have not been publicly
-# disclosed.)  We would like to thank Materials Design Inc. for collecting
-# these force field parameters and making them publicly available.
-
-# USAGE: You can create molecules using this force-field this way:
-#
-# MyMolecule inherits COMPASS {
-#  # atom-id  mol-id atom-type charge    X        Y        Z
-#  write('Data Atoms') {
-#    $atom:C1  $mol @atom:c4  0.00  -0.6695    0.000000  0.000000
-#    $atom:H11 $mol @atom:h1  0.00  -1.234217 -0.854458  0.000000
-#         :              :     :      :         :         :
-#   }
-# }
-#
-# You can omit the atom charge in your molecule definition.
-# (Partial charges will be assigned later according to the force field rules.)
-# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls
-# on the user.  You must select the type of each atom in the molecule carefully
-# by looking at the description in the "Data Masses" section of this file
-# (see below), and looking for a reasonable match. If your simulation is
-# non-neutral, or moltemplate complains that you have missing bond, angle, or
-# dihedral types, this means at least one of your atom types is incorrect.
-
-
-
-COMPASS {
-
-
-  #        AtomType    Mass     # "Description" (version, reference)
-
-  write_once("Data Masses") {
-    @atom:ar 39.944  # Ar, "argon" (ver=1.0, ref=5)
-    @atom:c3a 12.01115  # C, "aromatic carbon" (ver=1.0, ref=1)
-    @atom:c1o 12.01115  # C, "carbon in CO" (ver=1.0, ref=5)
-    @atom:c2= 12.01115  # C, "carbon in CO2 and CS2" (ver=1.0, ref=5)
-    @atom:c3prime 12.01115  # C, "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7)
-    @atom:c4 12.01115  # C, "generic sp3 carbon" (ver=1.0, ref=1)
-    @atom:c41o 12.01115  # C, "carbon, sp3, in methanol" (ver=1.0, ref=8)
-    @atom:c43o 12.01115  # C, "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8)
-    @atom:c43 12.01115  # C, "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1)
-    @atom:c44 12.01115  # C, "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1)
-    @atom:c4o 12.01115  # C, "alpha carbon" (ver=1.0, ref=3)
-    @atom:c4z 12.01115  # C, "carbon, sp3, bonded to -N3" (ver=1.0, ref=9)
-    @atom:h1 1.00797  # H, "nonpolar hydrogen" (ver=1.0, ref=1)
-    @atom:h1h 1.00797  # H, "hydrogen in H2" (ver=1.0, ref=5)
-    @atom:h1o 1.00797  # H, "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3)
-    @atom:he 4.003  # He, "helium" (ver=1.0, ref=5)
-    @atom:kr 83.8  # Kr, "krypton" (ver=1.0, ref=5)
-    @atom:n1n 14.0067  # N, "nitrogen in N2" (ver=1.0, ref=5)
-    @atom:n1o 14.0067  # N, "nitrogen in NO" (ver=1.0, ref=5)
-    @atom:n1z 14.0067  # N, "nitrogen, terminal atom in -N3" (ver=1.0, ref=5)
-    @atom:n2= 14.0067  # N, "nitrogen" (ver=1.0, ref=4)
-    @atom:n2o 14.0067  # N, "nitrogen in NO2" (ver=1.0, ref=5)
-    @atom:n2t 14.0067  # N, "nitrogen, central atom in -N3" (ver=1.0, ref=9)
-    @atom:n2z 14.0067  # N, "nitrogen, first atom in -N3" (ver=1.0, ref=9)
-    @atom:n3m 14.0067  # N, "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7)
-    @atom:n3o 14.0067  # N, "nitrogen in nitro group" (ver=1.0, ref=6)
-    @atom:ne 20.183  # Ne, "neon" (ver=1.0, ref=5)
-    @atom:o1= 15.9994  # O, "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5)
-    @atom:o1=star 15.9994  # O, "oxygen in CO2" (ver=1.0, ref=5)
-    @atom:o12 15.9994  # O, "oxygen in nitro group (-NO2)" (ver=1.0, ref=6)
-    @atom:o1c 15.9994  # O, "oxygen in CO" (ver=1.0, ref=5)
-    @atom:o1n 15.9994  # O, "oxygen in NO" (ver=1.0, ref=5)
-    @atom:o1o 15.9994  # O, "oxygen in O2" (ver=1.0, ref=5)
-    @atom:o2 15.9994  # O, "generic oxygen with two bonds attached" (ver=1.0, ref=2)
-    @atom:o2e 15.9994  # O, "ether oxygen" (ver=1.0, ref=3)
-    @atom:o2h 15.9994  # O, "hydroxyl oxygen" (ver=1.0, ref=3)
-    @atom:o2n 15.9994  # O, "oxygen in nitrates" (ver=1.0, ref=6)
-    @atom:o2s 15.9994  # O, "ester oxygen" (ver=1.0, ref=7)
-    @atom:o2z 15.9994  # O, "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2)
-    @atom:p4= 30.9738  # P, "phosphorous" (ver=1.0, ref=4)
-    @atom:s1= 32.064  # S, "sulfur in CS2" (ver=1.0, ref=5)
-    @atom:s2= 32.064  # S, "sulfur in SO2" (ver=1.0, ref=5)
-    @atom:si4 28.086  # Si, "generic silicon with four bonds attached" (ver=1.0, ref=2)
-    @atom:si4c 28.086  # Si, "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2)
-    @atom:xe 131.3  # Xe, "xenon" (ver=1.0, ref=5)
-  } #(end of atom masses)
-
-
-  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
-  #   Each type of atom has a separate ID used for looking up bond parameters
-  #   and a separate ID for looking up 3-body angle interaction parameters
-  #   and a separate ID for looking up 4-body dihedral interaction parameters
-  #   and a separate ID for looking up 4-body improper interaction parameters
-  #   The complete @atom type name includes ALL of these ID numbers.  There's
-  #   no need to force the end-user to type the complete name of each atom.
-  #   The "replace" command used below informs moltemplate that the short
-  #   @atom names we have been using abovee are equivalent to the complete
-  #   @atom names used below:
-
-  replace{ @atom:ar @atom:ar,par,bar,aar,dar,iar }
-  replace{ @atom:c3a @atom:c3a,pc3a,bc3a,ac3a,dc3a,ic3a }
-  replace{ @atom:c1o @atom:c1o,pc1o,bc1o,ac1o,dc1o,ic1o }
-  replace{ @atom:c2= @atom:c2=,pc2=,bc2=,ac2=,dc2=,ic2= }
-  replace{ @atom:c3prime @atom:c3prime,pc3prime,bc3prime,ac3prime,dc3prime,ic3prime }
-  replace{ @atom:c4 @atom:c4,pc4,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c41o @atom:c41o,pc41o,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c43o @atom:c43o,pc43o,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c43 @atom:c43,pc43,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c44 @atom:c44,pc44,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c4o @atom:c4o,pc4o,bc4,ac4,dc4,ic4 }
-  replace{ @atom:c4z @atom:c4z,pc4z,bc4,ac4,dc4,ic4 }
-  replace{ @atom:h1 @atom:h1,ph1,bh1,ah1,dh1,ih1 }
-  replace{ @atom:h1h @atom:h1h,ph1h,bh1h,ah1,dh1,ih1 }
-  replace{ @atom:h1o @atom:h1o,ph1o,bh1,ah1,dh1,ih1 }
-  replace{ @atom:he @atom:he,phe,bhe,ahe,dhe,ihe }
-  replace{ @atom:kr @atom:kr,pkr,bkr,akr,dkr,ikr }
-  replace{ @atom:n1n @atom:n1n,pn1n,bn1n,an1n,dn1n,in1n }
-  replace{ @atom:n1o @atom:n1o,pn1o,bn1o,an1o,dn1o,in1o }
-  replace{ @atom:n1z @atom:n1z,pn1z,bn1t,an1t,dn1t,in1t }
-  replace{ @atom:n2= @atom:n2=,pn2=,bn2=,an2=,dn2=,in2= }
-  replace{ @atom:n2o @atom:n2o,pn2o,bn2o,an2o,dn2o,in2o }
-  replace{ @atom:n2t @atom:n2t,pn2t,bn2t,an2t,dn2t,in2t }
-  replace{ @atom:n2z @atom:n2z,pn2z,bn2z,an2z,dn2z,in2z }
-  replace{ @atom:n3m @atom:n3m,pn3m,bn3m,an3m,dn3m,in3m }
-  replace{ @atom:n3o @atom:n3o,pn3o,bn3o,an3o,dn3o,in3o }
-  replace{ @atom:ne @atom:ne,pne,bne,ane,dne,ine }
-  replace{ @atom:o1= @atom:o1=,po1=,bo1=,ao1=,do1=,io1= }
-  replace{ @atom:o1=star @atom:o1=star,po1=star,bo1=,ao1=,do1=,io1= }
-  replace{ @atom:o12 @atom:o12,po12,bo1=,ao1=,do1=,io1= }
-  replace{ @atom:o1c @atom:o1c,po1c,bo1c,ao1c,do1c,io1c }
-  replace{ @atom:o1n @atom:o1n,po1n,bo1n,ao1n,do1n,io1n }
-  replace{ @atom:o1o @atom:o1o,po1o,bo1o,ao1o,do1o,io1o }
-  replace{ @atom:o2 @atom:o2,po2,bo2,ao2,do2,io2 }
-  replace{ @atom:o2e @atom:o2e,po2e,bo2e,ao2,do2,io2 }
-  replace{ @atom:o2h @atom:o2h,po2h,bo2h,ao2,do2,io2 }
-  replace{ @atom:o2n @atom:o2n,po2n,bo2n,ao2n,do2,io2 }
-  replace{ @atom:o2s @atom:o2s,po2s,bo2e,ao2,do2,io2 }
-  replace{ @atom:o2z @atom:o2z,po2z,bo2z,ao2z,do2z,io2z }
-  replace{ @atom:p4= @atom:p4=,pp4=,bp4=,ap4=,dp4=,ip4= }
-  replace{ @atom:s1= @atom:s1=,ps1=,bs1=,as1=,ds1=,is1= }
-  replace{ @atom:s2= @atom:s2=,ps2=,bs2=,as2=,ds2=,is2= }
-  replace{ @atom:si4 @atom:si4,psi4,bsi4,asi4,dsi4,isi4 }
-  replace{ @atom:si4c @atom:si4c,psi4c,bsi4,asi4,dsi4,isi4 }
-  replace{ @atom:xe @atom:xe,pxe,bxe,axe,dxe,ixe }
-
-
-
-
-  # --------------- Non-Bonded Interactions: ---------------------
-  # Syntax:
-  # pair_coeff    AtomType1    AtomType2   pair_style_name  parameters...
-
-  write_once("In Settings") {
-    pair_coeff @atom:*,pc3a,b*,a*,d*,i* @atom:*,pc3a,b*,a*,d*,i*  lj/class2/coul/long  0.0680 3.9150  # (ver=1.0, ref=1)
-    pair_coeff @atom:*,pc4,b*,a*,d*,i* @atom:*,pc4,b*,a*,d*,i*  lj/class2/coul/long  0.0620 3.8540  # (ver=1.0, ref=1)
-    pair_coeff @atom:*,pc43,b*,a*,d*,i* @atom:*,pc43,b*,a*,d*,i*  lj/class2/coul/long  0.0400 3.8540  # (ver=1.0, ref=1)
-    pair_coeff @atom:*,pc44,b*,a*,d*,i* @atom:*,pc44,b*,a*,d*,i*  lj/class2/coul/long  0.0200 3.8540  # (ver=1.0, ref=1)
-    pair_coeff @atom:*,ph1,b*,a*,d*,i* @atom:*,ph1,b*,a*,d*,i*  lj/class2/coul/long  0.0230 2.8780  # (ver=1.0, ref=1)
-    pair_coeff @atom:*,po2z,b*,a*,d*,i* @atom:*,po2z,b*,a*,d*,i*  lj/class2/coul/long  0.0800 3.3000  # (ver=1.0, ref=2)
-    pair_coeff @atom:*,psi4,b*,a*,d*,i* @atom:*,psi4,b*,a*,d*,i*  lj/class2/coul/long  0.1980 4.4050  # (ver=1.0, ref=2)
-    pair_coeff @atom:*,psi4c,b*,a*,d*,i* @atom:*,psi4c,b*,a*,d*,i*  lj/class2/coul/long  0.1310 4.2900  # (ver=1.0, ref=2)
-    pair_coeff @atom:*,pc4o,b*,a*,d*,i* @atom:*,pc4o,b*,a*,d*,i*  lj/class2/coul/long  0.0748 3.8700  # (ver=1.1, ref=8)
-    pair_coeff @atom:*,ph1o,b*,a*,d*,i* @atom:*,ph1o,b*,a*,d*,i*  lj/class2/coul/long  0.0080 1.0870  # (ver=1.0, ref=3)
-    pair_coeff @atom:*,po2,b*,a*,d*,i* @atom:*,po2,b*,a*,d*,i*  lj/class2/coul/long  0.0800 3.3000  # (ver=1.0, ref=3)
-    pair_coeff @atom:*,po2e,b*,a*,d*,i* @atom:*,po2e,b*,a*,d*,i*  lj/class2/coul/long  0.1200 3.3000  # (ver=1.0, ref=3)
-    pair_coeff @atom:*,po2h,b*,a*,d*,i* @atom:*,po2h,b*,a*,d*,i*  lj/class2/coul/long  0.0960 3.5800  # (ver=1.0, ref=3)
-    pair_coeff @atom:*,pn2=,b*,a*,d*,i* @atom:*,pn2=,b*,a*,d*,i*  lj/class2/coul/long  0.0960 3.8300  # (ver=1.0, ref=4)
-    pair_coeff @atom:*,pp4=,b*,a*,d*,i* @atom:*,pp4=,b*,a*,d*,i*  lj/class2/coul/long  0.0650 4.2950  # (ver=1.0, ref=4)
-    pair_coeff @atom:*,phe,b*,a*,d*,i* @atom:*,phe,b*,a*,d*,i*  lj/class2/coul/long  0.0050 2.9000  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pne,b*,a*,d*,i* @atom:*,pne,b*,a*,d*,i*  lj/class2/coul/long  0.0550 3.2000  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,par,b*,a*,d*,i* @atom:*,par,b*,a*,d*,i*  lj/class2/coul/long  0.2000 3.8800  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pkr,b*,a*,d*,i* @atom:*,pkr,b*,a*,d*,i*  lj/class2/coul/long  0.2800 4.3000  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pxe,b*,a*,d*,i* @atom:*,pxe,b*,a*,d*,i*  lj/class2/coul/long  0.3900 4.2600  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,ph1h,b*,a*,d*,i* @atom:*,ph1h,b*,a*,d*,i*  lj/class2/coul/long  0.0216 1.4210  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pn1n,b*,a*,d*,i* @atom:*,pn1n,b*,a*,d*,i*  lj/class2/coul/long  0.0598 3.8008  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pc1o,b*,a*,d*,i* @atom:*,pc1o,b*,a*,d*,i*  lj/class2/coul/long  0.0530 4.0120  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,po1o,b*,a*,d*,i* @atom:*,po1o,b*,a*,d*,i*  lj/class2/coul/long  0.0780 3.4758  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,po1c,b*,a*,d*,i* @atom:*,po1c,b*,a*,d*,i*  lj/class2/coul/long  0.0850 3.6020  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pn1o,b*,a*,d*,i* @atom:*,pn1o,b*,a*,d*,i*  lj/class2/coul/long  0.1280 3.4600  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,po1n,b*,a*,d*,i* @atom:*,po1n,b*,a*,d*,i*  lj/class2/coul/long  0.1560 3.3000  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pc2=,b*,a*,d*,i* @atom:*,pc2=,b*,a*,d*,i*  lj/class2/coul/long  0.0680 3.9150  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,ps2=,b*,a*,d*,i* @atom:*,ps2=,b*,a*,d*,i*  lj/class2/coul/long  0.1250 4.0470  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pn2o,b*,a*,d*,i* @atom:*,pn2o,b*,a*,d*,i*  lj/class2/coul/long  0.3330 3.5290  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,po1=,b*,a*,d*,i* @atom:*,po1=,b*,a*,d*,i*  lj/class2/coul/long  0.1920 3.4300  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,po1=star,b*,a*,d*,i* @atom:*,po1=star,b*,a*,d*,i*  lj/class2/coul/long  0.0670 3.3600  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,ps1=,b*,a*,d*,i* @atom:*,ps1=,b*,a*,d*,i*  lj/class2/coul/long  0.3130 4.0070  # (ver=1.0, ref=5)
-    pair_coeff @atom:*,pn3o,b*,a*,d*,i* @atom:*,pn3o,b*,a*,d*,i*  lj/class2/coul/long  0.0480 3.7600  # (ver=1.0, ref=6)
-    pair_coeff @atom:*,po12,b*,a*,d*,i* @atom:*,po12,b*,a*,d*,i*  lj/class2/coul/long  0.0480 3.4000  # (ver=1.0, ref=6)
-    pair_coeff @atom:*,po2n,b*,a*,d*,i* @atom:*,po2n,b*,a*,d*,i*  lj/class2/coul/long  0.2000 3.6500  # (ver=1.0, ref=6)
-    pair_coeff @atom:*,pc3prime,b*,a*,d*,i* @atom:*,pc3prime,b*,a*,d*,i*  lj/class2/coul/long  0.0640 3.9000  # (ver=1.0, ref=7)
-    pair_coeff @atom:*,pn3m,b*,a*,d*,i* @atom:*,pn3m,b*,a*,d*,i*  lj/class2/coul/long  0.1500 3.7200  # (ver=1.0, ref=7)
-    pair_coeff @atom:*,po2s,b*,a*,d*,i* @atom:*,po2s,b*,a*,d*,i*  lj/class2/coul/long  0.0960 3.3000  # (ver=1.0, ref=7)
-    pair_coeff @atom:*,pc41o,b*,a*,d*,i* @atom:*,pc41o,b*,a*,d*,i*  lj/class2/coul/long  0.1080 3.8700  # (ver=1.1, ref=8)
-    pair_coeff @atom:*,pc43o,b*,a*,d*,i* @atom:*,pc43o,b*,a*,d*,i*  lj/class2/coul/long  0.0498 3.6700  # (ver=1.1, ref=8)
-    pair_coeff @atom:*,pc4z,b*,a*,d*,i* @atom:*,pc4z,b*,a*,d*,i*  lj/class2/coul/long  0.0800 3.6500  # (ver=1.0, ref=9)
-    pair_coeff @atom:*,pn1z,b*,a*,d*,i* @atom:*,pn1z,b*,a*,d*,i*  lj/class2/coul/long  0.0850 3.5200  # (ver=1.0, ref=9)
-    pair_coeff @atom:*,pn2t,b*,a*,d*,i* @atom:*,pn2t,b*,a*,d*,i*  lj/class2/coul/long  0.0500 3.3000  # (ver=1.0, ref=9)
-    pair_coeff @atom:*,pn2z,b*,a*,d*,i* @atom:*,pn2z,b*,a*,d*,i*  lj/class2/coul/long  0.1200 3.4000  # (ver=1.0, ref=9)
-  } #(end of pair_coeffs)
-
-
-
-  # ---------- Charge By Bond (a.k.a. "bond equivalences") ----------
-
-
-
-  write_once("Data Charge By Bond") {
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bsi4,a*,d*,i*  -0.1260 0.1260  # (ver=1.0, ref=10)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bsi4,a*,d*,i*  -0.1350 0.1350  # (ver=1.0, ref=10)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bsi4,a*,d*,i*  -0.1170 0.1170  # (ver=1.0, ref=10)
-    @atom:*,p*,bn2t,a*,d*,i*  @atom:*,p*,bn2z,a*,d*,i*  0.2470 -0.2470  # (ver=1.0, ref=9)
-    @atom:*,p*,bn1t,a*,d*,i*  @atom:*,p*,bn2t,a*,d*,i*  -0.3860 0.3860  # (ver=1.0, ref=9)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bn2z,a*,d*,i*  0.3350 -0.3350  # (ver=1.0, ref=9)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bn2z,a*,d*,i*  0.3110 -0.3110  # (ver=1.0, ref=9)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bn3m,a*,d*,i*  0.0950 -0.0950  # (ver=1.0, ref=7)
-    @atom:*,p*,bc3prime,a*,d*,i*  @atom:*,p*,bn3m,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=7)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bc3prime,a*,d*,i*  -0.0350 0.0350  # (ver=1.0, ref=7)
-    @atom:*,p*,bc3prime,a*,d*,i*  @atom:*,p*,bo1=,a*,d*,i*  0.4500 -0.4500  # (ver=1.0, ref=7)
-    @atom:*,p*,bc3prime,a*,d*,i*  @atom:*,p*,bc4,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=7)
-    @atom:*,p*,bc3prime,a*,d*,i*  @atom:*,p*,bo2e,a*,d*,i*  0.1120 -0.1120  # (ver=1.0, ref=7)
-    @atom:*,p*,bn3o,a*,d*,i*  @atom:*,p*,bo2n,a*,d*,i*  0.0010 -0.0010  # (ver=1.0, ref=6)
-    @atom:*,p*,bn3o,a*,d*,i*  @atom:*,p*,bo1=,a*,d*,i*  0.4280 -0.4280  # (ver=1.0, ref=6)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bn3o,a*,d*,i*  0.1880 -0.1880  # (ver=1.0, ref=6)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bo2n,a*,d*,i*  0.3170 -0.3170  # (ver=1.0, ref=6)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bn3o,a*,d*,i*  0.2100 -0.2100  # (ver=1.0, ref=6)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bn3o,a*,d*,i*  0.2390 -0.2390  # (ver=1.0, ref=6)
-    @atom:*,p*,bo1o,a*,d*,i*  @atom:*,p*,bo1o,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=5)
-    @atom:*,p*,bo1=,a*,d*,i*  @atom:*,p*,bs2=,a*,d*,i*  -0.2351 0.2351  # (ver=1.0, ref=5)
-    @atom:*,p*,bn1o,a*,d*,i*  @atom:*,p*,bo1n,a*,d*,i*  0.0288 -0.0288  # (ver=1.0, ref=5)
-    @atom:*,p*,bn1n,a*,d*,i*  @atom:*,p*,bn1n,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=5)
-    @atom:*,p*,bh1h,a*,d*,i*  @atom:*,p*,bh1h,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=5)
-    @atom:*,p*,bn2o,a*,d*,i*  @atom:*,p*,bo1=,a*,d*,i*  0.0730 -0.0730  # (ver=1.0, ref=5)
-    @atom:*,p*,bc2=,a*,d*,i*  @atom:*,p*,bs1=,a*,d*,i*  0.0258 -0.0258  # (ver=1.0, ref=5)
-    @atom:*,p*,bc2=,a*,d*,i*  @atom:*,p*,bo1=,a*,d*,i*  0.4000 -0.4000  # (ver=1.0, ref=5)
-    @atom:*,p*,bc1o,a*,d*,i*  @atom:*,p*,bo1c,a*,d*,i*  -0.0203 0.0203  # (ver=1.0, ref=5)
-    @atom:*,p*,bo2,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.1400 0.1400  # (ver=1.0, ref=4)
-    @atom:*,p*,bn3,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.1200 0.1200  # (ver=1.0, ref=4)
-    @atom:*,p*,bn2=,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.3500 0.3500  # (ver=1.0, ref=4)
-    @atom:*,p*,bn2=,a*,d*,i*  @atom:*,p*,bo2,a*,d*,i*  -0.0430 0.0430  # (ver=1.0, ref=4)
-    @atom:*,p*,bn2=,a*,d*,i*  @atom:*,p*,bn3,a*,d*,i*  0.0250 -0.0250  # (ver=1.0, ref=4)
-    @atom:*,p*,bn2=,a*,d*,i*  @atom:*,p*,bn2=,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=4)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.0500 0.0500  # (ver=1.0, ref=4)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bn2=,a*,d*,i*  0.3280 -0.3280  # (ver=1.0, ref=4)
-    @atom:*,p*,bf1p,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.1800 0.1800  # (ver=1.0, ref=4)
-    @atom:*,p*,bcl1p,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.1200 0.1200  # (ver=1.0, ref=4)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.0500 0.0500  # (ver=1.0, ref=4)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bn2=,a*,d*,i*  0.3450 -0.3450  # (ver=1.0, ref=4)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bp4=,a*,d*,i*  -0.0600 0.0600  # (ver=1.0, ref=4)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bn2=,a*,d*,i*  0.1990 -0.1990  # (ver=1.0, ref=4)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bo2,a*,d*,i*  0.4200 -0.4200  # (ver=1.0, ref=3)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bo2h,a*,d*,i*  0.1600 -0.1600  # (ver=1.0, ref=3)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bo2e,a*,d*,i*  0.1600 -0.1600  # (ver=1.0, ref=3)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bo2h,a*,d*,i*  0.0420 -0.0420  # (ver=1.0, ref=3)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bo2e,a*,d*,i*  0.0420 -0.0420  # (ver=1.0, ref=3)
-    @atom:*,p*,bo2z,a*,d*,i*  @atom:*,p*,bsi4,a*,d*,i*  -0.2225 0.2225  # (ver=1.0, ref=2)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bh1,a*,d*,i*  -0.0530 0.0530  # (ver=1.0, ref=1)
-    @atom:*,p*,bc4,a*,d*,i*  @atom:*,p*,bc4,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=1)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bh1,a*,d*,i*  -0.1268 0.1268  # (ver=1.0, ref=1)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bc4,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=1)
-    @atom:*,p*,bc3a,a*,d*,i*  @atom:*,p*,bc3a,a*,d*,i*  0.0000 0.0000  # (ver=1.0, ref=1)
-    @atom:*,p*,bh1,a*,d*,i*  @atom:*,p*,bo2h,a*,d*,i*  0.4100 -0.4100  # (ver=1.1, ref=8)
-  } #(end of Charge by Bond (bond equivalences))
-
-
-
-
-
-  # --------------- Bond Interactions: ---------------------
-
-
-  # -- Rules for generating (2-body) "bond" interactions: --
-  #  BondType  AtomType1  AtomType2
-
-  write_once("Data Bonds By Type") {
-    @bond:c4,n3m  @atom:*,bc4,a*,d*,i*  @atom:*,bn3m,a*,d*,i* 
-    @bond:si4,si4  @atom:*,bsi4,a*,d*,i*  @atom:*,bsi4,a*,d*,i* 
-    @bond:h1,si4  @atom:*,bh1,a*,d*,i*  @atom:*,bsi4,a*,d*,i* 
-    @bond:c4,si4  @atom:*,bc4,a*,d*,i*  @atom:*,bsi4,a*,d*,i* 
-    @bond:c3a,si4  @atom:*,bc3a,a*,d*,i*  @atom:*,bsi4,a*,d*,i* 
-    @bond:h1,n2z  @atom:*,bh1,a*,d*,i*  @atom:*,bn2z,a*,d*,i* 
-    @bond:c4,n2z  @atom:*,bc4,a*,d*,i*  @atom:*,bn2z,a*,d*,i* 
-    @bond:n1t,n2t  @atom:*,bn1t,a*,d*,i*  @atom:*,bn2t,a*,d*,i* 
-    @bond:n2t,n2z  @atom:*,bn2t,a*,d*,i*  @atom:*,bn2z,a*,d*,i* 
-    @bond:n1t,n1t  @atom:*,bn1t,a*,d*,i*  @atom:*,bn1t,a*,d*,i* 
-    @bond:c3a,n3m  @atom:*,bc3a,a*,d*,i*  @atom:*,bn3m,a*,d*,i* 
-    @bond:c3prime,n3m  @atom:*,bc3prime,a*,d*,i*  @atom:*,bn3m,a*,d*,i* 
-    @bond:c3a,c3prime  @atom:*,bc3a,a*,d*,i*  @atom:*,bc3prime,a*,d*,i* 
-    @bond:c3prime,o1=  @atom:*,bc3prime,a*,d*,i*  @atom:*,bo1=,a*,d*,i* 
-    @bond:c3prime,c4  @atom:*,bc3prime,a*,d*,i*  @atom:*,bc4,a*,d*,i* 
-    @bond:c3prime,o2e  @atom:*,bc3prime,a*,d*,i*  @atom:*,bo2e,a*,d*,i* 
-    @bond:n3o,o2n  @atom:*,bn3o,a*,d*,i*  @atom:*,bo2n,a*,d*,i* 
-    @bond:n3o,o1=  @atom:*,bn3o,a*,d*,i*  @atom:*,bo1=,a*,d*,i* 
-    @bond:h1,n3o  @atom:*,bh1,a*,d*,i*  @atom:*,bn3o,a*,d*,i* 
-    @bond:c4,o2n  @atom:*,bc4,a*,d*,i*  @atom:*,bo2n,a*,d*,i* 
-    @bond:c4,n3o  @atom:*,bc4,a*,d*,i*  @atom:*,bn3o,a*,d*,i* 
-    @bond:c3a,n3o  @atom:*,bc3a,a*,d*,i*  @atom:*,bn3o,a*,d*,i* 
-    @bond:c2=,s1=  @atom:*,bc2=,a*,d*,i*  @atom:*,bs1=,a*,d*,i* 
-    @bond:n2o,o1=  @atom:*,bn2o,a*,d*,i*  @atom:*,bo1=,a*,d*,i* 
-    @bond:c2=,o1=  @atom:*,bc2=,a*,d*,i*  @atom:*,bo1=,a*,d*,i* 
-    @bond:o1=,s2=  @atom:*,bo1=,a*,d*,i*  @atom:*,bs2=,a*,d*,i* 
-    @bond:n1o,o1n  @atom:*,bn1o,a*,d*,i*  @atom:*,bo1n,a*,d*,i* 
-    @bond:c1o,o1c  @atom:*,bc1o,a*,d*,i*  @atom:*,bo1c,a*,d*,i* 
-    @bond:o1o,o1o  @atom:*,bo1o,a*,d*,i*  @atom:*,bo1o,a*,d*,i* 
-    @bond:n1n,n1n  @atom:*,bn1n,a*,d*,i*  @atom:*,bn1n,a*,d*,i* 
-    @bond:h1h,h1h  @atom:*,bh1h,a*,d*,i*  @atom:*,bh1h,a*,d*,i* 
-    @bond:o2,p4=  @atom:*,bo2,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:n3,p4=  @atom:*,bn3,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:n2=,p4=  @atom:*,bn2=,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:h1,p4=  @atom:*,bh1,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:h1,n2=  @atom:*,bh1,a*,d*,i*  @atom:*,bn2=,a*,d*,i* 
-    @bond:f1p,p4=  @atom:*,bf1p,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:cl1p,p4=  @atom:*,bcl1p,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:c4,p4=  @atom:*,bc4,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:c4,n2=  @atom:*,bc4,a*,d*,i*  @atom:*,bn2=,a*,d*,i* 
-    @bond:c3a,p4=  @atom:*,bc3a,a*,d*,i*  @atom:*,bp4=,a*,d*,i* 
-    @bond:c3a,n2=  @atom:*,bc3a,a*,d*,i*  @atom:*,bn2=,a*,d*,i* 
-    @bond:h1,o2h  @atom:*,bh1,a*,d*,i*  @atom:*,bo2h,a*,d*,i* 
-    @bond:c4,o2h  @atom:*,bc4,a*,d*,i*  @atom:*,bo2h,a*,d*,i* 
-    @bond:c4,o2e  @atom:*,bc4,a*,d*,i*  @atom:*,bo2e,a*,d*,i* 
-    @bond:c3a,o2h  @atom:*,bc3a,a*,d*,i*  @atom:*,bo2h,a*,d*,i* 
-    @bond:c3a,o2e  @atom:*,bc3a,a*,d*,i*  @atom:*,bo2e,a*,d*,i* 
-    @bond:c3a,o2  @atom:*,bc3a,a*,d*,i*  @atom:*,bo2,a*,d*,i* 
-    @bond:o2z,si4  @atom:*,bo2z,a*,d*,i*  @atom:*,bsi4,a*,d*,i* 
-    @bond:c4,h1  @atom:*,bc4,a*,d*,i*  @atom:*,bh1,a*,d*,i* 
-    @bond:c4,c4  @atom:*,bc4,a*,d*,i*  @atom:*,bc4,a*,d*,i* 
-    @bond:c3a,h1  @atom:*,bc3a,a*,d*,i*  @atom:*,bh1,a*,d*,i* 
-    @bond:c3a,c4  @atom:*,bc3a,a*,d*,i*  @atom:*,bc4,a*,d*,i* 
-    @bond:c3a,c3a  @atom:*,bc3a,a*,d*,i*  @atom:*,bc3a,a*,d*,i* 
-  }  # end of "Data Bonds By Type" section
-
-
-
-  # ------------ Bond Parameters: ----------
-  # For an explanation of these parameters, visit:
-    # http://lammps.sandia.gov/doc/bond_class2.html
-
-  # Syntax:  
-  # bond_coeff BondTypeName  BondStyle  parameters...
-
-
-  write_once("In Settings") {
-    bond_coeff @bond:c4,n3m  class2 1.4000 350.0000 0.0000 0.0000  # (ver=1.0, ref=10)
-    bond_coeff @bond:si4,si4  class2 2.3384 114.2164 -140.4212 80.7084  # (ver=1.0, ref=10)
-    bond_coeff @bond:h1,si4  class2 1.4783 202.7798 -305.3603 280.2685  # (ver=1.0, ref=10)
-    bond_coeff @bond:c4,si4  class2 1.8995 189.6536 -279.4210 307.5135  # (ver=1.0, ref=10)
-    bond_coeff @bond:c3a,si4  class2 1.8634 233.2433 -276.8692 161.6659  # (ver=1.0, ref=10)
-    bond_coeff @bond:h1,n2z  class2 1.0221 440.1623 -960.3246 1120.3787  # (ver=1.0, ref=9)
-    bond_coeff @bond:c4,n2z  class2 1.4814 324.4578 -648.9156 757.0681  # (ver=1.0, ref=9)
-    bond_coeff @bond:n1t,n2t  class2 1.1354 1198.7450 -2675.4900 3121.4049  # (ver=1.0, ref=9)
-    bond_coeff @bond:n2t,n2z  class2 1.2343 720.3345 -1542.6689 1799.7804  # (ver=1.0, ref=9)
-    bond_coeff @bond:n1t,n1t  class2 1.1354 1337.7450 -2675.4900 3121.4049  # (ver=1.0, ref=9)
-    bond_coeff @bond:c3a,n3m  class2 1.3950 344.0452 -652.1208 1022.2242  # (ver=1.0, ref=7)
-    bond_coeff @bond:c3prime,n3m  class2 1.3850 359.1591 -558.4730 1146.3810  # (ver=1.0, ref=7)
-    bond_coeff @bond:c3a,c3prime  class2 1.4890 339.3574 -655.7236 670.2362  # (ver=1.0, ref=7)
-    bond_coeff @bond:c3prime,o1=  class2 1.2160 823.7948 -1878.7939 2303.5310  # (ver=1.0, ref=7)
-    bond_coeff @bond:c3prime,c4  class2 1.5140 312.3719 -465.8290 473.8300  # (ver=1.0, ref=7)
-    bond_coeff @bond:c3prime,o2e  class2 1.3750 368.7309 -832.4784 1274.0231  # (ver=1.0, ref=7)
-    bond_coeff @bond:n3o,o2n  class2 1.4020 300.0000 -1000.0000 2000.0000  # (ver=1.0, ref=6)
-    bond_coeff @bond:n3o,o1=  class2 1.2100 765.0664 -2070.2830 2793.3218  # (ver=1.0, ref=6)
-    bond_coeff @bond:h1,n3o  class2 1.0400 439.9346 -943.7307 1180.9318  # (ver=1.0, ref=6)
-    bond_coeff @bond:c4,o2n  class2 1.4350 400.3954 -835.1951 1313.0142  # (ver=1.0, ref=6)
-    bond_coeff @bond:c4,n3o  class2 1.4740 301.6051 -535.7028 555.0420  # (ver=1.0, ref=6)
-    bond_coeff @bond:c3a,n3o  class2 1.4300 313.8329 -568.6087 600.9597  # (ver=1.0, ref=6)
-    bond_coeff @bond:c2=,s1=  class2 1.5540 559.0065 -1348.6633 1248.8604  # (ver=1.0, ref=5)
-    bond_coeff @bond:n2o,o1=  class2 1.1930 620.0000 -1808.6018 3077.5918  # (ver=1.0, ref=5)
-    bond_coeff @bond:c2=,o1=  class2 1.1600 1161.3421 -2564.5706 3932.8735  # (ver=1.0, ref=5)
-    bond_coeff @bond:o1=,s2=  class2 1.4308 730.8387 -1531.7910 1859.7753  # (ver=1.0, ref=5)
-    bond_coeff @bond:n1o,o1n  class2 1.1506 1147.8362 -3167.7349 5099.5811  # (ver=1.0, ref=5)
-    bond_coeff @bond:c1o,o1c  class2 1.1283 1368.7676 -3157.0007 4247.5298  # (ver=1.0, ref=5)
-    bond_coeff @bond:o1o,o1o  class2 1.2074 846.7150 -2247.1760 3478.9900  # (ver=1.0, ref=5)
-    bond_coeff @bond:n1n,n1n  class2 1.0977 1651.3730 -4069.3178 5984.9629  # (ver=1.0, ref=5)
-    bond_coeff @bond:h1h,h1h  class2 0.7412 414.2185 -805.6549 914.1296  # (ver=1.0, ref=5)
-    bond_coeff @bond:o2,p4=  class2 1.6000 333.0980 -726.6230 924.6200  # (ver=1.0, ref=4)
-    bond_coeff @bond:n3,p4=  class2 1.6780 329.0000 -713.7950 902.9190  # (ver=1.0, ref=4)
-    bond_coeff @bond:n2=,p4=  class2 1.5980 393.0060 -751.4050 767.4310  # (ver=1.0, ref=4)
-    bond_coeff @bond:h1,p4=  class2 1.4300 285.2040 -575.6850 677.8460  # (ver=1.0, ref=4)
-    bond_coeff @bond:h1,n2=  class2 1.0310 540.1120 -1500.2952 2431.0080  # (ver=1.0, ref=4)
-    bond_coeff @bond:f1p,p4=  class2 1.5650 340.0000 -882.3840 1197.9190  # (ver=1.0, ref=4)
-    bond_coeff @bond:cl1p,p4=  class2 2.0000 158.7770 -239.1290 210.0840  # (ver=1.0, ref=4)
-    bond_coeff @bond:c4,p4=  class2 1.8000 218.1400 -329.5110 290.3490  # (ver=1.0, ref=4)
-    bond_coeff @bond:c4,n2=  class2 1.4740 337.0600 -147.3700 213.6330  # (ver=1.0, ref=4)
-    bond_coeff @bond:c3a,p4=  class2 1.7890 197.7020 -332.2510 325.7160  # (ver=1.0, ref=4)
-    bond_coeff @bond:c3a,n2=  class2 1.4000 350.0000 0.0000 0.0000  # (ver=1.0, ref=4)
-    bond_coeff @bond:h1,o2h  class2 0.9494 540.3633 -1311.8663 2132.4446  # (ver=1.0, ref=3)
-    bond_coeff @bond:c4,o2h  class2 1.4200 400.3954 -835.1951 1313.0142  # (ver=1.0, ref=3)
-    bond_coeff @bond:c4,o2e  class2 1.4200 400.3954 -835.1951 1313.0142  # (ver=1.0, ref=3)
-    bond_coeff @bond:c3a,o2h  class2 1.3768 428.8798 -738.2351 1114.9655  # (ver=1.0, ref=3)
-    bond_coeff @bond:c3a,o2e  class2 1.3768 428.8798 -738.2351 1114.9655  # (ver=1.0, ref=3)
-    bond_coeff @bond:c3a,o2  class2 1.3768 428.8798 -738.2350 1114.9655  # (ver=1.0, ref=3)
-    bond_coeff @bond:o2z,si4  class2 1.6400 350.1232 -517.3424 673.7067  # (ver=1.0, ref=2)
-    bond_coeff @bond:c4,h1  class2 1.1010 345.0000 -691.8900 844.6000  # (ver=1.0, ref=1)
-    bond_coeff @bond:c4,c4  class2 1.5300 299.6700 -501.7700 679.8100  # (ver=1.0, ref=1)
-    bond_coeff @bond:c3a,h1  class2 1.0982 372.8251 -803.4526 894.3173  # (ver=1.0, ref=1)
-    bond_coeff @bond:c3a,c4  class2 1.5010 321.9021 -521.8208 572.1628  # (ver=1.0, ref=1)
-    bond_coeff @bond:c3a,c3a  class2 1.4170 470.8361 -627.6179 1327.6345  # (ver=1.0, ref=1)
-  }  # end of bond_coeff commands
-
-
-  # --------------- Angle Interactions: ---------------------
-
-
-  # -- Rules for generating (3-body) "angle" interactions: --
-  #  AngleType AtomType1 AtomType2 AtomType3  [BondType1 BondType2]
-
-  write_once("Data Angles By Type") {
-    @angle:c3a,o2,c3a,c3a,o2h,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:c3a,o2,c3a,c3a,o2e,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:c3a,o2,c3a,c3a,o2,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:c3a,c4,o2,c3a,c4,o2h  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:c3a,c4,o2,c3a,c4,o2e  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c3a,o2,c3prime,c3a,o2e,c3prime  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @angle:o2,c4,o2,o2h,c4,o2h  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:o2,c4,o2,o2h,c4,o2e  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:o2,c4,o2,o2e,c4,o2h  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:o2,c4,o2,o2e,c4,o2e  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:h1,c3a,o2,h1,c3a,o2h  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:h1,c3a,o2,h1,c3a,o2e  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:h1,c3a,o2,h1,c3a,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:si4,si4,si4,si4,si4,si4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:h1,si4,si4,h1,si4,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:c4,si4,si4,c4,si4,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:h1,si4,h1,h1,si4,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,si4,h1,c4,si4,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,si4,c4,c4,si4,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,si4,h1,c3a,si4,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:h1,c4,si4,h1,c4,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:c4,c4,si4,c4,c4,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:c3a,c3a,si4,c3a,c3a,si4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:c4,c4,n2z,c4,c4,n2z  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @angle:h1,c4,n2z,h1,c4,n2z  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @angle:c4,n2z,n2t,c4,n2z,n2t  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bn2t,an2t,d*,i*
-    @angle:h1,n2z,n2t,h1,n2z,n2t  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bn2t,an2t,d*,i*
-    @angle:n1t,n2t,n2z,n1t,n2t,n2z  @atom:*,p*,bn1t,an1t,d*,i*  @atom:*,p*,bn2t,an2t,d*,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @angle:n3m,c3prime,o1=,n3m,c3prime,o1=  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:c4,c3prime,o2,c4,c3prime,o2e  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c4,c3prime,o1=,c4,c3prime,o1=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:o1=,c3prime,o2,o1=,c3prime,o2e  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c3a,n3m,c3prime,c3a,n3m,c3prime  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @angle:c3a,c3a,n3m,c3a,c3a,n3m  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @angle:c3a,c3prime,o1=,c3a,c3prime,o1=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:c3a,c3prime,n3m,c3a,c3prime,n3m  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @angle:c3a,c3a,c3prime,c3a,c3a,c3prime  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @angle:c3prime,c4,h1,c3prime,c4,h1  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c3prime,o2,c4,c3prime,o2e,c4  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:o1=,n3o,o2n,o1=,n3o,o2n  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @angle:c4,c4,o2n,c4,c4,o2n  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @angle:c4,o2n,n3o,c4,o2n,n3o  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @angle:o1=,n3o,o1=,o1=,n3o,o1=  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:h1,n3o,o1=,h1,n3o,o1=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:c4,n3o,o1=,c4,n3o,o1=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:c3a,n3o,o1=,c3a,n3o,o1=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:h1,c4,o2n,h1,c4,o2n  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @angle:h1,c4,n3o,h1,c4,n3o  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @angle:c3a,c3a,n3o,c3a,c3a,n3o  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @angle:o1=,s2=,o1=,o1=,s2=,o1=  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bs2=,as2=,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:o1=,n2o,o1=,o1=,n2o,o1=  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bn2o,an2o,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:s1=,c2=,s1=,s1=,c2=,s1=  @atom:*,p*,bs1=,as1=,d*,i*  @atom:*,p*,bc2=,ac2=,d*,i*  @atom:*,p*,bs1=,as1=,d*,i*
-    @angle:o1=,c2=,o1=,o1=,c2=,o1=  @atom:*,p*,bo1=,ao1=,d*,i*  @atom:*,p*,bc2=,ac2=,d*,i*  @atom:*,p*,bo1=,ao1=,d*,i*
-    @angle:o2,p4=,o2,o2,p4=,o2  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:n2=,p4=,o2,n2=,p4=,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:n2=,p4=,n2=,n2=,p4=,n2=  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:h1,p4=,o2,h1,p4=,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:h1,p4=,n2=,h1,p4=,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:h1,p4=,h1,h1,p4=,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,p4=,n2=,c4,p4=,n2=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:c4,p4=,h1,c4,p4=,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,p4=,c4,c4,p4=,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,p4=,o2,c3a,p4=,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:c3a,p4=,n2=,c3a,p4=,n2=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:c3a,p4=,h1,c3a,p4=,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c3a,p4=,c3a,c3a,p4=,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:p4=,n2=,p4=,p4=,n2=,p4=  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @angle:h1,n2=,p4=,h1,n2=,p4=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @angle:h1,n2=,h1,h1,n2=,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,n2=,h1,c4,n2=,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:h1,c4,p4=,h1,c4,p4=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @angle:h1,c4,n2=,h1,c4,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:c4,c4,n2=,c4,c4,n2=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:c3a,c3a,p4=,c3a,c3a,p4=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @angle:c3a,c3a,n2=,c3a,c3a,n2=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @angle:c4,o2,h1,c4,o2h,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,o2,c4,c4,o2h,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c4,o2,c4,c4,o2e,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,o2,h1,c3a,o2h,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c3a,o2,c4,c3a,o2h,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,o2,c4,c3a,o2e,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:h1,c4,o2,h1,c4,o2h  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:h1,c4,o2,h1,c4,o2e  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c4,c4,o2,c4,c4,o2h  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:c4,c4,o2,c4,c4,o2e  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c3a,c3a,o2,c3a,c3a,o2h  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @angle:c3a,c3a,o2,c3a,c3a,o2e  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @angle:c3a,c3a,o2,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @angle:o2z,si4,o2z,o2z,si4,o2z  @atom:*,p*,bo2z,ao2z,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @angle:h1,si4,o2z,h1,si4,o2z  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @angle:c4,si4,o2z,c4,si4,o2z  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @angle:c3a,si4,o2z,c3a,si4,o2z  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @angle:si4,o2z,si4,si4,o2z,si4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,d*,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @angle:h1,c4,h1,h1,c4,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,c4,h1,c4,c4,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c4,c4,c4,c4,c4,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,c4,h1,c3a,c4,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c3a,c4,c4,c3a,c4,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,c4,c3a,c3a,c4,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:c3a,c3a,h1,c3a,c3a,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @angle:c3a,c3a,c4,c3a,c3a,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @angle:c3a,c3a,c3a,c3a,c3a,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @angle:n3,p4=,o2,X,X,X  @atom:*,p*,b*,an3,d*,i*  @atom:*,p*,b*,ap4=,d*,i*  @atom:*,p*,b*,ao2,d*,i*
-    @angle:n3,p4=,n3,X,X,X  @atom:*,p*,b*,an3,d*,i*  @atom:*,p*,b*,ap4=,d*,i*  @atom:*,p*,b*,an3,d*,i*
-    @angle:n2=,p4=,n3,X,X,X  @atom:*,p*,b*,an2=,d*,i*  @atom:*,p*,b*,ap4=,d*,i*  @atom:*,p*,b*,an3,d*,i*
-    @angle:h1,p4=,n3,X,X,X  @atom:*,p*,b*,ah1,d*,i*  @atom:*,p*,b*,ap4=,d*,i*  @atom:*,p*,b*,an3,d*,i*
-    @angle:c3a,p4=,n3,X,X,X  @atom:*,p*,b*,ac3a,d*,i*  @atom:*,p*,b*,ap4=,d*,i*  @atom:*,p*,b*,an3,d*,i*
-    @angle:h1,o2,p4=,X,X,X  @atom:*,p*,b*,ah1,d*,i*  @atom:*,p*,b*,ao2,d*,i*  @atom:*,p*,b*,ap4=,d*,i*
-    @angle:c4,o2,p4=,X,X,X  @atom:*,p*,b*,ac4,d*,i*  @atom:*,p*,b*,ao2,d*,i*  @atom:*,p*,b*,ap4=,d*,i*
-    @angle:h1,n3,p4=,X,X,X  @atom:*,p*,b*,ah1,d*,i*  @atom:*,p*,b*,an3,d*,i*  @atom:*,p*,b*,ap4=,d*,i*
-    @angle:c4,n3,p4=,X,X,X  @atom:*,p*,b*,ac4,d*,i*  @atom:*,p*,b*,an3,d*,i*  @atom:*,p*,b*,ap4=,d*,i*
-    @angle:h1,o2z,si4,X,X,X  @atom:*,p*,b*,ah1,d*,i*  @atom:*,p*,b*,ao2z,d*,i*  @atom:*,p*,b*,asi4,d*,i*
-  }  # end of "Data Angles By Type" section
-
-
-
-  # ------- Angle Force Field Parameters: -------  # For an explanation of these parameters, visit:
-    # http://lammps.sandia.gov/doc/angle_class2.html
-
-  # Syntax:  
-  # angle_coeff AngleTypeName  AngleStyle  parameters...
-
-
-  write_once("In Settings") {
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a  class2 bb 0.0000 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a  class2 ba 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a  class2 bb 0.0000 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a  class2 ba 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a  class2 bb 0.0000 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a  class2 ba 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h  class2 bb 0.0000 1.5010 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h  class2 ba 0.0 0.0 1.5010 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e  class2 bb 0.0000 1.5010 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e  class2 ba 0.0 0.0 1.5010 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime  class2 bb 69.5999 1.3768 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime  class2 ba 0.0 0.0 1.3768 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2h  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2h  class2 bb 8.2983 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2h  class2 ba 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2e  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2e  class2 bb 8.2983 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2h,c4,o2e  class2 ba 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2h  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2h  class2 bb 8.2983 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2h  class2 ba 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2e  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2e  class2 bb 8.2983 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2,c4,o2,o2e,c4,o2e  class2 ba 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h  class2 bb 4.5800 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h  class2 ba 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e  class2 bb 4.5800 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e  class2 ba 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2  class2 0.0 0.0 0.0 0.0  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2  class2 bb 4.5800 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c3a,o2,h1,c3a,o2  class2 ba 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:si4,si4,si4,si4,si4,si4  class2 114.2676 24.9501 -19.5949 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:si4,si4,si4,si4,si4,si4  class2 bb 6.0704 2.3384 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:si4,si4,si4,si4,si4,si4  class2 ba 8.9899 8.9899 2.3384 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,si4,h1,si4,si4  class2 112.0893 22.5062 -11.5926 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,si4,h1,si4,si4  class2 bb 3.5172 1.4783 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,si4,h1,si4,si4  class2 ba 5.6630 2.0706 1.4783 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,si4,c4,si4,si4  class2 113.0000 19.4692 -34.3471 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,si4,c4,si4,si4  class2 bb 2.3030 1.8995 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,si4,c4,si4,si4  class2 ba 16.9455 11.4377 1.8995 2.3384  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,h1,h1,si4,h1  class2 108.6051 32.5415 -8.3164 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,h1,h1,si4,h1  class2 bb 4.6408 1.4783 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,si4,h1,h1,si4,h1  class2 ba 9.3467 9.3467 1.4783 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,h1,c4,si4,h1  class2 112.0977 36.4832 -12.8094 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,h1,c4,si4,h1  class2 bb 3.9340 1.8995 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,h1,c4,si4,h1  class2 ba 13.3961 7.4104 1.8995 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,c4,c4,si4,c4  class2 113.1855 36.2069 -20.3939 20.0172  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,c4,c4,si4,c4  class2 bb 3.7419 1.8995 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,si4,c4,c4,si4,c4  class2 ba 18.5805 18.5805 1.8995 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,si4,h1,c3a,si4,h1  class2 109.5932 41.9497 -42.3639 48.1442  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,si4,h1,c3a,si4,h1  class2 bb 3.9264 1.8634 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,si4,h1,c3a,si4,h1  class2 ba 22.5947 8.7811 1.8634 1.4783  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,c4,si4,h1,c4,si4  class2 112.0355 28.7721 -13.9523 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,c4,si4,h1,c4,si4  class2 bb 1.6561 1.1010 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:h1,c4,si4,h1,c4,si4  class2 ba 16.6908 18.2764 1.1010 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,c4,si4,c4,c4,si4  class2 112.6700 39.5160 -7.4430 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,c4,si4,c4,c4,si4  class2 bb 0.0 1.5300 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,c4,si4,c4,c4,si4  class2 ba 0.0 0.0 1.5300 1.8995  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4  class2 120.0000 30.4689 -23.5439 0.0000  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4  class2 bb 21.3938 1.4170 1.8634  # (ver=1.0, ref=10)
-    angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4  class2 ba 14.5831 23.7679 1.4170 1.8634  # (ver=1.0, ref=10)
-    angle_coeff @angle:c4,c4,n2z,c4,c4,n2z  class2 110.9900 77.9387 0.9499 0.0033  # (ver=1.0, ref=9)
-    angle_coeff @angle:c4,c4,n2z,c4,c4,n2z  class2 bb 36.9309 1.5300 1.4814  # (ver=1.0, ref=9)
-    angle_coeff @angle:c4,c4,n2z,c4,c4,n2z  class2 ba 34.8803 67.8888 1.5300 1.4814  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,c4,n2z,h1,c4,n2z  class2 107.9744 52.7803 0.6615 0.0023  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,c4,n2z,h1,c4,n2z  class2 bb 18.4621 1.1010 1.4814  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,c4,n2z,h1,c4,n2z  class2 ba 3.3182 61.9652 1.1010 1.4814  # (ver=1.0, ref=9)
-    angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t  class2 113.5017 82.6294 0.9845 0.0033  # (ver=1.0, ref=9)
-    angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t  class2 bb 84.2075 1.4814 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t  class2 ba 88.2679 195.9722 1.4814 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t  class2 110.0345 55.7635 0.6618 0.0022  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t  class2 bb 14.9026 1.0221 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t  class2 ba 37.4419 141.1218 1.0221 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z  class2 171.6211 47.7899 0.0000 0.0000  # (ver=1.0, ref=9)
-    angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z  class2 bb 204.9909 1.1354 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z  class2 ba 1.2222 25.5611 1.1354 1.2343  # (ver=1.0, ref=9)
-    angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1=  class2 121.5420 92.5720 -34.4800 -11.1871  # (ver=1.0, ref=7)
-    angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1=  class2 bb 138.4954 1.3850 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1=  class2 ba 62.7124 52.4045 1.3850 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e  class2 100.3182 88.8631 -3.8323 -7.9802  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e  class2 bb 19.1069 1.5140 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e  class2 ba 1.3435 4.6978 1.5140 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1=  class2 119.3000 65.1016 -17.9766 0.0000  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1=  class2 bb 77.5201 1.5140 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1=  class2 ba 31.8455 46.6613 1.5140 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e  class2 118.9855 98.6813 -22.2485 10.3673  # (ver=1.0, ref=7)
-    angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e  class2 bb 210.1813 1.2160 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e  class2 ba 79.4497 57.0987 1.2160 1.3750  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime  class2 120.0700 47.1131 -32.5592 13.1257  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime  class2 bb 0.0000 1.3950 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime  class2 ba 0.0 0.0 1.3950 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m  class2 120.7640 73.2738 -27.4033 13.3920  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m  class2 bb 37.8749 1.4170 1.3950  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m  class2 ba 35.8865 53.6977 1.4170 1.3950  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1=  class2 125.5320 72.3167 -16.0650 2.0818  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1=  class2 bb 116.9445 1.4890 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1=  class2 ba 72.8758 76.1093 1.4890 1.2160  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m  class2 108.4400 84.8377 -19.9640 2.7405  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m  class2 bb 0.0000 1.4890 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m  class2 ba 0.0 0.0 1.4890 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime  class2 116.0640 71.2598 -15.8273 2.0506  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime  class2 bb 37.8749 1.4170 1.4890  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime  class2 ba 45.8865 23.6977 1.4170 1.4890  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime  class2 121.9556 76.3105 -26.3166 -17.6944  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime  class2 bb 25.9530 1.3850 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime  class2 ba 20.0533 20.0533 1.3850 1.3850  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1  class2 107.8594 38.0833 -17.5074 0.0000  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1  class2 bb 2.2522 1.5140 1.1010  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1  class2 ba 15.5988 14.6287 1.5140 1.1010  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4  class2 109.0000 38.9739 -6.2595 -8.1710  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4  class2 bb 0.0 1.3750 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4  class2 ba 21.5366 -16.6748 1.3750 1.4200  # (ver=1.0, ref=7)
-    angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n  class2 112.8000 85.5228 -18.4582 -14.4215  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n  class2 bb 80.0000 1.2100 1.4020  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n  class2 ba 0.0 0.0 1.2100 1.4020  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,c4,o2n,c4,c4,o2n  class2 105.0000 54.5381 -8.3642 -13.0838  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,c4,o2n,c4,c4,o2n  class2 bb 11.4318 1.5300 1.4350  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,c4,o2n,c4,c4,o2n  class2 ba 2.6868 20.4033 1.5300 1.4350  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o  class2 108.5000 55.7454 -10.0067 -6.2729  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o  class2 bb 0.0 1.4350 1.4020  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o  class2 ba 0.0 0.0 1.4350 1.4020  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1=  class2 128.0000 95.1035 -47.4240 -27.9164  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1=  class2 bb 265.7106 1.2100 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1=  class2 ba 95.6936 95.6936 1.2100 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1=  class2 115.7000 53.8034 -14.1991 -11.8708  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1=  class2 bb 14.8226 1.0400 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1=  class2 ba -8.6275 58.6036 1.0400 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1=  class2 117.5000 64.5228 -18.4582 -14.4215  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1=  class2 bb 48.1403 1.4740 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1=  class2 ba 27.2141 93.9927 1.4740 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1=  class2 117.7000 63.9404 -18.4524 -14.3129  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1=  class2 bb 93.7948 1.4300 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1=  class2 ba 40.3757 92.1955 1.4300 1.2100  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,o2n,h1,c4,o2n  class2 108.7280 58.5446 -10.8088 -12.4006  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,o2n,h1,c4,o2n  class2 bb 23.1979 1.1010 1.4350  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,o2n,h1,c4,o2n  class2 ba 4.6189 55.3270 1.1010 1.4350  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,n3o,h1,c4,n3o  class2 107.0000 54.9318 -9.1333 -11.5434  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,n3o,h1,c4,n3o  class2 bb 3.3770 1.1010 1.4740  # (ver=1.0, ref=6)
-    angle_coeff @angle:h1,c4,n3o,h1,c4,n3o  class2 ba 12.2491 30.5314 1.1010 1.4740  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o  class2 118.8000 29.2436 -8.8495 -6.6020  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o  class2 bb 21.0495 1.4170 1.4300  # (ver=1.0, ref=6)
-    angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o  class2 ba 30.5211 59.8025 1.4170 1.4300  # (ver=1.0, ref=6)
-    angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1=  class2 119.3000 115.2627 -35.6278 -26.1261  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1=  class2 bb 20.0000 1.4308 1.4308  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1=  class2 ba 45.0585 45.0585 1.4308 1.4308  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1=  class2 134.1000 150.0000 -82.1013 -40.0005  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1=  class2 bb 20.0000 1.1930 1.1930  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1=  class2 ba -50.0000 -50.0000 1.1930 1.1930  # (ver=1.0, ref=5)
-    angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1=  class2 180.0000 48.0000 0.0000 0.0000  # (ver=1.0, ref=5)
-    angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1=  class2 bb 100.7369 1.5540 1.5540  # (ver=1.0, ref=5)
-    angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1=  class2 ba 0.0 0.0 1.5540 1.5540  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1=  class2 180.0000 57.1000 0.0000 0.0000  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1=  class2 bb 275.4350 1.1600 1.1600  # (ver=1.0, ref=5)
-    angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1=  class2 ba 0.0 0.0 1.1600 1.1600  # (ver=1.0, ref=5)
-    angle_coeff @angle:o2,p4=,o2,o2,p4=,o2  class2 107.5000 86.7690 -4.5700 -17.8520  # (ver=1.0, ref=4)
-    angle_coeff @angle:o2,p4=,o2,o2,p4=,o2  class2 bb 0.0 1.6000 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:o2,p4=,o2,o2,p4=,o2  class2 ba 0.0 0.0 1.6000 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2  class2 112.2150 99.9230 -32.0930 -22.8210  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2  class2 bb 0.0 1.5980 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2  class2 ba 0.0 0.0 1.5980 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2=  class2 125.0000 90.5230 -20.8010 -19.6020  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2=  class2 bb 20.0000 1.5980 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2=  class2 ba 0.0 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,o2,h1,p4=,o2  class2 103.9780 73.2570 -9.8970 -15.2120  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,o2,h1,p4=,o2  class2 bb 0.0 1.4300 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,o2,h1,p4=,o2  class2 ba 0.0 0.0 1.4300 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2=  class2 110.0330 45.9780 -14.0520 -10.3990  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2=  class2 bb 12.5700 1.4300 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2=  class2 ba -24.3830 72.9250 1.4300 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,h1,h1,p4=,h1  class2 101.4080 39.6950 -5.1340 -8.2270  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,h1,h1,p4=,h1  class2 bb 20.0000 1.4300 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,h1,h1,p4=,h1  class2 ba 0.0 0.0 1.4300 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2=  class2 119.3000 47.3660 -14.6410 -10.7360  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2=  class2 bb 1.0720 1.8000 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2=  class2 ba -7.1280 26.3530 1.8000 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,h1,c4,p4=,h1  class2 102.9000 52.0710 -6.4680 -10.7730  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,h1,c4,p4=,h1  class2 bb 3.8820 1.8000 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,h1,c4,p4=,h1  class2 ba 11.1260 -19.4700 1.8000 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,c4,c4,p4=,c4  class2 102.5000 48.2320 -5.7980 -9.9660  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,c4,c4,p4=,c4  class2 bb 6.2460 1.8000 1.8000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,p4=,c4,c4,p4=,c4  class2 ba 12.8050 12.8050 1.8000 1.8000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2  class2 107.3650 71.9770 -10.9430 -15.2900  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2  class2 bb 0.0 1.7890 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2  class2 ba 0.0 0.0 1.7890 1.6000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2=  class2 109.6000 63.0620 -19.7400 -14.3290  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2=  class2 bb 0.0 1.7890 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2=  class2 ba 0.0 0.0 1.7890 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1  class2 108.2310 36.1850 -6.4880 -7.6460  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1  class2 bb 0.0 1.7890 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1  class2 ba 0.0 0.0 1.7890 1.4300  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a  class2 110.2310 56.1850 -17.3160 -12.7280  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a  class2 bb 0.0 1.7890 1.7890  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a  class2 ba 0.0 0.0 1.7890 1.7890  # (ver=1.0, ref=4)
-    angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4=  class2 135.0000 23.8680 -8.7360 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4=  class2 bb 20.0000 1.5980 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4=  class2 ba 0.0 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4=  class2 120.0000 26.0680 -8.2980 -5.9430  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4=  class2 bb -18.2870 1.0310 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4=  class2 ba 40.0630 90.7910 1.0310 1.5980  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,h1,h1,n2=,h1  class2 110.9100 31.0910 0.0000 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,h1,h1,n2=,h1  class2 bb 1.4570 1.0310 1.0310  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n2=,h1,h1,n2=,h1  class2 ba 8.4900 8.4900 1.0310 1.0310  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n2=,h1,c4,n2=,h1  class2 117.2000 37.2620 0.0000 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n2=,h1,c4,n2=,h1  class2 bb 12.5630 1.4740 1.0310  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n2=,h1,c4,n2=,h1  class2 ba 18.4860 7.8370 1.4740 1.0310  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,p4=,h1,c4,p4=  class2 110.8860 33.8300 -7.0430 -7.2460  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,p4=,h1,c4,p4=  class2 bb 1.0500 1.1010 1.8000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,p4=,h1,c4,p4=  class2 ba 19.8120 16.9400 1.1010 1.8000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,n2=,h1,c4,n2=  class2 107.4990 62.7310 0.0000 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,n2=,h1,c4,n2=  class2 bb 5.6640 1.1010 1.4740  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,c4,n2=,h1,c4,n2=  class2 ba 6.4070 46.3730 1.1010 1.4740  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,c4,n2=,c4,c4,n2=  class2 117.3170 55.2420 0.0000 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,c4,n2=,c4,c4,n2=  class2 bb 22.7100 1.5300 1.4740  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,c4,n2=,c4,c4,n2=  class2 ba 19.2440 59.4220 1.5300 1.4740  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4=  class2 120.0010 47.8410 -15.2290 -10.9070  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4=  class2 bb 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4=  class2 ba 0.0 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2=  class2 120.0000 60.0000 0.0000 0.0000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2=  class2 bb 0.0 1.4170 1.4000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2=  class2 ba 0.0 0.0 1.4170 1.4000  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,o2,h1,c4,o2h,h1  class2 105.8000 52.7061 -12.1090 -9.8681  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,h1,c4,o2h,h1  class2 bb -9.6879 1.4200 0.9494  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,h1,c4,o2h,h1  class2 ba 28.5800 18.9277 1.4200 0.9494  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2h,c4  class2 104.5000 35.7454 -10.0067 -6.2729  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2h,c4  class2 bb -7.1131 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2h,c4  class2 ba -2.8112 -2.8112 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2e,c4  class2 104.5000 35.7454 -10.0067 -6.2729  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2e,c4  class2 bb -7.1131 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,o2,c4,c4,o2e,c4  class2 ba -2.8112 -2.8112 1.4200 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1  class2 108.1900 53.1250 -8.5016 0.0000  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1  class2 bb 20.6577 1.3768 0.9494  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1  class2 ba 53.8614 23.9224 1.3768 0.9494  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4  class2 102.9695 38.9739 -6.2595 -8.1710  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4  class2 bb 0.0 1.3768 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4  class2 ba 0.0 0.0 1.3768 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4  class2 102.9695 38.9739 -6.2595 -8.1710  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4  class2 bb 0.0 1.3768 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4  class2 ba 0.0 0.0 1.3768 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2h  class2 108.7280 58.5446 -10.8088 -12.4006  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2h  class2 bb 23.1979 1.1010 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2h  class2 ba 4.6189 55.3270 1.1010 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2e  class2 108.7280 58.5446 -10.8088 -12.4006  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2e  class2 bb 23.1979 1.1010 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:h1,c4,o2,h1,c4,o2e  class2 ba 4.6189 55.3270 1.1010 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2h  class2 111.2700 54.5381 -8.3642 -13.0838  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2h  class2 bb 11.4318 1.5300 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2h  class2 ba 2.6868 20.4033 1.5300 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2e  class2 111.2700 54.5381 -8.3642 -13.0838  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2e  class2 bb 11.4318 1.5300 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c4,c4,o2,c4,c4,o2e  class2 ba 2.6868 20.4033 1.5300 1.4200  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h  class2 123.4200 73.6781 -21.6787 0.0000  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h  class2 bb 48.4754 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h  class2 ba 58.4790 107.6806 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e  class2 123.4200 73.6781 -21.6787 0.0000  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e  class2 bb 48.4754 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e  class2 ba 58.4790 107.6806 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2  class2 123.4200 73.6781 -21.6787 0.0000  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2  class2 bb 48.4754 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2  class2 ba 58.4790 107.6806 1.4170 1.3768  # (ver=1.0, ref=3)
-    angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z  class2 110.7000 70.3069 -6.9375 0.0000  # (ver=1.0, ref=2)
-    angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z  class2 bb 41.1143 1.6400 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z  class2 ba 23.4380 23.4380 1.6400 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,si4,o2z,h1,si4,o2z  class2 107.4000 57.6643 -10.6506 4.6274  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,si4,o2z,h1,si4,o2z  class2 bb 11.6183 1.4783 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,si4,o2z,h1,si4,o2z  class2 ba 6.4278 20.5669 1.4783 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:c4,si4,o2z,c4,si4,o2z  class2 114.9060 23.0218 -31.3993 24.9814  # (ver=1.0, ref=2)
-    angle_coeff @angle:c4,si4,o2z,c4,si4,o2z  class2 bb 5.4896 1.8995 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:c4,si4,o2z,c4,si4,o2z  class2 ba 6.4278 20.5669 1.8995 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z  class2 114.9060 23.0218 -31.3993 24.9814  # (ver=1.0, ref=2)
-    angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z  class2 bb 0.0 1.8634 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z  class2 ba 0.0 0.0 1.8634 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:si4,o2z,si4,si4,o2z,si4  class2 159.0000 8.5000 -13.4188 -4.1785  # (ver=1.0, ref=2)
-    angle_coeff @angle:si4,o2z,si4,si4,o2z,si4  class2 bb 41.1143 1.6400 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:si4,o2z,si4,si4,o2z,si4  class2 ba 28.6686 28.6686 1.6400 1.6400  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,c4,h1,h1,c4,h1  class2 107.6600 39.6410 -12.9210 -2.4318  # (ver=1.0, ref=1)
-    angle_coeff @angle:h1,c4,h1,h1,c4,h1  class2 bb 5.3316 1.1010 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:h1,c4,h1,h1,c4,h1  class2 ba 18.1030 18.1030 1.1010 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,h1,c4,c4,h1  class2 110.7700 41.4530 -10.6040 5.1290  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,h1,c4,c4,h1  class2 bb 3.3872 1.5300 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,h1,c4,c4,h1  class2 ba 20.7540 11.4210 1.5300 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,c4,c4,c4,c4  class2 112.6700 39.5160 -7.4430 -9.5583  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,c4,c4,c4,c4  class2 bb 0.0 1.5300 1.5300  # (ver=1.0, ref=1)
-    angle_coeff @angle:c4,c4,c4,c4,c4,c4  class2 ba 8.0160 8.0160 1.5300 1.5300  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,h1,c3a,c4,h1  class2 111.0000 44.3234 -9.4454 0.0000  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,h1,c3a,c4,h1  class2 bb 2.9168 1.5010 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,h1,c3a,c4,h1  class2 ba 26.4608 11.7717 1.5010 1.1010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c4,c3a,c4,c4  class2 108.4000 43.9594 -8.3924 -9.3379  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c4,c3a,c4,c4  class2 bb 0.0 1.5010 1.5300  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c4,c3a,c4,c4  class2 ba 0.0 0.0 1.5010 1.5300  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a  class2 111.0000 44.3234 -9.4454 0.0000  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a  class2 bb 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a  class2 ba 0.0 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1  class2 117.9400 35.1558 -12.4682 0.0000  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1  class2 bb 1.0795 1.4170 1.0982  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1  class2 ba 20.0033 24.2183 1.4170 1.0982  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4  class2 120.0500 44.7148 -22.7352 0.0000  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4  class2 bb 12.0676 1.4170 1.5010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4  class2 ba 31.0771 47.0579 1.4170 1.5010  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a  class2 118.9000 61.0226 -34.9931 0.0000  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a  class2 bb 68.2856 1.4170 1.4170  # (ver=1.0, ref=1)
-    angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a  class2 ba 28.8708 28.8708 1.4170 1.4170  # (ver=1.0, ref=1)
-    angle_coeff @angle:n3,p4=,o2,X,X,X  class2 108.3000 86.7690 -5.1750 -17.6710  # (ver=1.0, ref=4)
-    angle_coeff @angle:n3,p4=,o2,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:n3,p4=,o2,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:n3,p4=,n3,X,X,X  class2 107.1000 85.7690 -5.7790 -17.4890  # (ver=1.0, ref=4)
-    angle_coeff @angle:n3,p4=,n3,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:n3,p4=,n3,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n3,X,X,X  class2 123.2150 89.9230 -32.6120 -21.0960  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n3,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:n2=,p4=,n3,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n3,X,X,X  class2 103.9780 68.2570 -9.2210 -14.1740  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n3,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,p4=,n3,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n3,X,X,X  class2 108.1650 70.9770 -11.5480 -15.1090  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n3,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c3a,p4=,n3,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,o2,p4=,X,X,X  class2 117.0000 26.0310 -5.8280 -5.6200  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,o2,p4=,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,o2,p4=,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,o2,p4=,X,X,X  class2 118.2830 35.0010 -10.3600 -7.8700  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,o2,p4=,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,o2,p4=,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n3,p4=,X,X,X  class2 120.0830 25.0010 -6.1170 -5.4570  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n3,p4=,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,n3,p4=,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n3,p4=,X,X,X  class2 120.0830 25.0010 -6.1170 -5.4570  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n3,p4=,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:c4,n3,p4=,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    angle_coeff @angle:h1,o2z,si4,X,X,X  class2 122.8000 23.7764 -19.8152 9.6331  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,o2z,si4,X,X,X  class2 bb 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    angle_coeff @angle:h1,o2z,si4,X,X,X  class2 ba 0.0 0.0 1.0 1.0  # (ver=1.0, ref=2)
-  }  # end of angle_coeff commands
-
-
-  # --------------- Dihedral Interactions: ---------------------
-
-
-  # -- Rules for generating (4-body) "dihedral" interactions: --
-  #  DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]
-
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bn3m,an3m,dn3m,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  @atom:*,p*,bo2z,ao2z,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*
-    @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*
-    @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,dn2z,i*
-    @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,dn2z,i*  @atom:*,p*,bn2t,an2t,dn2t,i*
-    @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,dn2z,i*  @atom:*,p*,bn2t,an2t,dn2t,i*
-    @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,dn2z,i*  @atom:*,p*,bn2t,an2t,dn2t,i*  @atom:*,p*,bn1t,an1t,dn1t,i*
-    @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bn2z,an2z,dn2z,i*  @atom:*,p*,bn2t,an2t,dn2t,i*  @atom:*,p*,bn1t,an1t,dn1t,i*
-    @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,dn3m,i*
-    @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,dn3m,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,dn3m,i*
-    @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,dn3m,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*
-    @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,dc3prime,i*
-    @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*  @atom:*,p*,bn3o,an3o,dn3o,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*  @atom:*,p*,bn3o,an3o,dn3o,i*
-    @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn3o,an3o,dn3o,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,dn3o,i*  @atom:*,p*,bo1=,ao1=,do1=,i*
-    @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,dn3o,i*
-    @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,dn3o,i*
-    @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*
-    @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*
-    @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bo2,ao2,do2,i*
-    @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*
-    @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*
-    @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,dn2=,i*
-    @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bn2=,an2=,dn2=,i*
-    @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*
-    @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,dp4=,i*
-    @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  @atom:*,p*,bo2n,ao2n,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*
-    @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  @atom:*,p*,bo2n,ao2n,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  @atom:*,p*,bo2n,ao2n,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*
-    @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*
-    @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*
-    @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,do2,i*
-    @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,do2,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,d*,i*
-    @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,dsi4,i*  @atom:*,p*,bo2z,ao2z,do2z,i*  @atom:*,p*,bsi4,asi4,dsi4,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  @atom:*,p*,bo2n,ao2n,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  @atom:*,p*,bn2z,an2z,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2n,ao2n,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2z,an2z,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  @atom:*,p*,bsi4,asi4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  @atom:*,p*,bp4=,ap4=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  @atom:*,p*,bo2h,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  @atom:*,p*,bo2e,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  @atom:*,p*,bo2,ao2,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  @atom:*,p*,bn3o,an3o,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  @atom:*,p*,bn3m,an3m,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  @atom:*,p*,bn2=,an2=,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  @atom:*,p*,bh1,ah1,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  @atom:*,p*,bc4,ac4,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  @atom:*,p*,bc3prime,ac3prime,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bsi4,asi4,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bp4=,ap4=,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3o,an3o,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn3m,an3m,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bn2=,an2=,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3prime,ac3prime,d*,i*
-    @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  @atom:*,p*,bc3a,ac3a,d*,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,d*,i*
-    @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*
-    @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,do2,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,do2,i*
-    @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2h,ao2,do2,i*
-    @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2e,ao2,do2,i*
-    @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bo2,ao2,do2,i*
-    @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  @atom:*,p*,bh1,ah1,dh1,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  @atom:*,p*,bc4,ac4,dc4,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bh1,ah1,dh1,i*
-    @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc4,ac4,dc4,i*
-    @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*  @atom:*,p*,bc3a,ac3a,dc3a,i*
-    @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dc3prime,i*  @atom:*,p*,b*,a*,dn3m,i*  @atom:*,p*,b*,a*,dc3prime,i*  @atom:*,p*,b*,a*,do1,i*
-    @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dc4,i*  @atom:*,p*,b*,a*,dc4,i*  @atom:*,p*,b*,a*,dn3o,i*  @atom:*,p*,b*,a*,do1=,i*
-    @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,d*,i*  @atom:*,p*,b*,a*,dn3,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,d*,i*
-    @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,d*,i*  @atom:*,p*,b*,a*,dc3a,i*  @atom:*,p*,b*,a*,dn2=,i*  @atom:*,p*,b*,a*,d*,i*
-    @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,d*,i*  @atom:*,p*,b*,a*,do2,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,d*,i*
-    @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,do2,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,do2,i*
-    @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,do2,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,dn2=,i*
-    @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,do2,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,dh1,i*
-    @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,dn3,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,do2,i*
-    @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,dn3,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,dn2=,i*
-    @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,dn3,i*  @atom:*,p*,b*,a*,dp4=,i*  @atom:*,p*,b*,a*,dh1,i*
-    @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,do2z,i*  @atom:*,p*,b*,a*,dsi4,i*  @atom:*,p*,b*,a*,do2z,i*
-    @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dh1,i*  @atom:*,p*,b*,a*,do2z,i*  @atom:*,p*,b*,a*,dsi4,i*  @atom:*,p*,b*,a*,dh1,i*
-    @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  @atom:*,p*,b*,a*,dc4,i*  @atom:*,p*,b*,a*,dsi4,i*  @atom:*,p*,b*,a*,do2z,i*  @atom:*,p*,b*,a*,dh1,i*
-  }  # end of "Data Dihedrals By Type" section
-
-
-
-  # ------- Dihedral Force Field Parameters: -------
-  # For an explanation of these parameters, visit:
-    # http://lammps.sandia.gov/doc/dihedral_class2.html
-
-  # Syntax:  
-  # dihedral_coeff DihedralTypeName  DihedralStyle  parameters...
-
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 aat -12.2900 112.0893 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4  class2 bb13 0.0 1.4783 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 aat -12.9341 112.0977 112.0355  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1  class2 bb13 0.0 1.4783 1.1010  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 aat -17.5802 113.1855 112.0355  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1  class2 bb13 0.0 1.8995 1.1010  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 mbt 0.0000 0.0000 -0.6302 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 aat -10.8232 112.0893 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1  class2 bb13 0.0 1.4783 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 mbt 0.0000 0.0000 -0.6941 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 aat -16.9141 113.0000 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1  class2 bb13 0.0 1.8995 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 mbt 0.0000 0.0000 -0.1909 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 aat -13.3679 112.0355 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4  class2 bb13 0.0 1.1010 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 mbt 0.0000 0.0000 -0.5906 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 aat 0.0 112.0355 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1  class2 bb13 0.0 1.1010 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 mbt 0.0000 0.0000 -0.3146 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 aat 0.0 120.0000 109.5932  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1  class2 bb13 0.0 1.4170 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 mbt 1.3445 3.5515 -4.9202 1.3750  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 aat -12.2070 100.3182 109.0000  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4  class2 bb13 0.0 1.5140 1.4200  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 0.0 0.0 0.0 0.0 0.0 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 mbt -0.1118 -1.1990 0.6784 1.3850  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 aat -3.3556 121.9556 121.5420  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=  class2 bb13 0.0 1.3850 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 aat 0.0 114.2676 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4  class2 bb13 0.0 2.3384 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 aat 0.0 114.2676 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1  class2 bb13 0.0 2.3384 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 aat 0.0 114.2676 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4  class2 bb13 0.0 2.3384 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 aat 0.0 112.0893 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4  class2 bb13 0.0 1.4783 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 aat 0.0 112.0893 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1  class2 bb13 0.0 1.4783 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 aat 0.0 112.0893 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4  class2 bb13 0.0 1.4783 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 aat 0.0 113.0000 114.2676  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4  class2 bb13 0.0 1.8995 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 aat 0.0 113.0000 112.0893  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1  class2 bb13 0.0 1.8995 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 mbt 0.0 0.0 0.0 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 aat 0.0 113.0000 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4  class2 bb13 0.0 1.8995 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 aat 0.0 112.0355 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4  class2 bb13 0.0 1.1010 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 aat 0.0 112.0355 114.9060  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z  class2 bb13 0.0 1.1010 1.6400  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 aat 0.0 112.0355 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1  class2 bb13 0.0 1.1010 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 aat 0.0 112.0355 113.1855  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4  class2 bb13 0.0 1.1010 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 aat 0.0 112.6700 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4  class2 bb13 0.0 1.5300 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 aat 0.0 112.6700 114.9060  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z  class2 bb13 0.0 1.5300 1.6400  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 aat 0.0 112.6700 112.0977  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1  class2 bb13 0.0 1.5300 1.4783  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 aat 0.0 112.6700 113.1855  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4  class2 bb13 0.0 1.5300 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 -0.3500 0.0 0.0000 0.0 -0.0657 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 mbt 0.0 0.0 0.0 1.8995  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 aat 0.0 112.6700 113.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4  class2 bb13 0.0 1.5300 2.3384  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 aat 0.0 114.9060 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a  class2 bb13 0.0 1.6400 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 aat 0.0 109.5932 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a  class2 bb13 0.0 1.4783 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 0.0000 0.0 1.5093 0.0 0.0000 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 mbt 0.0000 6.2168 0.0000 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 aat 0.0 117.9400 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 bb13 0.0 1.0982 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 0.0000 0.0 4.3270 0.0 0.0000 0.0  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 mbt 0.0000 11.1576 0.0000 1.4170  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 aat 0.0 118.9000 120.0000  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 bb13 0.0 1.4170 1.8634  # (ver=1.0, ref=10)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.2259 0.0  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 aat 0.0 110.7700 110.9900  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 bb13 0.0 1.1010 1.4814  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 0.0000 0.0 0.0000 0.0 -0.2021 0.0  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 mbt 0.0 0.0 0.0 1.4814  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 aat 0.0 110.9900 113.5017  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t  class2 bb13 0.0 1.5300 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 0.0000 0.0 0.0000 0.0 -0.2181 0.0  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 mbt 0.0 0.0 0.0 1.4814  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 aat 0.0 107.9744 113.5017  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t  class2 bb13 0.0 1.1010 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 0.0000 0.0 0.0000 0.0 -0.1823 0.0  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 mbt 0.0 0.0 0.0 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 aat 0.0 113.5017 171.6211  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t  class2 bb13 0.0 1.4814 1.1354  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 0.0000 0.0 0.0000 0.0 -0.2637 0.0  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 mbt 0.0 0.0 0.0 1.2343  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 aat 0.0 110.0345 171.6211  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t  class2 bb13 0.0 1.0221 1.1354  # (ver=1.0, ref=9)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 0.0000 0.0 3.4040 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 mbt 0.0000 5.2012 0.0000 1.4170  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 aat 0.0 117.9400 120.7640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 bb13 0.0 1.0982 1.3950  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 mbt -13.7686 -2.5959 1.1934 1.5140  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 aat -13.9734 107.8594 100.3182  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2  class2 bb13 0.0 1.1010 1.3750  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 mbt 0.0000 0.0000 -1.0000 1.5140  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 aat -23.1923 107.8594 119.3000  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1=  class2 bb13 0.0 1.1010 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 0.8905 0.0 3.2644 0.0 0.2646 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 mbt 0.4552 7.3091 0.2842 1.3750  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 aat -32.9368 109.0000 118.9855  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1=  class2 bb13 0.0 1.4200 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 -2.5594 0.0 2.2013 0.0 0.0325 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 mbt 0.0 0.0 0.0 1.3750  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 aat 0.0 109.0000 100.3182  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4  class2 bb13 0.0 1.4200 1.5140  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 0.0000 0.0 2.0521 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 mbt 0.0 0.0 0.0 1.3850  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 aat 0.0 120.0700 121.5420  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=  class2 bb13 0.0 1.3950 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 0.0000 0.0 3.4040 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 mbt 0.0000 5.2012 0.0000 1.4170  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 aat 0.0 118.9000 120.7640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 bb13 0.0 1.4170 1.3950  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 0.0000 0.0 0.7800 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 mbt 0.0000 2.4002 0.0000 1.4890  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 aat 0.0 116.0640 125.5320  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=  class2 bb13 0.0 1.4170 1.2160  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 0.9513 0.0 0.1155 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 mbt 7.7147 4.2557 -1.0118 1.4200  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 aat -13.1500 109.0000 108.7280  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1  class2 bb13 0.0 1.3750 1.1010  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 0.1302 0.0 -0.3250 0.0 0.1134 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 mbt 9.9416 2.6421 2.2333 1.4200  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 aat -15.7082 109.0000 111.2700  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4  class2 bb13 0.0 1.3750 1.5300  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 0.0000 0.0 0.6500 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 mbt 0.0 0.0 0.0 1.3950  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 aat 0.0 120.7640 120.0700  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime  class2 bb13 0.0 1.4170 1.3850  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 0.0000 0.0 2.1670 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 aat 0.0 116.0640 117.9400  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 bb13 0.0 1.4890 1.0982  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 0.0000 0.0 4.6282 0.0 0.0000 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 mbt 0.0000 3.8762 0.0000 1.4170  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 aat 0.0 118.9000 116.0640  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 bb13 0.0 1.4170 1.4890  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 0.0000 0.0 2.0000 0.0 0.0000 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 mbt 0.0 0.0 0.0 1.4020  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 aat 0.0 108.5000 112.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1=  class2 bb13 0.0 1.4350 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 0.0000 0.0 -0.4000 0.0 -0.2000 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 mbt 0.0 0.0 0.0 1.4350  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 aat 0.0 105.0000 108.5000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o  class2 bb13 0.0 1.5300 1.4020  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 mbt 0.0 0.0 0.0 1.4740  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 aat -16.2615 107.0000 117.5000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1=  class2 bb13 0.0 1.1010 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 0.0000 0.0 1.1600 0.0 0.0000 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 mbt 0.0 0.0 0.0 1.4300  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 aat -18.0436 118.8000 117.7000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=  class2 bb13 0.0 1.4170 1.2100  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 0.0000 0.0 2.9126 0.0 0.0000 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 aat 2.1508 117.9400 118.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 bb13 0.0 1.0982 1.4300  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 0.0000 0.0 7.2124 0.0 0.0000 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 aat -34.9681 118.9000 118.8000  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 bb13 0.0 1.4170 1.4300  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 aat 0.0 135.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2  class2 bb13 0.0 1.5980 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 aat 0.0 135.0000 125.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=  class2 bb13 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 aat 0.0 135.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1  class2 bb13 0.0 1.5980 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 aat 0.0 135.0000 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4  class2 bb13 0.0 1.5980 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 aat 0.0 135.0000 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a  class2 bb13 0.0 1.5980 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 aat 0.0 120.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 bb13 0.0 1.0310 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 aat 0.0 120.0000 125.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2=  class2 bb13 0.0 1.0310 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 aat 0.0 120.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 bb13 0.0 1.0310 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 aat 0.0 120.0000 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4  class2 bb13 0.0 1.0310 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 aat 0.0 120.0000 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a  class2 bb13 0.0 1.0310 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 aat 0.0 110.8860 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 bb13 0.0 1.1010 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 aat 0.0 110.8860 102.9000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 bb13 0.0 1.1010 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 aat 0.0 110.8860 102.5000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4  class2 bb13 0.0 1.1010 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 mbt 0.0 0.0 0.0 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 aat 0.0 107.4990 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 bb13 0.0 1.1010 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 mbt 0.0 0.0 0.0 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 aat 0.0 117.3170 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 bb13 0.0 1.5300 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 aat 0.0 120.0010 107.3650  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2  class2 bb13 0.0 1.4170 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 aat 0.0 120.0010 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 bb13 0.0 1.4170 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 aat 0.0 120.0010 108.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 bb13 0.0 1.4170 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 aat 0.0 120.0010 110.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a  class2 bb13 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 1.8000 0.0 0.5000 0.0 2.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 mbt 0.0000 0.0000 0.0000 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 aat 0.0 125.0000 135.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=  class2 bb13 0.0 1.5980 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 aat 0.0 110.0330 135.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4=  class2 bb13 0.0 1.4300 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 aat 0.0 120.0000 112.2150  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2  class2 bb13 0.0 1.0310 1.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 aat -3.7880 120.0000 110.0330  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1  class2 bb13 0.0 1.0310 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 0.0000 0.0 0.0000 0.0 -0.3690 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 aat -11.1020 119.3000 120.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1  class2 bb13 0.0 1.8000 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 mbt 0.0 0.0 0.0 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 aat 0.0 109.6000 120.0000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1  class2 bb13 0.0 1.7890 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 aat -19.9340 110.8860 119.3000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=  class2 bb13 0.0 1.1010 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 aat -16.0180 110.8860 102.9000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1  class2 bb13 0.0 1.1010 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 mbt 0.0 0.0 0.0 1.8000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 aat -25.5460 102.5000 110.8860  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1  class2 bb13 0.0 1.8000 1.1010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 1.2660 0.0 -0.7740 0.0 0.0380 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 mbt -0.4140 -2.8620 0.0070 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 aat -9.6280 107.4990 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1  class2 bb13 0.0 1.1010 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 mbt -2.3800 2.5290 -0.7300 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 aat -8.8980 117.3170 117.2000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1  class2 bb13 0.0 1.5300 1.0310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 -0.1510 0.0 0.0100 0.0 -0.1860 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 mbt -3.5150 -2.2980 -1.2770 1.5300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 aat -27.5060 110.7700 117.3170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 bb13 0.0 1.1010 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 0.0970 0.0 0.0720 0.0 -0.2580 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 mbt 0.0000 0.0000 0.0000 1.5300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 aat 0.0000 112.6700 117.3170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 bb13 0.0 1.5300 1.4740  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 aat 0.0 120.0010 109.6000  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=  class2 bb13 0.0 1.4170 1.5980  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 mbt 0.0 0.0 0.0 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 aat 0.0 120.0010 108.2310  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1  class2 bb13 0.0 1.4170 1.4300  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 0.0000 0.0 2.2700 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 aat 0.0 117.9400 120.0010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 bb13 0.0 1.0982 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 0.0000 0.0 5.4770 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 aat 0.0 118.9000 120.0010  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 bb13 0.0 1.4170 1.7890  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 0.1863 0.0 -0.4338 0.0 -0.2121 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 mbt 0.0000 0.9241 -0.5889 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 aat -10.5093 108.7280 105.8000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1  class2 bb13 0.0 1.1010 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 mbt -6.8007 -4.6546 -1.4101 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 aat -16.4438 104.5000 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1  class2 bb13 0.0 1.4200 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 mbt -6.8007 -4.6546 -1.4101 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 aat -16.4438 104.5000 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1  class2 bb13 0.0 1.4200 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 0.9513 0.0 0.1155 0.0 0.0720 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 mbt 0.0 0.0 0.0 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 aat 0.0 102.9695 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1  class2 bb13 0.0 1.3768 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 0.9513 0.0 0.1155 0.0 0.0720 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 mbt 0.0 0.0 0.0 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 aat 0.0 102.9695 108.7280  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1  class2 bb13 0.0 1.3768 1.1010  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 mbt 1.2472 0.0000 0.7485 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 aat -12.1038 111.2700 105.8000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1  class2 bb13 0.0 1.5300 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 mbt -5.9288 -2.7007 -0.3175 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 aat -19.0059 111.2700 104.5000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 mbt -5.9288 -2.7007 -0.3175 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 aat -19.0059 111.2700 104.5000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 aat -14.0484 105.0000 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 bb13 0.0 1.4350 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 aat -14.0484 105.0000 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 bb13 0.0 1.4350 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 aat -14.0484 105.0000 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 bb13 0.0 1.4350 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 aat -14.0484 111.2700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 bb13 0.0 1.4200 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 aat -14.0484 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 aat -14.0484 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 aat -14.0484 111.2700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 bb13 0.0 1.4200 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 aat -14.0484 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 mbt -17.2585 -3.6157 -0.8364 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 aat -14.0484 111.2700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 mbt -16.7975 -1.2296 -0.2750 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 aat -20.2006 110.7700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 bb13 0.0 1.1010 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 mbt -16.7975 -1.2296 -0.2750 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 aat -20.2006 110.7700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2  class2 bb13 0.0 1.1010 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 mbt -16.7975 -1.2296 -0.2750 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 aat -20.2006 110.7700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2  class2 bb13 0.0 1.1010 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 mbt -21.8842 -7.6764 -0.6868 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 aat -29.0420 112.6700 105.0000  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 bb13 0.0 1.5300 1.4350  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 mbt -21.8842 -7.6764 -0.6868 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 aat -29.0420 112.6700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 mbt -21.8842 -7.6764 -0.6868 1.5300  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 aat -29.0420 112.6700 111.2700  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 0.0000 0.0 1.5000 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 mbt 0.0 0.0 0.0 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 aat 0.0 123.4200 102.9695  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4  class2 bb13 0.0 1.4170 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 0.0000 0.0 1.5000 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 mbt 0.0 0.0 0.0 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 aat 0.0 123.4200 102.9695  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4  class2 bb13 0.0 1.4170 1.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 aat 0.0 159.0000 110.7000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z  class2 bb13 0.0 1.6400 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 aat 0.0 159.0000 107.4000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1  class2 bb13 0.0 1.6400 1.4783  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 aat 0.0 159.0000 114.9060  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4  class2 bb13 0.0 1.6400 1.8995  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 aat 0.0 159.0000 114.9060  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a  class2 bb13 0.0 1.6400 1.8634  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 -0.2250 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 aat 0.0 110.7000 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4  class2 bb13 0.0 1.6400 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 aat 0.0 107.4000 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4  class2 bb13 0.0 1.4783 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 mbt 0.0 0.0 0.0 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 aat 0.0 114.9060 159.0000  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4  class2 bb13 0.0 1.8995 1.6400  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 aat 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4  class2 bb13 0.0 1.8995 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 aat 0.0 112.6700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n  class2 bb13 0.0 1.8995 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 aat 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2  class2 bb13 0.0 1.8995 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 aat 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2  class2 bb13 0.0 1.8995 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 aat 0.0 112.6700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z  class2 bb13 0.0 1.8995 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 aat 0.0 112.6700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2=  class2 bb13 0.0 1.8995 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 aat 0.0 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1  class2 bb13 0.0 1.8995 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 aat 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4  class2 bb13 0.0 1.8995 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 aat 0.0 112.6700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a  class2 bb13 0.0 1.8995 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 aat 0.0 105.0000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4  class2 bb13 0.0 1.4350 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 aat 0.0 105.0000 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n  class2 bb13 0.0 1.4350 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 aat 0.0 105.0000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2  class2 bb13 0.0 1.4350 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 aat 0.0 105.0000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2  class2 bb13 0.0 1.4350 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 aat 0.0 105.0000 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z  class2 bb13 0.0 1.4350 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 aat 0.0 105.0000 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2=  class2 bb13 0.0 1.4350 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 aat 0.0 105.0000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1  class2 bb13 0.0 1.4350 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 aat 0.0 105.0000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4  class2 bb13 0.0 1.4350 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 aat 0.0 105.0000 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a  class2 bb13 0.0 1.4350 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 aat 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4  class2 bb13 0.0 1.4200 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 aat 0.0 111.2700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n  class2 bb13 0.0 1.4200 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 aat 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 aat 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 aat 0.0 111.2700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z  class2 bb13 0.0 1.4200 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 aat 0.0 111.2700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2=  class2 bb13 0.0 1.4200 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 aat 0.0 111.2700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1  class2 bb13 0.0 1.4200 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 aat 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4  class2 bb13 0.0 1.4200 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 aat 0.0 111.2700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a  class2 bb13 0.0 1.4200 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 aat 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4  class2 bb13 0.0 1.4200 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 aat 0.0 111.2700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n  class2 bb13 0.0 1.4200 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 aat 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 aat 0.0 111.2700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2  class2 bb13 0.0 1.4200 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 aat 0.0 111.2700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z  class2 bb13 0.0 1.4200 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 aat 0.0 111.2700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2=  class2 bb13 0.0 1.4200 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 aat 0.0 111.2700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1  class2 bb13 0.0 1.4200 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 aat 0.0 111.2700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4  class2 bb13 0.0 1.4200 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 aat 0.0 111.2700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a  class2 bb13 0.0 1.4200 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 aat 0.0 110.9900 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4  class2 bb13 0.0 1.4814 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 aat 0.0 110.9900 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n  class2 bb13 0.0 1.4814 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 aat 0.0 110.9900 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2  class2 bb13 0.0 1.4814 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 aat 0.0 110.9900 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2  class2 bb13 0.0 1.4814 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 aat 0.0 110.9900 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z  class2 bb13 0.0 1.4814 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 aat 0.0 110.9900 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2=  class2 bb13 0.0 1.4814 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 aat 0.0 110.9900 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1  class2 bb13 0.0 1.4814 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 aat 0.0 110.9900 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4  class2 bb13 0.0 1.4814 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 aat 0.0 110.9900 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a  class2 bb13 0.0 1.4814 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 aat 0.0 117.3170 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4  class2 bb13 0.0 1.4740 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 aat 0.0 117.3170 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n  class2 bb13 0.0 1.4740 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 aat 0.0 117.3170 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2  class2 bb13 0.0 1.4740 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 aat 0.0 117.3170 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2  class2 bb13 0.0 1.4740 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 aat 0.0 117.3170 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z  class2 bb13 0.0 1.4740 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 aat 0.0 117.3170 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2=  class2 bb13 0.0 1.4740 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 aat 0.0 117.3170 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1  class2 bb13 0.0 1.4740 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 aat 0.0 117.3170 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4  class2 bb13 0.0 1.4740 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 aat 0.0 117.3170 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a  class2 bb13 0.0 1.4740 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 aat 0.0 110.7700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4  class2 bb13 0.0 1.1010 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 aat 0.0 110.7700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n  class2 bb13 0.0 1.1010 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 aat 0.0 110.7700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2  class2 bb13 0.0 1.1010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 aat 0.0 110.7700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2  class2 bb13 0.0 1.1010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 aat 0.0 110.7700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z  class2 bb13 0.0 1.1010 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 aat 0.0 110.7700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2=  class2 bb13 0.0 1.1010 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 aat 0.0 110.7700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1  class2 bb13 0.0 1.1010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 aat 0.0 110.7700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4  class2 bb13 0.0 1.1010 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 aat 0.0 110.7700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a  class2 bb13 0.0 1.1010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 aat 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4  class2 bb13 0.0 1.5300 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 aat 0.0 112.6700 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n  class2 bb13 0.0 1.5300 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 aat 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 aat 0.0 112.6700 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2  class2 bb13 0.0 1.5300 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 aat 0.0 112.6700 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z  class2 bb13 0.0 1.5300 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 aat 0.0 112.6700 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2=  class2 bb13 0.0 1.5300 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 aat 0.0 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1  class2 bb13 0.0 1.5300 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 aat 0.0 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4  class2 bb13 0.0 1.5300 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 aat 0.0 112.6700 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a  class2 bb13 0.0 1.5300 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 aat 0.0 108.4000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4  class2 bb13 0.0 1.5010 1.8995  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 aat 0.0 108.4000 105.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n  class2 bb13 0.0 1.5010 1.4350  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 aat 0.0 108.4000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2  class2 bb13 0.0 1.5010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 aat 0.0 108.4000 111.2700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2  class2 bb13 0.0 1.5010 1.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 aat 0.0 108.4000 110.9900  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z  class2 bb13 0.0 1.5010 1.4814  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 aat 0.0 108.4000 117.3170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2=  class2 bb13 0.0 1.5010 1.4740  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 aat 0.0 108.4000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 bb13 0.0 1.5010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 aat 0.0 108.4000 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4  class2 bb13 0.0 1.5010 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 aat 0.0 108.4000 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a  class2 bb13 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 aat 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4  class2 bb13 0.0 1.8634 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 aat 0.0 120.0000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4=  class2 bb13 0.0 1.8634 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2  class2 bb13 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2  class2 bb13 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2  class2 bb13 0.0 1.8634 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 aat 0.0 120.0000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o  class2 bb13 0.0 1.8634 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 aat 0.0 120.0000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m  class2 bb13 0.0 1.8634 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 aat 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2=  class2 bb13 0.0 1.8634 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 aat 0.0 120.0000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1  class2 bb13 0.0 1.8634 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 aat 0.0 120.0000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4  class2 bb13 0.0 1.8634 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 aat 0.0 120.0000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime  class2 bb13 0.0 1.8634 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 aat 0.0 120.0000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a  class2 bb13 0.0 1.8634 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 aat 0.0 120.0010 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4  class2 bb13 0.0 1.7890 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 aat 0.0 120.0010 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4=  class2 bb13 0.0 1.7890 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 aat 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2  class2 bb13 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 aat 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2  class2 bb13 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 aat 0.0 120.0010 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2  class2 bb13 0.0 1.7890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 aat 0.0 120.0010 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o  class2 bb13 0.0 1.7890 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 aat 0.0 120.0010 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m  class2 bb13 0.0 1.7890 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 aat 0.0 120.0010 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2=  class2 bb13 0.0 1.7890 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 aat 0.0 120.0010 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1  class2 bb13 0.0 1.7890 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 aat 0.0 120.0010 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4  class2 bb13 0.0 1.7890 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 aat 0.0 120.0010 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime  class2 bb13 0.0 1.7890 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 aat 0.0 120.0010 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a  class2 bb13 0.0 1.7890 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4  class2 bb13 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 aat 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 bb13 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 aat 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 bb13 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 aat 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 bb13 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 bb13 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 aat 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1  class2 bb13 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 aat 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4  class2 bb13 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 aat 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 bb13 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 aat 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 bb13 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4  class2 bb13 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 aat 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 bb13 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 aat 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 bb13 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 aat 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 bb13 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 bb13 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 aat 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1  class2 bb13 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 aat 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4  class2 bb13 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 aat 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 bb13 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 aat 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 bb13 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4  class2 bb13 0.0 1.3768 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 aat 0.0 123.4200 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4=  class2 bb13 0.0 1.3768 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 aat 0.0 123.4200 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2  class2 bb13 0.0 1.3768 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 aat 0.0 123.4200 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o  class2 bb13 0.0 1.3768 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 aat 0.0 123.4200 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m  class2 bb13 0.0 1.3768 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 aat 0.0 123.4200 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2=  class2 bb13 0.0 1.3768 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 aat 0.0 123.4200 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1  class2 bb13 0.0 1.3768 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 aat 0.0 123.4200 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4  class2 bb13 0.0 1.3768 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 aat 0.0 123.4200 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime  class2 bb13 0.0 1.3768 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 aat 0.0 123.4200 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a  class2 bb13 0.0 1.3768 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 aat 0.0 118.8000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4  class2 bb13 0.0 1.4300 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 aat 0.0 118.8000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4=  class2 bb13 0.0 1.4300 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 aat 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2  class2 bb13 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 aat 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2  class2 bb13 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 aat 0.0 118.8000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2  class2 bb13 0.0 1.4300 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 aat 0.0 118.8000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o  class2 bb13 0.0 1.4300 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 aat 0.0 118.8000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m  class2 bb13 0.0 1.4300 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 aat 0.0 118.8000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2=  class2 bb13 0.0 1.4300 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 aat 0.0 118.8000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1  class2 bb13 0.0 1.4300 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 aat 0.0 118.8000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4  class2 bb13 0.0 1.4300 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 aat 0.0 118.8000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime  class2 bb13 0.0 1.4300 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 aat 0.0 118.8000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a  class2 bb13 0.0 1.4300 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 aat 0.0 120.7640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4  class2 bb13 0.0 1.3950 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 aat 0.0 120.7640 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4=  class2 bb13 0.0 1.3950 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 aat 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2  class2 bb13 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 aat 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2  class2 bb13 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 aat 0.0 120.7640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2  class2 bb13 0.0 1.3950 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 aat 0.0 120.7640 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o  class2 bb13 0.0 1.3950 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 aat 0.0 120.7640 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m  class2 bb13 0.0 1.3950 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 aat 0.0 120.7640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2=  class2 bb13 0.0 1.3950 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 aat 0.0 120.7640 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1  class2 bb13 0.0 1.3950 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 aat 0.0 120.7640 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4  class2 bb13 0.0 1.3950 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 aat 0.0 120.7640 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime  class2 bb13 0.0 1.3950 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 aat 0.0 120.7640 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a  class2 bb13 0.0 1.3950 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 aat 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4  class2 bb13 0.0 1.4000 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 aat 0.0 120.0000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=  class2 bb13 0.0 1.4000 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2  class2 bb13 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2  class2 bb13 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 aat 0.0 120.0000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2  class2 bb13 0.0 1.4000 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 aat 0.0 120.0000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o  class2 bb13 0.0 1.4000 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 aat 0.0 120.0000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m  class2 bb13 0.0 1.4000 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 aat 0.0 120.0000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2=  class2 bb13 0.0 1.4000 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 aat 0.0 120.0000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1  class2 bb13 0.0 1.4000 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 aat 0.0 120.0000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4  class2 bb13 0.0 1.4000 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 aat 0.0 120.0000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime  class2 bb13 0.0 1.4000 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 aat 0.0 120.0000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a  class2 bb13 0.0 1.4000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 aat 0.0 117.9400 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4  class2 bb13 0.0 1.0982 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 aat 0.0 117.9400 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=  class2 bb13 0.0 1.0982 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 aat 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 bb13 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 aat 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 bb13 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 aat 0.0 117.9400 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 bb13 0.0 1.0982 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 aat 0.0 117.9400 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o  class2 bb13 0.0 1.0982 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 aat 0.0 117.9400 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m  class2 bb13 0.0 1.0982 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 aat 0.0 117.9400 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2=  class2 bb13 0.0 1.0982 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 aat 0.0 117.9400 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 bb13 0.0 1.0982 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 aat 0.0 117.9400 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4  class2 bb13 0.0 1.0982 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 aat 0.0 117.9400 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime  class2 bb13 0.0 1.0982 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 aat 0.0 117.9400 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a  class2 bb13 0.0 1.0982 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 aat 0.0 120.0500 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4  class2 bb13 0.0 1.5010 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 aat 0.0 120.0500 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4=  class2 bb13 0.0 1.5010 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 aat 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2  class2 bb13 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 aat 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2  class2 bb13 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 aat 0.0 120.0500 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2  class2 bb13 0.0 1.5010 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 aat 0.0 120.0500 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o  class2 bb13 0.0 1.5010 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 aat 0.0 120.0500 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m  class2 bb13 0.0 1.5010 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 aat 0.0 120.0500 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2=  class2 bb13 0.0 1.5010 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 aat 0.0 120.0500 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 bb13 0.0 1.5010 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 aat 0.0 120.0500 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4  class2 bb13 0.0 1.5010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 aat 0.0 120.0500 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime  class2 bb13 0.0 1.5010 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 aat 0.0 120.0500 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a  class2 bb13 0.0 1.5010 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 aat 0.0 116.0640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4  class2 bb13 0.0 1.4890 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 aat 0.0 116.0640 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4=  class2 bb13 0.0 1.4890 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 aat 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2  class2 bb13 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 aat 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2  class2 bb13 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 aat 0.0 116.0640 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2  class2 bb13 0.0 1.4890 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 aat 0.0 116.0640 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o  class2 bb13 0.0 1.4890 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 aat 0.0 116.0640 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m  class2 bb13 0.0 1.4890 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 aat 0.0 116.0640 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2=  class2 bb13 0.0 1.4890 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 aat 0.0 116.0640 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1  class2 bb13 0.0 1.4890 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 aat 0.0 116.0640 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4  class2 bb13 0.0 1.4890 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 aat 0.0 116.0640 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime  class2 bb13 0.0 1.4890 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 aat 0.0 116.0640 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a  class2 bb13 0.0 1.4890 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 aat 0.0 118.9000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 bb13 0.0 1.4170 1.8634  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 aat 0.0 118.9000 120.0010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 bb13 0.0 1.4170 1.7890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 aat 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 bb13 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 aat 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 bb13 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 aat 0.0 118.9000 123.4200  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 bb13 0.0 1.4170 1.3768  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 aat 0.0 118.9000 118.8000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 bb13 0.0 1.4170 1.4300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 aat 0.0 118.9000 120.7640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 bb13 0.0 1.4170 1.3950  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 aat 0.0 118.9000 120.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 bb13 0.0 1.4170 1.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 aat 0.0 118.9000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 bb13 0.0 1.4170 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 aat 0.0 118.9000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 bb13 0.0 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 aat 0.0 118.9000 116.0640  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 bb13 0.0 1.4170 1.4890  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 0.0000 0.0 4.5000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 mbt 0.0 0.0 0.0 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 aat 0.0 118.9000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 bb13 0.0 1.4170 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 -0.1432 0.0 0.0617 0.0 -0.1530 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 mbt -14.2610 -0.5322 -0.4864 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 aat -12.5640 110.7700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1  class2 bb13 0.0 1.1010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 0.0000 0.0 0.0316 0.0 -0.1681 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 mbt -14.8790 -3.6581 -0.3138 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 aat -16.1640 112.6700 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1  class2 bb13 0.0 1.5300 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 0.0000 0.0 0.0514 0.0 -0.1430 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 mbt -17.7870 -7.1877 0.0000 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 aat -22.0450 112.6700 112.6700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4  class2 bb13 0.0 1.5300 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 mbt 0.0000 0.0000 0.0000 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 aat 0.0 108.4000 110.7700  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1  class2 bb13 0.0 1.5010 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 mbt 0.0000 0.0000 0.0000 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 aat 0.0 120.0500 108.4000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4  class2 bb13 0.0 1.4170 1.5300  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 mbt 0.0 0.0 0.0 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 aat 0.0 120.0500 111.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a  class2 bb13 0.0 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 -0.6900 0.0 0.5097 0.0 0.0095 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 mbt 1.1580 3.2697 3.5132 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 aat -4.6072 123.4200 108.1900  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1  class2 bb13 1.1590 1.4170 0.9494  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 0.0000 0.0 1.7234 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 mbt 0.0000 5.5432 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 aat 4.2296 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2  class2 bb13 -2.0517 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 0.0000 0.0 1.7234 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 mbt 0.0000 5.5432 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 aat 4.2296 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2  class2 bb13 -2.0517 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 0.0000 0.0 1.7234 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 mbt 0.0000 5.5432 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 aat 4.2296 117.9400 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2  class2 bb13 -2.0517 1.0982 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.8498 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 mbt 0.0000 4.8255 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 aat -21.0247 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2  class2 bb13 -2.2436 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.8498 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 mbt 0.0000 4.8255 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 aat -21.0247 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2  class2 bb13 -2.2436 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 0.0000 0.0 4.8498 0.0 0.0000 0.0  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 mbt 0.0000 4.8255 0.0000 1.4170  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 aat -21.0247 118.9000 123.4200  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 bb13 -2.2436 1.4170 1.3768  # (ver=1.0, ref=3)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 mbt -5.5679 1.4083 0.3010 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 aat -5.8888 120.0500 111.0000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1  class2 bb13 -3.4826 1.4170 1.1010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 0.0000 0.0 2.3500 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 mbt 0.0000 4.8228 0.0000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 aat 0.3598 117.9400 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1  class2 bb13 -1.7077 1.0982 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 0.0000 0.0 1.5590 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 mbt 0.0000 3.9421 0.0000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 aat 4.4444 120.0500 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1  class2 bb13 0.8743 1.5010 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 0.0000 0.0 3.9661 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 mbt 0.0000 -1.1521 0.0000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 aat -4.8141 118.9000 117.9400  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 bb13 -6.2741 1.4170 1.0982  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 0.0000 0.0 4.4072 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 mbt 0.0000 9.1792 0.0000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 aat -14.4097 118.9000 120.0500  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 bb13 2.5085 1.4170 1.5010  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 8.3667 0.0 1.2000 0.0 0.0000 0.0  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 mbt 27.5989 -2.3120 0.0000 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 aat 0.0000 118.9000 118.9000  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 bb13 53.0000 1.4170 1.4170  # (ver=1.0, ref=1)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 -0.4066 0.0 1.2513 0.0 -0.7507 0.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=7)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=6)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 0.0000 0.0 1.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 5.7080 0.0 2.1180 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 5.7080 0.0 2.1180 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 5.7080 0.0 2.1180 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 5.7080 0.0 2.1180 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 0.0000 0.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=4)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 mbt 0.0 0.0 0.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 aat 0.0 120.0 120.0  # (ver=1.0, ref=2)
-    dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X  class2 bb13 0.0 1.0 1.0  # (ver=1.0, ref=2)
-  }  # end of dihedral_coeff commands
-
-
-  # --------------- Improper Interactions: ---------------------
-
-
-  # -- Rules for generating (4-body) "improper" interactions: --
-  #  ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]
-
-  write_once("Data Impropers By Type (cenJsortIKL)") {
-    @improper:c4,c4,c4,c4,c4,c4,c4,c4  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4
-    @improper:c3a,c4,h1,h1,c3a,c4,h1,h1  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c4,c4,h1,o2,c4,c4,h1,o2  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2
-    @improper:h1,c4,h1,n2=,h1,c4,h1,n2=  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2=
-    @improper:h1,c4,h1,si4,h1,c4,h1,si4  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c4,si4,c4,h1,c4,si4,c4,h1  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:h1,c4,h1,h1,h1,c4,h1,h1  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c4,c4,c4,h1,c4,c4,c4,h1  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c4,si4,c4,si4,c4,si4,c4,si4  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c4,c4,h1,h1,c4,c4,h1,h1  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:h1,si4,h1,h1,h1,si4,h1,h1  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:h1,si4,si4,si4,h1,si4,si4,si4  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c4,si4,si4,si4,c4,si4,si4,si4  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c3a,c4,c4,h1,c3a,c4,c4,h1  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1  @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c4,si4,h1,si4,c4,si4,h1,si4  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c4,c4,c4,o2,c4,c4,c4,o2  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ao2,d*,io2
-    @improper:h1,c4,h1,o2,h1,c4,h1,o2  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2
-    @improper:c4,c4,h1,n2=,c4,c4,h1,n2=  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2=
-    @improper:c4,si4,h1,h1,c4,si4,h1,h1  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
-    @improper:h1,si4,h1,si4,h1,si4,h1,si4  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1=  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ao1=,d*,io1=
-    @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an2=,d*,in2=
-    @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac3prime,d*,ic3prime
-    @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,asi4,d*,isi4
-    @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ap4=,d*,ip4=
-    @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime
-    @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m
-    @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o
-    @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n  @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2n,d*,io2
-    @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ao2,d*,io2
-    @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1=  @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
-    @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ah1,d*,ih1
-    @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2,d*,io2
-    @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1=  @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
-    @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1=  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
-    @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4
-    @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a
-    @improper:c3a,c3prime,c3prime,n3m,X,X,X,X  @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m
-    @improper:c3a,o1=,c3prime,n3m,X,X,X,X  @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,io1= @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m
-  }  # end of "Data Impropers By Type" section
-
-
-
-  # ------- Improper Force Field Parameters: -------
-  # For an explanation of these parameters, visit:
-    # http://lammps.sandia.gov/doc/improper_class2.html
-
-# Syntax:  
-  # improper_coeff ImproperTypeName  ImproperStyle  parameters...
-
-
-  write_once("In Settings") {
-    improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4  class2  0.0 0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4  class2 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1  class2 aa 2.3794 3.0118 2.3794 111.0000 111.0000 107.6600  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2  class2  0.0 0.0  # (ver=1.0, ref=3)
-    improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2  class2 aa 3.9177 2.5926 0.1689 110.7700 111.2700 108.7280  # (ver=1.0, ref=3)
-    improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2=  class2  0.0 0.0  # (ver=1.0, ref=4)
-    improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2=  class2 aa 1.7680 1.7680 -2.9470 107.6600 107.4990 107.4990  # (ver=1.0, ref=4)
-    improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4  class2 aa 0.0000 0.0000 2.2050 107.6600 112.0355 112.0355  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1  class2 aa 3.3827 3.3827 2.7963 113.1855 112.0977 112.0977  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1  class2 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1  class2  0.0 0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1  class2 aa -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4  class2 aa 1.3465 1.3465 2.0805 113.1855 113.0000 113.0000  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1  class2 aa 0.2738 -0.4825 0.2738 110.7700 110.7700 107.6600  # (ver=1.0, ref=7)
-    improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1  class2 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4  class2 aa 4.1996 3.4924 4.1996 112.0893 112.0893 114.2676  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4  class2 aa 4.5272 -5.6849 4.5272 113.0000 113.0000 114.2676  # (ver=1.0, ref=10)
-    improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1  class2  0.0 0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1  class2 aa -1.8202 2.0403 1.0827 108.4000 111.0000 110.7700  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1  class2 aa -1.7653 0.0 -1.7653 107.8594 107.8594 107.6600  # (ver=1.0, ref=7)
-    improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4  class2 aa 3.4758 0.0 -2.9623 112.0977 113.0000 112.0893  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2  class2  0.0 0.0  # (ver=1.0, ref=3)
-    improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2  class2 aa -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700  # (ver=1.0, ref=3)
-    improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2  class2  0.0 0.0  # (ver=1.0, ref=3)
-    improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2  class2 aa 2.4259 2.4259 2.1283 107.6600 108.7280 108.7280  # (ver=1.0, ref=3)
-    improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2=  class2  0.0 0.0  # (ver=1.0, ref=4)
-    improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2=  class2 aa 2.7530 1.0910 -1.3060 110.7700 117.3170 107.4990  # (ver=1.0, ref=4)
-    improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1  class2 aa 4.4559 4.6809 4.4559 112.0977 112.0977 108.6051  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4  class2  0.0 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4  class2 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893  # (ver=1.0, ref=10)
-    improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1=  class2  30.0000 -0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1=  class2 aa 0.0 0.0 0.0 108.4400 125.5320 121.5420  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2  8.0000 -0.0  # (ver=1.0, ref=4)
-    improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2=  class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000  # (ver=1.0, ref=4)
-    improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime  class2  0.0000 -0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime  class2 aa 0.0 0.0 0.0 120.0700 120.0700 121.9556  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2  5.3654 0.0  # (ver=1.0, ref=10)
-    improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4  class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000  # (ver=1.0, ref=10)
-    improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2  6.7090 -0.0  # (ver=1.0, ref=4)
-    improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=  class2 aa 0.0 0.0 0.0 118.9000 120.0010 120.0010  # (ver=1.0, ref=4)
-    improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2  17.0526 -0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime  class2 aa 0.0 0.0 0.0 118.9000 116.0640 116.0640  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2  17.0526 0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m  class2 aa 0.0 0.0 0.0 118.9000 120.7640 120.7640  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2  0.9194 -0.0  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o  class2 aa 0.0 0.0 0.0 118.9000 118.8000 118.8000  # (ver=1.0, ref=6)
-    improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n  class2  45.0000 -0.0  # (ver=1.0, ref=6)
-    improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n  class2 aa 0.0 0.0 0.0 128.0000 112.8000 112.8000  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2  13.0421 -0.0  # (ver=1.0, ref=3)
-    improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2  class2 aa 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200  # (ver=1.0, ref=3)
-    improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1=  class2  38.5581 -0.0  # (ver=1.0, ref=6)
-    improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1=  class2 aa 0.0 0.0 0.0 115.7000 115.7000 128.0000  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2  4.8912 -0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1  class2 aa 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400  # (ver=1.0, ref=1)
-    improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2  class2  46.9264 0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2  class2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855  # (ver=1.0, ref=7)
-    improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1=  class2  44.3062 -0.0  # (ver=1.0, ref=6)
-    improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1=  class2 aa 0.0 0.0 0.0 117.5000 117.5000 128.0000  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1=  class2  36.2612 -0.0  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1=  class2 aa 0.0 0.0 0.0 117.7000 117.7000 128.0000  # (ver=1.0, ref=6)
-    improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2  7.8153 -0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4  class2 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2  7.1794 -0.0  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a  class2 aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000  # (ver=1.0, ref=1)
-    improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X  class2  0.0000 -0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X  class2 aa 0.0 0.0 0.0 120.0 120.0 120.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X  class2  30.0000 -0.0  # (ver=1.0, ref=7)
-    improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X  class2 aa 0.0 0.0 0.0 120.0 120.0 120.0  # (ver=1.0, ref=7)
-  }  # end of improper_coeff commands
-
-
-
-
-
-
-  # -------------------- Select LAMMPS style(s) ------------------
-
-
-  # LAMMPS supports many different kinds of bonded and non-bonded
-  # interactions which can be selected at run time.  Eventually
-  # we must inform LAMMPS which of them we will need.  We specify
-  # this in the "In Init" section: 
-
-  write_once("In Init") {
-    units real
-    atom_style full
-    bond_style hybrid class2
-    # http://lammps.sandia.gov/doc/bond_class2.html
-
-    angle_style hybrid class2
-    # http://lammps.sandia.gov/doc/angle_class2.html
-
-    dihedral_style hybrid class2
-    # http://lammps.sandia.gov/doc/dihedral_class2.html
-
-    improper_style hybrid class2
-    # http://lammps.sandia.gov/doc/improper_class2.html
-
-    pair_style hybrid lj/class2/coul/long 10.0
-    # http://lammps.sandia.gov/doc/pair_class2.html
-
-    pair_modify mix sixthpower tail yes
-    special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
-    kspace_style pppm 0.0001
-  } #end of init parameters
-
-}  # COMPASS
-
-#
-# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:
-#          special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
-#          (See http://lammps.sandia.gov/doc/special_bonds.html for details)
-
-
-
-
-# ---- templates from the original .frc file used for atom type selection: ---
-# 
-# type: ?
-#   template: (>*)
-# end_type
-# 
-# type: ar
-#   template: (>Ar)
-# end_type
-# 
-# type:c1o
-#   template: [>C[~O]]
-# end_type
-# 
-# type:c2=
-#   template: [>C[~*][~*]]
-# end_type
-# 
-# type:c3'
-#     template: (>C (~O) (~*) (~*))
-#     atom_test:1
-#         hybridization:sp2
-#     end_test
-#     atom_test:3
-#         allowed_elements: C, H
-#     end_test
-#     atom_test:4
-#         allowed_elements: O, N
-#     end_test
-# end_type
-# 
-# type:c3a
-#   template:(>C(~*)(~*)(~*))
-#   atom_test:1
-#     hybridization: SP2
-#     aromaticity:AROMATIC
-#   end_test
-# end_type
-# 
-# type:c3a
-#   template: [>C(-*)(:*)(:*)]
-#   atom_test:1
-#     hybridization:SP2
-#     aromaticity:NON_AROMATIC
-#   end_test
-# end_type
-# 
-# type:c4
-#   template: (>C(-*)(-*)(-*)(-*))
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-# end_type
-# 
-# type:c41o
-#   template: [>C(-O(-*))(-H)(-H)(-H)]
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-#   atom_test:3
-#     allowed_elements:C,H
-# end_type
-# 
-# type: c43
-#   template: (>C(-H)(-*)(-*)(-*))
-#   atom_test:1
-#         hybridization:SP3
-#   atom_test:3
-#     disallowed_elements:H
-#   atom_test:4
-#     disallowed_elements:H
-#   atom_test:5
-#     disallowed_elements:H
-#   end_test
-# end_type
-# 
-# type:c43o
-#   template: [>C(-O(-H))(-H)(-C)(-C)]
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-# end_type
-# 
-# type: c44
-#   template: (>C(-*)(-*)(-*)(-*))
-#   atom_test:1
-#         hybridization:SP3
-#   atom_test:2
-#     disallowed_elements:H
-#   atom_test:3
-#     disallowed_elements:H
-#   atom_test:4
-#     disallowed_elements:H
-#   atom_test:5
-#     disallowed_elements:H
-#   end_test
-# end_type
-# 
-# type: c4o
-#   template: (>C(-O)(-*)(-*)(-*))
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-# end_type
-# 
-# type: c4z
-#   template: (>C(-N(~N(~N)))(-*)(-*)(-*))
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-# end_type
-# 
-# type:h1
-#   template: (>H (-*) )
-#   atom_test:2
-#     allowed_elements:C,Si
-#   end_test
-# end_type
-# 
-# type:h1h
-#   template: [>H[-H]]
-# end_type
-# 
-# type:h1o
-#   template: (>H(-*))
-#   atom_test:2
-#     allowed_elements:O,N,F
-#   end_test
-# end_type
-# 
-# type: he
-#   template: (>He)
-# end_type
-# 
-# type: kr
-#   template: (>Kr)
-# end_type
-# 
-# type:n1n
-#   template: [>N[~N]]
-# end_type
-# 
-# type:n1o
-#   template: [>N[~O]]
-# end_type
-# 
-# type:n1z
-#   template: [>N[~N[~N(~*)]]]
-# end_type
-# 
-# type:n2=
-#   template: [>N(~*)(~*)]
-# end_type
-# 
-# type:n2o
-#   template: [>N[~O][~O]]
-# end_type
-# 
-# type:n2t
-#   template: [>N[~N][~N(~*)]]
-# end_type
-# 
-# type:n2z
-#   template: (>N[~N[~N]](~*))
-# end_type
-# 
-# type: n3m
-#   template: (>N(-C[=O])(-C)(-C))
-#   atom_test:1
-#         hybridization:SP3
-#   end_test
-# end_type
-# 
-# type: n3o
-#   template: (>N[~O][~O](~O(~C)))
-# end_type
-# 
-# type: ne
-#   template: (>Ne)
-# end_type
-# 
-# type:o1=
-#   template: (>O(~*))
-#   atom_test:2
-#     allowed_elements:N,S,C
-#   end_test
-# end_type
-# 
-# type:o1=*
-#   template: [>O[~C[~O]]]
-# end_type
-# 
-# type:o12
-#   template: [>O[~N[~O](~*)]]
-# end_type
-# 
-# type:o1c
-#   template: [>O[~C]]
-# end_type
-# 
-# type:o1n
-#   template: [>O[~N]]
-# end_type
-# 
-# type:o1o
-#   template: [>O[~O]]
-# end_type
-# 
-# type:o2
-#   template: [>O(~*)(~*)]
-# end_type
-# 
-# type:o2e
-#   template: [>O(-C)(-C)]
-#    atom_test: 1
-#        aromaticity:NON_AROMATIC
-#    end_test
-# end_type
-# 
-# type:o2h
-#   template: (>O[-H](~*))
-# end_type
-# 
-# type:o2n
-#   template: (>O[~N[~O][~O]](~C))
-# end_type
-# 
-# type:o2s
-#   template: (>O[~C[~O](~*)](~C))
-# end_type
-# 
-# type: o2z
-#    template: (>O(-Si)(-*) )
-#    atom_test: 3
-#        allowed_elements: Si, H 
-#    end_test
-# end_type
-# 
-# type: p4=
-#    template: (>P(~*)(~*)(~*)(~*))
-# end_type
-# 
-# type:s1=
-#   template: [>S[~C[~S]]]
-# end_type
-# 
-# type:s2=
-#   template: [>S[~O][~O]]
-# end_type
-# 
-# type: si4
-#    template: (>Si(-*)(-*)(-*)(-*))
-# end_type
-# 
-# type: si4c
-#    template: (>Si(-O)(-*)(-*)(-*))
-#    atom_test: 3
-#        allowed_elements: O, C
-#    end_test
-#    atom_test: 4
-#        allowed_elements: O, C
-#    end_test
-#    atom_test: 5
-#        allowed_elements: O, C
-#    end_test
-# end_type
-# 
-# type: xe
-#   template: (>Xe)
-# end_type
-# 
-# precedence:
-# (?
-#   (ar)
-#   (c1o)
-#   (c2=)
-#   (c3a) (c3')
-#   (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
-#   (h1) (h1h) (h1o)
-#   (he)
-#   (kr)
-#   (n1n) (n1o) (n1z)
-#   (n2= (n2o) (n2t) (n2z) )
-#   (n3m) (n3o)
-#   (ne)
-#   (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
-#   (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
-#   (p4=)
-#   (s1=)
-#   (s2=)
-#   (si4 (si4c) )
-#   (xe)
-# )
-# end_precedence
-# 
-# 
-# 
-
-
-
-
-# ---- references from the original .frc file: ----
-
-# reference 1
-# @Author tester
-# @Date 01-Jun-09
-# Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
-# This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
-# we neither support this version, nor make any warranty as to the correctness of the parameters.
-# We have checked the numbers against the literature, but of course there may still be errors,
-# including errors of interpretation. Also, the current version of COMPASS may well be different 
-# that that originally published.
-# If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
-
-# reference 2
-# @Author tester
-# @Date 27-Jun-09
-# Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
-
-# reference 3
-# @Author tester
-# @Date 27-Jun-09
-# Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
-
-# reference 4
-# @Author tester
-# @Date 30-Jun-09
-# Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
-
-# reference 5
-# @Author tester
-# @Date 28-Jun-09
-# Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
-
-# reference 6
-# @Author tester
-# @Date 29-Jun-09
-# Parameters for nitrate esters from JPC B104, 2477-89 (2000)
-
-# reference 7
-# @Author tester
-# @Date 30-Jun-09
-# Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
-
-# reference 8
-# @Author tester
-# @Date 30-Jun-09
-# Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
-
-# reference 9
-# @Author tester
-# @Date 30-Jun-09
-# Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
-
-# reference 10
-# @Author tester
-# @Date 02-Jul-09
-# Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
-
-
-
-
-
-# ---- additional warnings: ----
-# WARNING: Undefined bond length (r0) in angle: h1 o2z si4
-# WARNING: Undefined bond length (r0) in angle: c4 n3 p4=
-# WARNING: Undefined bond length (r0) in angle: h1 n3 p4=
-# WARNING: Undefined bond length (r0) in angle: c4 o2 p4=
-# WARNING: Undefined bond length (r0) in angle: h1 o2 p4=
-# WARNING: Undefined bond length (r0) in angle: c3a p4= n3
-# WARNING: Undefined bond length (r0) in angle: h1 p4= n3
-# WARNING: Undefined bond length (r0) in angle: n2= p4= n3
-# WARNING: Undefined bond length (r0) in angle: n3 p4= n3
-# WARNING: Undefined bond length (r0) in angle: n3 p4= o2
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2=
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2=
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1=
-# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1
-# WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m
-# WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt
deleted file mode 100644
index 226e0eb297..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt
+++ /dev/null
@@ -1,73 +0,0 @@
-This directory contains scripts used for converting AMBER parameter files
-into moltemplate (.LT) format.  When a newer version of the AMBER parameters
-is eventually published, you can use these scripts to convert the new files
-again.  (Some tinkering may be necessary.)
-
-The main bash script is a wrapper which simply splits up the parameter (".dat")
-file into fragments which (it thinks) correspond to the mass, pair, bond,
-angle, dihedral, and improper section of the original .dat file.
-(However sometimes it gets this wrong and you have to split it up manually!)
-
-Then this bash script invokes the relevant python script to convert
-each section into .LT format:
-amberparm_to_mass.py
-amberparm_to_pair.py
-amberparm_to_bond.py
-amberparm_to_angle.py
-amberparm_to_dihedral.py
-amberparm_to_improper.py
-In case this goes wrong, you may have to run these scripts manaully.
-
-
-Find out how to run this bash script by invoking it without any arguments:
-
-./amberparm2lt.sh
-
------------- IMPORTANT ------------
-
-BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL
-PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE
-"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST.
-
-For example replace these two lines:
-
-X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
-X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
-
-with these two lines:
-
-X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
-X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
-
-Why:
-This is the order that moltemplate expects: generic first. specific last.
-So far only the improper dihedral parameters in the gaff.dat file seem
-to violate this order.  The bonds, angles and dihedrals seem to obey this,
-but check to make sure.
-
-
-There is a discussion of these parameters here:
-http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php
-
-excerpt:
-
-> > In the parm99 file (for example), sometimes the wild-card is used, as it
-> > is done in the following example:
-> >
-> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230
-> >
-> > The first example is the specific case while the second one is the generic
-> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral
-> > Angle, and how these dihedral parameters are used to calculate the
-> > energies. I am wondering what the difference between generic and specific
-> > case is for improper torsions.
->
-> "specific" torsions are search for first, and used if a match is found. If
-> no match is found, then a search is made to see if a "generic" (aka wild-card)
-> torsion with match.
-> ...good luck...dac
-
-Good luck
-
--Andrew
-2014-4-19
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh
deleted file mode 100755
index 98a77f3b05..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh
+++ /dev/null
@@ -1,204 +0,0 @@
-#!/bin/sh
-
-SYNTAX_MSG=$(cat <<EOF
-Typical Usage:
-
-amberparm2lt.sh gaff.dat GAFF > gaff.lt
-
-  You can also try:
-amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt
-  (However, this later usage may not work.
-  You may need to manually split the .dat file and run these scripts instead:
-  amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...)
-  Be sure that all of these .py files are in your PATH as well.)
-
-EOF
-)
-
-if [ "$#" != "2" ]; then
-    echo "${SYNTAX_MSG}" >&2
-    echo "" >&2
-    echo "Error: This script requires two arguments," >&2
-    echo "       1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2
-    echo "       2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2
-    echo "          (This may include the \"inherits\" keyword and parent classes.)" >&2
-    exit 1
-fi
-
-MOLTEMPLATE_USAGE_MSG=$(cat <<EOF
-#    Background information and usage explanation:
-# This file contanis a list of atom types and rules for generating bonded
-# interactions between these atoms (hopefully) according to AMBER conventions.
-# By using the atom types shown below in your own molecules, bonds and angular
-# interactions will be automatically generated.
-# AMBER (GAFF) force-field parameters will also be assigned to each angle
-# interaction (according to these atom types).
-# One way to apply the GAFF force field to a particular type of molecule, is
-# to use the "inherits" keyword when you define that molecule.  For example:
-# import("gaff.lt")
-# MoleculeType inherits GAFF {
-#   write_once("Data Atoms") {
-#     \$atom:C1 \$mol:... @atom:cx 0.0 4.183 3.194 13.285
-#     \$atom:C2 \$mol:... @atom:cx 0.0 4.291 4.618 13.382
-#        :       :         :
-#   }
-# }
-#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
-EOF
-)
-# (Note that the full name of the atom type in this example is "@atom:/GAFF/cx"
-#  You can always refer to atom types this way as well.  Using "inherits GAFF"
-#  allows you to use more conventient "@atom:cx" shorthand notation instead.)
-
-echo "####################################################################"
-echo "# To use this, LAMMPS currently must be compiled with the USER-MISC package."
-echo "# (Type \"make yes-user-misc\" into the shell before compiling LAMMPS.)"
-echo "####################################################################"
-echo "#    This moltemplate (LT) file was generated automatically using"
-echo "# amberparm2lt.sh $1 $2"
-echo "####################################################################"
-echo "$MOLTEMPLATE_USAGE_MSG"
-echo "####################################################################"
-echo "#    Moltemplate can not assign atom charge.  You must assign atomic"
-echo "# charges yourself.  (Moltemplate is only a simple text manipulation tool.)"
-echo "# You can do this afterwards using commands like \"set atom 70 charge -0.212\""
-echo "# For details, see http://lammps.sandia.gov/doc/set.html)"
-echo "####################################################################"
-echo ""
-echo ""
-
-
-if ! which ./amberparm_mass_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_pair_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_bond_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_angle_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_improper_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-
-
-#PARM_FILE='gaff.dat'
-PARM_FILE=$1
-
-# sections are separated by blank lines
-# some sections have comment lines at the beginning
-
-# The 1st section is the mass (note: skip the first line)
-tail -n +2 < "$PARM_FILE" | \
-    awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    > "${PARM_FILE}.mass"
-
-# The 2nd section has the list of 2-body bond force-field params
-awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    | tail -n +2 \
-    > "${PARM_FILE}.bond"
-
-# The 3rd section has the list of 3-body angle force-field params
-awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.angle"
-
-# The 4th section has the list of 4-body dihedral force-field params
-awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.dihedral"
-
-# The 5th section has the list of 4-body improper force-field params
-awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.improper"
-
-# The 6th section has the hbond-parameters (no-longer used.  ignore)
-awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.hbond"
-
-# The 7th "section" is just a blank line.  (skip that)
-
-# The 8th section has the list of non-bonded ("pair") force-field parameters
-awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    | tail -n +2 \
-    > "${PARM_FILE}.pair"
-
-
-./amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt"
-./amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt"
-./amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt"
-./amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt"
-./amberparm_dihedral_to_lt.py \
-     < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt"
-./amberparm_improper_to_lt.py \
-     < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt"
-
-echo "$2 {"
-echo ""
-echo "  # ----------------------------------------------------------------------"
-#echo "  # This file was automatically generated by \"common/amber/amberparm2lt.sh\""
-echo "  # The basic atom nomenclature and conventions are explained here:"
-echo "  #   http://ambermd.org/antechamber/gaff.pdf"
-echo "  # For reference, the original gaff.dat file and format documentation are here:"
-echo "  #   http://ambermd.org/AmberTools-get.html"
-echo "  #   http://ambermd.org/formats.html#parm.dat"
-echo "  # ----------------------------------------------------------------------"
-echo ""
-
-cat "$PARM_FILE.mass.lt" \
-    "$PARM_FILE.pair.lt" \
-    "$PARM_FILE.bond.lt" \
-    "$PARM_FILE.angle.lt" \
-    "$PARM_FILE.dihedral.lt" \
-    "$PARM_FILE.improper.lt"
-
-AMBER_STYLES_INIT=$(cat <<EOF
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-
-    # NOTE: If you do not want to use long-range coulombic forces,
-    #       comment out the two lines above and uncomment this line:
-    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
-
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-EOF
-)
-
-echo "$AMBER_STYLES_INIT"
-echo ""
-echo "}"
-echo ""
-echo ""
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py
deleted file mode 100755
index 447857675e..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py
+++ /dev/null
@@ -1,53 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-angle_style_name = 'harmonic'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:8].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
-
-    tokens= line[8:].split()
-    keq = tokens[0]
-    req = tokens[1]
-    comments=' '.join(tokens[2:])
-    sys.stdout.write('    angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req)
-    if len(comments.strip()) > 0:
-        sys.stdout.write('   # '+comments)
-    sys.stdout.write('\n')
-
-
-sys.stdout.write('  } # (end of angle_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Angles By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:8].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
-
-    #tokens= line[8:].split()
-    #keq = tokens[0]
-    #req = tokens[1]
-    #comments=' '.join(tokens[2:])
-    sys.stdout.write('    '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n')
-
-sys.stdout.write('  } # (end of Angles By Type)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py
deleted file mode 100755
index abfde23dab..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py
+++ /dev/null
@@ -1,50 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-bond_style_name = 'harmonic'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atypes = line[:6].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    bondtype = '@bond:'+atype1+'-'+atype2
-
-    tokens= line[5:].split()
-    keq = tokens[0]
-    req = tokens[1]
-    comments=' '.join(tokens[2:])
-    sys.stdout.write('    bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req)
-    if len(comments.strip()) > 0:
-        sys.stdout.write('   # '+comments)
-    sys.stdout.write('\n')
-
-
-sys.stdout.write('  } # (end of bond_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Bonds By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:6].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    bondtype = '@bond:'+atype1+'-'+atype2
-
-    #tokens= line[5:].split()
-    #keq = tokens[0]
-    #req = tokens[1]
-    #comments=' '.join(tokens[2:])
-    sys.stdout.write('    '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n')
-
-sys.stdout.write('  } # (end of Bonds By Type)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py
deleted file mode 100755
index f4f8e3a645..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py
+++ /dev/null
@@ -1,159 +0,0 @@
-#!/usr/bin/env python
-
-# SOME UGLY CODE HERE
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-dihedral_style_name = 'fourier'
-in_dihedral_coeffs = []
-
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-
-    tokens= line[11:].split()
-    npth = float(tokens[0])
-    Kn = float(tokens[1])
-    Kn /= npth  # The coeff for each fourier term is Kn/npth
-                # ...I THINK (?).  (Very confusing.  See documentation below...)
-    dn = float(tokens[2])
-    n = int(float(tokens[3]))
-    comments=' '.join(tokens[4:])
-    if len(comments.strip()) > 0:
-        comments = '    # ' + comments
-    in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments])
-    #print(Kn, n, dn)
-
-#for entry in in_dihedral_coeffs:
-#    print(entry)
-#exit()
-
-
-# ---- processing dihedral fourier series ----
-# ---- (negative "n" values means the
-# ---- Fourier series is not yet complete.
-
-i = 0
-while i < len(in_dihedral_coeffs):
-    type_str = in_dihedral_coeffs[i][0]
-    Kn = in_dihedral_coeffs[i][1]
-    n = in_dihedral_coeffs[i][2]
-    dn = in_dihedral_coeffs[i][3]
-
-    #if (i>0):
-    #    sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n')
-    #sys.stderr.write('n='+str(n)+'\n')
-
-    if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)):
-
-        #sys.stdout.write('interaction_before_append: '+str(in_dihedral_coeffs[i-1])+'\n')
-        assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0])
-        in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3]
-        comments = in_dihedral_coeffs[i-1][-1]
-        in_dihedral_coeffs[i-1][-1] = Kn
-        in_dihedral_coeffs[i-1].append(n)
-        in_dihedral_coeffs[i-1].append(dn)
-        in_dihedral_coeffs[i-1].append(comments)
-        #sys.stdout.write('interaction_after_append: '+str(in_dihedral_coeffs[i-1])+'\n')
-        del in_dihedral_coeffs[i]
-
-    #elif len(in_dihedral_coeffs) < 3:
-    #    del in_dihedral_coeffs[i]
-    else:
-        i += 1
-
-
-
-for i in range(0, len(in_dihedral_coeffs)):
-    type_str = in_dihedral_coeffs[i][0]
-    params = in_dihedral_coeffs[i][1:]
-    params = map(str, params)
-    num_fourier_terms = (len(params)-1)/3
-    dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\
-        dihedral_style_name+' '+ \
-        str(num_fourier_terms)+' '+ \
-        ' '.join(params)
-    in_dihedral_coeffs[i] = dihedral_coeff_str
-
-# ---- finished processing dihedral fourier series ----
-
-
-sys.stdout.write('  write_once(\"In Settings\") {\n    ')
-sys.stdout.write('\n    '.join(in_dihedral_coeffs)+'\n')
-sys.stdout.write('  } # (end of dihedral_coeffs)\n')
-
-
-
-
-
-sys.stdout.write('\n')
-
-sys.stdout.write('  write_once("Data Dihedrals By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-
-    sys.stdout.write('    '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-
-sys.stdout.write('  } # (end of Dihedrals By Type)\n')
-sys.stdout.write('\n')
-
-
-"""
-         - 6 -      ***** INPUT FOR DIHEDRAL PARAMETERS *****
-
-                    IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN
-
-                        FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2)
-
-         IPT, ...   The atom symbols for the atoms forming a dihedral
-                    angle.  If IPT .eq. 'X ' .and. LPT .eq. 'X ' then
-                    any dihedrals in the system involving the atoms "JPT" and
-                    and "KPT" are assigned the same parameters.  This is
-                    called the general dihedral type and is of the form
-                    "X "-"JPT"-"KPT"-"X ".
-
-         IDIVF      The factor by which the torsional barrier is divided.
-                    Consult Weiner, et al., JACS 106:765 (1984) p. 769 for
-                    details. Basically, the actual torsional potential is
-
-                           (PK/IDIVF) * (1 + cos(PN*phi - PHASE))
-
-         PK         The barrier height divided by a factor of 2.
-
-         PHASE      The phase shift angle in the torsional function.
-
-                    The unit is degrees.
-
-         PN         The periodicity of the torsional barrier.
-                    NOTE: If PN .lt. 0.0 then the torsional potential
-                          is assumed to have more than one term, and the
-                          values of the rest of the terms are read from the
-                          next cards until a positive PN is encountered.  The
-                          negative value of pn is used only for identifying
-                          the existence of the next term and only the
-                          absolute value of PN is kept.
-
-            The input is terminated by a blank card.
-"""
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py
deleted file mode 100755
index ebf48d4f18..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py
+++ /dev/null
@@ -1,92 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-improper_style_name = 'cvff'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-    #sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-    # Oops.  This is incorrect.
-    # In moltemplate, the central atom is the first atom,
-    # In "gaff.dat", the central atom is the third atom
-    # http://archive.ambermd.org/201307/0519.html
-    #impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4
-
-    tokens= line[11:].split()
-    Kn = float(tokens[0])
-    dn = float(tokens[1])
-    n = int(float(tokens[2]))
-    comments=' '.join(tokens[3:])
-    if len(comments.strip()) > 0:
-        comments = '    # ' + comments
-
-    if (dn < 0.001):
-        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n')
-    elif (179.999 < abs(dn) < 180.001):
-        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n')
-    else:
-        sys.stderr.write('Error: Illegal bondImproper parameters:\n'
-                         '       As of 2013-8-03, LAMMPS doens hot have an improper style\n'
-                         '       which can handle impropers with gamma != 0 or 180\n')
-        exit(-1)
-
-
-
-sys.stdout.write('  } # (end of improper_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Impropers By Type (gaff_imp.py)") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-
-    impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-    sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-    #       The improper-angle is the angle between the planes
-    #       defined by at1,at2,at3, and at2,at3,at3
-    #       and we list the atoms in this order.
-    # NOTE: In "gaff.dat", the central atom is the third atom (at3)
-    #       so we have to take this into account when matching atom order.
-    # http://archive.ambermd.org/201307/0519.html
-
-
-sys.stdout.write('  } # (end of Impropers By Type)\n')
-sys.stdout.write('\n')
-
-# NOTE: AMBER documentation is not clear how the improper angle is defined.
-#       It's not clear if we should be using the dihedral angle between
-#       planes I-J-K and J-K-L.  As of 2014-4, improper_style cvff does this.
-#       Even if we create improper interactions with the angle defined between
-#       the wrong planes, at least the minima should be the same
-#       (0 degrees or 180 degrees).
-#       So I'm not too worried we are getting this detail wrong long as
-#       we generate new impropers realizing that the 3rd atom (K) is the
-#       central atom (according to AMBER conventions).
-#
-# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php
-#
-# Currently, we only apply improper torsional angles for atoms
-# in a planar conformations. Is it clear?
-# Junmei
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py
deleted file mode 100755
index 818b1fa303..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py
+++ /dev/null
@@ -1,19 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-
-sys.stdout.write('  write_once(\"Data Masses\") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atype = tokens[0]
-    mass=tokens[1]
-    # what is the next number?  (the one in tokens[2]?)
-    comments=' '.join(tokens[3:])
-    sys.stdout.write('    @atom:'+atype+' '+mass+'   # '+comments+'\n')
-
-sys.stdout.write('  } # (end of masses)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py
deleted file mode 100755
index f24a92b78f..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py
+++ /dev/null
@@ -1,61 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-
-#pair_style = 'lj/charmm/coul/long'
-
-    # NOTE: Long-range coulombic forces were disabled intentionally. (See below)
-    #       If you want to use long-range electrostatics, uncomment these lines:
-    # Instead I use hybrid lj/charmm/coul/charmm by default, because
-    # LAMMPS complains if you attempt to use lj/charmm/coul/long on a
-    # system if it does not contain any charged particles.
-    # Currently, moltemplate does not assign atomic charge,
-    # so this problem occurs frequently.
-
-#pair_style = 'lj/charmm/coul/charmm'
-pair_style = 'lj/charmm/coul/long'
-
-sys.stdout.write('  write_once(\"In Settings\") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atype = tokens[0]
-
-    # UGGHHH
-
-    # OLD CODE:
-    #sig=tokens[1]
-
-    #   CORRECTION #1
-    # It looks the number in this part of the file is an atom radii, not a
-    # diameter.  In other words, this number is 0.5*sigma instead of sigma.
-    # So we multiply it by 2.0.
-    #sig=str(2.0*float(tokens[1]))
-    #
-    #   CORRECTION #2
-    # It also appears as though they are using this convention for LennardJones
-    # U(r)=epsilon*((s/r)^12-2*(s/r)^6)    instead of  4*eps*((s/r)^12-(s/r)^6)
-    #    ...where "s" is shorthand for "sigma"..
-    # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6)
-    # (This change makes the two U(r) formulas equivalent.)
-
-    #  I had to figure this out by iterations of trial and error.
-    #  The official AMBER documentation is quite vague about the LJ parameters.
-    #  My apologies to everyone effected by this bug!  -Andrew 2014-5-19
-    # http://ambermd.org/formats.html#parm.dat
-    # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php)
-
-    sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0)))
-    eps=tokens[2]
-    comments=' '.join(tokens[3:])
-    sys.stdout.write('    pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig)
-    if len(comments.strip()) > 0:
-        sys.stdout.write('   # '+comments)
-    sys.stdout.write('\n')
-
-
-sys.stdout.write('  } # (end of pair_coeffs)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt
deleted file mode 100644
index f110af62ca..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt
+++ /dev/null
@@ -1,18 +0,0 @@
-This directory contains a tool "emcprm2lt.py" which
-converts ".PRM" files containing lists of force-field parameters
-in EMC format into MOLTEMPLATE files in ".LT" format.
-(Several force fields including MARTINI and SDK have been
- converted into moltemplate format using this tool.)
-
----- Credit: ----
-
-The "emcprm2lt.py" converter was writtin by David Stelter.
-The .PRM files we use were written by Pieter J. in 't Veld.
-
----- Citation request: ----
-
-Since we borrowed force field parameters from files distributed with EMC,
-if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py
deleted file mode 100755
index 7e97770899..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py
+++ /dev/null
@@ -1,613 +0,0 @@
-#!/usr/bin/python
-
-import os, sys, getopt
-import datetime
-
-__version__ = 0.2
-
-#################### UNITS ####################
-# Only used with --units flag
-econv = 1.0 # Additional Factor for unit conversion if needed (energies)
-lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths)
-dconv = 1.0 # Additional Factor for unit conversion if neededa (densities)
-###############################################
-
-print('\nEMC 2 LT conversion tool: v%s\n' % __version__)
-
-def helpme():
-    print 'Help for the EMC 2 LT conversion tool\n'
-    print 'Input takes a list of files in EMC .prm format to be read.'
-    print 'Additional styles (bond, angle, etc) can be modified via the',\
-            'command line. Any valid LAMMPS style can be used.\n'
-    print 'Styles include:'
-    print '--pair-style='
-    print '--bond-style='
-    print '--angle-style='
-    print '--dihedral-style='
-    print '--improper-style=\n'
-    print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\
-            'harmonic \n'
-    print 'Other commands:'
-    print '--name= provides basename for output file if desired\n'
-    print '--units flag for manual units (no parameter needed)\n'
-    print 'Usage example:'
-    print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic'
-    print ''
-
-def Abort():
-    print 'Aborting...'
-    sys.exit()
-
-def WriteInit():
-# Write generic LAMMPS settings, likely need additional on a per-ff basis
-    foutput.write('  write_once("In Init") {\n')
-    foutput.write('    # Warning: This is a very generic "In Init" section, further\n')
-    foutput.write('    # modification prior to any simulation is extremely likely\n')
-    foutput.write('    units real\n')
-    foutput.write('    atom_style full\n')
-    foutput.write('    bond_style hybrid %s\n' % bstyle)
-    if angle_flag:
-        foutput.write('    angle_style hybrid %s\n' % astyle)
-    if torsion_flag:
-        foutput.write('    dihedral_style hybrid %s\n' % dstyle)
-    if improp_flag:
-        foutput.write('    improper_style hybrid %s\n' % istyle)
-    foutput.write('    pair_style hybrid %s %f %f\n' % (pstyle,
-            float(inner[0])*lconv, float(cutoff[0])*lconv))
-    if pair14[0] == 'OFF':
-        foutput.write('    special_bonds lj/coul 0.0 0.0 0.0\n')
-    else:
-        print 'Warning: special_bonds needed, add to "In Init" section\n'
-    foutput.write('  } # end init\n')
-
-def Units(length_flag, energy_flag, density_flag):
-# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real'
-    print 'Attempting to auto-convert units... This should always be double-checked',\
-            ' especially for unique potential styles'
-    global lconv; global econv; global dconv
-    if length_flag:
-        print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms'
-        if length[0] == 'NANOMETER':
-            lconv = 10.0
-            print '  nanometer -> angstrom'
-        elif length[0] == 'MICROMETER':
-            lconv = 10000.0
-            print '  micrometer -> angstrom'
-        elif length[0] == 'METER':
-            lconv = 10000000000.0
-            print '  meter -> angstrom'
-        else:
-            print 'Length units NOT converted'
-    if energy_flag:
-        print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol'
-        if energy[0] == 'KJ/MOL':
-            econv = 0.239006
-            print '  kj/mol -> kcal/mol'
-        elif energy[0] == 'J/MOL':
-            econv = 0.000239006
-            print '  j/mol -> kcal/mol'
-        elif energy[0] == 'CAL/MOL':
-            econv = 0.001
-            print '  cal/mol -> kcal/mol'
-        else:
-            print 'Energy units NOT converted'
-    if density_flag:
-        print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3'
-        if density[0] == 'KG/M^3':
-            dconv = 0.001
-            print '  kg/m^3 -> g/cm^3'
-        else:
-            print 'Density units NOT converted'
-    return lconv, econv, dconv
-
-def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag):
-# Check type of potential, determine type of unit conversion is necessary
-    global beconv
-    if angle_flag:
-        global aeconv
-    if torsion_flag:
-        global deconv
-    if improp_flag:
-        global ieconv
-    if manual_flag == False:
-        # Chk bond potential
-        if bstyle == '' or bstyle == 'harmonic':
-            beconv = econv / (2*pow(lconv,2))
-        else:
-            print 'Cannot find bond potential type, use manual units'
-            Abort()
-        if angle_flag:
-            if astyle == '' or astyle == 'harmonic':
-                aeconv = econv
-            elif astyle == 'cosine/squared':
-                aeconv = econv / 2
-            elif astyle == 'sdk':
-                aeconv = econv
-            else:
-                print 'Cannot find angle potential type, use manual units'
-                Abort()
-        # torsion and improper not implemented fully
-        elif torsion_flag:
-            if dstyle == '' or dstyle == 'harmonic':
-                deconv = econv
-            else:
-                print 'Cannot find torsion potential type, use manual units'
-                Abort()
-        elif improp_flag:
-            if istyle == '' or istyle == 'harmonic':
-                ieconv = econv
-            else:
-                print 'Cannot find improper potential type, use manual units'
-                Abort()
-    else:
-    # Modify as needed
-        print 'Warning: Manual units used, set potential conversion units in script'
-        beconv = 1
-        if angle_flag:
-            aeconv = 1
-        if torsion_flag:
-            deconv = 1
-        if improp_flag:
-            ieconv = 1
-
-
-### Parse input ###
-if len(sys.argv) == 1:
-    helpme()
-    sys.exit()
-manual_units = False # Turned on via command line
-args = list(sys.argv[1:])
-myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=',
-    'dihedral-style=', 'improper-style=', 'name=', 'units'])
-filenames = list(args)
-pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = ''
-name = ''
-for opt, arg in myopts:
-    if opt in ('-f'):
-        filenames = arg
-    elif opt in ('--pair-style'):
-        pstyle = arg
-    elif opt in ('--bond-style'):
-        bstyle = arg
-    elif opt in ('--angle-style'):
-        astyle = arg
-    elif opt in ('--dihedral-style'):
-        dstyle = arg
-    elif opt in ('--improper-style'):
-        istyle = arg
-    elif opt in ('--name'):
-        name = arg
-    elif opt in ('--units'):
-        manual_units = True
-        print 'Manual units enabled, modify python script accordingly'
-    elif opt in ('-h', '--help'):
-        helpme()
-        sys.exit()
-
-### Check input filenames, make sure they exist ###
-print 'Converting: '
-for i in range(len(filenames)):
-    if os.path.isfile(filenames[i]):
-        print '', filenames[i]
-    else:
-        print 'invalid filename:', filenames[i]
-        Abort()
-print 'from EMC .prm to moltemplate .lt format\n'
-
-### Open all files ###
-f = [open(fname, 'r') for fname in filenames]
-
-### All these settings from DEFINE should be list of fixed size ###
-ffname = [[] for i in range(len(f))]
-fftype = [[] for i in range(len(f))]
-version = [[] for i in range(len(f))]
-created1 = [[] for i in range(len(f))]
-created2 = [[] for i in range(len(f))]
-length = [[] for i in range(len(f))]
-energy = [[] for i in range(len(f))]
-density = [[] for i in range(len(f))]
-mix = [[] for i in range(len(f))]
-nbonded = [[] for i in range(len(f))]
-inner = [[] for i in range(len(f))]
-cutoff = [[] for i in range(len(f))]
-pair14 = [[] for i in range(len(f))]
-angle_def = [[] for i in range(len(f))]
-torsion_def = [[] for i in range(len(f))]
-improp_def = [[] for i in range(len(f))] # not all prm have this
-
-### Parse DEFINE section, save info for each file ###
-for i in range(len(f)):
-    grab = False
-    for line in f[i]:
-        if line.strip() == 'ITEM	DEFINE':
-            grab = True
-        elif line.strip() == 'ITEM	END':
-            grab = False
-        elif grab:
-            if line.startswith('FFNAME'):
-                ffname[i] = line.split()[1].strip()
-            if line.startswith('FFTYPE'):
-                fftype[i] = line.split()[1].strip()
-            if line.startswith('VERSION'):
-                version[i] = line.split()[1].strip()
-            if line.startswith('CREATED'):
-                created1[i] = line.split()[1].strip()
-                created2[i] = line.split()[2].strip()
-            if line.startswith('LENGTH'):
-                length[i] = line.split()[1].strip()
-            if line.startswith('ENERGY'):
-                energy[i] = line.split()[1].strip()
-            if line.startswith('DENSITY'):
-                density[i] = line.split()[1].strip()
-            if line.startswith('MIX'):
-                mix[i] = line.split()[1].strip()
-            if line.startswith('NBONDED'):
-                nbonded[i] = line.split()[1].strip()
-            if line.startswith('INNER'):
-                inner[i] = line.split()[1].strip()
-            if line.startswith('CUTOFF'):
-                cutoff[i] = line.split()[1].strip()
-            if line.startswith('PAIR14'):
-                pair14[i] = line.split()[1].strip()
-            if line.startswith('ANGLE'):
-                angle_def[i] = line.split()[1].strip()
-            if line.startswith('TORSION'):
-                torsion_def[i] = line.split()[1].strip()
-            if line.startswith('IMPROP'):
-                improp_def[i] = line.split()[1].strip()
-
-### Sanity Checks ###
-for i in range(len(f)):
-    for j in range(len(f)):
-        if ffname[j] != ffname[i]:
-            print 'force field files do not match'
-            Abort()
-        if length[j] != length[i]:
-            print 'units not identical between files'
-            Abort()
-        if energy[j] != energy[i]:
-            print 'units not identical between files'
-            Abort()
-        if density[j] != density[i]:
-            print 'units not identical between files'
-            Abort()
-        if inner[j] != inner[i]:
-            print 'inner cutoff not identical between files'
-            Abort()
-        if cutoff[j] != cutoff[i]:
-            print 'cutoff not identical between files'
-            Abort()
-        if pair14[j] != pair14[i]:
-            print '1-4 pair interaction not consistent between files'
-            Abort()
-
-### Check if sections exist in PRM file ###
-angle_flag = False; torsion_flag = False; improp_flag = False
-for i in range(len(f)):
-    if angle_def[i] == 'WARN':
-        angle_flag = True
-    if torsion_def[i] == 'WARN':
-        torsion_flag = True
-    if improp_def[i] == 'WARN':
-        improp_flag = True
-
-### Check which units to use, trip convert flags ###
-length_flag = False; energy_flag = False; density_flag = False
-if length[0] != 'ANGSTROM':
-    length_flag = True
-if energy[0] != 'KCAL/MOL':
-    energy_flag = True
-if density[0] != 'G/CC':
-    density_flag = True
-if manual_units == True:
-    length_flag = False
-    energy_flag = False
-    density_flag = False
-Units(length_flag, energy_flag, density_flag)
-
-### Read Whole File, save to lists ###
-# Non-crucial sections include
-# BONDS, ANGLE, TORSION, IMPROP, NONBOND
-# Read all sections every time, only output sections when flags tripped
-f = [open(fname, 'r') for fname in filenames]
-masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = []
-equiv = []
-for i in range(len(f)):
-    MASS = False
-    NONBOND = False
-    BOND = False
-    ANGLE = False
-    TORSION = False
-    IMPROP = False
-    EQUIV = False
-    for line in f[i]:
-        if line.strip() == 'ITEM	MASS':
-            MASS = True
-        elif line.strip() == 'ITEM	END':
-            MASS = False
-        elif MASS:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    masses.append(line.strip().split())
-        if line.strip() == 'ITEM	NONBOND':
-            NONBOND = True
-        elif line.strip() == 'ITEM	END':
-            NONBOND = False
-        elif NONBOND:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    nonbond.append(line.strip().split())
-        if line.strip() == 'ITEM	BOND':
-            BOND = True
-        elif line.strip() == 'ITEM	END':
-            BOND = False
-        elif BOND:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    bond.append(line.strip().split())
-        if line.strip() == 'ITEM	ANGLE':
-            ANGLE = True
-        elif line.strip() == 'ITEM	END':
-            ANGLE = False
-        elif ANGLE:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    angle.append(line.strip().split())
-        if line.strip() == 'ITEM	TORSION':
-            TORSION = True
-        elif line.strip() == 'ITEM	END':
-            TORSION = False
-        elif TORSION:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    torsion.append(line.strip().split())
-        if line.strip() == 'ITEM	IMPROP':
-            IMPROP = True
-        elif line.strip() == 'ITEM	END':
-            IMPROP = False
-        elif IMPROP:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    improp.append(line.strip().split())
-        if line.strip() == 'ITEM	EQUIVALENCE':
-            EQUIV = True
-        elif line.strip() == 'ITEM	END':
-            EQUIV = False
-        elif EQUIV:
-            if not line.startswith('#'):
-                if not line.startswith('\n'):
-                    equiv.append(line.strip().split())
-### Close prm files ###
-for fname in f:
-    fname.close()
-
-### Sanity checks before writing LT files ###
-# Check Equiv
-for i in range(len(equiv)):
-    for j in range(len(equiv)):
-        if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]):
-            print 'Error: Identical atom types with different equivalences'
-            Abort()
-# Check Masses
-for i in range(len(masses)):
-    for j in range(len(masses)):
-        if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]):
-            print 'Error: Identical types with different mass'
-            Abort()
-# Check Nonbond
-for i in range(len(nonbond)):
-    for j in range(len(nonbond)):
-        if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])):
-            print nonbond[i], nonbond[j]
-            print 'Error: Identical types with different pair-interactions'
-            Abort()
-
-### Remove double equivalences ###
-for i in range(len(equiv)):
-    once = True
-    for j in range(len(equiv)):
-        if (equiv[i][0] == equiv[j][0]) and once:
-            once = False
-        elif (equiv[i][0] == equiv[j][0]):
-            equiv[j][1] = None
-            equiv[j][2] = 'duplicate'
-    if len(equiv[i]) != 6:
-        print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\
-                'skipping type, topology may not be complete'
-        equiv[i][1] = None
-        equiv[i][2] = 'invalid_format'
-
-### Check Potential Styles and Set Units ###
-ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag)
-
-### Set output LT file ###
-fname = 'ff_output.lt'
-if name == '':
-    fname = ffname[0] + '.lt'
-else:
-    fname = name + '.lt'
-foutput = open(fname, 'w')
-
-### Output to LT format ###
-foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today())))
-foutput.write('#\n# ')
-for i in range(len(sys.argv)):
-    foutput.write('%s ' % sys.argv[i])
-foutput.write('\n')
-foutput.write('#\n')
-foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n')
-foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' %
-        (ffname[0], fftype[0], version[0], created1[0], created2[0]))
-foutput.write('\n')
-foutput.write('%s {\n' % ffname[0])
-
-# Charges not necessary? emc file assign charges in smiles, which would
-# be in the per-molecule files created by moltemplate user... not here
-
-### Mass Info ###
-foutput.write('  write_once("Data Masses") {\n')
-for i in range(len(masses)):
-    if equiv[i][1] != None:
-        foutput.write('    @atom:%s %f # %s\n' %
-                (masses[i][0], float(masses[i][1]), masses[i][0]))
-foutput.write('  } # end of atom masses\n\n')
-
-### Equiv Info ###
-# Write Equivalence
-foutput.write('  # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n')
-for i in range(len(equiv)):
-    if equiv[i][1] != None:
-        foutput.write('  replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' %
-                (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5]))
-foutput.write('  # END EQUIVALENCE\n\n')
-# Sanity check equivalences vs masses
-for i in range(len(equiv)):
-    check = None
-    for j in range(len(masses)):
-        if equiv[i][0] == masses[j][0]:
-            check = 'success'
-    if check == None:
-        print equiv[i], masses[j]
-        print 'Atom defined in Equivlances, but not found in Masses'
-        Abort()
-# Sanity check masses vs equivalences
-for i in range(len(masses)):
-    check = None
-    for j in range(len(masses)):
-        if masses[i][0] == equiv[j][0]:
-            check = 'success'
-    if check == None:
-        print masses[i], equiv[j]
-        print 'Atom defined in Masses, but not found in Equivlances'
-        Abort()
-
-### Nonbonded Info ###
-if pstyle == '':
-    print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long'
-    pstyle = 'lj/cut/coul/long'
-foutput.write('  write_once("In Settings") {\n')
-foutput.write('    # ----- Non-Bonded interactions -----\n')
-# Add new types from equivalence
-for i in range(len(equiv)):
-    once = True
-    for j in range(len(nonbond)):
-        # Get terms for new types
-        if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]):
-            if not equiv[i][1] == nonbond[j][1]:
-                line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3])
-                nonbond.append(line.split())
-            if once:
-                once = False
-                line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3])
-                nonbond.append(line.split())
-        if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]):
-            line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3])
-            if line.split() != nonbond[-1]:
-                nonbond.append(line.split())
-for i in range(len(nonbond)):
-    atom1name = None
-    atom2name = None
-    stylename = pstyle
-    if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long':
-        stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5])
-    # Cross Terms + Diagonal, normal
-    for j in range(len(equiv)):
-        if nonbond[i][0] == equiv[j][0]:
-            atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5])
-        if nonbond[i][1] == equiv[j][0]:
-            atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5])
-    if atom1name == None or atom2name == None:
-        print atom1name, atom2name, nonbond[i]
-        print 'Error: Atom in Nonbonded Pairs not found in Equivalences'
-        Abort()
-    foutput.write('    pair_coeff @atom:%s @atom:%s %s %f %f' %
-            (atom1name, atom2name, stylename, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv))
-    foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1]))
-foutput.write('  } # end of nonbonded parameters\n\n')
-
-### Bond Info ###
-if bstyle == '':
-    print 'Warning: no bond potential provided, assuming harmonic'
-    bstyle == 'harmonic'
-foutput.write('  write_once("In Settings") {\n')
-foutput.write('    # ----- Bonds -----\n')
-for i in range(len(bond)):
-    foutput.write('    bond_coeff @bond:%s-%s %s %f %f' %
-            (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv))
-    foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1]))
-foutput.write('  }\n\n')
-foutput.write('  write_once("Data Bonds By Type") {\n')
-for i in range(len(bond)):
-    foutput.write('    @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' %
-            (bond[i][0], bond[i][1], bond[i][0], bond[i][1]))
-foutput.write('  } # end of bonds\n\n')
-
-### Angle Info ###
-if angle_flag:
-    if astyle == '':
-        print 'Warning: no angle potential provided, assuming harmonic'
-        astyle == 'harmonic'
-    foutput.write('  write_once("In Settings") {\n')
-    foutput.write('    # ----- Angles -----\n')
-    for i in range(len(angle)):
-        if (len(angle[i]) > 5): # Check if extra data in angle array
-            foutput.write('    angle_coeff @angle:%s-%s-%s %s %f %f' %
-                    (angle[i][0], angle[i][1], angle[i][2], str(angle[i][5]), float(angle[i][3])*aeconv, float(angle[i][4])))
-            foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2]))
-        else:
-            foutput.write('    angle_coeff @angle:%s-%s-%s %s %f %f' %
-                    (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4])))
-            foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2]))
-    foutput.write('  }\n\n')
-    foutput.write('  write_once("Data Angles By Type") {\n')
-    for i in range(len(angle)):
-        foutput.write('    @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' %
-                (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2]))
-    foutput.write('  } # end of angles\n\n')
-
-### Torsion/Dihedral Info ###a
-# Incomplete
-if torsion_flag:
-    if dstyle == '':
-        print 'Warning: no dihedral/torsion potential provided, assuming harmonic'
-        dstyle == 'harmonic'
-    foutput.write('  write_once("In Settings") {\n')
-    foutput.write('    # ----- Dihedrals -----\n')
-    for i in range(len(torsion)):
-        foutput.write('    dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' %
-                (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6])))
-    foutput.write('  }\n\n')
-    foutput.write('  write_once("Data Dihedrals By Type") {\n')
-    for i in range(len(torsion)):
-        foutput.write('    @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' %
-                (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3]))
-    foutput.write('  } # end of dihedrals\n\n')
-
-### Improper Info ###
-# Incomplete
-ieconv = econv # improper coeff conversion
-if improp_flag:
-    if istyle == '':
-        print 'Warning: no improper potential provided, assuming harmonic'
-        istyle == 'harmonic'
-    foutput.write('  write_once("In Settings") {\n')
-    foutput.write('    # ----- Impropers -----\n')
-    # As discussed, a check for convention of impropers is probably needed here
-    for i in range(len(improp)):
-        foutput.write('    improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' %
-                (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle,
-                float(improp[i][4]), float(improp[i][5])))
-    foutput.write('  }\n\n')
-    foutput.write('  write_once("Data Impropers By Type") {\n')
-    for i in range(len(improp)):
-        foutput.write('    @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' %
-                (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3]))
-    foutput.write('  } # end of impropers\n\n')
-
-### Initialization Info ###
-print 'Warning: Attempting to write generic "In Init" section,',\
-        'further modification after this script is extremely likely'
-WriteInit()
-
-foutput.write('} # %s\n' % ffname[0])
-sys.exit()
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py
deleted file mode 100755
index 7c4c6abc73..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py
+++ /dev/null
@@ -1,4536 +0,0 @@
-#! /usr/bin/env python
-# Author: Andrew Jewett (jewett.aij at g mail)
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2017, California Institute of Technology
-# All rights reserved.
-
-"""
-This standalone python script can be used to convert force-field data 
-in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files)
-...into MOLTEMPLATE/LAMMPS compatible format (.LT files).
-
-Once converted into moltemplate (.LT) format, users can use these files with 
-MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields 
-(without needing any additional software such as msi2lmp).
-
-There are several examples of MSI files in the "tools/msi2lmp/frc_files/"
-directory which is distributed with LAMMPS.
-
-Limitations:
-
-Currently (2017-10) this script ignores the "template" information in .FRC files.
-When defining a new type of molecule, the user must carefully choose the
-complete atom type for each type of atom in the molecule.  In other words,
-MOLTEMPLATE will not attempt to determine (from local context) whether 
-a carbon atom somewhere in your molecule happens to be an SP3 carbon 
-(ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"), 
-or something else (for example).  This information is typically contained 
-in the "templates" section of these files, and this script currently ignores
-that information.  Instead, the user must determine which type of carbon atom
-it is manually, for all of the carbon atoms in that kind of molecule.
-(This only needs to be done once per molecule definition.
- Once a type of molecule is defined, it can be copied indefinitely.)
-
-"""
-
-
-__author__ = 'Andrew Jewett'
-__version__ = '0.2.1'
-__date__ = '2017-10-15'
-
-
-import sys
-import os
-
-from collections import defaultdict, OrderedDict
-from operator import itemgetter
-
-
-g_program_name = __file__.split('/')[-1]
-
-
-doc_msg = \
-    "Typical Usage:\n\n" + \
-    "   " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \
-    "   where \"compass_published.frc\" is a force-field file in MSI format.\n" + \
-    "         \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \
-    "   and   \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \
-    "         to this force-field (optional).\n" + \
-    "Optional Arguments\n" + \
-    "   -name FORCEFIELDNAME # Give the force-field a name\n" + \
-    "   -file FILE_NAME      # Read force field parameters from a file\n" + \
-    "   -url URL             # Read force field parameters from a file on the web\n" + \
-    "   -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \
-    "  Sometimes an FRC file contains multiple versions.  In that case,\n"+\
-    "  you can select between them using these optional arguments:\n"+\
-    "   -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \
-    "   -bond-style BONDSTYLE  # desired LAMMPS bond style (default: \"class2\")\n" + \
-    "   -angle-style ANGLESTYLE  # desired LAMMPS angle style\n" + \
-    "   -dihedral-style DIHEDRALSTYLE  # desired LAMMPS dihedral style\n" + \
-    "   -improper-style IMPROPERSTYLE  # desired LAMMPS improper style\n" + \
-    "   -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n"
-
-
-#   "   -auto                # Consider auto_equivalences in the .frc file \n"+\
-
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-        (Raising this exception implies that the caller has provided
-         a faulty input file or argument.)
-
-    """
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-
-    def __str__(self):
-        return self.err_msg
-
-    def __repr__(self):
-        return str(self)
-
-# It seems like there are no ordered sets in python, (a set that remembers the
-# order that you added elements), so I built one by wrapping OrderedDict()
-
-class MyOrderedSet(object):
-    def __init__(self, l):
-        self.d = OrderedDict()
-        for x in l:
-            self.d[x] = True
-    def __add__(self, x):
-        self.d[x] = True
-    def __delitem__(self, x):
-        del self.d[x]
-    def __contains__(self, x):
-        return x in self.d
-    def __iter__(self):
-        self.p = iter(self.d)
-        return self
-    def __next__(self):
-        return next(self.p)
-    # the following wrappers might be necessary for python2/3 compatibility:
-    def add(self, x):
-        self.__add__(x)
-    def del_item(self, x):
-        self.__del_item__(x)
-    def iter(self):
-        return self.__iter__()
-    def next(self):
-        return self.__next__()
-    # no need to bother with set unions and intersections
-
-
-def NSplitQuotedString(string,
-                       nmax,
-                       quotes,
-                       delimiters=' \t\r\f\n',
-                       escape='\\',
-                       comment_char='#'):
-    """
-    Split a quoted & commented string into at most "nmax" tokens (if nmax>0),
-    where each token is separated by one or more delimeter characters
-    in the origingal string, and quoted substrings are not split,
-    This function returns a list of strings.  Once the string is split Nmax
-    times, any remaining text will be appended to the last entry of the list.
-    Comments are stripped from the string before splitting begins.
-    """
-    tokens = []
-    token = ''
-    reading_token = True
-    escaped_state = False
-    quote_state = None
-    for c in string:
-
-        if (c in comment_char) and (not escaped_state) and (quote_state == None):
-            if len(token) > 0:
-                tokens.append(token)
-            return tokens
-
-        elif (c in delimiters) and (not escaped_state) and (quote_state == None):
-            if reading_token:
-                if (nmax == 0) or (len(tokens) < nmax-1):
-                    if len(token) > 0:
-                        tokens.append(token)
-                    token = ''
-                    reading_token = False
-                else:
-                    token += c
-        elif c in escape:
-            if escaped_state:
-                token += c
-                reading_token = True
-                escaped_state = False
-            else:
-                escaped_state = True
-                # and leave c (the '\' character) out of token
-        elif (c in quotes) and (not escaped_state):
-            if (quote_state != None):
-                if (c == quote_state):
-                    quote_state = None
-            else:
-                quote_state = c
-            token += c
-            reading_token = True
-        else:
-            if (c == 'n') and (escaped_state == True):
-                c = '\n'
-            elif (c == 't') and (escaped_state == True):
-                c = '\t'
-            elif (c == 'r') and (escaped_state == True):
-                c = '\r'
-            elif (c == 'f') and (escaped_state == True):
-                c = '\f'
-            token += c
-            reading_token = True
-            escaped_state = False
-
-    if len(token) > 0:
-        tokens.append(token)
-    return tokens
-
-
-
-
-def SplitQuotedString(string,
-                      quotes='\'\"',
-                      delimiters=' \t\r\f\n',
-                      escape='\\',
-                      comment_char='#'):
-
-    return NSplitQuotedString(string,
-                              0,
-                              quotes,
-                              delimiters,
-                              escape,
-                              comment_char)
-
-
-
-
-def RemoveOuterQuotes(text, quotes='\"\''):
-    if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])):
-        return text[1:-1]
-    else:
-        return text
-
-
-def SortByEnds(l_orig):
-    """
-    Convenient to have a one-line macro for swapping list order if first>last
-    """
-    l = [x for x in l_orig]
-    if l[0] > l[-1]:
-        l.reverse()
-    return l
-
-
-
-#def Repl(tokens, a, b):
-#    return [(b if x==a else x) for x in tokens]
-
-def DecodeAName(s):
-    if s.find('auto') == 0:
-        s = s[4:]
-    if s == 'X': # special case: deal with strings like  'X'
-        return '*'
-    return s
-
-
-def EncodeAName(s):
-    """
-    Handle * characters in MSI atom names
-    """
-
-    if s.find('auto') == 0:
-        s = s[4:]
-    # If the atom name begins with *, then it is a wildcard
-    if s[:1] == '*': # special case: deal with strings like  *7
-        return 'X'   # These have special meaning.  Throw away the integer.
-                     # (and replace the * with an X)
-
-    # If the * character occurs later on in the atom name, then it is actually
-    # part of the atom's name.  (MSI force fields use many strange characters in
-    # atom names.)  Here we change the * to \* to prevent the atom name from
-    # being interpreted as a wild card in the rules for generating bonds,
-    # angles, dihedrals, and impropers.
-
-    return s.replace('*','star').replace('\'','prime').replace('"','dblpr')
-                                 # '*' is reserved for wildcards in moltemplate
-                                 # 'star' is a string that is unused in any 
-                                 # of the force fields I have seen so far.
-                                 # Similarly quote characters (' and ") confuse
-                                 # moltemplate, so we replace them with something else.
-
-    # The following approach doesn't work (mistakenly thinks '\*' = wildcard)
-    #return s.replace('*','\\*')  # this prevents ttree_lex.MatchesAll()
-    #                             # from interpreting the '*' as a wildcard
-    
-
-def DetermineAutoPriority(anames):
-    """
-    Given a list of atom names (including wildcards), generate a number 
-    indicating the priority the interaction between these atoms should have:
-    Scan through list of strings anames, looking for patterns of the form
-    *n
-    where n is an integer.
-    Make sure this pattern only appears once and return n to the caller.
-    (These patterns are used by MSI software when using "auto_equivalences"
-     to look up force field parameters for bonded interactions.
-     The higher the integer, the lower the priority.
-     For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
-    Ordinary wildcards ('*' characters not followed by integers) have the
-    lowest possible priority.  (Each time a '*' string appears in the
-    list of arguments, the priority value increases by HUGE_VAL.)
-    """
-
-    # This is terrible code.
-
-    n = -1.0
-    num_blank_wildcards = 0
-    for a in anames:
-        # Sometimes the first atom name contains the prefix 'auto'.  Remove this
-        if a.find('auto') == 0:
-            a = a[4:]
-        if a[:1] == '*':
-        #if a[:1] == 'X':
-            if len(a) > 1:
-                if n == -1.0:
-                    n = float(a[1:])
-                elif n != float(a[1:]):
-                    # Make sure if present, the number appears only once in the list of atom names
-                    raise InputError('Error: Inconsistent priority integers in the following interaction:\n'
-                                     '      ' + ' '.join(anames) + '\n')
-            else:
-                num_blank_wildcards += 1
-
-    # A "blank" wildcard (not followed by a number eg '*') has a very low priority
-    # Give it a high number, because this corresponds to low priority.  Very confusing
-    # For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
-    HUGE_VAL = 1.0e5
-    return n + num_blank_wildcards*HUGE_VAL
-
-
-
-
-#def DeterminePriority(is_auto,
-#                      anames,
-#                      version):
-#    """
-#    Determine the priority of an interaction from 
-#    1) whether or not it is an "auto" interaction
-#    2) what is the force-field "version" (a number)
-#    3) what are the names of the atoms (for auto_equivalences only,
-#       some atom "names" are wildcards followed by integers. use the integer)
-#    """
-#
-#    if is_auto:
-#        n = DetermineAutoPriority(anames)
-#        return (is_auto, n)
-#    else:
-#        return (is_auto, -version)
-
-
-def DetermineNumericPriority(is_auto,
-                             anames,
-                             version):
-    """
-    Determine the priority of an interaction from 
-    2) what is the force-field "version" (a number)
-    3) what are the names of the atoms (for auto_equivalences only,
-       some atom "names" are wildcards followed by integers. use the integer)
-    """
-
-    if is_auto:
-        n = DetermineAutoPriority(anames)
-        return n  # low priority integers <--> high priority  ()
-    else:
-        return -float(version)  # later version numbers <--> higher priority
-                                # (multiplying by -1 compensates for this)
-                                # Note: this means auto interactions always have
-                                # lower priority because their numeric priority
-                                # will be a positive number.  Otherwise the
-                                # numeric priority will be a negative number
-                                # (...corresponding to a higher priority
-                                #  I don't like this complicated priority system
-                                #  but I didn't invent it.  It's not my fault.)
-
-
-def IsAutoAtom(atom_name):
-    return atom_name[-1:] == '_'
-
-
-#def PossibleAutoAtom(atom_name):
-#    """ Auto-equivalences are alternate atom names used in "auto" 
-#    interactions. (These are low priority interactions used as a
-#    last resort when the interaction parameters could not be located
-#    by any other means).  Each atom is given an alternate name which
-#    is used in this kind of interaction.  These names typically end
-#    '_' followed by an optional integer.  Example "auto" atom names
-#    are 'c3m_' and 'c=_3'.  Unfortunately some ordinary atom names
-#    also end in an integer preceeded by a _ character. But they
-#    never end in a '_' character.  Here we check for both."""
-#
-#    i = atom_name.rfind('_')
-#    if (i == -1) or str.isdigit(atom_name[i:]):
-#        return True
-#    return False   
-
-
-
-def IsAutoInteraction(interaction_name):
-    return interaction_name.find('auto') == 0
-
-
-#def IsAutoInteraction(interaction_name):
-#    anames = ExtractAtomNames(interaction_name)
-#    for a in anames:
-#        if IsAutoAtom(a):
-#            return True
-#        if not PossibleAutoAtom(a):
-#            return False
-#    return True
-
-
-
-
-def EncodeInteractionName(anames,
-                          is_auto = False):
-    if is_auto == False:
-        is_auto = False
-        # Is the line containing anames from an "_auto" section of 
-        # the FRC file?  (I am trying to infer this from whether or 
-        # not any of the atom names are followed by the '_' character.)
-        for s in anames:  
-            if IsAutoAtom(s):
-                is_auto = True
-    if is_auto:
-        priority = DetermineAutoPriority(anames)
-        # (If an atom name is a wildcard '*' followed by 
-        #  an integer, DetermineAutoPriority() will return 
-        #  that integer.  Otherwise it will return '')
-        #return str(priority)+'auto'+','.join(anames)
-        return 'auto'+','.join(anames)
-
-    return ','.join(anames)
-
-
-
-def ExtractANames(interaction_name):
-    if IsAutoInteraction(interaction_name):
-        return interaction_name[4:].split(',')
-    return interaction_name.split(',')
-
-
-
-def OOPImproperNameSort(aorig):
-    assert(len(aorig) == 4)
-    atom_names = map(EncodeAName, aorig)
-    if atom_names[0] < atom_names[3]:
-        return (atom_names, [0,1,2,3])
-    else:
-        return ([atom_names[3],
-                 atom_names[1],
-                 atom_names[2],
-                 atom_names[0]],
-                [3,1,2,0])
-
-
-def Class2ImproperNameSort(aorig):
-    """
-    This function takes a list of 4 strings as an argument representing 4 atom
-    names for atoms participating in an "improper" ("wilson-out-of-plane")
-    interaction.  This function assumes the second atom is the central ("hub") 
-    atom in the interaction, and it sorts the remaining atoms names.
-    This function also replaces any occurence of \"*\" with \"X\".
-    The new list is returned to the caller, along with the permutation.
-    """
-    assert(len(aorig) == 4)
-    atom_names = [a for a in map(EncodeAName, aorig)]
-    z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]],
-                        [0,2,3])]
-    z.sort()
-    l = [z[0][0], atom_names[1], z[1][0], z[2][0]]
-    p = [z[0][1], 1, z[1][1], z[2][1]]
-    return (l, p)
-
-
-
-def Parity(p):
-    """ compute the parity of a permutation 
-        (credit: "Weeble") 
-    """
-    permutation = list(p)
-    length = len(permutation)
-    elements_seen = [False] * length
-    cycles = 0
-    for index, already_seen in enumerate(elements_seen):
-        if already_seen:
-            continue
-        cycles += 1
-        current = index
-        while not elements_seen[current]:
-            elements_seen[current] = True
-            current = permutation[current]
-    return (length-cycles) % 2 == 0
-
-
-
-def ImCrossTermID(atom_names):
-    """
-    # From a list of 4 atom names, corresponding two a pair
-    # of angles between atoms# 3,2,1 and 3,2,4,
-    # and replaces the list of atoms with a canonical tuple
-    # which eliminates order ambiguity.
-    # If you swap the first and last atom (#1 and #4), then
-    # the -pair- of angles is the same.  Hence if atom #1
-    # has a name which is lexicographically less than atom #4,
-    # swap atoms 1 and 4.
-    """
-    if atom_names[0] <= atom_names[3]:
-        return (atom_names[0]+','+atom_names[1]+','+
-                atom_names[2]+','+atom_names[3])
-    else:
-        return (atom_names[3]+','+atom_names[1]+','+
-                atom_names[2]+','+atom_names[0])
-
-
-
-
-def AtomsMatchPattern(anames, pattern):
-    """ 
-    Check whether the list of atom names "anames" matches "pattern"
-    (Both arguments are lists of strings, but some of the strings 
-    in pattern may contain wildcard characters followed by 
-    "priority" numbers.  Matches with lower priority numbers are
-    given preference whenever multiple distinct matches are found.
-    (Note: This function does not check patterns in reverse order.)
-    """
-    #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n')
-    assert(len(anames) == len(pattern))
-    matched = True
-    for d in range(0, len(pattern)):
-        if (pattern[d] == anames[d]) or (pattern[d][0] == '*'):
-            if pattern[d][0] == '*':
-                priority = int(pattern[d][1:])
-            else:
-                priority = 0
-        else:
-            matched = False
-    if matched:
-        #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n')
-        return priority
-    else:
-        return None
-
-
-def LookupBondLength(a1, a2,
-                     atom2equiv_bond,
-                     bond2r0,
-                     atom2auto_bond,
-                     bond2r0_auto):
-    """ 
-    Try to find bond parameters between atoms whose original
-    atom names (without equivalences) are a1 and a2.
-    Then return both the equilibrium bond length for that bond,
-    as well as the equivalent atom names used to lookup that bond.
-    (These could be stored in either atom2equiv_bond or atom2auto_bond.)
-    If a match was not found, return None.
-    """
-    return_val = None
-    anames = (atom2equiv_bond[a1], atom2equiv_bond[a2])
-    bond_name = EncodeInteractionName(SortByEnds(anames))
-    if bond_name in bond2r0:
-        return_val = (bond2r0[bond_name],
-                      [anames[0], anames[1]],
-                      False)
-    # If no bond between these atoms is defined, 
-    # check the bonds in the _auto section(s)
-    # This is a lot messier.
-    elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)):
-        anames = [atom2auto_bond[a1], atom2auto_bond[a2]]
-        # Because _auto interactions can contain wildcards,
-        # there can be multiple entries in bond2r0_auto[]
-        # for the same list of atom names, and we have to
-        # consider all of them, and pick the one with the
-        # most priority (ie. whose priority number is lowest).
-        # (Note: The MSI file format uses low priority numbers
-        #  to indicate high priority.  Somewhat confusing.
-        #  For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
-        HUGE_VAL = 2000000000
-        best_priority = HUGE_VAL
-        pattern = ['','']
-        for (pattern[0],pattern[1]), r0 in bond2r0_auto.items():
-            priority = AtomsMatchPattern(anames, pattern)
-            if (priority != None) and (priority < best_priority):
-                best_priority = priority
-                return_val = (r0, anames, True)
-            # try again with the atom type names in reverse order
-            priority = AtomsMatchPattern([anames[1],anames[0]], pattern)
-            if ((priority != None) and
-                (priority < best_priority)):  #(note: low priority numbers = high priority)
-                best_priority = priority
-                return_val = (r0, anames, True)
-        #if return_val != None:
-        #    sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n')
-    return return_val
-
-
-
-
-
-
-
-
-def LookupBondAngle(a1, a2, a3,
-                    atom2equiv_angle,
-                    angle2theta0_or,
-                    atom2auto_angle,
-                    angle2theta0_auto_or):
-    """ 
-    Try to find angle parameters between atoms whose original atom
-    names (without equivalences) are a1, a2, and a3.  Then return
-    both the equilibrium rest angle for that 3body interaction
-    as well as the equivalent atom names used to look it up. (These
-    could be stored in either atom2equiv_angle or atom2auto_angle.)
-    If a match was not found, return None.
-    """
-    return_val = None
-    anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3])
-    angle_name = EncodeInteractionName(SortByEnds(anames))
-    if angle_name in angle2theta0_or:
-        return_val = (angle2theta0_or[angle_name],
-                      [anames[0], anames[1], anames[2]],
-                      False)
-
-    # If no angle between these atoms is defined, 
-    # check the angles in the _auto section(s)
-    # This is a lot messier.
-    elif ((a1 in atom2auto_angle[0]) and
-          (a2 in atom2auto_angle[1]) and
-          (a3 in atom2auto_angle[2])):
-
-        anames = [atom2auto_angle[0][a1],
-                  atom2auto_angle[1][a2],
-                  atom2auto_angle[2][a3]]
-        #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+
-        #                 a1+','+a2+','+a3+'), anames='+str(anames)+'\n')
-
-        # Because _auto interactions can contain wildcards,
-        # there can be multiple entries in angle2theta0_auto_or[]
-        # for the same list of atom names, and we have to
-        # consider all of them, and pick the one with the
-        # most priority (ie. whose priority number is lowest).
-        # (Note: The MSI file format uses low priority numbers
-        #  to indicate high priority.  Somewhat confusing.)
-        HUGE_VAL = 2000000000
-        best_priority = HUGE_VAL  # (ie. low priority)
-        pattern = ['','','']
-        for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items():
-            priority = AtomsMatchPattern(anames, pattern)
-            if ((priority != None) and
-                (priority < best_priority)):  #(note: low priority numbers = high priority)
-                best_priority = priority
-                return_val = (theta0, anames, True)
-            # try again with the atom type names in reverse order
-            priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern)
-            if (priority != None) and (priority < best_priority):
-                best_priority = priority
-                return_val = (theta0, anames, True)
-        #if return_val != None:
-        #    sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n')
-    return return_val
-
-
-                              
-
-
-
-
-
-def Equivalences2ffids(lines_equivalences,
-                       atom_types,
-                       atom2equiv_pair,
-                       atom2equiv_bond,
-                       atom2equiv_angle,
-                       atom2equiv_dihedral,
-                       atom2equiv_improper):
-    """
-    This function reads a list of lines containing "equivalences" and
-    "auto_equivalences" from an MSI-formatted .FRC file.
-    Then, for each atom type, it generates a long string which includes the 
-    original atom type name as well as all of the equivalences it belongs to.
-    Later on, when it is time to generate angles, dihedrals, or impropers,
-    moltemplate will search for patterns contained in these strings to decide
-    which type of interaction to generate.
-    This function returns a dictionary that converts the original atom type name
-    into these strings.
-    """
-    for line in lines_equivalences:
-        #tokens = SplitQuotedString(line.strip(),
-        #                           comment_char='!>')
-
-        # skip past both '!' and '>' characters
-        ic1 = line.find('!')
-        ic = ic1
-        ic2 = line.find('>')
-        if ic2 != -1 and ic2 < ic1:
-            ic = ic2
-        if ic != -1:
-            line = line[:ic]
-        else:
-            line = line.rstrip('\n')
-        tokens = line.strip().split()
-        #sys.stderr.write('DEBUG Equivalences2ffids():\n'
-        #                 '      tokens = '+str(tokens)+'\n')
-        atype = EncodeAName(tokens[2])
-        atom2equiv_pair[atype] = EncodeAName(tokens[3])
-        atom2equiv_bond[atype] = EncodeAName(tokens[4])
-        atom2equiv_angle[atype] = EncodeAName(tokens[5])
-        atom2equiv_dihedral[atype] = EncodeAName(tokens[6])
-        atom2equiv_improper[atype] = EncodeAName(tokens[7])
-
-    atom2ffid = OrderedDict()
-    for atom in atom_types:
-        atom2ffid[atom] = (atom + 
-                           ',p'+atom2equiv_pair.get(atom,'') + 
-                           ',b'+atom2equiv_bond.get(atom,'') + 
-                           ',a'+atom2equiv_angle.get(atom,'') + 
-                           ',d'+atom2equiv_dihedral.get(atom,'') + 
-                           ',i'+atom2equiv_improper.get(atom,''))
-    return atom2ffid
-
-
-
-
-
-
-def AutoEquivalences2ffids(lines_equivalences,
-                           lines_auto_equivalences,
-                           atom_types,
-                           atom2equiv_pair,
-                           atom2equiv_bond,
-                           atom2equiv_angle,
-                           atom2equiv_dihedral,
-                           atom2equiv_improper,
-                           atom2auto_pair,
-                           atom2auto_bondincr,
-                           atom2auto_bond,
-                           atom2auto_angleend,
-                           atom2auto_anglecenter,
-                           atom2auto_dihedralend,
-                           atom2auto_dihedralcenter,
-                           atom2auto_improperend,
-                           atom2auto_impropercenter):
-    """
-    This function is a variant of Equivalences2ffids() which also considers
-    "auto_equivalences".
-    This function returns a dictionary that converts the original atom type name
-    into a string that includes that atom's "equivalences",
-    as well as its "auto_equivalences".
-    moltemplate will search for patterns contained in these strings to decide
-    which type of interaction to generate.
-    """
-    Equivalences2ffids(lines_equivalences,
-                       atom_types,
-                       atom2equiv_pair,
-                       atom2equiv_bond,
-                       atom2equiv_angle,
-                       atom2equiv_dihedral,
-                       atom2equiv_improper)
-
-    # ------ The following lines are for processing "auto_equivalences" -----
-    #
-    # What is the difference between "equivalences" and "auto_equivalences"?
-    #
-    # equivalences:
-    # Here is an excerpt from the Discover manual describing "equivalences":
-    #  "Chemically distinct atoms often differ in some, but not all,
-    #   of their forcefield parameters. For example, the bond parameters
-    #  for the C-C bonds in ethene and in benzene are quite different,
-    #  but the nonbond parameters for the carbon atoms are essentially
-    #  the same. Rather than duplicating the nonbond parameters in the
-    #  forcefield parameter file, the Discover program uses atom type
-    #  equivalences to simplify the problem. In the example, the phenyl
-    #  carbon atom type is equivalent to the pure sp2 carbons of ethene
-    #  insofar as the nonbond parameters are concerned. The Discover
-    #  program recognizes five types of equivalences for each atom
-    #  type: nonbond, bond, angle, torsion, and out-of-plane.
-    #  Cross terms such as bond-bond terms have the same equivalences
-    #  (insofar as atom types are concerned) as the diagonal term of
-    #  the topology of all the atoms defining the internal coordinates.
-    #  For the bond-bond term, this means that the atom type
-    #  equivalences for angles would be used
-    #
-    # auto_equivalences:
-    #   Are similar to equivalences, but apparently with lower priority.
-    #   In addition, it seems that, when looking up some of the class2 terms
-    #   in the interaction according to atom type using "auto_equivalences"
-    #   a distinction is made between end atoms and central atoms.
-    #   The parameters for these interactions are also stored in different 
-    #   tables in the .frc file, with different comments/tags.
-    #   (for example, "cff91_auto" as opposed to "cff91")
-    # An excerpt from the Discover manual is somewhat vague:
-    #  "A forcefield may include automatic parameters for use when
-    #   better-quality explicit parameters are not defined for a
-    #   particular bond, angle, torsion, or out-of-plane interaction.
-    #   These parameters are intended as temporary patches, to allow
-    #   you to begin calculations immediately."
-
-    for line in lines_auto_equivalences:
-        #tokens = SplitQuotedString(line.strip(),
-        #                           comment_char='!>')
-
-        # skip past both '!' and '>' characters
-        ic1 = line.find('!')
-        ic = ic1
-        ic2 = line.find('>')
-        if ic2 != -1 and ic2 < ic1:
-            ic = ic2
-        if ic != -1:
-            line = line[:ic]
-        else:
-            line = line.rstrip('\n')
-        tokens = line.strip().split()
-        #sys.stderr.write('DEBUG Equivalences2ffids():\n'
-        #                 '      tokens = '+str(tokens)+'\n')
-        atype = EncodeAName(tokens[2])
-        atom2auto_pair[atype] = EncodeAName(tokens[3])
-        atom2auto_bondincr[atype] = EncodeAName(tokens[4])
-        atom2auto_bond[atype] = EncodeAName(tokens[5])
-        atom2auto_angleend[atype] = EncodeAName(tokens[6])
-        atom2auto_anglecenter[atype] = EncodeAName(tokens[7])
-        atom2auto_dihedralend[atype] = EncodeAName(tokens[8])
-        atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9])
-        atom2auto_improperend[atype] = EncodeAName(tokens[10])
-        atom2auto_impropercenter[atype] = EncodeAName(tokens[11])
-
-    atom2ffid = OrderedDict()
-    for atom in atom_types:
-        atom2ffid[atom] = (atom + 
-                           ',p'+atom2equiv_pair.get(atom,'') + 
-                           ',b'+atom2equiv_bond.get(atom,'') + 
-                           ',a'+atom2equiv_angle.get(atom,'') + 
-                           ',d'+atom2equiv_dihedral.get(atom,'') + 
-                           ',i'+atom2equiv_improper.get(atom,'') + 
-                           ',ap'+atom2auto_pair.get(atom,'') +
-                           ',aq'+atom2auto_bondincr.get(atom,'') +
-                           ',ab'+atom2auto_bond.get(atom,'') +
-                           ',aae'+atom2auto_angleend.get(atom,'') + 
-                           ',aac'+atom2auto_anglecenter.get(atom,'') + 
-                           ',ade'+atom2auto_dihedralend.get(atom,'') + 
-                           ',adc'+atom2auto_dihedralcenter.get(atom,'') + 
-                           ',aie'+atom2auto_improperend.get(atom,'') + 
-                           ',aic'+atom2auto_impropercenter.get(atom,'') +
-                           ''
-                          )
-    return atom2ffid
-
-
-
-
-
-
-def main():
-    try:
-        sys.stderr.write(g_program_name + ", version " +
-                         __version__ + ", " + __date__ + "\n")
-        if sys.version < '2.6':
-            raise InputError('Error: Using python ' + sys.version + '\n' +
-                             '       Alas, your version of python is too old.\n'
-                             '       You must upgrade to a newer version of python (2.6 or later).')
-    
-        if sys.version < '2.7':
-            from ordereddict import OrderedDict
-        else:
-            from collections import OrderedDict 
-    
-        if sys.version > '3':
-            import io
-        else:
-            import cStringIO
-    
-        # defaults:
-        ffname = 'BIOSYM_MSI_FORCE_FIELD'
-        type_subset = set([])
-        filename_in = ''
-        file_in = sys.stdin
-        #file_in = open('pcff_repaired.frc','r')  #CONTINUEHERE
-        include_auto_equivalences = False
-        #pair_style_name = 'lj/class2/coul/long'
-        #pair_style_params = "10.0 10.0"
-        pair_style2docs = {}
-        pair_style2args = defaultdict(str)
-        pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html'
-        pair_style2args['lj/cut/coul/long'] = '10.0'
-        pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html'
-        pair_style2args['lj/class2/coul/long'] = '10.0'
-        pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html'
-        pair_style2args['lj/class2/coul/cut'] = '10.0'
-
-        bond_style2docs = {}
-        #bond_style2args = defaultdict(str)
-        bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html'
-        bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html'
-        bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html'
-        bond_symmetry_subgraph = ''   # default
-
-        angle_style2docs = {}
-        #angle_style2args = defaultdict(str)
-        angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html'
-        angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html'
-        angle_symmetry_subgraph = ''  # default
-
-        dihedral_style2docs = {}
-        #dihedral_style2args = defaultdict(str)
-        dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html'
-        dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html'
-        dihedral_symmetry_subgraph = ''  # default
-
-        improper_style2docs = {}
-        #improper_style2args = defaultdict(str)
-        improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html'
-        improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html'
-        improper_symmetry_subgraph = {}  #'cenJsortIKL'
-
-        pair_mixing_style = 'sixthpower tail yes'
-
-        special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes'
-        # Thanks to Paul Saxe for is suggestions
-        # http://lammps.sandia.gov/threads/msg11270.html
-
-
-        kspace_style = 'kspace_style pppm 0.0001'
-        pair_styles_selected = set([])
-        #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html'
-        pair_style_args = {}
-        pair_cutoff = '10.0'
-        #pair_style_command = "    pair_style hybrid " + \
-        #    pair_style_name + " " + pair_style_args + "\n"
-        bond_styles_selected = set([])
-        #bond_style_link = bond_style2docs[bond_style_name]
-        #bond_style_args = ''
-        angle_styles_selected = set([])
-        #angle_style_link = angle_style2docs[angle_style_name]
-        #angle_style_args = ''
-        dihedral_styles_selected = set([])
-        #dihedral_style_link = dihedral_style2docs[dihedral_style_name]
-        #dihedral_style_args = ''
-        improper_styles_selected = set([])
-        #improper_style_link = improper_style2docs[improper_style_name]
-        #improper_style_args = ''
-        hbond_style_name = ''
-        hbond_style_link = ''
-        hbond_style_args = ''
-
-        lines_templates = []
-        lines_references = defaultdict(list)
-        lines_warnings = []
-        
-    
-        argv = [arg for arg in sys.argv]
-    
-        i = 1
-    
-        while i < len(argv):
-    
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-    
-            if argv[i] == '-atoms':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n'
-                                     '       which contains a space-delimited list of of a subset of atom types\n'
-                                     '       you want to use from the original force-field.\n'
-                                     '       Make sure you enclose the entire list in quotes.\n')
-                type_subset = set(argv[i + 1].strip('\"\'').strip().split())
-                del argv[i:i + 2]
-    
-            elif argv[i] == '-name':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n')
-                ffname = argv[i + 1]
-                del argv[i:i + 2]
-    
-            elif argv[i] in ('-file', '-in-file'):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n')
-                filename_in = argv[i + 1]
-                try:
-                    file_in = open(filename_in, 'r')
-                except IOError:
-                    sys.stderr.write('Error: Unable to open file\n'
-                                     '       \"' + filename_in + '\"\n'
-                                     '       for reading.\n')
-                    sys.exit(1)
-                del argv[i:i + 2]
-    
-            elif argv[i] == '-pair-cutoff':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a number'
-                                     '       (the distance cutoff for non-bonded (pair) interactions)\n')
-                pair_style_cutoff = argv[i+1]
-                del argv[i:i + 2]
-
-            elif argv[i] == '-pair-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n')
-                pair_style_list = argv[i + 1].split(',')
-                for pair_style in pair_style_list:
-                    if pair_style == '9-6':
-                        pair_style = 'lj/class2/coul/long'
-                    elif pair_style in ('12-6', 'lj', 'LJ'):
-                        pair_style = 'lj/cut/coul/long'
-
-                    if  pair_style.find('lj/class2/coul/long') == 0:
-                        kspace_style = 'kspace_style pppm 0.0001'
-                    elif pair_style.find('lj/cut/coul/long') == 0:
-                        kspace_style = 'kspace_style pppm 0.0001'
-                    elif pair_style.find('lj/class2/coul/cut') == 0:
-                        pass
-                        #kspace_style = ''
-                    elif pair_style.find('lj/cut') == 0:
-                        pass
-                        #kspace_style = ''
-                    else:
-                        raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n'
-                                         '          The following pair_styles are supported:\n'
-                                         '       lj/class2/coul/cut\n'
-                                         '       lj/class2/coul/long\n'
-                                         '       lj/cut\n'
-                                         '       lj/cut/coul/long\n')
-                    pair_styles_selected.add(pair_style)
-
-                del argv[i:i + 2]
-
-            elif argv[i] == '-bond-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
-                                     '       a compatible bond_style.\n')
-                bond_styles = argv[i + 1].split(',')
-                for bond_style in bond_styles:
-                    bond_styles_selected.add(bond_style)
-                #bond_style2args[bond_style] = argv[i + 1].split()[1:]
-                #if bond_style_name.find('harmonic') == 0:
-                #    pass
-                #    #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html'
-                #elif bond_style_name.find('morse') == 0:
-                #    pass
-                #    #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html'
-                #elif bond_style_name.find('class2') == 0:
-                #    pass
-                #    #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html'
-                #else:
-                #    raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
-                #                     '       \"harmonic\", \"class2\", or \"morse\".\n')
-                del argv[i:i + 2]
-
-            elif argv[i] == '-angle-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
-                                     '       a compatible angle_style.\n')
-                angle_styles = argv[i + 1].split(',')
-                for angle_style in angle_styles:
-                    angle_styles_selected.add(angle_style)
-                #if angle_style_name.find('harmonic') == 0:
-                #    pass
-                #    #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html'
-                #elif angle_style_name.find('class2') == 0:
-                #    pass
-                #    #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html'
-                #else:
-                #    raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
-                #                     '       \"harmonic\" or \"class2\"\n')
-                del argv[i:i + 2]
-
-            elif argv[i] == '-dihedral-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
-                                     '       a compatible dihedral_style.\n')
-                dihedral_styles = argv[i + 1].split(',')
-                for dihedral_style in dihedral_styles:
-                    dihedral_styles_selected.add(dihedral_style)
-                #if dihedral_style_name.find('charmm') == 0:
-                #    pass
-                #    #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html'
-                #elif dihedral_style_name.find('class2') == 0:
-                #    pass
-                #    #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html'
-                #else:
-                #    raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
-                #                     '       \"harmonic\" or \"class2\"\n')
-                del argv[i:i + 2]
-
-            elif argv[i] == '-improper-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
-                                     '       a compatible impropoer_style.\n')
-                improper_styles = argv[i + 1].split(',')
-                for improper_style in improper_styles:
-                    improper_styles_selected.add(improper_style)
-                #if impropoer_style_name.find('harmonic') == 0:
-                #    pass
-                #    #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html'
-                #elif impropoer_style_name.find('class2') == 0:
-                #    pass
-                #    #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html'
-                #else:
-                #    raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
-                #                     '       \"harmonic\" or \"class2\"\n')
-                del argv[i:i + 2]
-
-            elif argv[i] == '-hbond-style':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n'
-                                     '       should be followed by a compatible pair_style.\n')
-                hbond_style_name = argv[i + 1]
-                hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html'
-                if hbond_style_name.find('none') == 0:
-                    hbond_style_name = ''
-                    hbond_style_args = ''
-                elif hbond_style_name.find('hbond/dreiding/lj') == 0:
-                    n = len('hbond/dreiding/lj')
-                    hbond_style_args = hbond_style_name[n+1:]
-                    hbond_style_name = hbond_style_name[:n]
-                elif hbond_style_name.find('hbond/dreiding/morse') == 0:
-                    n = len('hbond/dreiding/morse')
-                    hbond_style_args = hbond_style_name[n+1:]
-                    hbond_style_name = hbond_style_name[:n]
-                else:
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n'
-                                     '       \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n')
-                del argv[i:i + 2]
-
-            elif argv[i] in ('-url', '-in-url'):
-                import urllib2
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n'
-                                     '       a file containing force-field information in msi/frc format.\n')
-                url = argv[i + 1]
-                try:
-                    request = urllib2.Request(url)
-                    file_in = urllib2.urlopen(request)
-                except urllib2.URLError:
-                    sys.stdout.write("Error: Unable to open link:\n" + url + "\n")
-                    sys.exit(1)
-                del argv[i:i + 2]
-    
-            elif argv[i] == '-auto':
-                include_auto_equivalences = True
-                del argv[i:i + 1]
-    
-            elif argv[i] in ('-help', '--help', '-?', '--?'):
-                sys.stderr.write(doc_msg)
-                sys.exit(0)
-                del argv[i:i + 1]
-    
-            else:
-                i += 1
-    
-        if len(argv) != 1:
-            raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) +
-                             '\n\n' + doc_msg)
-
-        # Default styles:
-        if len(bond_styles_selected) == 0:
-            bond_styles_selected.add('class2')
-        if len(angle_styles_selected) == 0:
-            angle_styles_selected.add('class2')
-        if len(dihedral_styles_selected) == 0:
-            dihedral_styles_selected.add('class2')
-        if len(improper_styles_selected) == 0:
-            improper_styles_selected.add('class2')
-        if len(pair_styles_selected) == 0:
-            pair_styles_selected.add('lj/class2/coul/long')
-
-        #sys.stderr.write("Reading parameter file...\n")
-
-        lines = file_in.readlines()
-        atom2charge = OrderedDict()  # lookup charge from atom type
-        atom2mass = OrderedDict()  # lookup mass from atom type
-        # equivalences lookup
-        atom2ffid = OrderedDict()  # lookup "force-field-ID" a string containing
-                                   # equivalences to lookup bonded interactions
-        atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for
-                                        # looking up pair interactions
-        atom2equiv_bond = OrderedDict()
-        atom2equiv_angle = OrderedDict()
-        atom2equiv_dihedral = OrderedDict()
-        atom2equiv_improper = OrderedDict()
-        # inverse equivalences lookup
-        equiv_pair2atom = defaultdict(set)
-        equiv_bond2atom = defaultdict(set)
-        equiv_angle2atom = defaultdict(set)
-        equiv_dihedral2atom = defaultdict(set)
-        equiv_improper2atom = defaultdict(set)
-
-        # auto equivalences lookup
-        atom2auto_pair = OrderedDict()
-        atom2auto_bondincr = OrderedDict()
-        atom2auto_bond = OrderedDict()
-        atom2auto_angleend = OrderedDict()
-        atom2auto_anglecenter = OrderedDict()
-        atom2auto_dihedralend = OrderedDict()
-        atom2auto_dihedralcenter = OrderedDict()
-        atom2auto_improperend = OrderedDict()
-        atom2auto_impropercenter = OrderedDict()
-        # inverse auto equivalences lookup
-        auto_pair2atom = defaultdict(set)
-        auto_bondincr2atom = defaultdict(set)
-        auto_bond2atom = defaultdict(set)
-        auto_angleend2atom = defaultdict(set)
-        auto_anglecenter2atom = defaultdict(set)
-        auto_dihedralend2atom = defaultdict(set)
-        auto_dihedralcenter2atom = defaultdict(set)
-        auto_improperend2atom = defaultdict(set)
-        auto_impropercenter2atom = defaultdict(set)
-
-
-        atom2element = OrderedDict()  # Optional:
-                                      # which element (eg 'C', 'O') ? (Note this
-                                      # is different from atom type: 'C1', 'Oh')
-        atom2numbonds = OrderedDict() # Optional: how many bonds emanate from
-        atom2descr = OrderedDict()    # Optional: a brief description
-        atom2ver = OrderedDict()  # atoms introduced in different versions of ff
-        atom2ref = OrderedDict()  # reference to paper where atom introduced
-        lines_equivalences = []      # equivalences for force-field lookup
-        lines_auto_equivalences = [] # auto_equivalences have lower priority
-
-        pair2params = OrderedDict()
-        pair2style = OrderedDict()
-        pair_styles = set([])
-        pair2ver = OrderedDict()
-        pair2ref = OrderedDict()
-
-        bond2chargepair = OrderedDict()      # a.k.a "bond increments"
-        charge_pair_priority = OrderedDict() # priority in case multiple entries
-                                             # exist for the same pair of atoms
-        charge_pair_ver = OrderedDict()      # which version of the force field?
-        charge_pair_ref = OrderedDict()      # paper introducing this chargepair
-
-        bond2params = OrderedDict()  # store a tuple with the 2-body bond
-                                     # interaction type, and its parameters
-                                     # for every type of bond
-        bond2priority = OrderedDict() # What is the priority of this interaction?
-        bond2style = OrderedDict()    # What LAMMPS bond style (formula)
-                                      # is used for a given interaction?
-        bond_styles = set([])         # Contains all bond styles used.
-        bond2ver = OrderedDict()
-        bond2ref = OrderedDict()
-        bond2r0 = OrderedDict()
-        bond2r0_auto = OrderedDict()
-
-        angle2params = OrderedDict() # store a tuple with the 3-body angle
-                                     # interaction type, and its parameters
-                                     # for every type of angle
-
-        angle2params_or = OrderedDict()
-        # http://lammps.sandia.gov/doc/angle_class2.html
-        #angle2class2_a = OrderedDict()  # params for the "a" class2 terms
-        angle2class2_bb = OrderedDict() # params for the "bb" class2 terms
-        angle2class2_bb_or = OrderedDict()
-        angle2class2_ba = OrderedDict() # params for the "ba" class2 terms
-        angle2class2_ba_or = OrderedDict()
-        angle2priority = OrderedDict()  # What is the priority of this interaction?
-        angle2priority_or = OrderedDict()
-        angle_is_secondary_or = OrderedDict()
-        angle2style = OrderedDict()    # What LAMMPS angle style (formula)
-                                       # is used for a given interaction?
-        angle2style_or = OrderedDict()
-        angle_styles = set([])         # Contains all angle styles used.
-        angle2ref = OrderedDict()
-        angle2ver = OrderedDict()
-        angle2ref_or = OrderedDict()
-        angle2ver_or = OrderedDict()
-        angle2ver_bb = OrderedDict()
-        angle2ver_bb_or = OrderedDict()
-        angle2ref_bb = OrderedDict()
-        angle2ref_bb_or = OrderedDict()
-        angle2ver_ba = OrderedDict()
-        angle2ver_ba_or = OrderedDict()
-        angle2ref_ba = OrderedDict()
-        angle2ref_ba_or = OrderedDict()
-        angle2theta0_or = OrderedDict()
-        angle2theta0_auto_or = OrderedDict()
-
-        # http://lammps.sandia.gov/doc/dihedral_class2.html
-        dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral
-                                        # interaction type, and its parameters
-                                        # for every type of dihedral
-        dihedral2params_or = OrderedDict()
-        #dihedral2class2_d = OrderedDict() # params for the "d" class2 term
-        dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term
-        dihedral2class2_mbt_or = OrderedDict()
-        dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term
-        dihedral2class2_ebt_or = OrderedDict()
-        #dihedral2sym_ebt = OrderedDict()
-        dihedral2class2_at = OrderedDict() # params for the "at" class2 term
-        dihedral2class2_at_or = OrderedDict()
-        #dihedral2sym_at = OrderedDict()
-        dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term
-        dihedral2class2_aat_or = OrderedDict()
-        #dihedral2sym_aat = OrderedDict()
-        dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term
-        dihedral2class2_bb13_or = OrderedDict()
-        #dihedral2sym_bb13 = OrderedDict()
-        dihedral2priority = OrderedDict()  # What is the priority of this interaction?
-        dihedral2priority_or = OrderedDict()
-        dihedral_is_secondary_or = OrderedDict()
-        dihedral2style = OrderedDict()    # What LAMMPS dihedral style (formula)
-                                          # is used for a given interaction?
-        dihedral2style_or = OrderedDict()
-        dihedral_styles = set([])         # Contains all dihedral styles used.
-        dihedral2ref = OrderedDict()
-        dihedral2ver = OrderedDict()
-        dihedral2ver_or = OrderedDict()
-        dihedral2ref_or = OrderedDict()
-        dihedral2ver_mbt = OrderedDict()
-        dihedral2ver_mbt_or = OrderedDict()
-        dihedral2ref_mbt = OrderedDict()
-        dihedral2ref_mbt_or = OrderedDict()
-        dihedral2ver_ebt = OrderedDict()
-        dihedral2ver_ebt_or = OrderedDict()
-        dihedral2ref_ebt = OrderedDict()
-        dihedral2ref_ebt_or = OrderedDict()
-        dihedral2ver_at = OrderedDict()
-        dihedral2ver_at_or = OrderedDict()
-        dihedral2ref_at = OrderedDict()
-        dihedral2ref_at_or = OrderedDict()
-        dihedral2ver_aat = OrderedDict()
-        dihedral2ver_aat_or = OrderedDict()
-        dihedral2ref_aat = OrderedDict()
-        dihedral2ref_aat_or = OrderedDict()
-        dihedral2ver_bb13 = OrderedDict()
-        dihedral2ver_bb13_or = OrderedDict()
-        dihedral2ref_bb13 = OrderedDict()
-        dihedral2ref_bb13_or = OrderedDict()
-
-
-        # http://lammps.sandia.gov/doc/improper_class2.html
-        improper2params = OrderedDict() # store a tuple with the 4-body improper
-                                        # interaction type, and its parameters
-                                        # for every type of imporpoer
-        improper2params_or = OrderedDict()
-        improper2class2_aa = OrderedDict() # params for the "aa" class2 term
-        improper2class2_aa_or = OrderedDict()
-
-        improper2cross = defaultdict(dict)
-                           # improper2cross[imp_name][atoms] stores the 
-                           # coefficient (K) for the angle-angle ("aa") 
-                           # improper interactions between a pair of 
-                           # neighboring 3-body angles (in the .FRC file).
-                           # "imp_name" is the name of the improper interaction
-                           #   (which is a concatination of the central atom and
-                           #   the 3 surrounding leaf atoms (which are sorted))
-                           # "atoms" indicates, for that K value, the list of
-                           #   leaf atoms for that K value as they appear in the
-                           #   corresponding line of the .frc file (however the
-                           #   and last atom names are swapped if the first
-                           #   atom name is lexicographically > the last, to
-                           #   eliminate redundancy and ambiguity.)
-
-        improper2sym = defaultdict(set)
-                           # improper2sym[imp_name] indicates which subset of
-                           # leaf atoms (from 0 to 2) are equivalent and can
-                           # tolerate having their order rearranged without
-                           # effecting the energy.  Later on this will be used
-                           # to reduce the number of improper interactions that
-                           # will be generated by moltemplate.
-
-        improper2priority = OrderedDict() # What is the priority of this interaction?
-        improper2priority_or = OrderedDict()
-        improper_is_secondary_or = OrderedDict()
-        improper2style = OrderedDict()    # What LAMMPS improper style (formula)
-                                          # is used for a given interaction?
-        improper2style_or = OrderedDict()
-        improper_styles = set([])         # Contains all improper styles used.
-        improper2ver = OrderedDict()
-        improper2ver_or = OrderedDict()
-        improper2ref = OrderedDict()
-        improper2ref_or = OrderedDict()
-        improper2ver_aa = OrderedDict()
-        improper2ver_aa_or = OrderedDict()
-        improper2ref_aa = OrderedDict()
-        improper2ref_aa_or = OrderedDict()
-
-
-        # Warn users if force field contains terms which cannot yet
-        # be simulated with LAMMPS (as of 2017-10-13)
-        display_OOP_OOP_warning = False
-        display_torsion_torsion_1_warning = False
-
-
-        """
-         --- these next few lines of code appear to be unnecessary.
-         --- I'll probably delete this code in a later version
-        hbond2params = OrderedDict()    # lookup hbond parameters and atom types
-        hbond2donors = OrderedDict()    # according to the identifier in the 2nd
-        hbond2acceptors = OrderedDict() #  column of the "#hbond_definition"
-        hbond2hydrogens = OrderedDict() # section of an .frc file.
-        """
-
-        allowed_section_names = set(['#define',
-                                     # sections used in all MSI force-fields
-                                     '#atom_types',
-                                     '#equivalence',
-                                     '#auto_equivalence',
-                                     '#nonbond(9-6)',
-                                     '#nonbond(12-6)',
-                                     '#quadratic_bond',
-                                     '#quartic_bond',
-                                     '#morse_bond',
-                                     '#quadratic_angle',
-                                     '#quartic_angle',
-                                     '#bond-bond',
-                                     '#bond-angle',
-                                     '#torsion_1',
-                                     '#torsion_3',
-                                     '#middle_bond-torsion_3',
-                                     '#end_bond-torsion_3',
-                                     '#angle-torsion_3',
-                                     '#angle-angle-torsion_1',#(class2 dihedral)
-                                     '#bond-bond_1_3', #(a class2 dihedral term)
-                                     '#out_of_plane',
-                                     '#wilson_out_of_plane',
-                                     '#angle-angle',   #(a class2 improper term)
-                                     '#out_of_plane-out_of_plane', # UNSUPPORTED
-                                     '#torsion-torsion_1',         # UNSUPPORTED
-                                     '#bond_increments',
-                                     '#hbond_definition',          # irrelevant?
-                                     '#templates',
-                                     '#reference',
-                                     '#end'
-                                     ])
-
-        icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1
-
-        section_name = ''
-        section_is_auto = False
-
-        sys.stderr.write("parsing file pass1: look for atom types and equivalences...")
-
-        for iline in range(0, len(lines)):
-            line = lines[iline]
-            sys.stderr.write('line=\"' + line.strip() + '\"\n')
-            tokens = SplitQuotedString(line.strip(),
-                                       quotes='',
-                                       comment_char='>')
-            #sys.stderr.write('tokens = ' + str(tokens) + '\n')
-            if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
-                continue
-            if line.lstrip(' ').find('#') == 0:
-                #sys.stderr.write('allowed_section_names = ' +
-                #                 str(allowed_section_names) + '\n')
-                if tokens[0] in allowed_section_names:
-                    section_name = tokens[0]
-                    section_is_auto = tokens[-1].endswith('_auto')
-                    tokens_after_section_name = tokens[1:]
-                    sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
-                    continue
-                elif not tokens[0] in ('#version',
-                                       '#define'):
-                    raise InputError('Error: Line# '+str(iline) +'\n'
-                                     '       Unrecognized section name:\n'
-                                     '       \"' + tokens[0] + '\"\n')
-            elif (len(tokens) == 8) and (section_name == '#equivalence'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                lines_equivalences.append(line)
-            elif (len(tokens) == 12) and (section_name == '#auto_equivalence'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                lines_auto_equivalences.append(line)
-            elif (len(tokens) > 0) and (section_name == '#atom_types'):
-                # Different FRC files put this information in different
-                # columns.  Column order is stored in the !Ver comment line:
-                if line.lstrip().find('!Ver') == 0:
-                    tokens = line.strip().split()
-                    for i in range(0, len(tokens)):
-                        if tokens[i].lower() == 'type':
-                            icol_type = i
-                        elif tokens[i].lower() == 'mass':
-                            icol_mass = i
-                        elif tokens[i].lower() == 'element':
-                            icol_elem = i
-                        elif tokens[i].lower() == 'connections':
-                            icol_nbonds = i
-                        elif tokens[i].lower() == 'comment':
-                            icol_comment = i
-                        elif tokens[i].lower() == '!ver':   #(version of ff)
-                            icol_ver = i
-                        elif tokens[i].lower() == 'ref':
-                            icol_ref = i
-                    assert(icol_ver == 0)
-
-                    if -1 in (icol_type, icol_mass):
-                        raise InputError('Error: Invalid #atom_types section.\n'
-                                         '       The meaning of each column cannot be determined.\n'
-                                         '       This file needs a valid "!Ver..." comment.\n')
-                    if icol_comment == -1:
-                        icol_comment = max(icol_type, icol_mass,
-                                           icol_elem, icol_nbonds) + 1
-
-                    sys.stderr.write('icol_ver = '+str(icol_ver)+'\n')
-                    sys.stderr.write('icol_ref = '+str(icol_ref)+'\n')
-                    sys.stderr.write('icol_mass = '+str(icol_mass)+'\n')
-                    sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n')
-                    sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n')
-                    sys.stderr.write('icol_comment = '+str(icol_comment)+'\n')
-                    continue
-
-                tokens = map(RemoveOuterQuotes,
-                             NSplitQuotedString(line.strip(),
-                                                icol_comment+1,
-                                                quotes='',
-                                                comment_char='>'))
-                tokens = list(tokens)
-
-                if (len(tokens) > 4):
-                    if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
-                        aname = EncodeAName(tokens[icol_type])
-                        atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06))
-                        # Some atoms in cvff.prm have zero mass. Unfortunately this
-                        # causes LAMMPS to crash, even if these atoms are never used,
-                        # so I give the mass a non-zero value instead.
-
-                        if icol_elem != -1:
-                            atom2element[aname] = tokens[icol_elem]
-                        if icol_nbonds != -1:
-                            atom2numbonds[aname] = int(tokens[icol_nbonds])
-                        atom2descr[aname] = tokens[icol_comment]
-                        atom2ver[aname] = tokens[icol_ver]
-                        atom2ref[aname] = tokens[icol_ref]
-
-                elif len(tokens) > 0:
-                    raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' +
-                                     '\"'+line.strip()+'\"')
-
-        atom_types = [x for x in atom2mass]
-
-        # Now construct the lookup tables and inverse tables
-        # we will need to understand the remainder of the file:
-        if not include_auto_equivalences:
-            atom2ffid = Equivalences2ffids(lines_equivalences,
-                                           atom_types,
-                                           atom2equiv_pair,
-                                           atom2equiv_bond,
-                                           atom2equiv_angle,
-                                           atom2equiv_dihedral,
-                                           atom2equiv_improper)
-        else:
-            atom2ffid = AutoEquivalences2ffids(lines_equivalences,
-                                               lines_auto_equivalences,
-                                               atom_types,
-                                               atom2equiv_pair,
-                                               atom2equiv_bond,
-                                               atom2equiv_angle,
-                                               atom2equiv_dihedral,
-                                               atom2equiv_improper,
-                                               atom2auto_pair,
-                                               atom2auto_bondincr,
-                                               atom2auto_bond,
-                                               atom2auto_angleend,
-                                               atom2auto_anglecenter,
-                                               atom2auto_dihedralend,
-                                               atom2auto_dihedralcenter,
-                                               atom2auto_improperend,
-                                               atom2auto_impropercenter)
-
-        for a,e in atom2equiv_pair.items():
-            equiv_pair2atom[e].add(a)
-        for a,e in atom2equiv_bond.items():
-            equiv_bond2atom[e].add(a)
-        for a,e in atom2equiv_angle.items():
-            equiv_angle2atom[e].add(a)
-        for a,e in atom2equiv_dihedral.items():
-            equiv_dihedral2atom[e].add(a)
-        for a,e in atom2equiv_improper.items():
-            equiv_improper2atom[e].add(a)
-
-        # the inverse lookup for '*' matches all atom types
-        for a in atom_types:
-            #equiv_pair2atom['*'].add(EncodeAName(a))
-            equiv_pair2atom['X'].add(EncodeAName(a))
-            #equiv_bond2atom['*'].add(EncodeAName(a))
-            equiv_bond2atom['X'].add(EncodeAName(a))
-            #equiv_angle2atom['*'].add(EncodeAName(a))
-            equiv_angle2atom['X'].add(EncodeAName(a))
-            #equiv_dihedral2atom['*'].add(EncodeAName(a))
-            equiv_dihedral2atom['X'].add(EncodeAName(a))
-            #equiv_improper2atom['*'].add(EncodeAName(a))
-            equiv_improper2atom['X'].add(EncodeAName(a))
-
-        for a,e in atom2auto_pair.items():
-            auto_pair2atom[e].add(a)
-        for a,e in atom2auto_bondincr.items():
-            auto_bondincr2atom[e].add(a)
-        for a,e in atom2auto_bond.items():
-            auto_bond2atom[e].add(a)
-        for a,e in atom2auto_angleend.items():
-            auto_angleend2atom[e].add(a)
-            #auto_angle[0][e].add(a)
-            #auto_angle[2][e].add(a)
-        for a,e in atom2auto_anglecenter.items():
-            auto_anglecenter2atom[e].add(a)
-            #auto_angle[1][e].add(a)
-        for a,e in atom2auto_dihedralend.items():
-            auto_dihedralend2atom[e].add(a)
-            #auto_dihedral2atom[0][e].add(a)
-            #auto_dihedral2atom[3][e].add(a)
-        for a,e in atom2auto_dihedralcenter.items():
-            auto_dihedralcenter2atom[e].add(a)
-            #auto_dihedral2atom[1][e].add(a)
-            #auto_dihedral2atom[2][e].add(a)
-        for a,e in atom2auto_improperend.items():
-            auto_improperend2atom[e].add(a)
-        for a,e in atom2auto_impropercenter.items():
-            auto_impropercenter2atom[e].add(a)
-
-        # the inverse lookup for '*' matches all atom types
-        for a in atom_types:
-            #auto_pair2atom['*'].add(EncodeAName(a))
-            auto_pair2atom['X'].add(EncodeAName(a))
-            #auto_bondincr2atom['*'].add(EncodeAName(a))
-            auto_bondincr2atom['X'].add(EncodeAName(a))
-            #auto_bond2atom['*'].add(EncodeAName(a))
-            auto_bond2atom['X'].add(EncodeAName(a))
-            #auto_angleend2atom['*'].add(EncodeAName(a))
-            auto_angleend2atom['X'].add(EncodeAName(a))
-            #auto_anglecenter2atom['*'].add(EncodeAName(a))
-            auto_anglecenter2atom['X'].add(EncodeAName(a))
-            #auto_dihedralend2atom['*'].add(EncodeAName(a))
-            auto_dihedralend2atom['X'].add(EncodeAName(a))
-            #auto_dihedralcenter2atom['*'].add(EncodeAName(a))
-            auto_dihedralcenter2atom['X'].add(EncodeAName(a))
-            #auto_improperend2atom['*'].add(EncodeAName(a))
-            auto_improperend2atom['X'].add(EncodeAName(a))
-            #auto_impropercenter2atom['*'].add(EncodeAName(a))
-            auto_impropercenter2atom['X'].add(EncodeAName(a))
-
-
-
-
-
-
-
-
-        sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...")
-
-        for iline in range(0, len(lines)):
-            line = lines[iline]
-            sys.stderr.write('line=\"' + line.strip() + '\"\n')
-            tokens = SplitQuotedString(line.strip(),
-                                       quotes='',
-                                       comment_char='>')
-            #sys.stderr.write('tokens = ' + str(tokens) + '\n')
-            if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
-                continue
-            if line.lstrip(' ').find('#') == 0:
-                #sys.stderr.write('allowed_section_names = ' +
-                #                 str(allowed_section_names) + '\n')
-                if (tokens[0] in allowed_section_names):
-                    section_name = tokens[0]
-                    section_is_auto = tokens[-1].endswith('_auto')
-                    tokens_after_section_name = tokens[1:]
-                    sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
-                    continue
-                elif (not tokens[0] in ('#version','#define')):
-                    raise InputError('Error: Line# '+str(iline) +'\n'
-                                     '       Unrecognized section name:\n'
-                                     '       \"' + tokens[0] + '\"\n')
-
-
-            elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)')
-                  and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long',
-                                                   'lj/cut/coul/cut','lj/cut/coul/debye',
-                                                   'lj/cut/coul/dsf','lj/cut/coul/msm',
-                                                   '12-6','nonbond(12-6)']))):
-
-                if line.lstrip().find('!') == 0:
-                    continue
-                atom_name = EncodeAName(tokens[2])
-                pair2ver[atom_name] = tokens[0]
-                pair2ref[atom_name] = tokens[1]
-                A = float(tokens[3])
-                B = float(tokens[4])
-                epsilon = B*B/(4*A)
-                sigma = pow(B/A, 1.0/6)
-                if sigma == 0.0:
-                    sigma = 1.0   #(non-zero to avoid nan error later)
-                pair_styles.add('lj/cut/coul/long')
-                pair_style_args['lj/cut/coul/long'] = pair_cutoff
-                pair2style[atom_name] = 'lj/cut/coul/long'
-                pair2params[atom_name] = (str(epsilon)+' '+str(sigma))
-                pair_mixing_style = 'geometric tail yes'
-                #if pair_style_name.find('lj/cut') == 0:
-                #    pair2params[atom_name] = (str(epsilon)+' '+str(sigma))
-                #    pair_mixing_style = 'geometric tail yes'
-
-
-            elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)')
-                  and (pair_styles_selected &
-                       set(['class2', '9-6', 'nonbond(9-6)',
-                            'lj/class2/coul/long']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                atom_name = EncodeAName(tokens[2])
-                pair2ver[atom_name] = tokens[0]
-                pair2ref[atom_name] = tokens[1]
-                sigma = tokens[3]
-                epsilon = tokens[4]
-                pair_styles.add('lj/class2/coul/long')
-                pair_style_args['lj/class2/coul/long'] = pair_cutoff
-                pair2style[atom_name] = 'lj/class2/coul/long'
-                pair2params[atom_name] = (epsilon+' '+sigma)
-                pair_mixing_style = 'sixthpower tail yes'
-                #if pair_style_name.find('lj/class2') == 0:
-                #    pair2params[atom_name] = (epsilon+' '+sigma)
-                #    pair_mixing_style = 'sixthpower tail yes'
-
-
-            elif (len(tokens) == 6) and (section_name == '#bond_increments'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                aorig = [a for a in map(EncodeAName, tokens[2:4])]
-                delta_q = tokens[4:6]
-                atom_names = [a for a in aorig]
-                # swap the order of the atoms?
-                order_reversed = aorig[0] > aorig[-1]
-                if order_reversed:
-                    delta_q.reverse()
-                    atom_names.reverse()
-                bond_name = EncodeInteractionName(atom_names, section_is_auto)
-                charge_pair_ver[bond_name] = tokens[0]
-                charge_pair_ref[bond_name] = tokens[1]
-                charge_pair_priority[bond_name] = \
-                    (section_is_auto,
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:4],
-                                              float(charge_pair_ver[bond_name])))
-                bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1])
-
-
-            elif ((len(tokens) > 5) and (section_name == '#quadratic_bond')
-                  and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                bond_styles.add('harmonic')
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
-                bond_name = EncodeInteractionName(atom_names, section_is_auto)
-                bond2ver[bond_name] = tokens[0]
-                bond2ref[bond_name] = tokens[1]
-                bond2priority[bond_name] = \
-                    (section_is_auto,
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:4],
-                                              float(bond2ver[bond_name])))
-                r0 = tokens[4]
-                k = tokens[5]
-                if not section_is_auto:
-                    bond2r0[bond_name] = r0
-                    sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
-                else:
-                    bond2r0_auto[(atom_names[0], atom_names[1])] = r0
-                    sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
-                bond2style[bond_name] = 'harmonic'
-                bond2params[bond_name] = (k+' '+r0)
-
-
-            elif ((len(tokens) > 6) and (section_name == '#morse_bond')
-                  and (bond_styles_selected & set(['morse','morse_bond']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                bond_styles.add('morse')
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
-                bond_name = EncodeInteractionName(atom_names, section_is_auto)
-                bond2ver[bond_name] = tokens[0]
-                bond2ref[bond_name] = tokens[1]
-                bond2priority[bond_name] = \
-                    (section_is_auto,
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:4],
-                                              float(bond2ver[bond_name])))
-                r0 = tokens[4]
-                D = tokens[5]
-                alpha = tokens[6]
-                sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n')
-                if not section_is_auto:
-                    bond2r0[bond_name] = r0
-                    sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
-                else:
-                    bond2r0_auto[(atom_names[0], atom_names[1])] = r0
-                    sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
-                bond2style[bond_name] = 'morse'
-                bond2params[bond_name] = (D+' '+alpha+' '+r0)
-
-
-
-            elif ((len(tokens) > 7) and (section_name == '#quartic_bond')
-                  and (bond_styles_selected & set(['class2','quartic','quartic_bond']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                bond_styles.add('class2')
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
-                bond_name = EncodeInteractionName(atom_names, section_is_auto)
-                bond2ver[bond_name] = tokens[0]
-                bond2ref[bond_name] = tokens[1]
-                bond2priority[bond_name] = \
-                    (section_is_auto,
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:4],
-                                              float(bond2ver[bond_name])))
-                r0 = tokens[4]
-                if not section_is_auto:
-                    bond2r0[bond_name] = r0
-                    sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
-                else:
-                    bond2r0_auto[(atom_names[0], atom_names[1])] = r0
-                    sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
-                K2 = tokens[5]
-                K3 = tokens[6]
-                K4 = tokens[7]
-                bond2style[bond_name] = 'class2'
-                bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4)
-
-
-
-
-
-        sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...")
-
-        for iline in range(0, len(lines)):
-            line = lines[iline]
-            sys.stderr.write('line=\"' + line.strip() + '\"\n')
-            tokens = SplitQuotedString(line.strip(),
-                                       quotes='',
-                                       comment_char='>')
-            #sys.stderr.write('tokens = ' + str(tokens) + '\n')
-            if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
-                continue
-            if line.lstrip(' ').find('#') == 0:
-                #sys.stderr.write('allowed_section_names = ' +
-                #                 str(allowed_section_names) + '\n')
-                if (tokens[0] in allowed_section_names):
-                    section_name = tokens[0]
-                    section_is_auto = tokens[-1].endswith('_auto')
-                    tokens_after_section_name = tokens[1:]
-                    sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
-                    continue
-                elif (not tokens[0] in ('#version','#define')):
-                    raise InputError('Error: Line# '+str(iline) +'\n'
-                                     '       Unrecognized section name:\n'
-                                     '       \"' + tokens[0] + '\"\n')
-
-
-
-
-
-
-
-            elif (len(tokens) > 6) and (section_name == '#quadratic_angle'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:5]))
-                angle_name = EncodeInteractionName(atom_names, section_is_auto)
-
-                angle2ver[angle_name] = tokens[0]
-                angle2ref[angle_name] = tokens[1]
-                angle2priority_or[angle_name] = \
-                    DetermineNumericPriority(section_is_auto,
-                                             tokens[2:5],
-                                             float(angle2ver[angle_name]))
-                angle_is_secondary_or[angle_name] = False
-                angle2priority[angle_name] = \
-                    (section_is_auto,
-                     angle_is_secondary_or[angle_name],
-                     angle2priority_or[angle_name])
-                theta0 = tokens[5]
-                k = tokens[6]
-                if not section_is_auto:
-                    angle2theta0_or[angle_name] = theta0
-                    sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n')
-                else:
-                    angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0
-                    sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n')
-                if (angle_styles_selected & set(['harmonic',
-                                                 'quadratic',
-                                                 'quadratic_angle'])):
-                    angle_styles.add('harmonic')
-                    angle2style[angle_name] = 'harmonic'
-                    angle2params[angle_name] = (k+' '+theta0)
-                elif (angle_styles_selected & set(['class2',
-                                                   'quartic',
-                                                   'quartic_angle'])):
-                    # Then this is a special case of the class2 angle where
-                    # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0
-                    angle_styles.add('class2')
-                    angle2style_or[angle_name] = 'class2'
-                    angle2params_or[angle_name] = (theta0+' '+k+' 0 0')
-
-
-
-            elif ((len(tokens) > 8) and (section_name == '#quartic_angle')
-                  and (angle_styles_selected & set(['class2','quartic','quartic_angle']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                angle_styles.add('class2')
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:5]))
-                ang_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                version = tokens[0]
-                reference = tokens[1]
-                angle2ver_or[ang_name_orig] = version
-                angle2ref_or[ang_name_orig] = reference
-                angle2priority_or[ang_name_orig] = \
-                    DetermineNumericPriority(section_is_auto,
-                                             tokens[2:5],
-                                             float(angle2ver_or[ang_name_orig]))
-                angle_is_secondary_or[ang_name_orig] = False
-                #angle2priority[ang_name_orig] = \
-                #    (section_is_auto,
-                #     angle_is_secondary_or[ang_name_orig],
-                #     angle2priority_or[ang_name_orig])
-                theta0 = tokens[5]
-                if not section_is_auto:
-                    angle2theta0_or[ang_name_orig] = theta0
-                    sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n')
-                else:
-                    angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0
-                    sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n')
-                K2 = tokens[6]
-                K3 = tokens[7]
-                K4 = tokens[8]
-                angle2style_or[ang_name_orig] = 'class2'
-                angle2params_or[ang_name_orig] = [theta0, K2, K3, K4]
-                if not ang_name_orig in angle2class2_bb_or:
-                    angle2class2_bb_or[ang_name_orig] = '0.0'          # default value
-                    angle2ver_bb_or[ang_name_orig] = version           # default value
-                    angle2ref_bb_or[ang_name_orig] = reference         # default value
-                if not ang_name_orig in angle2class2_ba_or:
-                    angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value
-                    angle2ver_ba_or[ang_name_orig] = version           # default value
-                    angle2ref_ba_or[ang_name_orig] = reference         # default value
-
-            elif ((len(tokens) > 5) and
-                  (section_name in ('#bond-bond', '#bond-angle')) and
-                  (angle_styles_selected &
-                   set(['class2', 'quartic', 'quartic_angle']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                version = tokens[0]
-                reference = tokens[1]
-                if line.lstrip().find('!') == 0:
-                    continue
-                aorig = [a for a in map(EncodeAName, tokens[2:5])]
-                atom_names = SortByEnds(aorig)
-                ang_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                K = ['', '']
-                K[0] = tokens[5]
-                K[1] = K[0]
-                if len(tokens) > 6:
-                    K[1] = tokens[6]
-                order_reversed = aorig[0] > aorig[-1]
-                if order_reversed:
-                    K.reverse()
-                if (section_name == '#bond-bond'):
-                    angle2class2_bb_or[ang_name_orig] = K[0]
-                    angle2ver_bb_or[ang_name_orig] = version
-                    angle2ref_bb_or[ang_name_orig] = reference
-                elif (section_name == '#bond-angle'):
-                    angle2class2_ba_or[ang_name_orig] = [k for k in K]
-                    angle2ver_ba_or[ang_name_orig] = version
-                    angle2ref_ba_or[ang_name_orig] = reference
-                if not ang_name_orig in angle2params_or:
-                    angle_is_secondary_or[ang_name_orig] = True   #only cross terms have been defined so far
-                    angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0']  # default value
-                    angle2ver_or[ang_name_orig] = version
-                    angle2ref_or[ang_name_orig] = reference
-                    angle2priority_or[ang_name_orig] = 0.0
-
-
-
-
-
-
-
-
-
-        sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...")
-
-        for iline in range(0, len(lines)):
-            line = lines[iline]
-            sys.stderr.write('line=\"' + line.strip() + '\"\n')
-            tokens = SplitQuotedString(line.strip(),
-                                       quotes='',
-                                       comment_char='>')
-            #sys.stderr.write('tokens = ' + str(tokens) + '\n')
-            if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
-                continue
-
-
-            if line.lstrip(' ').find('#') == 0:
-                #sys.stderr.write('allowed_section_names = ' +
-                #                 str(allowed_section_names) + '\n')
-                if (tokens[0] in allowed_section_names):
-                    section_name = tokens[0]
-                    section_is_auto = tokens[-1].endswith('_auto')
-                    tokens_after_section_name = tokens[1:]
-                    sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
-                    continue
-                elif (not tokens[0] in ('#version','#define')):
-                    raise InputError('Error: Line# '+str(iline) +'\n'
-                                     '       Unrecognized section name:\n'
-                                     '       \"' + tokens[0] + '\"\n')
-
-
-
-
-            elif (len(tokens) > 8) and (section_name == '#torsion_1'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:6]))
-                dihedral_name = EncodeInteractionName(atom_names, section_is_auto)
-                dihedral2ver[dihedral_name] = tokens[0]
-                dihedral2ref[dihedral_name] = tokens[1]
-                dihedral2priority_or[dihedral_name] = \
-                    DetermineNumericPriority(section_is_auto,
-                                             tokens[2:6],
-                                             float(dihedral2ver[dihedral_name]))
-                dihedral_is_secondary_or[dihedral_name] = False
-                dihedral2priority[dihedral_name] = \
-                    (section_is_auto,
-                     dihedral_is_secondary_or[dihedral_name],
-                     dihedral2priority_or[dihedral_name])
-                K = tokens[6]
-                n = tokens[7]
-                d = tokens[8]
-
-                w = '0.0'  #ignore: this is only used by the CHARMM force field
-
-                if (dihedral_styles_selected & set(['charmm','torsion_1'])):
-                    dihedral_styles.add('charmm')
-                    dihedral2style[dihedral_name] = 'charmm'
-                    #dihedral2params_or[dihedral_name] = [K,n,d,w]
-                    dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w)
-                elif (dihedral_styles_selected & set(['class2','torsion_3'])):
-                    # Then this is a special case of the class2 angle
-                    # lacking the higher terms in the Fourier series
-                    dihedral_styles.add('class2')
-                    dihedral2style[dihedral_name] = 'class2'
-                    dihedral2params_or[dihedral_name] = [K,d,0,0,0,0]
-
-
-
-
-            elif ((len(tokens) > 7) and (section_name == '#torsion_3')
-                  and (dihedral_styles_selected & set(['class2','torsion_3']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                dihedral_styles.add('class2')
-                atom_names = SortByEnds(map(EncodeAName, tokens[2:6]))
-                dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                version = tokens[0]
-                reference = tokens[1]
-                dihedral2priority_or[dih_name_orig] = \
-                    DetermineNumericPriority(section_is_auto,
-                                             tokens[2:6],
-                                             float(version))
-                dihedral_is_secondary_or[dih_name_orig] = False
-                #dihedral2priority[dih_name_orig] = \
-                #    (section_is_auto,
-                #     dihedral_is_secondary_or[dih_name_orig],
-                #     dihedral2priority_or[dih_name_orig])
-                V1 = tokens[6]
-                phi0_1 = tokens[7]
-                V2 = phi0_2 = V3 = phi0_3 = '0.0'
-                if len(tokens) > 9:
-                    V2 = tokens[8]
-                    phi0_2 = tokens[9]
-                if len(tokens) > 11:
-                    V3 = tokens[10]
-                    phi0_3 = tokens[11]
-                dihedral2style_or[dih_name_orig] = 'class2'
-                dihedral2ver_or[dih_name_orig] = version
-                dihedral2ref_or[dih_name_orig] = reference
-                dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3]
-                # default values for cross terms:
-                if not dih_name_orig in dihedral2class2_mbt_or:
-                    dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0']  # default value
-                    dihedral2ver_mbt_or[dih_name_orig] = version
-                    dihedral2ref_mbt_or[dih_name_orig] = reference
-                if not dih_name_orig in dihedral2class2_ebt_or:
-                    dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value
-                    dihedral2ver_ebt_or[dih_name_orig] = version
-                    dihedral2ref_ebt_or[dih_name_orig] = reference
-                if not dih_name_orig in dihedral2class2_bb13_or:
-                    dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value
-                    dihedral2ver_bb13_or[dih_name_orig] = version
-                    dihedral2ref_bb13_or[dih_name_orig] = reference
-                if not dih_name_orig in dihedral2class2_at_or:
-                    dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value
-                    dihedral2ver_at_or[dih_name_orig] = version
-                    dihedral2ref_at_or[dih_name_orig] = reference
-                if not dih_name_orig in dihedral2class2_aat_or:
-                    dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value
-                    dihedral2ver_aat_or[dih_name_orig] = version
-                    dihedral2ref_aat_or[dih_name_orig] = reference
-
-
-
-
-
-            elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3')
-                  and (dihedral_styles_selected & set(['class2','torsion_3']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                dihedral_styles.add('class2')
-                version = tokens[0]
-                reference = tokens[1]
-                if line.lstrip().find('!') == 0:
-                    continue
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-                atom_names = SortByEnds(aorig)
-
-                Fmbt = [tokens[6], '0.0', '0.0']
-                if len(tokens) > 7:
-                    Fmbt[1] = tokens[7]
-                if len(tokens) > 8:
-                    Fmbt[2] = tokens[8]
-
-                dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                                                         
-                #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', '
-                #                 ' (b1,b2) = '+str(batoms)+'\n')
-                dihedral2style[dih_name_orig] = 'class2'
-                dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt]
-                dihedral2ver_mbt_or[dih_name_orig] = version
-                dihedral2ref_mbt_or[dih_name_orig] = reference
-                if not dih_name_orig in dihedral2params_or:
-                    dihedral_is_secondary_or[dih_name_orig] = True   #only cross terms have been defined so far
-                    dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0']
-                    dihedral2ver_or[dih_name_orig] = version
-                    dihedral2ref_or[dih_name_orig] = reference
-                    dihedral2priority_or[dih_name_orig] = 0.0
-
-
-
-
-            elif ((len(tokens) > 6) and
-                  (section_name in ('#end_bond-torsion_3',
-                                    '#bond-bond_1_3')) and
-                  (dihedral_styles_selected &
-                   set(['class2', 'torsion_3']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                dihedral_styles.add('class2')
-                version = tokens[0]
-                reference = tokens[1]
-                if line.lstrip().find('!') == 0:
-                    continue
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-                atom_names = SortByEnds(aorig)
-
-                dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-
-                dihedral2style[dih_name_orig] = 'class2'
-                if section_name == '#end_bond-torsion_3':
-                    Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]
-                    Febt[0][0] = tokens[6]
-                    if len(tokens) > 7:
-                        Febt[0][1] = tokens[7]
-                    if len(tokens) > 8:
-                        Febt[0][2] = tokens[8]
-                    Febt[1][0] = Febt[0][0]
-                    Febt[1][1] = Febt[0][1]
-                    Febt[1][2] = Febt[0][2]
-                    if len(tokens) > 9:
-                        Febt[1][0] = tokens[9]
-                    if len(tokens) > 10:
-                        Febt[1][1] = tokens[10]
-                    if len(tokens) > 11:
-                        Febt[1][2] = tokens[11]
-                    order_reversed = aorig[0] > aorig[-1]
-                    if order_reversed:
-                            Febt.reverse()
-                    dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][]
-                    dihedral2ver_ebt_or[dih_name_orig] = version
-                    dihedral2ref_ebt_or[dih_name_orig] = reference
-
-                elif section_name == '#bond-bond_1_3':
-                    Kbb13 = tokens[6]
-                    #dihedral2ver_bb13[dih_name_orig] = version
-                    dihedral2class2_bb13_or[dih_name_orig] = Kbb13
-                    dihedral2ver_bb13_or[dih_name_orig] = version
-                    dihedral2ref_bb13_or[dih_name_orig] = reference
-                else:
-                    assert(False)
-                if not dih_name_orig in dihedral2params_or:
-                    dihedral_is_secondary_or[dih_name_orig] = True   #only cross terms have been defined so far
-                    dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0']
-                    dihedral2ver_or[dih_name_orig] = version
-                    dihedral2ref_or[dih_name_orig] = reference
-                    dihedral2priority_or[dih_name_orig] = 0.0
-
-
-
-
-
-
-
-
-
-
-            elif ((len(tokens) > 6) and
-                  (section_name in ('#angle-torsion_3',
-                                    '#angle-angle-torsion_1')) and
-                  (dihedral_styles_selected &
-                   set(['class2', 'torsion_3']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                dihedral_styles.add('class2')
-                version = tokens[0]
-                reference = tokens[1]
-                if line.lstrip().find('!') == 0:
-                    continue
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-                atom_names = SortByEnds(aorig)
-
-                dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-
-                dihedral2style[dih_name_orig] = 'class2'
-
-                if section_name == '#angle-torsion_3':
-                    Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]
-                    Fat[0][0] = tokens[6]
-                    if len(tokens) > 7:
-                        Fat[0][1] = tokens[7]
-                    if len(tokens) > 8:
-                        Fat[0][2] = tokens[8]
-                    Fat[1][0] = Fat[0][0]
-                    Fat[1][1] = Fat[0][1]
-                    Fat[1][2] = Fat[0][2]
-                    if len(tokens) > 9:
-                        Fat[1][0] = tokens[9]
-                    if len(tokens) > 10:
-                        Fat[1][1] = tokens[10]
-                    if len(tokens) > 11:
-                        Fat[1][2] = tokens[11]
-                    order_reversed = aorig[0] > aorig[-1]
-                    if order_reversed:
-                        Fat.reverse()
-                        Fat[0].reverse()
-                        Fat[1].reverse()
-                    dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat
-                    dihedral2ver_at_or[dih_name_orig] = version
-                    dihedral2ref_at_or[dih_name_orig] = reference
-                elif section_name == '#angle-angle-torsion_1':
-                    Kaat = tokens[6]
-                    dihedral2class2_aat_or[dih_name_orig] = Kaat
-                    dihedral2ver_aat_or[dih_name_orig] = version
-                    dihedral2ref_aat_or[dih_name_orig] = reference
-                else:
-                    assert(False)
-
-                if not dih_name_orig in dihedral2params_or:
-                    dihedral_is_secondary_or[dih_name_orig] = True   #only cross terms have been defined so far
-                    dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value
-                    dihedral2ver_or[dih_name_orig] = version
-                    dihedral2ref_or[dih_name_orig] = reference
-                    dihedral2priority_or[dih_name_orig] = 0.0
-
-
-
-
-
-
-
-
-
-
-            elif ((len(tokens) > 8) and (section_name == '#out_of_plane')
-                   and (improper_styles_selected & set(['cvff','out_of_plane']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                improper_styles.add('cvff')
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-                atom_names,_ignore  = OOPImproperNameSort(tokens[2:6])
-                improper_name = EncodeInteractionName(atom_names, section_is_auto)
-                imsym = improper_symmetry_subgraph[improper_name] = 'cenJflipIL'
-                subgraph2impname['cenJflipIL'].add(improper_name) CONTINUEHERE
-                improper2ver[imsym][improper_name] = tokens[0]
-                improper2ref[imsym][improper_name] = tokens[1]
-                improper2priority_or[imsym][improper_name] = \
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:6],
-                                              float(improper2ver[imsym][improper_name]))
-                improper_is_secondary_or[imsym][imp_name_orig] = False
-                improper2priority[imsym][improper_name] = \
-                    (section_is_auto,
-                     improper_is_secondary_or[imsym][imp_name_orig],
-                     improper2priority_or[imsym][improper_name])
-                K = tokens[6]
-                n = tokens[7]
-                chi0 = tokens[8]
-                improper2style[imsym][improper_name] = 'cvff'
-                improper2params[imsym][improper_name] = (Kchi+' '+n+' '+chi0)
-                #if improper_style_name == 'cvff':
-                #    improper2params[improper_name] = (Kchi+' '+n+' '+chi0)
-                #    improper_symmetry_subgraph[improper_name] = 'cenJswapIL'
-
-
-            elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane')
-                  and (improper_styles_selected and set(['class2','wilson_out_of_plane']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                improper_styles.add('class2')
-                sys.stderr.write('tokens = ' + str(tokens) + '\n')
-
-                version = tokens[0]
-                reference = tokens[1]
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-
-                # To avoid redundancy, it is necessary to order the atoms
-                # in the interaction so that two equivalent ways of ordering
-                # the atoms in an improper interaction do not get misinterpreted
-                # as two different types of improper interactions.  So we sort
-                # the 3 "leaf" atoms surrounding the central "hub" by name.
-
-                atom_names, permutation = Class2ImproperNameSort(tokens[2:6])
-
-                # This will effect the formula for the energy.
-                # (specifically the "chi0" parameter)
-                # When we lookup the various cross-term interactions for that
-                # same improper interaction, we will be sure to sort them
-                # in the same way to make sure those interactions are
-                # associated with the same improper interaction.
-
-                imp_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                #improper_symmetry_subgraph_or[improper_name] = 'dihedrals_nosym'  (<--no)
-                imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL'
-                improper2ver_or[imsym][imp_name_orig] = version
-                improper2ref_or[imsym][imp_name_orig] = reference
-                improper2priority_or[imsym][imp_name_orig] = \
-                     DetermineNumericPriority(section_is_auto,
-                                              tokens[2:6],
-                                              float(improper2ver_or[imp_name_orig]))
-                improper_is_secondary_or[imsym][imp_name_orig] = False
-                #improper2priority[imp_name_orig] = \
-                #    (section_is_auto,
-                #     improper_is_secondary_or[imp_name_orig],
-                #     improper2priority_or[imp_name_orig])
-                K = tokens[6]
-                chi0 = tokens[7]
-
-                if Parity(permutation) != 0:
-                    # Each time the order of a pair of atoms is swapped in
-                    # the interaction, all 3 of the "X" (chi) angles change sign
-                    # The formula for the ordinary term in the improper
-                    # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2
-                    # This formula is invariant if we change the sign of all
-                    # Xijkl, Xkjli, Xljik, chi0
-                    # Hence, we can account for a change in atom order by
-                    # changing the sign of the "chi0" parameter.
-                    # We calculate the "Parity" of the permutation (ie whether
-                    # the permutation has an even or odd number of swaps)
-                    # and multiply chi0 by -1 for each swap.
-                    # It's not clear if this is necessary since in practice
-                    # the "chi0" parameter is usually zero.
-
-                    chi0 = str(-1.0*float(chi0))  # same as ('-' + chi0)
-
-                improper2style_or[imsym][imp_name_orig] = 'class2'
-                improper2params_or[imsym][imp_name_orig] = [K, chi0]
-                #improper2params[imp_name_orig] = K + ' ' + chi0
-                # default values for cross terms:
-                if not imp_name_orig in improper2class2_aa_or:
-                    improper2class2_aa_or[imsym][imp_name_orig] = '0.0' #(default)
-                    improper2ver_aa_or[imsym][imp_name_orig] = version
-                    improper2ref_aa_or[imsym][imp_name_orig] = reference
-                    # Initially, set all of the angle-angle cross terms to zero
-                    # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3]
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0'
-                    # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1])
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0'
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0'
-
-            elif ((len(tokens) > 6) and (section_name == '#angle-angle')
-                  and (improper_styles_selected and set(['class2','wilson_out_of_plane']))):
-                if line.lstrip().find('!') == 0:
-                    continue
-                improper_styles.add('class2')
-                version = tokens[0]
-                reference = tokens[1]
-                aorig = [a for a in map(EncodeAName, tokens[2:6])]
-                atom_names, permutation = Class2ImproperNameSort(tokens[2:6])
-                imp_name_orig = EncodeInteractionName(atom_names, section_is_auto)
-                imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL'
-                improper2ver_aa_or[imsym][imp_name_orig] = version
-                improper2ref_aa_or[imsym][imp_name_orig] = reference
-                K = tokens[6]
-                improper2style_or[imsym][imp_name_orig] = 'class2'
-                if not imp_name_orig in improper2params_or:
-                    improper_is_secondary_or[imsym][imp_name_orig] = True   #only cross terms have been defined so far
-                    improper2params_or[imsym][imp_name_orig] = ['0.0', '0.0']
-                    improper2ver_or[imsym][imp_name_orig] = version
-                    improper2ref_or[imsym][imp_name_orig] = reference
-                    improper2priority_or[imsym][imp_name_orig] = 0.0
-                if not imp_name_orig in improper2cross:
-                    # then initialize all of the cross terms to zero
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0'
-                    # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1])
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0'
-                    improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0'
-                #improper2class2_aa_or[imp_name_orig] = K   (not needed)
-                improper2cross[imp_name_orig][ImCrossTermID(aorig)] = K
-
-            elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                display_OOP_OOP_warning = True
-
-            elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'):
-                if line.lstrip().find('!') == 0:
-                    continue
-                display_torsion_torsion_1_warning = True
-
-            elif section_name == '#templates':
-                #if line.lstrip().find('!') == 0:
-                #    continue
-                lines_templates.append(line)
-
-            elif section_name == '#reference':
-                if line.lstrip().find('!') == 0:
-                    continue
-                if len(tokens_after_section_name) > 0:
-                    ref_number = int(tokens_after_section_name[0])
-                if len(line.strip()) > 0:
-                    lines_references[ref_number].append(line)
-
-
-
-            """
-             --- these next few lines of code appear to be unnecessary.
-             --- I'll probably delete this code in a later version
-            elif (len(tokens) > 3) and (section_name == '#hbond_definition'):
-                hbondID = tokens[1]
-                if tokens[2] == 'distance':
-                    hbond2distance[hbondID] = tokens[3]
-                if tokens[2] == 'angle':
-                    hbond2angle[hbondID] = tokens[3]
-                if tokens[2] == 'donors':
-                    hbond2donors[hbondID] = map(EncodeAName, tokens[2:])
-                if tokens[2] == 'acceptors':
-                    hbond2acceptors[hbondID] = map(EncodeAname(),tokens[2:])
-            """
-
-
-        if display_OOP_OOP_warning:
-            lines_warnings.append('###########################################################\n'
-                             '# WARNING\n'
-                             '#      ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n'
-                             '#      CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n'
-                             '#      \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n'
-                                  '#      (...as of 2017-10-13)  There is no way that moltemplate can produce\n'
-                             '#      LAMMPS compatible parameter files for these interactions.\n'
-                             '###########################################################\n')
-
-        if display_torsion_torsion_1_warning:
-            lines_warnings.append('###########################################################\n'
-                             '# WARNING\n'
-                             '#      ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n'
-                             '#      CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n'
-                             '#      \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n'
-                                  '#      (...as of 2017-10-13)  There is no way that moltemplate can produce\n'
-                             '#      LAMMPS compatible parameter files for these interactions.\n'
-                             '###########################################################\n')
-
-
-        sys.stderr.write(' done.\n'
-                         'building lookup tables...')
-
-
-
-
-
-
-
-        """
-         --- these next few lines of code appear to be unnecessary.
-         --- I'll probably delete them eventually
-        if len(hbond2params) > 0:
-            sys.stdout.write('\n\n  write_once("In Settings") {\n')
-            if hbond_style == 'hbond/dreiding/lj':
-                for hbondID, angle in hbond2angle:
-                    hbond2params[hbondID] =  hbond2distance[hbondID]+' '+hbond2angle[hbondID]  ##<--this is not correct
-            for hbondID, params in hbond2params:
-                for donor in hbond2donors[hbondID]:
-                    for acceptor in hbond2acceptors[hbondID]:
-                        for hydrogen in hbond2hydrogens[hbondID]:
-                            sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n')
-            sys.stdout.write('  }   # (DREIDING style H-bond parameters)\n\n\n')
-        """
-
-
-
-
-
-
-        sys.stderr.write(" done.\n")
-        sys.stderr.write("Trying all combinations of atom types...")
-
-
-
-
-
-
-
-        ##################### POST-PROCESSING ########################
-
-
-
-
-
-        for ang_name_orig in angle2params_or:
-
-            is_auto = (ang_name_orig.find('auto_') == 0)
-
-            atom_names = ExtractANames(ang_name_orig)
-
-            num_angles = 0
-
-            atom_combos = [set([]), set([]), set([])]
-
-            # We must consider every possible combination of atom types
-            # which satisfy BOTH angle_equivalences and bond_equivalences.
-            # ...AND we must consider BOTH regular AND auto equivalences.
-            # For each combination generate a separate @angle interaction.
-            # (I fear this will make the resulting .LT file large.)
-
-            # Use different auto equivalence lookup tables for different
-            # atoms in the interaction. (ie the "center" and "end" atoms)
-            auto_angle2atom = [auto_angleend2atom,
-                               auto_anglecenter2atom,
-                               auto_angleend2atom]
-
-            for i in range(0, 3):
-                angle_atom_name = atom_names[i]
-                sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n')
-                if not is_auto:
-                    assert(angle_atom_name[-1] != '_')
-                    # assume regular equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+
-                                     str(equiv_angle2atom[angle_atom_name])+'\n')
-                    for a in equiv_angle2atom[angle_atom_name]:
-                        atom_combos[i].add(a)
-                else:
-                    #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*'))  (<--some exceptions. don't assert this)
-
-                    # assume "auto" equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n'
-                                     '       '+str(equiv_angle2atom[i][angle_atom_name])+'\n')
-                    for a in auto_angle2atom[i][angle_atom_name]:
-                        atom_combos[i].add(a)
-
-            found_at_least_one = False
-            #for a1 in atom_combos[0]:
-            for a1 in sorted(list(atom_combos[0])):
-                #for a2 in atom_combos[1]:
-                for a2 in sorted(list(atom_combos[1])):
-                    #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n')
-                    bond_data1 = LookupBondLength(a1, a2,
-                                                  atom2equiv_bond,
-                                                  bond2r0,
-                                                  atom2auto_bond,
-                                                  bond2r0_auto)
-                    if bond_data1 == None: # Save time by continuing only if a
-                        continue           # bond was defined between a1 and a2
-
-                    #for a3 in atom_combos[2]:
-                    for a3 in sorted(list(atom_combos[2])):
-                        bond_data2 = LookupBondLength(a2, a3,
-                                                      atom2equiv_bond,
-                                                      bond2r0,
-                                                      atom2auto_bond,
-                                                      bond2r0_auto)
-                        if bond_data2 == None:
-                            continue
-
-                        #bond lengths:
-                        r0s = [0.0, 0.0]
-                        #equivalent atom names used to lookup the bonds:
-                        batoms = [['', ''], ['', '']]
-                        #were "auto" equivalences needed to lookup the bond length?
-                        b_is_auto = [False, False]
-                        r0s[0], batoms[0], b_is_auto[0] = bond_data1
-                        r0s[1], batoms[1], b_is_auto[1] = bond_data2
-                        order_reversed = aorig[0] > aorig[-1]
-                        if order_reversed:
-                            batoms.reverse()
-                            batoms[0].reverse()
-                            batoms[1].reverse()
-                            b_is_auto.reverse()
-                        ang_name_full = (ang_name_orig + ',' + 
-                                         EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' +
-                                         EncodeInteractionName(batoms[1], b_is_auto[1]))
-
-
-                        #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', '
-                        #                 ' (b11,b12,b21,b22) = '+str(batoms)+'\n')
-                        angle2ref_or[ang_name_full] = reference
-                        angle2style_or[ang_name_full] = 'class2'
-                        theta0_K_params = angle2params_or[ang_name_orig]
-                        angle2params[ang_name_full] = ' '.join(theta0_K_params)
-                        if ang_name_orig in angle2class2_bb_or:
-                            Kbb = angle2class2_bb_or[ang_name_orig]
-                            assert(ang_name_orig in angle2ver_bb_or)
-                            assert(ang_name_orig in angle2ref_bb_or)
-                        else:    #(use default values)
-                            Kbb = '0.0'
-                            angle2class2_bb_or[ang_name_orig] = Kbb
-                            angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig]
-                            angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig]
-                        angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1])
-                        angle2priority_bb = \
-                            DetermineNumericPriority(is_auto,
-                                                     batoms[0] + batoms[1],
-                                                     float(angle2ver_bb_or[ang_name_orig]))
-                        angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig]
-                        angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig]
-
-                        if ang_name_orig in angle2class2_ba_or:
-                            Kba = angle2class2_ba_or[ang_name_orig]
-                            assert(ang_name_orig in angle2ver_ba_or)
-                            assert(ang_name_orig in angle2ref_ba_or)
-                        else:    #(use default values)
-                            Kba = ['0.0', '0.0']
-                            angle2class2_ba_or[ang_name_orig] = Kba
-                            angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig]
-                            angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig]
-                        angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1])
-                        angle2sym_ba = (Kba[0] == Kba[1])
-                        angle2priority_ba = \
-                            DetermineNumericPriority(is_auto,
-                                                     batoms[0] + batoms[1],
-                                                     angle2ver_ba_or[ang_name_orig])
-                        angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig]
-                        angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig]
-
-                        version = max((angle2ver_or[ang_name_orig],
-                                       angle2ver_bb_or[ang_name_orig],
-                                       angle2ver_ba_or[ang_name_orig]))
-                        angle2ver[ang_name_full] = version
-                        angle2ref[ang_name_full] = angle2ref_or[ang_name_orig]
-                        angle2style[ang_name_full] = 'class2'
-                        angle2priority[ang_name_full] = \
-                            (is_auto,
-                             angle_is_secondary_or[ang_name_orig],
-                             angle2priority_or[ang_name_orig],
-                             angle2priority_bb,
-                             angle2priority_ba)
-
-                        if num_angles < len(angle2params):
-                            sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n')
-                            sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n')
-                            sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n')
-                            #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n')
-                            num_angles = len(angle2params)
-
-                        if ((not angle2sym_ba)
-                            and
-                            (atom_names[0] == atom_names[2])):
-                            raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n'
-                                             '       This interaction has symmetric atom names:\n'
-                                             ', '.join(atom_names)+'\n'
-                                             '       and yet it lacks symmetry in the corresponding force field parameters.\n'
-                                             '       (If this is not a mistake in the .frc file, then explain\n'
-                                             '        why to andrew so he can fix this.)\n')
-
-
-                        found_at_least_one = True
-
-
-            if not found_at_least_one:
-                lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' +
-                                      ' '.join(atom_names)+'\n')
-                # Then we were unable to define cross terms for this interaction
-                # because at least one of the bond lengths could not be determined.
-                # This usually occurs because most of the .FRC files which are
-                # in circulation are incomplete.  We have to handle this gracefully.
-                ang_name_full = (ang_name_orig + ',X,X,X,X,X,X')
-                version = angle2ver_or[ang_name_orig]
-                reference = angle2ref_or[ang_name_orig]
-                angle2ref[ang_name_full] = reference
-                angle2ver[ang_name_full] = version
-                angle2style[ang_name_full] = 'class2'
-                angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig])
-                # substitute zeros for all the cross term interactions
-                angle2priority[ang_name_full] = angle2priority_or[ang_name_orig]
-                angle2class2_bb[ang_name_full] = '0.0 1.0 1.0'
-                angle2ref_bb[ang_name_full] = reference
-                angle2ver_bb[ang_name_full] = version
-                angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0'
-                angle2ref_ba[ang_name_full] = reference
-                angle2ver_ba[ang_name_full] = version
-            #sys.stderr.write('bond_names = ' + str(bond_names) + '\n')
-
-
-
-
-
-        ############ POST-PROCESSING DIHEDRALS ###########
-
-
-
-        for dih_name_orig in dihedral2params_or:
-            #assert(dih_name_orig in dihedral2class2_mbt_or)
-            #assert(dih_name_orig in dihedral2class2_ebt_or)
-            #assert(dih_name_orig in dihedral2class2_bb13_or)
-            #assert(dih_name_orig in dihedral2class2_at_or)
-            #assert(dih_name_orig in dihedral2class2_aat_or)
-
-            is_auto = (dih_name_orig.find('auto_') == 0)
-
-            atom_names = ExtractANames(dih_name_orig) 
-
-            num_dihedrals = 0
-
-            atom_combos = [set([]), set([]), set([]), set([])]
-
-            # We must consider every possible combination of atom types
-            # which satisfy all three:
-            #   dihedral_equivalences
-            #   bond_equivalences
-            #   angle_equivalences
-            # ...AND we must consider BOTH regular AND auto equivalences.
-            # For each combination generate a separate @dihedral interaction.
-            # (I fear this will make the resulting .LT file large.)
-
-            # Use different auto equivalence lookup tables for different
-            # atoms in the interaction. (ie the "center" and "end" atoms)
-            auto_dihedral2atom = [auto_dihedralend2atom,
-                                  auto_dihedralcenter2atom,
-                                  auto_dihedralcenter2atom,
-                                  auto_dihedralend2atom]
-
-            for i in range(0, 4):
-                dihedral_atom_name = atom_names[i]
-                sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n')
-                if not is_auto:
-                    assert(dihedral_atom_name[-1] != '_')
-                    # assume regular equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+
-                                     str(equiv_dihedral2atom[dihedral_atom_name])+'\n')
-                    for a in equiv_dihedral2atom[dihedral_atom_name]:
-                        atom_combos[i].add(a)
-                else:
-                    assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*'))
-                    # assume "auto" equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n'
-                                     '       '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n')
-                    for a in auto_dihedral2atom[i][dihedral_atom_name]:
-                        atom_combos[i].add(a)
-
-            found_at_least_one = False
-
-            #for a1 in atom_combos[0]:
-            for a1 in sorted(list(atom_combos[0])):
-
-                #for a2 in atom_combos[1]:
-                for a2 in sorted(list(atom_combos[1])):
-
-                    #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n')
-                    bond_data12 = LookupBondLength(a1, a2,
-                                                   atom2equiv_bond,
-                                                   bond2r0,
-                                                   atom2auto_bond,
-                                                   bond2r0_auto)
-                    if bond_data12 == None:
-                        # Save time by only continuing if a bond was
-                        # found between a1 and a2
-                        continue
-                    #for a3 in atom_combos[2]:
-                    for a3 in sorted(list(atom_combos[2])):
-                        bond_data23 = LookupBondLength(a2, a3,
-                                                       atom2equiv_bond,
-                                                       bond2r0,
-                                                       atom2auto_bond,
-                                                       bond2r0_auto)
-                        if bond_data23 == None:
-                            # Save time by only continuing if a bond was
-                            # found between a2 and a3
-                            continue
-
-                        angle_data123 = LookupBondAngle(a1, a2, a3,
-                                                        atom2equiv_angle,
-                                                        angle2theta0_or,
-                                                        [atom2auto_angleend,
-                                                         atom2auto_anglecenter,
-                                                         atom2auto_anglecenter],
-                                                        angle2theta0_auto_or)
-                        if angle_data123 == None:
-                            # Save time by only continuing if an angle was
-                            # found between a1, a2, a3
-                            continue
-
-
-                        #for a4 in atom_combos[3]:
-                        for a4 in sorted(list(atom_combos[3])):
-                            bond_data34 = LookupBondLength(a3, a4,
-                                                           atom2equiv_bond,
-                                                           bond2r0,
-                                                           atom2auto_bond,
-                                                           bond2r0_auto)
-                            if bond_data34 == None:
-                                # Save time by only continuing if a bond was
-                                # found between a3 and a4
-                                continue
-
-                            #rest bond lengths:
-                            r0s = [0.0, 0.0, 0,0]
-                            #equivalent atom names used to lookup the bonds:
-                            batoms = [['', ''], ['', ''], ['','']]
-                            #are these bond interactions "auto" interactions?
-                            #were "auto" equivalences needed to lookup the bond length?
-                            b_is_auto = [False, False, False]
-                            r0s[0], batoms[0], b_is_auto[0] = bond_data12
-                            r0s[1], batoms[1], b_is_auto[1] = bond_data23
-                            r0s[2], batoms[2], b_is_auto[2] = bond_data34
-
-                            angle_data234 = LookupBondAngle(a2, a3, a4,
-                                                            atom2equiv_angle,
-                                                            angle2theta0_or,
-                                                            [atom2auto_angleend,
-                                                             atom2auto_anglecenter,
-                                                             atom2auto_anglecenter],
-                                                            angle2theta0_auto_or)
-                            if angle_data234 == None:
-                                # Save time by only continuing if an angle was
-                                # found between a2, a3, a4
-                                continue
-
-                            #rest angles:
-                            theta0s = [0.0, 0.0]
-                            #equivalent atom names used to lookup angles:
-                            aatoms = [['', '',''], ['', '','']]
-                            #were "auto" equivalences needed to lookup the bond-angle?
-                            a_is_auto = [False, False]
-                            theta0s[0], aatoms[0], a_is_auto[0] = angle_data123
-                            theta0s[1], aatoms[1], a_is_auto[1] = angle_data234
-                            order_reversed = aorig[0] > aorig[-1]
-                            if order_reversed:
-                                batoms.reverse()
-                                batoms[0].reverse()
-                                batoms[1].reverse()
-                                batoms[2].reverse()
-                                b_is_auto.reverse()
-                                theta0s.reverse()
-                                aatoms.reverse()
-                                aatoms[0].reverse()
-                                aatoms[1].reverse()
-                                a_is_auto.reverse()
-
-                            #if is_auto:
-                            dih_name_full = (dih_name_orig + ',' + 
-                                             EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' +
-                                             EncodeInteractionName(batoms[1], b_is_auto[1]) + ',' +
-                                             EncodeInteractionName(batoms[2], b_is_auto[2]) + ',' +
-                                             EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' +
-                                             EncodeInteractionName(aatoms[1], a_is_auto[1]))
-                            #else:
-                            #    assert(batoms[0][1] == batoms[1][0])
-                            #    assert(batoms[1][1] == batoms[2][0])
-                            #    assert(aatoms[0][1] == aatoms[1][0])
-                            #    assert(aatoms[0][2] == aatoms[1][1])
-                            #    dih_name_full = dih_name_orig + ',' + \
-                            #        EncodeInteractionName([batoms[0][0], batoms[0][1]
-                            #                               batoms[2][0], batoms[2][1],
-                            #                               aatoms[0][0], aatoms[0][1],
-                            #                               aatoms[0][2], aatoms[1][0]],
-                            #                               False)
-
-                            ########### Fourier terms ###########
-                            #if dih_name_orig in dihedral2param_or:
-                            V_phi0_params = dihedral2params_or[dih_name_orig]
-                            dihedral2params[dih_name_full] = ' '.join(V_phi0_params)
-                            #else:
-                            #    dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0'
-
-                            ########### "mbt", "ebt", and "aat" terms ###########
-                            # "mbt" terms:
-                            if dih_name_orig in dihedral2class2_mbt_or:
-                                Fmbt = dihedral2class2_mbt_or[dih_name_orig]
-                            else:
-                                Fmbt = ['0.0', '0.0', '0.0']
-                                dihedral2class2_mbt_or[dih_name_orig] = Fmbt
-                                dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
-                                dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
-                            dihedral2class2_mbt[dih_name_full] = \
-                               (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1])
-                            dihedral2priority_mbt = \
-                                DetermineNumericPriority(is_auto,
-                                                         batoms[1],
-                                                         float(dihedral2ver_mbt_or[dih_name_orig]))
-                            dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig]
-                            dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig]
-
-                            # "ebt" terms:
-                            if dih_name_orig in dihedral2class2_ebt_or:
-                                Febt = dihedral2class2_ebt_or[dih_name_orig]
-                                dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and
-                                                    (Febt[0][1] == Febt[1][1]) and
-                                                    (Febt[0][2] == Febt[1][2]))
-                                                    #and (r0s[0] == r0s[2]))
-                            else:
-                                Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']]
-                                dihedral2class2_ebt_or[dih_name_orig] = Febt
-                                dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
-                                dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
-                                dihedral2sym_ebt = True
-                            dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' +
-                                                                 Febt[0][1] + ' ' +
-                                                                 Febt[0][2] + ' ' +
-                                                                 Febt[1][0] + ' ' +
-                                                                 Febt[1][1] + ' ' +
-                                                                 Febt[1][2] + ' ' +
-                                                                 r0s[0]+' '+r0s[2])
-
-                            dihedral2priority_ebt = \
-                                DetermineNumericPriority(is_auto,
-                                                         batoms[0] + batoms[2],
-                                                         float(dihedral2ver_ebt_or[dih_name_orig]))
-                            dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig]
-                            dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig]
-
-                            #(Note:  large atom_priority number <==> low priority
-                            # Only one of the atom priority numbers should be > 0)
-
-                            # "bb13" terms:
-                            if dih_name_orig in dihedral2class2_bb13_or:
-                                Kbb13 = dihedral2class2_bb13_or[dih_name_orig]
-                                #dihedral2sym_bb13 = (r0s[0] == r0s[2])
-                                dihedral2sym_bb13 = True
-                            else:
-                                Kbb13 = '0.0'
-                                dihedral2class2_bb13_or[dih_name_orig] = Kbb13
-                                dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
-                                dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
-                                dihedral2sym_bb13 = True
-
-                            dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2])
-                            dihedral2priority_bb13 = \
-                                DetermineNumericPriority(is_auto,
-                                                         batoms[0] + batoms[2],
-                                                         float(dihedral2ver_bb13_or[dih_name_orig]))
-                            dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig]
-                            dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig]
-
-
-                            ########### "at" and "aat" terms ###########
-                            # "at" terms:
-                            if dih_name_orig in dihedral2class2_at_or:
-                                Fat = dihedral2class2_at_or[dih_name_orig]
-                                dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and
-                                                   (Fat[0][1] == Fat[1][1]) and
-                                                   (Fat[0][2] == Fat[1][2]))
-                                                   #and (theta0[0] == theta0[1]))
-                            else:
-                                Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']]
-                                dihedral2class2_at_or[dih_name_orig] = Fat
-                                dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
-                                dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
-                                dihedral2sym_at = True
-                            dihedral2class2_at[dih_name_full] = \
-                                (Fat[0][0] + ' ' +
-                                 Fat[0][1] + ' ' +
-                                 Fat[0][2] + ' ' +
-                                 Fat[1][0] + ' ' +
-                                 Fat[1][1] + ' ' +
-                                 Fat[1][2] + ' ' +
-                                 theta0s[0] + ' ' +
-                                 theta0s[1])                            
-                            dihedral2priority_at = \
-                                DetermineNumericPriority(is_auto,
-                                                         aatoms[0] + aatoms[1],
-                                                         float(dihedral2ver_at_or[dih_name_orig]))
-                            dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig]
-                            dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig]
-
-
-                            # "aat" terms:
-                            if dih_name_orig in dihedral2class2_aat_or:
-                                Kaat = dihedral2class2_aat_or[dih_name_orig]
-                                #dihedral2sym_aat = (theta0[0] == theta0[1])
-                                dihedral2sym_aat = True
-                            else:
-                                Kaat = '0.0'
-                                dihedral2class2_aat_or[dih_name_orig] = Kaat
-                                dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
-                                dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
-                                dihedral2sym_aat = True
-                            dihedral2class2_aat[dih_name_full] = \
-                                        (Kaat+' '+theta0s[0]+' '+theta0s[1])
-                            dihedral2priority_aat = \
-                                DetermineNumericPriority(is_auto,
-                                                         aatoms[0] + aatoms[1],
-                                                         float(dihedral2ver_aat_or[dih_name_orig]))
-                            dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig]
-                            dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig]
-
-                            if len(dihedral2params) > num_dihedrals:
-                                sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n'
-                                                 '(r12,r23,r34) = ('
-                                                 +r0s[0]+','+r0s[1]+','+r0s[2]+') \n'
-                                                 '(theta123,theta234) = ('
-                                                 +theta0s[0]+','+theta0s[1]+') \n')
-                                sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = '
-                                                 +str(len(dihedral2params))+'\n')
-                            version = max((dihedral2ver_or[dih_name_orig],
-                                           dihedral2ver_mbt_or[dih_name_orig],
-                                           dihedral2ver_ebt_or[dih_name_orig],
-                                           dihedral2ver_bb13_or[dih_name_orig],
-                                           dihedral2ver_at_or[dih_name_orig],
-                                           dihedral2ver_aat_or[dih_name_orig]))
-
-                            dihedral2style[dih_name_full] = 'class2'
-                            dihedral2ver[dih_name_full] = version
-                            dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig]
-                            dihedral2priority[dih_name_full] = \
-                                (is_auto,
-                                 dihedral_is_secondary_or[dih_name_orig],
-                                 dihedral2priority_or[dih_name_orig],
-                                 dihedral2priority_mbt,
-                                 dihedral2priority_ebt,
-                                 dihedral2priority_bb13,
-                                 dihedral2priority_at,
-                                 dihedral2priority_aat)
-
-                            num_dihedrals = len(dihedral2params)
-
-                            if ((not (dihedral2sym_ebt and
-                                      #dihedral2sym_mbt and
-                                      # (note: symmetry doesn't make sense for mbt)
-                                      dihedral2sym_at and
-                                      dihedral2sym_aat and
-                                      dihedral2sym_bb13))
-                                and
-                                ((atom_names[0] == atom_names[3]) and
-                                 (atom_names[1] == atom_names[2]))):
-                                raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n'
-                                                 '       This interaction has symmetric atom names:\n'+
-                                                 ', '.join(atom_names)+'\n'+
-                                                 '       and yet it lacks symmetry in the corresponding force field parameters.\n'+
-                                                 '       (If this is not a mistake in the .frc file, then explain\n'+
-                                                 '        why to andrew so he can fix this.)\n')
-
-                            found_at_least_one = True
-
-
-            #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n')
-            if not found_at_least_one:
-                lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' +
-                                      #'#          the dihedral interaction between: ' +
-                                      ' '.join(atom_names)+'\n')
-                # Then we were unable to define cross terms for this interaction because
-                # at least one of the bond lengths or bond angles could not be determined.
-                # This usually occurs because most of the .FRC files which are
-                # in circulation are incomplete.  We have to handle this gracefully.
-                dih_name_full = (dih_name_orig + ',X,X,X,X,X,X,X,X,X,X,X,X')
-                reference = dihedral2ref_or[dih_name_orig]
-                version = dihedral2ver_or[dih_name_orig]
-                dihedral2ref[dih_name_full] = reference
-                dihedral2ver[dih_name_full] = version
-                dihedral2style[dih_name_full] = 'class2'
-                dihedral2priority[dih_name_full] = dihedral2priority_or[dih_name_orig]
-                dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig])
-                # substitute zeros for all the cross term interactions
-
-                dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0'
-                dihedral2ref_mbt[dih_name_full] = reference
-                dihedral2ver_mbt[dih_name_full] = version
-
-                dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0'
-                dihedral2ref_ebt[dih_name_full] = reference
-                dihedral2ver_ebt[dih_name_full] = version
-
-                dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0'
-                dihedral2ref_bb13[dih_name_full] = reference
-                dihedral2ver_bb13[dih_name_full] = version
-
-                dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0'
-                dihedral2ref_at[dih_name_full] = reference
-                dihedral2ver_at[dih_name_full] = version
-
-                dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0'
-                dihedral2ref_aat[dih_name_full] = reference
-                dihedral2ver_aat[dih_name_full] = version
-
-
-
-
-
-
-
-
-        ############ POST-PROCESSING IMPROPERS ###########
-
-
-
-
-        imsym = 'cenJsortIKL'
-        for imp_name_orig in improper2cross[imsym]:
-
-            if improper2style_or[imsym][imp_name_orig] != 'class2':
-                continue
-
-            assert(imp_name_orig in improper2params_or[imsym])
-            assert(imp_name_orig in improper2class2_aa_or[imsym])
-
-            is_auto = (imp_name_orig.find('auto') == 0)
-
-            atom_names = ExtractANames(imp_name_orig) 
-
-            num_impropers = 0
-
-            atom_combos = [set([]), set([]), set([]), set([])]
-
-            # We must consider every possible combination of atom types
-            # which satisfy both:
-            #   improper_equivalences
-            #   angle_equivalences
-            # ...AND we must consider BOTH regular AND auto equivalences.
-            # For each combination generate a separate @improper interaction.
-            # (I fear this will make the resulting .LT file large.)
-
-            # Use different auto equivalence lookup tables for different
-            # atoms in the interaction. (ie the "center" and "end" atoms)
-                           
-            auto_improper2atom = [auto_improperend2atom,
-                                  auto_impropercenter2atom,
-                                  auto_improperend2atom,
-                                  auto_improperend2atom]
-
-            for i in range(0, 4):
-                improper_atom_name = atom_names[i]
-                sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n')
-                if not is_auto:
-                    assert(improper_atom_name[-1] != '_')
-                    # assume regular equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+
-                                     str(equiv_improper2atom[improper_atom_name])+'\n')
-                    for a in equiv_improper2atom[improper_atom_name]:
-                        atom_combos[i].add(a)
-                else:
-                    assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X'))
-                    # assume "auto" equivalences when looking up atom types
-                    sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n'
-                                     '       '+str(auto_improper2atom[i][improper_atom_name])+'\n')
-                    for a in auto_improper2atom[i][improper_atom_name]:
-                        atom_combos[i].add(a)
-
-            is_auto = IsAutoInteraction(imp_name_orig)   # is this an "auto" interaction?
-
-            atom_names = ExtractANames(imp_name_orig)            # names of all 4 atoms
-            lnames = [atom_names[0], atom_names[2], atom_names[3]]  # names of "leaf" atoms
-
-            #M1     = improper2cross[imp_name_orig][ 2 ]
-            #M2     = improper2cross[imp_name_orig][ 0 ]
-            #M3     = improper2cross[imp_name_orig][ 3 ]
-
-            #try:
-            M1 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0],
-                                                              atom_names[1],
-                                                              atom_names[2],
-                                                              atom_names[3]])]
-            #except KeyError:
-            #    M1 = '0.0'
-
-            #try:
-            M2 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[2],
-                                                              atom_names[1],
-                                                              atom_names[0],
-                                                              atom_names[3]])]
-            #except KeyError:
-            #    M2 = '0.0'
-
-            #try:
-            M3 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0],
-                                                              atom_names[1],
-                                                              atom_names[3],
-                                                              atom_names[2]])]
-            #except KeyError:
-            #    M3 = '0.0'
-
-
-
-
-
-
-            # ###### Symmetry: ######
-            # Unfortunately, it's time to wade into the messy issue of symmetry.
-            #    We desire a way to detect whether an improper interaction
-            # between 4 atoms is invariant with respect to atom reordering
-            # of the 3 peripheral "leaf" atoms which surround the central atom.
-            # In principle, any rearrangement of atoms would require a separate
-            # class2 improper interaction.  However, in some cases, when the
-            # parameters for these rearrangements are symmetric, we can detect
-            # that and warn moltemplate that it is not necessary to generate new
-            # improper interactions for every conceivable permutation of these
-            # atoms.  Figuring out when it is safe to do that is a headache.
-            #   (...but it's necessary.  Otherwise each junction in the molecule
-            #   will generate 3*2*1=6 improper interactions which are usually
-            #   redundant.  This will slow down the simulation significantly
-            #   and may make it difficult to compare the resulting LAMMPS 
-            #   input files with those generated by other tools like msi2lmp.)
-            #
-            # To make this easier, I store the parameters in arrays which 
-            # are arranged in a more symmetric way
-            M = [0.0, 0.0, 0.0]
-            theta0 = [0.0, 0.0, 0.0]
-            # noti3[i] = the sorted tuple of integers from the 
-            #            set {0,1,2} which remain after deleting i
-            noti3 = ((1,2), (0,2), (0,1))
-            i_neigh = [ ([0,2,3][ noti3[i][0] ],   # neighbor leaves of ith leaf
-                         [0,2,3][ noti3[i][1] ]) for i in range(0,3)]
-            for i in range(0, 3):
-                # You will notice the pattern "[0,2,3][i]" appears often in the
-                # code below because for class 2 force-fields, the second atom
-                # (with index 1) is the central atom ("hub" atom), and the three
-                # that surround it ("leaf" atoms) have indices 0,2,3.  I want
-                # to skip over the central atoms and loop over the leaf atoms
-                imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ],
-                                          atom_names[ 1 ],
-                                          atom_names[ [0,2,3][i] ],
-                                          atom_names[ i_neigh[i][1] ]])
-                M[i] = float(improper2cross[imp_name_orig][imTermID])
-                ##i_leaf = [0,2,3][i]
-                ##M[i] = float(improper2cross[imp_name_orig][ i_leaf ])
-                #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]],
-                #                           atom_names[ 1 ],
-                #                           atom_names[i_neigh[i][1]]])
-                #angle_name = EncodeInteractionName(angle_name_l, is_auto)
-                #theta0[i] = float(angle2theta0_or[angle_name])
-
-            for i in range(0, 3):
-                if (M[ noti3[i][0] ] == M[ noti3[i][1] ]):
-                    #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])):
-                    # Then it is safe to swap the order of these two atoms in
-                    # the list of atoms when looking up force-field parameters
-                    improper2sym[imp_name_orig].add(i_neigh[i][0])
-                    improper2sym[imp_name_orig].add(i_neigh[i][1])
-                    # Later, I can use these to decide whether or not I need to
-                    # change the default script with symmetry rules. (I'm hoping
-                    # that "cenJsortIKL.py" should work in most cases.)
-                    # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym
-                else:
-                    if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]:
-                        raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n'
-                                         '       This interaction has matching atom aliases:\n'
-                                         '       (@atom:'+str(atom_names[i_neigh[i][0]])+
-                                         ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n'
-                                         '       and yet it lacks symmetry in the corresponding force field parameters.\n'
-                                         '       (If this is not a mistake in the .frc file, then ask andrew to\n'
-                                         '       fix this limitation.)\n')
-
-
-            found_at_least_one = False
-            for a1 in sorted(list(atom_combos[0])):
-                for a2 in sorted(list(atom_combos[1])):
-                    sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n')
-                    for a3 in sorted(list(atom_combos[2])):
-                        #(Note: sorting "atom_combos" makes it faster and easier
-                        # to follow the loop's progress. This nested loop can be very slow.)
-                        theta0s = ['0.0', '0.0', '0.0']
-                        aatoms = [['', '',''], ['', '',''], ['', '', '']]
-                        #were "auto" equivalences needed to lookup the bond-angle?
-                        a_is_auto = [False, False, False]
-                        # Collect information from the different terms in a class2 improper:
-                        # http://lammps.sandia.gov/doc/improper_class2.html
-
-                        # Loop over the neighbors of the central atom in each improper
-                        # interaction and collect all the Mi and Ti parameters. Collect 
-                        # them in the order they appear in the formula for the Eaa
-                        # term as it appears in the documentation for improper_style class2:
-                        # 
-                        #    http://lammps.sandia.gov/doc/improper_class2.html
-                        #
-                        # Eaa = M1 (Tijk - T0)(Tkjl - T2) +   #common leaf node: k (index 2)
-                        #       M2 (Tijk - T0)(Tijl - T1) +   #common leaf node: i (index 0)
-                        #       M3 (Tijl - T1)(Tkjl - T2)     #common leaf node: l (index 3)
-                        # (I'm trying to match the variable names used in this web page
-                        #  I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more
-                        #  symmetric way, or at least in a way that makes more sense to me.)
-
-                        #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]])
-                        #angle_name = EncodeInteractionName(angle_name_l, is_auto)
-                        #theta01 = angle2theta0_or[angle_name]
-                        angle_data = LookupBondAngle(a1, a2, a3,
-                                                     atom2equiv_angle,
-                                                     angle2theta0_or,
-                                                     [atom2auto_improperend,
-                                                      atom2auto_impropercenter,
-                                                      atom2auto_improperend],
-                                                     angle2theta0_auto_or)
-                        if angle_data == None:
-                            # Save time by only continuing if an angle was
-                                # found between a1, a2, a3
-                            continue
-                        theta0s[0], aatoms[0], a_is_auto[0] = angle_data
-
-
-                        for a4 in sorted(list(atom_combos[3])):
-                            theta0s[1] = theta0s[2] = '0.0'
-                            aatoms[1] = aatoms[2] = ['', '','']
-
-                            #angle_name_l = SortByEnds(aatoms[0])
-                            #angle_name = EncodeInteractionName(angle_name_l[0], is_auto)
-
-                            #theta02 = angle2theta0_or[angle_name]
-                            angle_data = LookupBondAngle(a1, a2, a4,
-                                                         atom2equiv_angle,
-                                                         angle2theta0_or,
-                                                         [atom2auto_improperend,
-                                                          atom2auto_impropercenter,
-                                                          atom2auto_improperend],
-                                                         angle2theta0_auto_or)
-                            if angle_data == None:
-                                # Save time by only continuing if an angle was
-                                # found between a1, a2, a4
-                                continue
-                            theta0s[1], aatoms[1], a_is_auto[1] = angle_data
-
-                            #angle_name_l = SortByEnds(aatoms[1])
-                            #angle_name = EncodeInteractionName(angle_name_l, is_auto)
-
-
-                            #theta03 = angle2theta0_or[angle_name]
-                            angle_data = LookupBondAngle(a3, a2, a4,
-                                                         atom2equiv_angle,
-                                                         angle2theta0_or,
-                                                         [atom2auto_improperend,
-                                                          atom2auto_impropercenter,
-                                                          atom2auto_improperend],
-                                                         angle2theta0_auto_or)
-                            if angle_data == None:
-                                # Save time by only continuing if an angle was
-                                # found between a3, a2, a4
-                                continue
-                            theta0s[2], aatoms[2], a_is_auto[2] = angle_data
-
-
-                            # The following asserts checks that the two theta0s
-                            # are defined whenever the corresponding M is defined.
-                            # (Note: The order is LAMMPS-implementation specific.
-                            #  See http://lammps.sandia.gov/doc/improper_class2.html)
-                            assert((float(theta0s[0]) != 0) or (float(M1) == 0))
-                            assert((float(theta0s[2]) != 0) or (float(M1) == 0))
-                            assert((float(theta0s[0]) != 0) or (float(M2) == 0))
-                            assert((float(theta0s[1]) != 0) or (float(M2) == 0))
-                            assert((float(theta0s[1]) != 0) or (float(M3) == 0))
-                            assert((float(theta0s[2]) != 0) or (float(M3) == 0))
-
-                            #angle_name_l = SortByEnds(aatoms[2])
-                            #angle_name = EncodeInteractionName(angle_name_l, is_auto)
-
-
-                            imp_name_full = (imp_name_orig + ',' + 
-                                             EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' +
-                                             EncodeInteractionName(aatoms[1], a_is_auto[1]) + ',' +
-                                             EncodeInteractionName(aatoms[2], a_is_auto[2]))
-
-                            #if imp_name_orig in improper2params_or[imsym][imp_name_orig]:
-                            improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imsym][imp_name_orig])
-                            #else:
-                            #    improper2params[imsym][imp_name_full] = '0.0 0.0'
-
-                            #if imp_name_orig in improper2cross:
-                            improper2class2_aa[imsym][imp_name_full] = \
-                                (str(M1)+' '+str(M2)+' '+str(M3)+' '+
-                                 str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2]))
-                            #else:
-                            #    improper2class2_aa[imsym][imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0'
-                            #    improper2ver_aa_or[imsym][imp_name_orig] = improper2ver_or[imsym][imp_name_orig]
-                            #    improper2ref_aa_or[imsym][imp_name_orig] = improper2ref_or[imsym][imp_name_orig]
-
-                        improper2priority_aa = \
-                            DetermineNumericPriority(is_auto,
-                                                     aatoms[0] + aatoms[1] + aatoms[2],
-                                                     float(improper2ver_aa_or[imsym][imp_name_orig]))
-                        improper2ver_aa[imsym][imp_name_full] = improper2ver_aa_or[imsym][imp_name_orig]
-                        improper2ref_aa[imsym][imp_name_full] = improper2ref_aa_or[imsym][imp_name_orig]
-
-
-                        version = max((improper2ver_or[imsym][imp_name_orig],
-                                       improper2ver_aa_or[imsym][imp_name_orig]))
-                        improper2style[imsym][imp_name_full] = 'class2'
-                        improper2ref[imsym][imp_name_full] = improper2ref_or[imsym][imp_name_orig]
-                        improper2ver[imsym][imp_name_full] = version
-                        improper2priority[imsym][imp_name_full] = \
-                            (is_auto,
-                             improper_is_secondary_or[imsym][imp_name_orig],
-                             improper2priority_or[imsym][imp_name_orig],
-                             improper2priority_aa)
-
-                        if len(improper2params) > num_impropers:
-                            sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n'
-                                             'theta0 = ('
-                                             +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n')
-                            sys.stderr.write('DEBUG: num_impropers = len(improper2params) = '
-                                             +str(len(improper2params))+'\n')
-                            num_impropers = len(improper2params)
-
-
-                        found_at_least_one = True
-
-
-            if not found_at_least_one:
-                lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' +
-                                      #'#          the improper interaction between: ' +
-                                      ' '.join(atom_names)+'\n')
-                # Then we were unable to define cross terms for this interaction because
-                # at least one of the equilibrium rest angles could not be determined.
-                # This usually occurs because most of the .FRC files which are
-                # in circulation are incomplete.  We have to handle this gracefully.
-                imp_name_full = (imp_name_orig + ',X,X,X,X,X,X,X,X,X')
-                reference = improper2ref_or[imsym][imp_name_orig]
-                version = improper2ver_or[imsym][imp_name_orig]
-                improper2ref[imsym][imp_name_full] = reference
-                improper2ver[imsym][imp_name_full] = version
-                improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imp_name_orig])
-                CONTINUEHERE
-                improper2style[imp_name_full] = 'class2'
-                improper2priority[imp_name_full] = improper2priority_or[imp_name_orig]
-                # substitute zeros for the cross term interactions
-                improper2class2_aa[imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0'
-                improper2ref_aa[imp_name_full] = reference
-                improper2ver_aa[imp_name_full] = version
-
-
-
-
-
-        sys.stderr.write("done\n")
-        sys.stderr.write("Converting to moltemplate format...\n")
-
-
-
-
-
-        ##################### BEGIN WRITING FILE #####################
-
-
-
-
-
-        sys.stdout.write("# This file was generated automatically using:\n")
-        sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n")
-        sys.stdout.write("\n\n")
-        sys.stdout.write(ffname + " {\n\n")
-        
-        sys.stdout.write("\n"
-                         "  #        AtomType    Mass     # \"Description\" (version, reference)\n\n")
-        sys.stdout.write("  write_once(\"Data Masses\") {\n")
-        for atype in atom2mass:
-            sys.stdout.write("    @atom:" + atype + " " + str(atom2mass[atype]))
-            sys.stdout.write("  # ")
-            if atype in atom2element:
-                sys.stdout.write(atom2element[atype] + ", ")
-            #sys.stdout.write(atom2descr[atype])
-            sys.stdout.write("\"" + atom2descr[atype] + "\"")
-            sys.stdout.write(" (")
-            if atype in atom2numbonds:
-                sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ")
-            sys.stdout.write("ver=" + atom2ver[atype] +
-                             ", ref=" + atom2ref[atype])
-            sys.stdout.write(")\n")
-        sys.stdout.write("  } #(end of atom masses)\n\n\n")
-
-
-
-
-
-
-
-
-
-
-
-
-        sys.stdout.write("  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n"
-                         "  #   Each type of atom has a separate ID used for looking up bond parameters\n"
-                         "  #   and a separate ID for looking up 3-body angle interaction parameters\n"
-                         "  #   and a separate ID for looking up 4-body dihedral interaction parameters\n"
-                         "  #   and a separate ID for looking up 4-body improper interaction parameters\n"
-                         #"  #   (This is because there are several different types of sp3 carbon atoms\n"
-                         #"  #   which have the same torsional properties when within an alkane molecule,\n"
-                         #"  #   for example.  If they share the same dihedral-ID, then this frees us\n"
-                         #"  #   from being forced define separate dihedral interaction parameters\n"
-                         #"  #   for all of them.)\n"
-                         "  #   The complete @atom type name includes ALL of these ID numbers.  There's\n"
-                         "  #   no need to force the end-user to type the complete name of each atom.\n"
-                         "  #   The \"replace\" command used below informs moltemplate that the short\n"
-                         "  #   @atom names we have been using abovee are equivalent to the complete\n"
-                         "  #   @atom names used below:\n\n")
-
-        for atype in atom2ffid:
-            #ffid = atype + "_ffid" + atom2ffid[atype]
-            sys.stdout.write("  replace{ @atom:" + atype +
-                             " @atom:" + atom2ffid[atype] + " }\n")
-        
-        sys.stdout.write("\n\n\n\n")
-        
-        
-        sys.stdout.write("  # --------------- Non-Bonded Interactions: ---------------------\n"
-                         "  # Syntax:\n"
-                         "  # pair_coeff    AtomType1    AtomType2   pair_style_name  parameters...\n\n")
-        
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-                        
-        for atype in pair2params:
-            assert(atype in pair2style)
-            if IsAutoInteraction(bond_name):
-                assert(atype in atom2auto_pair)
-                if include_auto_equivalences:
-                    sys.stdout.write('    pair_coeff @atom:*,ap' + atom2auto_pair[atype] +
-                                     ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
-                                     ' @atom:*,ap' + atom2auto_pair[atype] +
-                                     ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*  ' +
-                                     pair2style[atype] + ' ' +
-                                     pair2params[atype] +
-                                     '  # (ver=' + pair2ver[atype] +
-                                     ', ref=' +pair2ref[atype] + ')\n')
-                else:
-                    continue
-            else:
-                assert(atype in atom2equiv_pair)
-                sys.stdout.write('    pair_coeff ' +
-                                 '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + 
-                                 '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i*  ' + 
-                                 pair2style[atype] + '  ' +
-                                 pair2params[atype] +
-                                 '  # (ver=' + pair2ver[atype] +
-                                 ', ref=' +pair2ref[atype] + ')\n')
-        sys.stdout.write("  } #(end of pair_coeffs)\n\n\n\n")
-        
-
-
-
-
-
-
-        ################# Print Charge By Bond Interactions ##################
-        charge_pair_priority_high_to_low = [x[0] for x in
-                                            sorted([x for x in reversed(charge_pair_priority.items())],
-                                                   key=itemgetter(1),
-                                                   reverse=True)]
-
-        if len(charge_pair_priority) > 0:
-            sys.stdout.write("  # ---------- Charge By Bond (a.k.a. \"bond equivalences\") ----------\n")
-            # Print rules for generating (2-body) "bond" interactions:
-            sys.stdout.write('\n\n\n'
-                             '  write_once("Data Charge By Bond") {\n')
-            for bond_name in charge_pair_priority_high_to_low:
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(bond_name)]
-                # Did the user ask us to include "auto" interactions?
-                if IsAutoInteraction(bond_name):
-                    if include_auto_equivalences:
-                        sys.stdout.write('    @atom:*,ap*,aq' + anames[0] +
-                                         ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
-                                         ' @atom:*,ap*,aq' + anames[1] +
-                                         ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
-                                         ' ' + bond2chargepair[bond_name] +
-                                         "  # (ver=" + charge_pair_ver[bond_name] +
-                                         ", ref=" + charge_pair_ref[bond_name] + ")\n")
-                    else:
-                        continue
-                else:
-                    sys.stdout.write('    @atom:*,p*,b' + anames[0] + ',a*,d*,i* ' +
-                                     ' @atom:*,p*,b' + anames[1] + ',a*,d*,i* ' +
-                                     ' ' + bond2chargepair[bond_name] +
-                                     "  # (ver=" + charge_pair_ver[bond_name] +
-                                     ", ref=" + charge_pair_ref[bond_name] + ")\n")
-            sys.stdout.write('  } #(end of Charge by Bond (bond equivalences))\n\n'
-                             '\n\n\n\n')
-
-
-
-
-
-
-
-        ################# Print 2-body Bond Interactions ##################
-
-        bond_names_priority_high_to_low = [x[0] for x in
-                                           sorted([x for x in reversed(bond2priority.items())],
-                                                  key=itemgetter(1),
-                                                  reverse=True)]
-
-        if len(bond2priority) > 0:
-            sys.stdout.write("  # --------------- Bond Interactions: ---------------------\n")
-            sys.stdout.write('\n'
-                             '\n'
-                             '  # -- Rules for generating (2-body) "bond" interactions: --\n'
-                             '  #  BondType  AtomType1  AtomType2\n')
-            sys.stdout.write('\n'
-                             '  write_once("Data Bonds By Type')
-            if bond_symmetry_subgraph != '':
-                sys.stdout.write(' ('+bond_symmetry_subgraph+')')
-            sys.stdout.write('") {\n')
-            for bond_name in bond_names_priority_high_to_low:
-                if not (bond2style[bond_name] in
-                        bond_styles_selected):
-                    continue
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(bond_name)]
-                # Did the user ask us to include "auto" interactions?
-                if IsAutoInteraction(bond_name):
-                    if include_auto_equivalences:
-                        sys.stdout.write('    @bond:' + bond_name + ' ' +
-                                         ' @atom:*,ap*,aq*,ab' + anames[0] +
-                                         ',aae*,aac*,ade*,adc*,aie*,aic*' +
-                                         ' @atom:*,ap*,aq*,ab' + anames[1] +
-                                         ',aae*,aac*,ade*,adc*,aie*,aic*' +
-                                         '\n')
-                    else:
-                        continue
-                else:
-                    sys.stdout.write('    @bond:' + bond_name + ' ' +
-                                     ' @atom:*,b' + anames[0] + ',a*,d*,i* ' +
-                                     ' @atom:*,b' + anames[1] + ',a*,d*,i* ' +
-                                     '\n')
-
-            sys.stdout.write('  }  # end of "Data Bonds By Type" section\n'
-                             '\n')
-
-            # Print the force-field parameters for these bond interactions:
-            sys.stdout.write('\n\n'
-                             '  # ------------ Bond Parameters: ----------\n')
-            sys.stdout.write('  # For an explanation of these parameters, visit:\n')
-            for bond_style in bond_styles:
-                if not (bond_style in bond_styles_selected):
-                    continue
-                sys.stdout.write('    # '+bond_style2docs[bond_style]+'\n')
-            sys.stdout.write('\n'
-                             '  # Syntax:  \n'
-                             '  # bond_coeff BondTypeName  BondStyle  parameters...\n\n')
-            sys.stdout.write('\n'
-                             '  write_once("In Settings") {\n')
-            for bond_name in bond_names_priority_high_to_low:
-                if not (bond2style[bond_name] in
-                        bond_styles_selected):
-                    continue
-                # Did the user ask us to include "auto" interactions?
-                if (IsAutoInteraction(bond_name) and
-                    (not include_auto_equivalences)):
-                    continue
-                sys.stdout.write('    bond_coeff @bond:'+bond_name+'  '+
-                                 bond2style[bond_name] + ' ' +
-                                 bond2params[bond_name] +
-                                 "  # (ver=" + bond2ver[bond_name] +
-                                 ", ref=" +bond2ref[bond_name] + ")\n")
-
-            sys.stdout.write('  }  # end of bond_coeff commands\n'
-                             '\n\n')
-
-
-
-
-
-
-        ################# Print 3-body Angle Interactions ##################
-
-        ang_names_priority_high_to_low = [x[0] for x in
-                                          sorted([x for x in reversed(angle2priority.items())],
-                                                 key=itemgetter(1),
-                                                 reverse=True)]
-
-        ang_name_abbr = {}            #optional abbreviated name for each interaction
-        ang_name_abbr_used = set([])  #make sure we don't reuse these abbreviated names
-
-        if len(angle2priority) > 0:
-            sys.stdout.write("  # --------------- Angle Interactions: ---------------------\n")
-            sys.stdout.write('\n'
-                             '\n'
-                             '  # -- Rules for generating (3-body) "angle" interactions: --\n'
-                             '  #  AngleType AtomType1 AtomType2 AtomType3  [BondType1 BondType2]\n')
-            sys.stdout.write('\n'
-                             '  write_once("Data Angles By Type')
-            if angle_symmetry_subgraph != '':
-                sys.stdout.write(' ('+angle_symmetry_subgraph+')')
-            sys.stdout.write('") {\n')
-            for angle_name in ang_names_priority_high_to_low:
-                if not (angle2style[angle_name] in
-                        angle_styles_selected):
-                    continue
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(angle_name)]
-
-                angle_is_auto = IsAutoInteraction(angle_name)
-                if angle2style[angle_name] == 'class2':
-                    anm = [a for a in map(DecodeAName, anames)]
-                    bnames = [[a for a in map(DecodeAName, anames[3:5])],
-                              [a for a in map(DecodeAName, anames[5:7])]]
-                    bond_is_auto1 = IsAutoInteraction(anames[3])
-                    bond_is_auto2 = IsAutoInteraction(anames[5])
-
-                if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and
-                    (not include_auto_equivalences)):
-                    continue
-
-                # Can we ignore "auto" interactions?
-                # (If so, life is much easier)
-                if not (angle_is_auto or bond_is_auto1 or bond_is_auto2):
-                    if angle2style[angle_name] == 'class2':
-                        assert(bnames[0][1] == bnames[1][0])
-                        # Optional: Shorten the angle name since some of the atom's bond names are redundant:
-                        ang_name_abbr[angle_name] = EncodeInteractionName(map(EncodeAName,
-                                                                              anm[0:3] +
-                                                                              #[anm[3],anm[4],anm[6]],
-                                                                              [bnames[0][0],bnames[0][1],bnames[1][1]]),
-                                                                              angle_is_auto)
-                        sys.stdout.write('    @angle:' + ang_name_abbr[angle_name] + ' ' +
-                                         ' @atom:*,p*,b'+bnames[0][0]+',a'+anames[0]+',d*,i* ' +
-                                         ' @atom:*,p*,b'+bnames[0][1]+',a'+anames[1]+',d*,i* ' +
-                                         ' @atom:*,p*,b'+bnames[1][1]+',a'+anames[2]+',d*,i*'
-                                         '\n')
-                    else:
-                        ang_name_abbr[angle_name] = angle_name
-                        sys.stdout.write('    @angle:' + ang_name_abbr[angle_name] + ' ' +
-                                         ' @atom:*,p*,b*,a'+anames[0]+',d*,i* ' +
-                                         ' @atom:*,p*,b*,a'+anames[1]+',d*,i* ' +
-                                         ' @atom:*,p*,b*,a'+anames[2]+',d*,i*'
-                                         '\n')
-                else:
-                    # Consider "auto" interactions and "auto" atom equivalences
-                    ang_name_abbr[angle_name] = angle_name  #(full name)
-                    sys.stdout.write('    @angle:' + ang_name_abbr[angle_name] + ' ')
-
-                    if angle2style[angle_name] == 'class2':
-
-                        bshared = 'b*'    #(default. overidden below)
-                        abshared = 'ab*'  #(default. overidden below)
-
-                        if angle_is_auto:
-                            a1 = a2 = a3 = 'a*'                #Then, dont use regular equivalences for these atoms.
-                            aa1 = 'aae' + anames[0] + ',aac*'  #Instead use the corresponding "auto" equivalence names
-                            aa2 = 'aae*,aac*' + anames[1]      #for these atoms. (There are different auto equivalence names depending
-                            aa3 = 'aae' + anames[2] + ',aac*'  #on if the atom appears in the center (c) or end(e) of the 3-body angle)
-                        else:
-                            a1 = 'a' + anames[0]               #In this case, use use (regular) equivalence names
-                            a2 = 'a' + anames[1]               #for these atoms
-                            a3 = 'a' + anames[2]
-                            aa1 = aa2 = aa3 = 'aae*,aac*'
-
-                        if not bond_is_auto1:
-                            b11 = 'b' + bnames[0][0]     #(bond atom equivalent name)
-                            b12 = 'b' + bnames[0][1]     #(bond atom equivalent name)
-                            bshared = 'b' + bnames[0][1] #(bond atom equivalent name)
-                            ab11 = ab12 = 'ab*'
-                        else:
-                            b11 = b12 = 'b*'
-                            ab11 = 'ab' + bnames[0][0]     #(auto bond atom name)
-                            ab12 = 'ab' + bnames[0][1]     #(auto bond atom name)
-                            abshared = 'ab' + bnames[0][1] #(auto bond atom name)
-                        # print atom 1 information:
-                        sys.stdout.write(' @atom:*,p*,'+b11+','+a1+',d*,i*,' +
-                                         'ap*,aq*,'+ab11+','+aa1+
-                                         ',ade*,adc*,aie*,aic*')
-                        if not bond_is_auto2:
-                            b21 = 'b' + bnames[1][0]  #(bond atom equivalent name)
-                            b22 = 'b' + bnames[1][1]  #(bond atom equivalent name)
-                            assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0]))
-                            bshared = 'b' + bnames[1][0]
-                            ab21 = ab22 = 'ab*'
-                        else:
-                            b21 = b22 = 'b*'
-                            ab21 = 'ab' + bnames[1][0]  #(auto bond atom name)
-                            ab22 = 'ab' + bnames[1][1]  #(auto bond atom name)
-                            assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0]))
-                            abshared = 'ab' + bnames[1][0]
-                        # print atom 2 information:
-                        sys.stdout.write(' @atom:*,p*,'+bshared+','+a2+',d*,i*,' +
-                                         'ap*,aq*,'+abshared+','+aa2+
-                                         ',ade*,adc*,aie*,aic*')
-                        # print atom 3 information:
-                        sys.stdout.write(' @atom:*,p*,'+b22+','+a3+',d*,i*,' +
-                                         'ap*,aq*,'+ab22+','+aa3+
-                                         ',ade*,adc*,aie*,aic*')
-                        sys.stdout.write('\n')
-                    else:
-                        sys.stdout.write('    @angle:' + ang_name_abbr[angle_name] + ' ' +
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae'+anames[0]+'aac*,ade*,adc*,aie*,aic* '
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac'+anames[1]+',ade*,adc*,aie*,aic* '
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae'+anames[2]+'aac*,ade*,adc*,aie*,aic* '
-                                         '\n')
-
-                assert(ang_name_abbr[angle_name] not in ang_name_abbr_used)
-                ang_name_abbr_used.add(ang_name_abbr[angle_name])
-
-            sys.stdout.write('  }  # end of "Data Angles By Type" section\n'
-                             '\n')
-
-            # Print the force-field parameters for these angle interactions:
-            sys.stdout.write('\n\n'
-                             '  # ------- Angle Force Field Parameters: -------')
-            sys.stdout.write('  # For an explanation of these parameters, visit:\n')
-            for angle_style in angle_styles:
-                if not (angle_style in angle_styles_selected):
-                    continue
-                sys.stdout.write('    # '+angle_style2docs[angle_style]+'\n')
-            sys.stdout.write('\n'
-                             '  # Syntax:  \n'
-                             '  # angle_coeff AngleTypeName  AngleStyle  parameters...\n\n')
-            sys.stdout.write('\n'
-                             '  write_once("In Settings") {\n')
-            for angle_name in ang_names_priority_high_to_low:
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(angle_name)]
-                if not (angle2style[angle_name] in
-                        angle_styles_selected):
-                    continue
-
-
-                # Did the user ask us to include "auto" interactions?
-                #if (IsAutoInteraction(angle_name) and
-                #    (not include_auto_equivalences)):
-                #    continue
-                # the if statement above is covered by the following:
-                if angle_name not in ang_name_abbr:
-                    continue
-
-                sys.stdout.write('    angle_coeff @angle:'+ang_name_abbr[angle_name]+'  '+
-                                 angle2style[angle_name] + ' ' +
-                                 angle2params[angle_name] + 
-                                 "  # (ver=" + angle2ver[angle_name] +
-                                 ", ref=" + angle2ref[angle_name] + ")\n")
-                if angle_name in angle2class2_bb:
-                    sys.stdout.write('    angle_coeff @angle:'+ang_name_abbr[angle_name]+'  '+
-                                     angle2style[angle_name] + ' bb ' +
-                                     angle2class2_bb[angle_name] +
-                                     "  # (ver=" + angle2ver_bb[angle_name] +
-                                     ", ref=" + angle2ref_bb[angle_name] + ")\n")
-
-                    assert(angle_name in angle2class2_ba)
-                    sys.stdout.write('    angle_coeff @angle:'+ang_name_abbr[angle_name]+'  '+
-                                     angle2style[angle_name] + ' ba ' +
-                                     angle2class2_ba[angle_name] +
-                                     "  # (ver=" + angle2ver_ba[angle_name] +
-                                     ", ref=" + angle2ref_ba[angle_name] + ")\n")
-            sys.stdout.write('  }  # end of angle_coeff commands\n'
-                             '\n\n')
-
-
-
-
-
-
-
-        ################# Print 4-body Dihedral Interactions ##################
-
-        dih_names_priority_high_to_low = [x[0] for x in
-                                          sorted([x for x in reversed(dihedral2priority.items())],
-                                                 key=itemgetter(1),
-                                                 reverse=True)]
-
-        dih_name_abbr = {}            #optional abbreviated name for each interaction
-        dih_name_abbr_used = set([])  #make sure we don't reuse these abbreviated names
-
-        if len(dih_names_priority_high_to_low) > 0:
-            sys.stdout.write('  # --------------- Dihedral Interactions: ---------------------\n')
-            sys.stdout.write('\n'
-                             '\n'
-                             '  # -- Rules for generating (4-body) "dihedral" interactions: --\n'
-                             '  #  DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n')
-            sys.stdout.write('\n\n'
-                             '  write_once("Data Dihedrals By Type')
-            if dihedral_symmetry_subgraph != '':
-                sys.stdout.write(' ('+dihedral_symmetry_subgraph+')')
-            sys.stdout.write('") {\n')
-
-
-
-            for dihedral_name in dih_names_priority_high_to_low:
-                if not (dihedral2style[dihedral_name] in
-                        dihedral_styles_selected):
-                    continue
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(dihedral_name)]
-
-                dihedral_is_auto = IsAutoInteraction(dihedral_name)
-                if dihedral2style[dihedral_name] == 'class2':
-                    anm = [a for a in map(DecodeAName, anames)]
-                    bnames = [[a for a in map(DecodeAName, anames[4:6])],
-                              [a for a in map(DecodeAName, anames[6:8])],
-                              [a for a in map(DecodeAName, anames[8:10])]]
-                    bond_is_auto1 = IsAutoInteraction(anames[4])
-                    bond_is_auto2 = IsAutoInteraction(anames[6])
-                    bond_is_auto3 = IsAutoInteraction(anames[8])
-                    ang_names = [[a for a in map(DecodeAName, anames[10:13])],
-                                 [a for a in map(DecodeAName, anames[13:16])]]
-                    angle_is_auto1 = IsAutoInteraction(anames[10])
-                    angle_is_auto2 = IsAutoInteraction(anames[13])
-
-                if ((dihedral_is_auto or
-                     angle_is_auto1 or angle_is_auto2 or 
-                     bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and
-                    (not include_auto_equivalences)):
-                    continue
-
-                # Can we ignore "auto" interactions?
-                # (If so, life is much easier)
-                if not (dihedral_is_auto or
-                        angle_is_auto1 or angle_is_auto2 or 
-                        bond_is_auto1 or bond_is_auto2 or bond_is_auto3):
-
-                    if dihedral2style[dihedral_name] == 'class2':
-                        assert(bnames[0][1] == bnames[1][0])
-                        assert(bnames[1][1] == bnames[2][0])
-                        assert(ang_names[0][1] == ang_names[1][0])
-                        assert(ang_names[0][2] == ang_names[1][1])
-
-                        # Optional: Shorten the dihedral name since some of the atom's bond names are redundant:
-                        dih_name_abbr[dihedral_name] = EncodeInteractionName(map(EncodeAName,
-                                                                                 anm[0:4] +
-                                                                                 #[bnames[0][0], bnames[0][1],
-                                                                                 # bnames[1][1], bnames[2][1]]
-                                                                                 [anm[4],anm[5],anm[7],anm[9]]+
-                                                                                 #[ang_names[0][0],
-                                                                                 # ang_names[0][1],
-                                                                                 # ang_names[0][2],
-                                                                                 # ang_names[1][2]]
-                                                                                 [anm[10],anm[11],anm[12],anm[15]]),
-                                                                             is_auto)
-
-                        sys.stdout.write('    @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
-                                         ' @atom:*,p*,b'+bnames[0][0]+',a'+ang_names[0][0]+',d'+anames[0]+',i* ' +
-                                         ' @atom:*,p*,b'+bnames[0][1]+',a'+ang_names[0][1]+',d'+anames[1]+',i* ' +
-                                         ' @atom:*,p*,b'+bnames[1][1]+',a'+ang_names[0][2]+',d'+anames[2]+',i* '
-                                         ' @atom:*,p*,b'+bnames[2][1]+',a'+ang_names[1][2]+',d'+anames[3]+',i*'
-                                         '\n')
-                    else:
-                        dih_name_abbr[dihedral_name] = dihedral_name
-                        sys.stdout.write('    @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
-                                         ' @atom:*,p*,b*,a*,d'+anames[0]+',i* ' +
-                                         ' @atom:*,p*,b*,a*,d'+anames[1]+',i* ' +
-                                         ' @atom:*,p*,b*,a*,d'+anames[2]+',i* '
-                                         ' @atom:*,p*,b*,a*,d'+anames[3]+',i*' +
-                                         '\n')
-                else:
-                    # Consider "auto" interactions and "auto" atom equivalences
-                    dih_name_abbr[dihedral_name] = dihedral_name  #(full name)
-                    sys.stdout.write('    @dihedral:' + dih_name_abbr[dihedral_name] + ' ')
-
-                    if dihedral2style[dihedral_name] == 'class2':
-
-                        # equivalent names of atoms shared by more than one bond:
-                        # (names ending in * mean they were unspecified for this 
-                        #  dihedral interaction.  By default, this is the case.)
-                        bshared1 = 'b*'       #(default. overidden below)
-                        bshared2 = 'b*'       #(default. overidden below)
-                        abshared1 = 'ab*'     #(default. overidden below)
-                        abshared2 = 'ab*'     #(default. overidden below)
-
-                        # equivalent names of atoms shared by more than one angle interaction:
-                        # (names ending in * mean they were unspecified for this 
-                        #  dihedral interaction.  By default, this is the case.)
-                        ashared1 = 'a*'       #(default. overidden below)
-                        ashared2 = 'a*'       #(default. overidden below)
-                        aac_shared1 = 'aac*'  #(default. overidden below)
-                        aae_shared1 = 'aae*'  #(default. overidden below)
-                        aac_shared2 = 'aac*'  #(default. overidden below)
-                        aae_shared2 = 'aae*'  #(default. overidden below)
-
-                        if dihedral_is_auto:
-                            d1 = d2 = d3 = d4 = 'd*'           #Then, dont use regular equivalences for these atoms.
-                            ad1 = 'ade' + anames[0] + ',adc*'  #Instead use the corresponding "auto"
-                            ad2 = 'ade*,adc*' + anames[1]      #equivalence names for these atoms.
-                            ad3 = 'ade*,adc*' + anames[1]      #(There are different auto equivalence names depending upon
-                            ad4 = 'ade' + anames[2] + ',adc*'  # if the atom appears in the center (c) or end(e) of the dihedral)
-                        else:
-                            d1 = 'd' + anames[0]               # In this case, use use (regular) equivalence names
-                            d2 = 'd' + anames[1]               # for these atoms
-                            d3 = 'd' + anames[2]
-                            d4 = 'd' + anames[3]
-                            ad1 = ad2 = ad3 = ad4 = 'ade*,adc*'
-
-                        if not bond_is_auto1:
-                            b11 = 'b' + bnames[0][0]      #(bond atom equivalent name)
-                            b12 = 'b' + bnames[0][1]      #(bond atom equivalent name)
-                            bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name)
-                            ab11 = ab12 = 'ab*'
-                        else:
-                            b11 = b12 = 'b*'
-                            ab11 = 'ab' + bnames[0][0]      #(auto bond atom name)
-                            ab12 = 'ab' + bnames[0][1]      #(auto bond atom name)
-                            abshared1 = 'ab' + bnames[0][1] #(auto bond atom name)
-
-                        if not bond_is_auto2:
-                            b21 = 'b' + bnames[1][0]      #(bond atom equivalent name)
-                            b22 = 'b' + bnames[1][1]      #(bond atom equivalent name)
-                            assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0]))
-                            bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name)
-                            assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1]))
-                            bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name)
-                            ab21 = ab22 = 'ab*'
-                        else:
-                            b21 = b22 = 'b*'
-                            ab21 = 'ab' + bnames[1][0]      #(auto bond atom name)
-                            ab22 = 'ab' + bnames[1][1]      #(auto bond atom name)
-                            assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0]))
-                            abshared1 = 'ab' + bnames[1][0] #(auto bond atom name)
-                            assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1]))
-                            abshared2 = 'ab' + bnames[1][1] #(auto bond atom name)
-
-                        if not bond_is_auto3:
-                            b31 = 'b' + bnames[2][0]      #(bond atom equivalent name)
-                            b32 = 'b' + bnames[2][1]      #(bond atom equivalent name)
-                            assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0]))
-                            bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name)
-                            ab31 = ab32 = 'ab*'
-                        else:
-                            b31 = b32 = 'b*'
-                            ab31 = 'ab' + bnames[2][0]      #(auto bond atom name)
-                            ab32 = 'ab' + bnames[2][1]      #(auto bond atom name)
-                            assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0]))
-                            abshared2 = 'ab' + bnames[2][0] #(auto bond atom name)
-
-                        if not angle_is_auto1:
-                            a11 = 'a' + ang_names[0][0]      #(angle atom equivalent name)
-                            a12 = 'a' + ang_names[0][1]      #(angle atom equivalent name)
-                            a13 = 'a' + ang_names[0][2]      #(angle atom equivalent name)
-                            ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name)
-                            ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name)
-                            aa11 = 'aae*,aac*'
-                            aa12 = 'aae*,aac*'
-                            aa13 = 'aae*,aac*'
-                        else:
-                            a11 = a12 = a13 = 'a*'
-                            aa11 = 'aae'+ang_names[0][0]+'aac*'  #(auto angle atom name)
-                            aa12 = 'aae*,aac'+ang_names[0][1]    #(auto angle atom name)
-                            aa13 = 'aae'+ang_names[0][2]+'aac*'  #(auto angle atom name)
-                            aac_shared1 = 'aac'+ang_names[0][1]  #(auto angle atom name)
-                            aae_shared2 = 'aae'+ang_names[0][2]  #(auto angle atom name)
-
-                        if not angle_is_auto2:
-                            a21 = 'a' + ang_names[1][0]      #(angle atom equivalent name)
-                            a22 = 'a' + ang_names[1][1]      #(angle atom equivalent name)
-                            a23 = 'a' + ang_names[1][2]      #(angle atom equivalent name)
-                            assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0]))
-                            ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name)
-                            assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1]))
-                            ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name)
-                            aa21 = 'aae*,aac*'
-                            aa22 = 'aae*,aac*'
-                            aa23 = 'aae*,aac*'
-                        else:
-                            a21 = a22 = a23 = 'a*'
-                            aa21 = 'aae'+ang_names[1][0]+',aac*'  #(auto angle atom name)
-                            aa22 = 'aae*,aac'+ang_names[1][1]     #(auto angle atom name)
-                            aa23 = 'aae'+ang_names[1][2]+',aac*'  #(auto angle atom name)
-                            aae_shared1 = 'aae'+ang_names[1][0]   #(auto angle atom name)
-                            aac_shared2 = 'aac'+ang_names[1][1]   #(auto angle atom name)
-
-
-                        # print atom 1 information:
-                        sys.stdout.write(' @atom:*,p*,'+b11+','+a11+','+d1+',i*,' +
-                                         'ap*,aq*,'+ab11+','+aa11+',' +
-                                         ad1+',aie*,aic*')
-                        # print atom 2 information:
-                        sys.stdout.write(' @atom:*,p*,'+bshared1+','+ashared1+','+d2+',i*,' +
-                                         'ap*,aq*,'+abshared1+','+aae_shared1+','+aac_shared1+',' +
-                                         ad2+',aie*,aic*')
-                        # print atom 3 information:
-                        sys.stdout.write(' @atom:*,p*,'+bshared2+','+ashared2+','+d3+',i*,' +
-                                         'ap*,aq*,'+abshared2+','+aae_shared2+','+aac_shared2+',' +
-                                         ad3+',aie*,aic*')
-                        # print atom 4 information:
-                        sys.stdout.write(' @atom:*,p*,'+b32+','+a23+','+d4+',i*,' +
-                                         'ap*,aq*,'+ab32+','+aa23+',' +
-                                         ad4+',aie*,aic*')
-                        sys.stdout.write('\n')
-                    else:
-                        assert(dihedral_is_auto)  #(so we should use "auto" equivalence names for these atoms)
-                        sys.stdout.write('    @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade'+anames[0]+',adc*,aie*,aic* '
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[1]+',aie*,aic* '
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[2]+',aie*,aic* '
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade'+anames[3]+',adc*,aie*,aic* '
-                                         '\n')
-
-
-
-
-                assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used)
-                dih_name_abbr_used.add(dih_name_abbr[dihedral_name])
-
-            sys.stdout.write('  }  # end of "Data Dihedrals By Type" section\n'
-                             '\n')
-
-            # Print the force-field parameters for these dihedral interactions:
-            sys.stdout.write('\n\n'
-                             '  # ------- Dihedral Force Field Parameters: -------\n')
-            sys.stdout.write('  # For an explanation of these parameters, visit:\n')
-            for dihedral_style in dihedral_styles:
-                if not (dihedral_style in dihedral_styles_selected):
-                    continue
-                sys.stdout.write('    # '+dihedral_style2docs[dihedral_style]+'\n')
-            sys.stdout.write('\n'
-                             '  # Syntax:  \n'
-                             '  # dihedral_coeff DihedralTypeName  DihedralStyle  parameters...\n\n')
-            sys.stdout.write('\n'
-                             '  write_once("In Settings") {\n')
-            for dihedral_name in dih_names_priority_high_to_low:
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(dihedral_name)]
-                #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2':
-                #    continue
-                if not (dihedral2style[dihedral_name] in
-                        dihedral_styles_selected):
-                    continue
-
-                # Did the user ask us to include "auto" interactions?
-                #if (IsAutoInteraction(dihedral_name) and
-                #    (not include_auto_equivalences)):
-                #    continue
-                # the if statement above is covered by the following:
-                if dihedral_name not in dih_name_abbr:
-                    continue
-
-                sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                 dihedral2style[dihedral_name] + ' ' +
-                                 dihedral2params[dihedral_name] +
-                                 "  # (ver=" + dihedral2ver[dihedral_name] +
-                                 ", ref=" + dihedral2ref[dihedral_name] + ")\n")
-                if dihedral_name in dihedral2class2_mbt:
-                    sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                     dihedral2style[dihedral_name] + ' mbt ' +
-                                     dihedral2class2_mbt[dihedral_name] +
-                                     "  # (ver=" + dihedral2ver_mbt[dihedral_name] +
-                                     ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n")
-
-                    assert(dihedral_name in dihedral2class2_ebt)
-                    sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                     dihedral2style[dihedral_name] + ' ebt ' +
-                                     dihedral2class2_ebt[dihedral_name] +
-                                     "  # (ver=" + dihedral2ver_ebt[dihedral_name] +
-                                     ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n")
-
-                    assert(dihedral_name in dihedral2class2_at)
-                    sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                     dihedral2style[dihedral_name] + ' at ' +
-                                     dihedral2class2_at[dihedral_name] +
-                                     "  # (ver=" + dihedral2ver_at[dihedral_name] +
-                                     ", ref=" + dihedral2ref_at[dihedral_name] + ")\n")
-
-                    assert(dihedral_name in dihedral2class2_aat)
-                    sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                     dihedral2style[dihedral_name] + ' aat ' +
-                                     dihedral2class2_aat[dihedral_name] +
-                                     "  # (ver=" + dihedral2ver_aat[dihedral_name] +
-                                     ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n")
-                    assert(dihedral_name in dihedral2class2_bb13)
-                    sys.stdout.write('    dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+'  '+
-                                     dihedral2style[dihedral_name] + ' bb13 ' +
-                                     dihedral2class2_bb13[dihedral_name] +
-                                     "  # (ver=" + dihedral2ver_bb13[dihedral_name] +
-                                     ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n")
-            sys.stdout.write('  }  # end of dihedral_coeff commands\n'
-                             '\n\n')
-
-
-
-
-
-        ################# Print 4-body Improper Interactions ##################
-
-        imp_names_priority_high_to_low = [x[0] for x in
-                                          sorted([x for x in reversed(improper2priority.items())],
-                                                 key=itemgetter(1),
-                                                 reverse=True)]
-
-        imp_name_abbr = {}            #optional abbreviated name for each interaction
-        imp_name_abbr_used = set([])  #make sure we don't reuse these abbreviated names
-
-        if len(imp_names_priority_high_to_low) > 0:
-            sys.stdout.write("  # --------------- Improper Interactions: ---------------------\n")
-            sys.stdout.write('\n'
-                             '\n'
-                             '  # -- Rules for generating (4-body) "improper" interactions: --\n'
-                             '  #  ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n')
-            sys.stdout.write('\n'
-                             '  write_once("Data Impropers By Type')
-            if improper_symmetry_subgraph != '':
-                sys.stdout.write(' ('+improper_symmetry_subgraph+')')
-            sys.stdout.write('") {\n')
-            for improper_name in imp_names_priority_high_to_low:
-                if not (improper2style[improper_name] in
-                        improper_styles_selected):
-                    continue
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(improper_name)]
-                #if (len(anames) == 4) and improper2style[improper_name] == 'class2':
-                #    continue
-                ang_names = [[a for a in map(DecodeAName, anames[4:7])],
-                             [a for a in map(DecodeAName, anames[7:10])],
-                             [a for a in map(DecodeAName, anames[10:13])]]
-                anm = [a for a in map(DecodeAName, anames)]
-
-                improper_is_auto = IsAutoInteraction(improper_name)
-                if improper2style[improper_name] == 'class2':
-                    angle_is_auto1 = IsAutoInteraction(anames[4])
-                    angle_is_auto2 = IsAutoInteraction(anames[7])
-                    angle_is_auto3 = IsAutoInteraction(anames[10])
-
-                if ((improper_is_auto or
-                     angle_is_auto1 or
-                     angle_is_auto2 or
-                     angle_is_auto3) and
-                    (not include_auto_equivalences)):
-                    continue
-
-                # Can we ignore "auto" interactions?
-                # (If so, life is much easier)
-                if not (improper_is_auto or
-                        angle_is_auto1 or
-                        angle_is_auto2 or
-                        angle_is_auto3):
-                    if improper2style[improper_name] == 'class2':
-                        # NOTE: atom orderings here are LAMMPS implementation specific.
-                        # http://lammps.sandia.gov/doc/improper_class2.html
-                        #ang_names[0] <==> (a1, a2, a3) <==>  (i, j, k)
-                        #ang_names[1] <==> (a1, a2, a4) <==>  (i, j, l)
-                        #ang_names[2] <==> (a3, a2, a4) <==>  (k, j, l)
-                        assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1])
-                        assert(ang_names[0][0] == ang_names[1][0])
-                        assert(ang_names[1][2] == ang_names[2][2])
-                        assert(ang_names[2][0] == ang_names[0][2])
-
-                        # Optional: Shorten the improper name since some of the atom's bond names are redundant:
-                        imp_name_abbr[improper_name] = EncodeInteractionName(map(EncodeAName, anm[0:4] +
-                                                                                 [ang_names[0][0],
-                                                                                  ang_names[0][1],
-                                                                                  ang_names[0][2],
-                                                                                  ang_names[1][2]]),
-                                                                                  #[anm[4],anm[5],anm[6],
-                                                                                  #anm[9]],
-                                                                             improper_is_auto)
-                        sys.stdout.write('    @improper:' + imp_name_abbr[improper_name] + ' ' +
-                                         ' @atom:*,p*,b*,a'+ang_names[0][0]+',d*,i' + anames[0] +
-                                         ' @atom:*,p*,b*,a'+ang_names[0][1]+',d*,i' + anames[1] +
-                                         ' @atom:*,p*,b*,a'+ang_names[0][2]+',d*,i' + anames[2] +
-                                         ' @atom:*,p*,b*,a'+ang_names[1][2]+',d*,i' + anames[3] +
-                                         '\n')
-                    else:
-                        imp_name_abbr[improper_name] = improper_name
-                        sys.stdout.write('    @improper:' + imp_name_abbr[improper_name] + ' ' +
-                                         ' @atom:*,p*,b*,a*,d*,i' + anames[0] +
-                                         ' @atom:*,p*,b*,a*,d*,i' + anames[1] +
-                                         ' @atom:*,p*,b*,a*,d*,i' + anames[2] +
-                                         ' @atom:*,p*,b*,a*,d*,i' + anames[3] +
-                                         '\n')
-                else:
-                    # Consider "auto" interactions and "auto" atom equivalences
-                    imp_name_abbr[improper_name] = improper_name  #(full name)
-                    sys.stdout.write('    @improper:' + imp_name_abbr[improper_name] + ' ')
-
-                    if improper2style[improper_name] == 'class2':
-
-                        #ang_names[0] <==> (a1, a2, a3) <==>  (i, j, k)
-                        #ang_names[1] <==> (a1, a2, a4) <==>  (i, j, l)
-                        #ang_names[2] <==> (a3, a2, a4) <==>  (k, j, l)
-
-                        # default angle atom equivalence names:
-                        ashared1 = 'a*'          #(default for a1 <-> ang_names[0][0], ang_names[1][0])
-                        ashared2 = 'a*'          #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1])
-                        ashared3 = 'a*'          #(default for a3 <-> ang_names[2][0], ang_names[0][2])
-                        ashared4 = 'a*'          #(default for a4 <-> ang_names[1][2], ang_names[2][2])
-
-                        # default auto angle atom equivalence names:
-                        aashared1 = 'aae*,aac*'  #(default for a1 <-> ang_names[0][0], ang_names[1][0])
-                        aashared2 = 'aae*,aac*'  #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1])
-                        aashared3 = 'aae*,aac*'  #(default for a3 <-> ang_names[2][0], ang_names[0][2])
-                        aashared4 = 'aae*,aac*'  #(default for a4 <-> ang_names[1][2], ang_names[2][2])
-
-                        if improper_is_auto:
-                            i1 = i2 = i3 = i4 = 'i*'           #Then, dont use regular equivalences for these atoms.
-                            ai1 = 'aie' + anames[0] + ',aic*'  #Instead use the corresponding "auto" equivalence names
-                            ai2 = 'aie*,aic*' + anames[1]      #for these atoms. (There are different auto equivalence names depending
-                            ai3 = 'aie' + anames[2] + ',aic*'  #on if the atom appears in the center (c) or end(e)
-                            ai4 = 'aie' + anames[3] + ',aic*'
-                        else:
-                            i1 = 'i' + anames[0]               #In this case, use use (regular) equivalence names
-                            i2 = 'i' + anames[1]               #for these atoms
-                            i3 = 'i' + anames[2]
-                            i4 = 'i' + anames[3]
-                            ai1 = ai2 = ai3 = 'aie*,aic*'
-
-                        #For reference, LAMMPS-specific atom ordering:
-                        #ang_names[0] <==> (a1, a2, a3) <==>  (i, j, k)
-                        #ang_names[1] <==> (a1, a2, a4) <==>  (i, j, l)
-                        #ang_names[2] <==> (a3, a2, a4) <==>  (k, j, l)
-                        if not angle_is_auto1:
-                            ashared1 = 'a' + ang_names[0][0]
-                            ashared2 = 'a' + ang_names[0][1]
-                            ashared3 = 'a' + ang_names[0][2]
-                        else:
-                            aashared1 = 'aae' + ang_names[0][0] + ',aac*'
-                            aashared2 = 'aae*,aac' + ang_names[0][1]
-                            aashared3 = 'aae' + ang_names[0][2] + ',aac*'
-
-                        #For reference, LAMMPS-specific atom ordering:
-                        #ang_names[0] <==> (a1, a2, a3) <==>  (i, j, k)
-                        #ang_names[1] <==> (a1, a2, a4) <==>  (i, j, l)
-                        #ang_names[2] <==> (a3, a2, a4) <==>  (k, j, l)
-                        if not angle_is_auto2:
-                            assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0]))
-                            ashared1 = 'a' + ang_names[1][0]
-                            assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1]))
-                            ashared2 = 'a' + ang_names[1][1]
-                            ashared4 = 'a' + ang_names[1][2]
-                        else:
-                            assert((aashared1 == 'aae*,aac*') or (aashared1 == 'aae' + ang_names[1][0] + ',aac*'))
-                            aashared1 = 'aae' + ang_names[1][0] + ',aac*'
-                            assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[1][1]))
-                            aashared2 = 'aae*,aac' + ang_names[1][1]
-                            aashared4 = 'aae' + ang_names[1][2] + ',aac*'
-
-                        #For reference, LAMMPS-specific atom ordering:
-                        #ang_names[0] <==> (a1, a2, a3) <==>  (i, j, k)
-                        #ang_names[1] <==> (a1, a2, a4) <==>  (i, j, l)
-                        #ang_names[2] <==> (a3, a2, a4) <==>  (k, j, l)
-                        if not angle_is_auto3:
-                            assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0]))
-                            ashared3 = 'a' + ang_names[2][0]
-                            assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1]))
-                            ashared2 = 'a' + ang_names[2][1]
-                            assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2]))
-                            ashared4 = 'a' + ang_names[2][2]
-                        else:
-                            assert((aashared3 == 'aae*,aac*') or (aashared3 == 'aae' + ang_names[2][0] + ',aac*'))
-                            aashared3 = 'aae' + ang_names[2][0] + ',aac*'
-                            assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[2][1]))
-                            aashared2 = 'aae*,aac' + ang_names[2][1]
-                            assert((aashared4 == 'aae*,aac*') or (aashared4 == 'aae' + ang_names[2][2] + ',aac*'))
-                            aashared4 = 'aae' + ang_names[2][2] + ',aac*'
-
-                        # print atom 1 information:
-                        sys.stdout.write(' @atom:*,p*,b*,'+ashared1+',d*,'+i1+','+
-                                         'ap*,aq*,ab*,'+aashared1+',ad*,'+ai1)
-                        # print atom 2 information:
-                        sys.stdout.write(' @atom:*,p*,b*,'+ashared2+',d*,'+i2+','+
-                                         'ap*,aq*,ab*,'+aashared2+',ad*,'+ai2)
-                        # print atom 3 information:
-                        sys.stdout.write(' @atom:*,p*,b*,'+ashared3+',d*,'+i3+','+
-                                         'ap*,aq*,ab*,'+aashared3+',ad*,'+ai3)
-                        # print atom 4 information:
-                        sys.stdout.write(' @atom:*,p*,b*,'+ashared4+',d*,'+i4+','+
-                                         'ap*,aq*,ab*,'+aashared4+',ad*,'+ai4)
-                        sys.stdout.write('\n')
-                    else:
-                        sys.stdout.write('    @improper:' + imp_name_abbr[improper_name] + ' ' +
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[0]+',aic*'
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie*,aic'+anames[1]+
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[2]+',aic*'
-                                         ' @atom:*,p*,b*,d*,i*,' +
-                                         'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[3]+',aic*'
-                                         '\n')
-
-                assert(imp_name_abbr[improper_name] not in imp_name_abbr_used)
-                imp_name_abbr_used.add(imp_name_abbr[improper_name])
-
-
-
-
-            sys.stdout.write('  }  # end of "Data Impropers By Type" section\n'
-                             '\n')
-
-            # Print the force-field parameters for these improper interactions:
-            sys.stdout.write('\n\n'
-                             '  # ------- Improper Force Field Parameters: -------\n')
-            sys.stdout.write('  # For an explanation of these parameters, visit:\n')
-            for improper_style in improper_styles:
-                if not (improper_style in improper_styles_selected):
-                    continue
-                sys.stdout.write('    # '+improper_style2docs[improper_style]+'\n')
-            sys.stdout.write('\n'
-                             '# Syntax:  \n'
-                             '  # improper_coeff ImproperTypeName  ImproperStyle  parameters...\n\n')
-            sys.stdout.write('\n'
-                             '  write_once("In Settings") {\n')
-            for improper_name in imp_names_priority_high_to_low:
-                anames = ['*' if x=='X' else x
-                          for x in ExtractANames(improper_name)]
-                #if (len(anames) == 4) and improper2style[improper_name] == 'class2':
-                #    continue
-                # Optional: Shorten the angle name since some of the bnames are redundant:
-
-                is_auto = IsAutoInteraction(improper_name)
-
-                if not (improper2style[improper_name] in
-                        improper_styles_selected):
-                    continue
-
-                # Did the user ask us to include "auto" interactions?
-                #if (IsAutoInteraction(improper_name) and
-                #    (not include_auto_equivalences)):
-                #    continue
-                # the if statement above is covered by the following:
-                if improper_name not in imp_name_abbr:
-                    continue
-
-                sys.stdout.write('    improper_coeff @improper:'+imp_name_abbr[improper_name]+'  '+
-                                 improper2style[improper_name] + '  ' +
-                                 improper2params[improper_name] +
-                                 "  # (ver=" + improper2ver[improper_name] +
-                                 ", ref=" + improper2ref[improper_name] + ")\n")
-                if improper_name in improper2class2_aa:
-                    sys.stdout.write('    improper_coeff @improper:'+imp_name_abbr[improper_name]+'  '+
-                                     improper2style[improper_name] + ' aa ' +
-                                     improper2class2_aa[improper_name] +
-                                     "  # (ver=" + improper2ver_aa[improper_name] +
-                                     ", ref=" + improper2ref[improper_name] + ")\n")
-            sys.stdout.write('  }  # end of improper_coeff commands\n'
-                             '\n\n')
-
-
-
-        sys.stdout.write('\n\n\n\n'
-                         '  # -------------------- Select LAMMPS style(s) ------------------\n'
-                         '\n')
-
-        
-        sys.stdout.write('\n'
-                         '  # LAMMPS supports many different kinds of bonded and non-bonded\n'
-                         '  # interactions which can be selected at run time.  Eventually\n'
-                         '  # we must inform LAMMPS which of them we will need.  We specify\n'
-                         '  # this in the "In Init" section: \n\n')
-        
-        sys.stdout.write('  write_once("In Init") {\n')
-        sys.stdout.write('    units real\n')
-        sys.stdout.write('    atom_style full\n')
-
-        if len(bond_styles) > 0:
-            sys.stdout.write('    bond_style hybrid')
-            for bond_style in bond_styles:
-                if not (bond_style in bond_styles_selected):
-                    continue
-                sys.stdout.write(' ' + bond_style)
-            sys.stdout.write('\n')
-            for bond_style in bond_styles:
-                if not (bond_style in bond_styles_selected):
-                    continue
-                sys.stdout.write('    # '+bond_style2docs[bond_style]+'\n')
-            sys.stdout.write('\n')
-
-        if len(angle_styles) > 0:
-            sys.stdout.write('    angle_style hybrid')
-            for angle_style in angle_styles:
-                if not (angle_style in angle_styles_selected):
-                    continue
-                sys.stdout.write(' ' + angle_style)
-            sys.stdout.write('\n')
-            for angle_style in angle_styles:
-                if not (angle_style in angle_styles_selected):
-                    continue
-                sys.stdout.write('    # '+angle_style2docs[angle_style]+'\n')
-            sys.stdout.write('\n')
-
-        if len(dihedral_styles) > 0:
-            sys.stdout.write('    dihedral_style hybrid')
-            for dihedral_style in dihedral_styles:
-                if not (dihedral_style in dihedral_styles_selected):
-                    continue
-                sys.stdout.write(' ' + dihedral_style)
-            sys.stdout.write('\n')
-            for dihedral_style in dihedral_styles:
-                if not (dihedral_style in dihedral_styles_selected):
-                    continue
-                sys.stdout.write('    # '+dihedral_style2docs[dihedral_style]+'\n')
-            sys.stdout.write('\n')
-
-        if len(improper_styles) > 0:
-            sys.stdout.write('    improper_style hybrid')
-            for improper_style in improper_styles:
-                if not (improper_style in improper_styles_selected):
-                    continue
-                sys.stdout.write(' ' + improper_style)
-            sys.stdout.write('\n')
-            for improper_style in improper_styles:
-                if not (improper_style in improper_styles_selected):
-                    continue
-                sys.stdout.write('    # '+improper_style2docs[improper_style]+'\n')
-            sys.stdout.write('\n')
-
-        if len(pair_styles) > 0:
-            sys.stdout.write('    pair_style hybrid')
-            for pair_style in pair_styles:
-                if not (pair_style in pair_styles_selected):
-                    continue
-                sys.stdout.write(' ' + pair_style +
-                                 ' ' + pair_style_args[pair_style])
-            sys.stdout.write('\n')
-            for pair_style in pair_styles:
-                sys.stdout.write('    # '+pair_style2docs[pair_style]+'\n')
-            sys.stdout.write('\n')
-
-        sys.stdout.write('    pair_modify mix ' + pair_mixing_style + '\n')
-        sys.stdout.write('    ' + special_bonds_command + '\n')
-        sys.stdout.write('    ' + kspace_style + '\n')
-        sys.stdout.write('  } #end of init parameters\n\n')
-        sys.stdout.write('}  # ' + ffname + '\n\n')
-        
-        
-        sys.stdout.write("#\n"
-                         "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n")
-        sys.stdout.write("#          " + special_bonds_command + "\n")
-        sys.stdout.write("#          (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n")
-
-        #sys.stderr.write(' done.\n')
-
-
-        if len(lines_templates) > 0:
-            sys.stdout.write('\n\n\n\n'
-                             '# ---- templates from the original .frc file used for atom type selection: ---\n')
-            for line in lines_templates:
-                sys.stdout.write('# '+line)
-
-        if len(lines_references) > 0:
-            sys.stdout.write('\n\n\n\n'
-                             '# ---- references from the original .frc file: ----\n\n')
-            for ref_number,lines in sorted(lines_references.items()):
-                sys.stdout.write('# reference '+str(ref_number)+'\n')
-                for line in lines:
-                    sys.stdout.write('# '+line)
-                sys.stdout.write('\n')
-
-
-        if len(lines_warnings) > 0:
-            sys.stdout.write('\n\n\n\n'
-                             '# ---- additional warnings: ----\n')
-            for line in lines_warnings:
-                sys.stdout.write(line)
-
-
-        if filename_in != '':
-            file_in.close()
-
-
-
-
-    except InputError as err:
-        sys.stderr.write('\n\n' + str(err) + '\n')
-        sys.exit(1)
-
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py
deleted file mode 100755
index c5bf317e52..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py
+++ /dev/null
@@ -1,746 +0,0 @@
-#! /usr/bin/env python
-
-"""
-This standalone python script can be used to convert the force-fields 
-distributed with TINKER (".prm" files) into moltemplate (".lt") format.
-
-This script has only been tested with the OPLSAA force field (oplsaa.prm).
-The full list of force-field files distributed with TINKER is available at:
-http://dasher.wustl.edu/tinker/distribution/params
-
-Other TINKER compatible force fields may not work.  (One reason for this is that
-some force fields require features, such as point-dipole polarizability, which,
-to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.)
-
-"""
-
-
-__author__ = 'Jason Lambert and Andrew Jewett'
-# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others)
-__version__ = '0.3.2'
-__date__ = '2018-6-15'
-
-
-import sys
-import os
-from sets import Set
-from operator import itemgetter
-
-
-g_program_name = __file__.split('/')[-1]
-
-
-doc_msg = \
-    "Typical Usage:\n\n" + \
-    "   " + g_program_name + " -name OPLS < oplsaa.prm > oplsaa.lt\n\n" + \
-    "   where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \
-    "         \"oplsaa.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \
-    "   and   \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \
-    "         this force-field (optional).\n" + \
-    "Optional Arguments\n" + \
-    "   -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \
-    "   -file FILE_NAME      # Read force field parameters from a file\n" + \
-    "   -url URL             # Read force field parameters from a file online\n" + \
-    "   -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \
-    "   -hybrid              # Optional LAMMPS \"hybrid\" style compatibility\n" + \
-    "   -zeropad N          # Optional zero-padding for bonded interactions\n"
-
-
-def SplitQuotedString(string,
-                      quotes='\'\"',
-                      delimiters=' \t\r\f\n',
-                      escape='\\',
-                      comment_char='#'):
-    tokens = []
-    token = ''
-    reading_token = True
-    escaped_state = False
-    quote_state = None
-    for c in string:
-
-        if (c in comment_char) and (not escaped_state) and (quote_state == None):
-            tokens.append(token)
-            return tokens
-
-        elif (c in delimiters) and (not escaped_state) and (quote_state == None):
-            if reading_token:
-                tokens.append(token)
-                token = ''
-                reading_token = False
-
-        elif c in escape:
-            if escaped_state:
-                token += c
-                reading_token = True
-                escaped_state = False
-            else:
-                escaped_state = True
-                # and leave c (the '\' character) out of token
-        elif (c in quotes) and (not escaped_state):
-            if (quote_state != None):
-                if (c == quote_state):
-                    quote_state = None
-            else:
-                quote_state = c
-            token += c
-            reading_token = True
-        else:
-            if (c == 'n') and (escaped_state == True):
-                c = '\n'
-            elif (c == 't') and (escaped_state == True):
-                c = '\t'
-            elif (c == 'r') and (escaped_state == True):
-                c = '\r'
-            elif (c == 'f') and (escaped_state == True):
-                c = '\f'
-            token += c
-            reading_token = True
-            escaped_state = False
-
-    if len(string) > 0:
-        tokens.append(token)
-    return tokens
-
-
-def RemoveOuterQuotes(text, quotes='\"\''):
-    if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])):
-        return text[1:-1]
-    else:
-        return text
-
-
-
-def main():
-    try:
-        sys.stderr.write(g_program_name + ", version " +
-                         __version__ + ", " + __date__ + "\n")
-        if sys.version < '2.6':
-            raise Exception('Error: Using python ' + sys.version + '\n' +
-                            '       Alas, your version of python is too old.\n'
-                            '       You must upgrade to a newer version of python (2.6 or later).')
-    
-        if sys.version < '2.7':
-            from ordereddict import OrderedDict
-        else:
-            from collections import OrderedDict
-    
-        if sys.version > '3':
-            import io
-        else:
-            import cStringIO
-    
-        # defaults:
-        ffname = "TINKER_FORCE_FIELD"
-        type_subset = Set([])
-        filename_in = ""
-        file_in = sys.stdin
-        pair_style_name = "lj/cut/coul/long"
-        pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html"
-        bond_style_name = "harmonic"
-        bond_style_link = "http://lammps.sandia.gov/doc/bond_harmonic.html"
-        angle_style_name = "harmonic"
-        angle_style_link = "http://lammps.sandia.gov/doc/angle_harmonic.html"
-        dihedral_style_name = "fourier"
-        dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html"
-        improper_style_name = "harmonic"
-        improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html"
-        #improper_style_name = "cvff"
-        #improper_style_link = "http://lammps.sandia.gov/doc/improper_cvff.html"
-        special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5"
-        mixing_style = "geometric"
-        use_hybrid = False
-        contains_united_atoms = False
-        zeropad_ffid = 1
-    
-        argv = [arg for arg in sys.argv]
-    
-        i = 1
-    
-        while i < len(argv):
-    
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-    
-            if argv[i] == '-atoms':
-                if i + 1 >= len(argv):
-                    raise Exception('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n'
-                                    '       which contains a space-delimited list of of a subset of atom types\n'
-                                    '       you want to use from the original force-field.\n'
-                                    '       Make sure you enclose the entire list in quotes.\n')
-                type_subset = Set(argv[i + 1].strip('\"\'').strip().split())
-                del argv[i:i + 2]
-    
-            elif argv[i] == '-name':
-                if i + 1 >= len(argv):
-                    raise Exception(
-                        'Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n')
-                ffname = argv[i + 1]
-                del argv[i:i + 2]
-    
-            elif argv[i] in ('-file', '-in-file'):
-                if i + 1 >= len(argv):
-                    raise Exception(
-                        'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n')
-                filename_in = argv[i + 1]
-                try:
-                    file_in = open(filename_in, 'r')
-                except IOError:
-                    sys.stderr.write('Error: Unable to open file\n'
-                                     '       \"' + filename_in + '\"\n'
-                                     '       for reading.\n')
-                    sys.exit(1)
-                del argv[i:i + 2]
-
-            elif argv[i] == '-dihedral-style':
-                if i + 1 >= len(argv):
-                    raise Exception(
-                        'Error: ' + argv[i] + ' flag should be followed by either \"opls\" or \"fourier\"\n')
-                dihedral_style_name = argv[i + 1]
-                if dihedral_style_name == "fourier":
-                    dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html"
-                if dihedral_style_name == "opls":
-                    dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_opls.html"
-                else:
-                    raise Exception(
-                        'Error: ' + argv[i] + ' ' + dihedral_style_name + ' not supported.\n')
-                del argv[i:i + 2]
-    
-            elif argv[i] in ('-url', '-in-url'):
-                import urllib2
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n'
-                        
-                                     ' a TINKER file containing force-field information.\n')
-                url = argv[i + 1]
-                try:
-                    request = urllib2.Request(url)
-                    file_in = urllib2.urlopen(request)
-                except urllib2.URLError:
-                    sys.stdout.write("Error: Unable to open link:\n" + url + "\n")
-                    sys.exit(1)
-                del argv[i:i + 2]
-
-            elif argv[i] == '-hybrid':
-                use_hybrid = True
-                del argv[i:i + 1]
-    
-            elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'):
-                if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'):
-                    raise Exception(
-                        'Error: ' + argv[i] + ' flag should be followed by a positive integer\n')
-                zeropad_ffid = int(argv[i+1])
-                del argv[i:i + 2]
-    
-            elif argv[i] in ('-help', '--help', '-?', '--?'):
-                sys.stderr.write(doc_msg)
-                sys.exit(0)
-                del argv[i:i + 1]
-    
-            else:
-                i += 1
-    
-        if len(argv) != 1:
-            raise Exception('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) +
-                            '\n\n' + doc_msg)
-    
-        #sys.stderr.write("Reading parameter file...\n")
-    
-        lines = file_in.readlines()
-    
-        atom2charge = OrderedDict()  # lookup charge from atom type
-        atom2mass = OrderedDict()  # lookup mass from atom type
-        atom2vdw_e = OrderedDict()  # lookup Lennard-Jones "epsilon" parameter
-        atom2vdw_s = OrderedDict()  # lookup Lennard-Jones "sigma" parameter
-        atom2descr = OrderedDict()
-        atom2ffid = OrderedDict()   # lookup force-field-ID from atom type
-        # force-field-ID is an id number/string used to assign
-        # bonds, angles, dihedrals, and impropers.
-    
-        bonds_by_type = OrderedDict()  # lookup bond parameters by force-field-ID
-        angles_by_type = OrderedDict()  # lookup angle parameters by force-field-ID
-        dihedrals_by_type = OrderedDict()  # lookup dihedral parameters by force-field-ID
-        impropers_by_type = OrderedDict()  # lookup improper parameters by force-field-ID
-        lines_ureybrad = []
-        lines_biotype = []
-    
-        for iline in range(0, len(lines)):
-            line = lines[iline]
-            tokens = SplitQuotedString(line.strip(),
-                                       comment_char='#')
-    
-            if (len(tokens) > 1) and (tokens[0] == 'atom'):
-                tokens = map(RemoveOuterQuotes,
-                             SplitQuotedString(line.strip(),
-                                               comment_char=''))
-                if (len(tokens) > 6):
-                    if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
-                        atom2ffid[tokens[1]] = tokens[2]
-                        #atom2mass[tokens[1]] = float(tokens[6])
-                        # Some atoms in oplsaa.prm have zero mass. Unfortunately this
-                        # causes LAMMPS to crash, even if these atoms are never used,
-                        # so I give the mass a non-zero value instead.
-                        atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30)
-                        atom2descr[tokens[1]] = tokens[4]
-                        if tokens[4].find('(UA)') != -1:
-                            contains_united_atoms = True
-                else:
-                    raise Exception('Error: Invalid atom line:\n' + line)
-            elif (len(tokens) > 2) and (tokens[0] == 'charge'):
-                if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
-                    atom2charge[tokens[1]] = float(tokens[2])
-            elif (len(tokens) > 3) and (tokens[0] == 'vdw'):
-                if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
-                    atom2vdw_e[tokens[1]] = float(tokens[3])  # "epsilon"
-                    atom2vdw_s[tokens[1]] = float(tokens[2])  # "sigma"
-            elif (len(tokens) > 4) and (tokens[0] == 'bond'):
-                k = float(tokens[3])
-                r0 = float(tokens[4])
-                bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'),
-                              tokens[2].rjust(zeropad_ffid,'0')] = (k, r0)
-            elif (len(tokens) > 5) and (tokens[0] == 'angle'):
-                k = float(tokens[4])
-                angle0 = float(tokens[5])
-                angles_by_type[tokens[1].rjust(zeropad_ffid,'0'),
-                               tokens[2].rjust(zeropad_ffid,'0'),
-                               tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0)
-            elif (len(tokens) > 11) and (tokens[0] == 'torsion'):
-                if dihedral_style_name == 'fourier':
-                    # http://lammps.sandia.gov/doc/dihedral_fourier.html
-                    m = (len(tokens) - 5) / 3
-                    K = [0.0 for i in range(0, m)]
-                    n = [0.0 for i in range(0, m)]
-                    d = [0.0 for i in range(0, m)]
-                    for i in range(0, m):
-                        K[i] = float(tokens[5 + 3 * i])
-                        d[i] = float(tokens[5 + 3 * i + 1])
-                        n[i] = float(tokens[5 + 3 * i + 2])
-                    dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'),
-                                      tokens[2].rjust(zeropad_ffid,'0'),
-                                      tokens[3].rjust(zeropad_ffid,'0'),
-                                      tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d)
-                elif dihedral_style_name == 'opls':
-                    # http://lammps.sandia.gov/doc/dihedral_opls.html
-                    K1 = float(tokens[5])
-                    K2 = float(tokens[8])
-                    K3 = float(tokens[11])
-                    K4 = 0.0
-                    if len(tokens) > 14:
-                        K4 = float(tokens[14])
-                    if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or
-                        (float(tokens[9]) not in (180.0, -180.0)) or (float(tokens[10]) != 2.0) or
-                        (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or
-                        ((K4 != 0.0) and
-                         ((len(tokens) <= 16) or
-                          (float(tokens[15]) not in (180.0, -180.0)) or
-                          (float(tokens[16]) != 4.0)))):
-                        raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" +
-                                        "       (See line number " + str(iline + 1) + " of parameter file.)\n")
-                    dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'),
-                                      tokens[2].rjust(zeropad_ffid,'0'),
-                                      tokens[3].rjust(zeropad_ffid,'0'),
-                                      tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4)
-                else:
-                    assert(False)
-    
-            elif (len(tokens) > 7) and (tokens[0] == 'imptors'):
-                k = float(tokens[5])
-                angle0 = float(tokens[6])
-                multiplicity = float(tokens[7])
-                impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'),
-                                  tokens[2].rjust(zeropad_ffid,'0'),
-                                  tokens[3].rjust(zeropad_ffid,'0'),
-                                  tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0)
-            elif ((len(tokens) > 0) and (tokens[0] == 'biotype')):
-                # I'm not sure what to do with these, so I'll store them for now and
-                # append them as comments to the .lt file generated by the program.
-                lines_biotype.append(line.rstrip())
-            elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')):
-                # I'm not sure what to do with these, so I'll store them for now and
-                # append them as comments to the .lt file generated by the program.
-                lines_ureybrad.append(line.rstrip())
-            elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')):
-                if tokens[1] == 'GEOMETRIC':
-                    mixing_style = 'geometric'
-                elif tokens[1] == 'ARITHMETIC':
-                    mixing_style = 'arithmetic'
-                else:
-                    raise Exception("Error: Unrecognized mixing style: " + tokens[1] + ", found here:\n" +
-                                    line)
-            elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')):
-                if tokens[1] != 'GEOMETRIC':
-                    raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" +
-                                    "       This force field simply cannot be used with LAMMPS in a general way.\n" +
-                                    "       One way around this is to manually change the \"epsilonrule\" back to\n" +
-                                    "       GEOMETRIC, and limit the number of atom types considered by this\n" +
-                                    "       program by using the -atoms \"LIST OF ATOMS\" argument,\n" +
-                                    "       to only include the atoms you care about, and then explicitly\n" +
-                                    "       define pair_coeffs for all possible pairs of these atom types.\n" +
-                                    "       If this is a popular force-field, then lobby the LAMMPS developers\n" +
-                                    "       to consider alternate mixing rules.\n\n" +
-                                    "The offending line from the file is line number " + str(iline) + ":\n" +
-                                    line + "\n")
-
-        # Zero-pad the atom2ffid values so that they have the same number
-        # of digits.  This is usually not necessary, but it can be helpful
-        # to remove uncertainty about the meaning of '4*' which could
-        # pattern match with '4', '4L', '47', '47L'...  If you replace '4'
-        # with '04', '04*' becomes distinguishable from '47*'.
-        # This can be useful if you want to augment the force field later,
-        # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA)
-
-        for k in atom2ffid.keys():
-            atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0')
-
-            # Horrible hack:  for LOPLSAA, uncomment the next 3 lines:
-            #ki = atom2ffid[k].find('L')
-            #if ki!=-1:
-            #    atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0')
-
-
-        #sys.stderr.write(" done.\n")
-        #sys.stderr.write("Converting to moltemplate format...\n")
-
-
-        system_is_charged = False
-        for atom_type in atom2charge:
-            if atom2charge[atom_type] != 0.0:
-                system_is_charged = True
-        
-        if system_is_charged:
-            pair_style_name = "lj/cut/coul/long"
-            pair_style_params = "10.0 10.0"
-            kspace_style = "    kspace_style pppm 0.0001\n"
-            pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html"
-        else:
-            pair_style_name = "lj/cut"
-            pair_style_params = "10.0"
-            kspace_style = ""
-            pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html"
-
-        pair_style_command = "    pair_style " + ("hybrid " if use_hybrid else "") + \
-                             pair_style_name + " " + pair_style_params + "\n"
-        
-        sys.stdout.write("# This file was generated automatically using:\n")
-        sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n")
-        if contains_united_atoms:
-            sys.stdout.write("#\n"
-                             "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n"
-                             "#          The hydrogen atoms have been absorbed into the heavy atoms, and the\n"
-                             "#          force-field modified accordingly. Do not mix with ordinary atoms.\n")
-        sys.stdout.write("#\n"
-                         "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n")
-        sys.stdout.write("#          " + special_bonds_command + "\n")
-        sys.stdout.write(
-            "#          (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n")
-        if len(lines_ureybrad) > 0:
-            sys.stdout.write("#\n"
-                             "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n")
-            sys.stdout.write("#             ffid1 ffid2 ffid3    K        r0\n# ")
-            sys.stdout.write("\n# ".join(lines_ureybrad))
-            sys.stdout.write("\n\n")
-        sys.stdout.write("\n\n")
-        sys.stdout.write(ffname + " {\n\n")
-        
-        sys.stdout.write("  # Below we will use lammps \"set\" command to assign atom charges\n"
-                         "  # by atom type.  http://lammps.sandia.gov/doc/set.html\n\n")
-        
-        sys.stdout.write("  write_once(\"In Charges\") {\n")
-        for atype in atom2mass:
-            assert(atype in atom2descr)
-            sys.stdout.write("    set type @atom:" + atype + " charge " + str(atom2charge[atype]) +
-                             "  # \"" + atom2descr[atype] + "\"\n")
-        sys.stdout.write("  } #(end of atom partial charges)\n\n\n")
-        
-        
-        sys.stdout.write("  write_once(\"Data Masses\") {\n")
-        for atype in atom2mass:
-            sys.stdout.write("    @atom:" + atype + " " + str(atom2mass[atype]) + "\n")
-        sys.stdout.write("  } #(end of atom masses)\n\n\n")
-        
-        
-        sys.stdout.write("  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n"
-                         "  #   Each type of atom has a separate ID used for looking up bond parameters\n"
-                         "  #   and a separate ID for looking up 3-body angle interaction parameters\n"
-                         "  #   and a separate ID for looking up 4-body dihedral interaction parameters\n"
-                         "  #   and a separate ID for looking up 4-body improper interaction parameters\n"
-                         #"  #   (This is because there are several different types of sp3 carbon atoms\n"
-                         #"  #   which have the same torsional properties when within an alkane molecule,\n"
-                         #"  #   for example.  If they share the same dihedral-ID, then this frees us\n"
-                         #"  #   from being forced define separate dihedral interaction parameters\n"
-                         #"  #   for all of them.)\n"
-                         "  #   The complete @atom type name includes ALL of these ID numbers.  There's\n"
-                         "  #   no need to force the end-user to type the complete name of each atom.\n"
-                         "  #   The \"replace\" command used below informs moltemplate that the short\n"
-                         "  #   @atom names we have been using abovee are equivalent to the complete\n"
-                         "  #   @atom names used below:\n\n")
-        
-        for atype in atom2ffid:
-            ffid = atype + "_ffid" + atom2ffid[atype]
-            sys.stdout.write("  replace{ @atom:" + atype +
-                             " @atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " }\n")
-        sys.stdout.write("\n\n\n\n")
-        
-        
-        sys.stdout.write("  # --------------- Non-Bonded interactions: ---------------------\n"
-                         "  # " + pair_style_link + "\n"
-                         "  # Syntax:\n"
-                         "  # pair_coeff    AtomType1    AtomType2   " +
-                         ("PairStyleName  " if use_hybrid else "") +
-                         "parameters...\n\n")
-            
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-        for atype in atom2vdw_e:
-            assert(atype in atom2vdw_s)
-            if not (atype in atom2ffid):
-                continue
-        
-            sys.stdout.write("    pair_coeff " +
-                             "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[
-                                 atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " "
-                             "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " +
-                             (pair_style_name if use_hybrid else "") +
-                             " " + str(atom2vdw_e[atype]) +
-                             " " + str(atom2vdw_s[atype]) + "\n")
-        sys.stdout.write("  } #(end of pair_coeffs)\n\n\n\n")
-        
-        
-        sys.stdout.write("  # ------- Bonded Interactions: -------\n"
-                         "  # " + bond_style_link + "\n"
-                         "  # Syntax:  \n"
-                         "  # bond_coeff BondTypeName  " +
-                         ("BondStyleName  " if use_hybrid else "") +
-                         "parameters...\n\n")
-        
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-        for btype in bonds_by_type:
-            ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X"
-            (k, r0) = bonds_by_type[btype]
-            sys.stdout.write("    bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " +
-                             (bond_style_name if use_hybrid else "") +
-                             " " + str(k) + " " + str(r0) + "\n")
-        sys.stdout.write("  } #(end of bond_coeffs)\n\n")
-        
-        sys.stdout.write("  # Rules for assigning bond types by atom type:\n"
-                         "  # BondTypeName       AtomType1         AtomType2\n"
-                         "  #   (* = wildcard)\n\n")
-        
-        sys.stdout.write("  write_once(\"Data Bonds By Type\") {\n")
-        for btype in bonds_by_type:
-            ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X"
-            sys.stdout.write("    @bond:" + ffid1 + "_" + ffid2)
-            ffid1 = "@atom:*_b" + btype[0] + \
-                "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid2 = "@atom:*_b" + btype[1] + \
-                "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*"
-            sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n")
-        sys.stdout.write("  } #(end of bonds by type)\n\n\n\n\n")
-        
-        
-        sys.stdout.write("  # ------- Angle Interactions: -------\n"
-                         "  # " + angle_style_link + "\n"
-                         "  # Syntax:  \n"
-                         "  # angle_coeff AngleTypeName  "+
-                         ("AngleStyleName  " if use_hybrid else "") +
-                         "parameters...\n\n")
-        
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-        for atype in angles_by_type:
-            ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X"
-            (k, angle0) = angles_by_type[atype]
-            sys.stdout.write("    angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " +
-                             (angle_style_name if use_hybrid else "") +
-                             " " + str(k) + " " + str(angle0) + "\n")
-        sys.stdout.write("  } #(end of angle_coeffs)\n\n")
-        
-        
-        sys.stdout.write("  # Rules for creating angle interactions according to atom type:\n"
-                         "  #   AngleTypeName     AtomType1       AtomType2          AtomType3\n"
-                         "  #   (* = wildcard)\n\n")
-        
-        sys.stdout.write("  write_once(\"Data Angles By Type\") {\n")
-        for atype in angles_by_type:
-            ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X"
-            sys.stdout.write("    @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3)
-            ffid1 = "@atom:*_b*_a" + atype[0] + \
-                "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid2 = "@atom:*_b*_a" + atype[1] + \
-                "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid3 = "@atom:*_b*_a" + atype[2] + \
-                "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*"
-            sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n")
-        sys.stdout.write("  } #(end of angles by type)\n\n\n\n\n")
-        
-        
-        sys.stdout.write("  # ----------- Dihedral Interactions: ------------\n"
-                         "  # " + dihedral_style_link + "\n"
-                         "  # Syntax:\n"
-                         "  # dihedral_coeff DihedralTypeName  " +
-                         ("DihedralStyleName  " if use_hybrid else "") +
-                         "parameters...\n\n")
-        
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-        for dtype in dihedrals_by_type:
-            ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X"
-            ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X"
-            sys.stdout.write("    dihedral_coeff @dihedral:" +
-                             ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " +
-                             (dihedral_style_name if use_hybrid else "") +
-                             " ")
-            if dihedral_style_name == 'fourier':
-                # http://lammps.sandia.gov/doc/dihedral_fourier.html
-                (K, n, d) = dihedrals_by_type[dtype]
-                m = len(K)
-                assert((m == len(n)) and (m == len(d)))
-                sys.stdout.write(str(m))
-                for i in range(0, m):
-                    sys.stdout.write(" " + str(K[i]) +
-                                     " " + str(n[i]) + " " + str(d[i]))
-                sys.stdout.write("\n")
-            elif dihedral_style_name == 'opls':
-                # http://lammps.sandia.gov/doc/dihedral_opls.html
-                (K1, K2, K3, K4) = dihedrals_by_type[dtype]
-                sys.stdout.write(str(K1) + " " + str(K2) + " " +
-                                 str(K3) + " " + str(K4) + "\n")
-            else:
-                assert(False)
-        sys.stdout.write("  } #(end of dihedral_coeffs)\n\n")
-        
-        
-        sys.stdout.write("  # Rules for creating dihedral interactions according to atom type:\n"
-                         "  #   DihedralTypeName     AtomType1     AtomType2     AtomType3     AtomType4\n"
-                         "  #   (* = wildcard)\n\n")
-        
-        sys.stdout.write("  write_once(\"Data Dihedrals By Type\") {\n")
-        for dtype in dihedrals_by_type:
-            ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X"
-            ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X"
-            sys.stdout.write("    @dihedral:" +
-                             ffid1 + "_" + ffid2 + "_" +
-                             ffid3 + "_" + ffid4)
-            ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \
-                "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \
-                "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \
-                "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \
-                "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*"
-            
-            sys.stdout.write(" " + ffid1 + " " + ffid2 +
-                             " " + ffid3 + " " + ffid4 + "\n")
-        sys.stdout.write("  } #(end of dihedrals by type)\n\n\n\n\n")
-        
-        
-        sys.stdout.write("  # ---------- Improper Interactions: ----------\n"
-                         "  # " + improper_style_link + "\n"
-                         "  # Syntax:\n"
-                         "  # improper_coeff ImproperTypeName  " +
-                         ("ImproperStyleName  " if use_hybrid else "") +
-                         "parameters\n\n")
-        
-        sys.stdout.write("  write_once(\"In Settings\") {\n")
-        for itype in impropers_by_type:
-            ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X"
-            ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X"
-            (k, angle0) = impropers_by_type[itype]
-            sys.stdout.write("    improper_coeff @improper:" +
-                             ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " +
-                             (improper_style_name if use_hybrid else "") +
-                             " " + str(k) + " " + str(angle0) + "\n")
-        sys.stdout.write("  } #(end of improper_coeffs)\n\n")
-        
-        
-        sys.stdout.write("  # Rules for creating improper interactions according to atom type:\n"
-                         "  #   ImproperTypeName   AtomType1    AtomType2       AtomType3       AtomType4\n"
-                         "  #   (* = wildcard)\n")
-        
-        sys.stdout.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
-        for itype in impropers_by_type:
-            ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X"
-            ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X"
-            ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X"
-            ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X"
-            sys.stdout.write("    @improper:" +
-                             ffid1 + "_" + ffid2 + "_" +
-                             ffid3 + "_" + ffid4)
-            ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*"
-            ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*"
-            sys.stdout.write(" " + ffid1 + " " + ffid2 +
-                             " " + ffid3 + " " + ffid4 + "\n")
-        sys.stdout.write("  } #(end of impropers by type)\n\n\n\n\n")
-        
-        sys.stdout.write("  # --------   (descriptive comment)   --------\n")
-        sys.stdout.write("  # ---- biologically relevant atom types: ----\n  # ")
-        sys.stdout.write("\n  # ".join(lines_biotype))
-        sys.stdout.write("\n  # ----------   (end of comment)   ----------\n")
-        sys.stdout.write("\n\n\n\n")
-        
-        
-        sys.stdout.write("  # LAMMPS supports many different kinds of bonded and non-bonded\n"
-                         "  # interactions which can be selected at run time.  Eventually\n"
-                         "  # we must inform LAMMPS which of them we will need.  We specify\n"
-                         "  # this in the \"In Init\" section: \n\n")
-        
-        sys.stdout.write("  write_once(\"In Init\") {\n")
-        sys.stdout.write("    units real\n")
-        sys.stdout.write("    atom_style full\n")
-        sys.stdout.write("    bond_style " +
-                         ("hybrid " if use_hybrid else "") +
-                         bond_style_name + "\n")
-        sys.stdout.write("    angle_style " +
-                         ("hybrid " if use_hybrid else "") +
-                         angle_style_name + "\n")
-        sys.stdout.write("    dihedral_style " +
-                         ("hybrid " if use_hybrid else "") +
-                         dihedral_style_name + "\n")
-        sys.stdout.write("    improper_style " +
-                         ("hybrid " if use_hybrid else "") +
-                         improper_style_name + "\n")
-        sys.stdout.write(pair_style_command)
-        sys.stdout.write("    pair_modify mix " + mixing_style + "\n")
-        sys.stdout.write("    " + special_bonds_command + "\n")
-        sys.stdout.write(kspace_style)
-        sys.stdout.write("  } #end of init parameters\n\n")
-        
-        sys.stdout.write("  # Note: We use \"hybrid\" styles in case the user later wishes to\n"
-                         "  #       combine the molecules built using this force-field with other\n"
-                         "  #       molecules that use other styles.  (This is not necessarily\n"
-                         "  #       a good idea, but LAMMPS and moltemplate both allow it.)\n"
-                         "  #       For more information:\n"
-                         "  #       http://lammps.sandia.gov/doc/pair_hybrid.html\n"
-                         "  #       http://lammps.sandia.gov/doc/bond_hybrid.html\n"
-                         "  #       http://lammps.sandia.gov/doc/angle_hybrid.html\n"
-                         "  #       http://lammps.sandia.gov/doc/dihedral_hybrid.html\n"
-                         "  #       http://lammps.sandia.gov/doc/improper_hybrid.html\n\n\n")
-        
-        sys.stdout.write("}  # " + ffname + "\n\n")
-        
-        
-        #sys.stderr.write(" done.\n")
-        
-        if filename_in != "":
-            file_in.close()
-    
-    
-    
-        
-    except Exception as err:
-        sys.stderr.write('\n\n' + str(err) + '\n')
-        sys.exit(1)
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt
deleted file mode 100644
index 949a81b1e7..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt
+++ /dev/null
@@ -1,43 +0,0 @@
-# CDlipid is a lipid model from:
-# "Tunable generic model for fluid bilayer membranes"
-# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-# (Author: David Stelter, BU)
-
-CDlipid {
-  # 3-bead model of COOKE, KREMER, DESERNO
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-
-    bond_style      hybrid harmonic fene
-    pair_style      hybrid table linear 600
-    pair_modify     shift yes
-    special_bonds   lj 0.0 1.0 1.0
-
-    neigh_modify    every 1 delay 1
-    neighbor        0.3 bin
-  }
-  write_once("In Settings") {
-    pair_coeff  @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD
-    pair_coeff  @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL
-        # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.)
-    pair_coeff  @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5
-    bond_coeff  @bond:har     harmonic  10.0 4.0
-    bond_coeff  @bond:fene    fene      30.0 1.5 0.0 0.0
-  }
-  write("Data Atoms") {
-    $atom:1  $mol:. @atom:H  0.0   0.00   0.00   2.20
-    $atom:2  $mol:. @atom:T  0.0   0.00   0.00   1.10
-    $atom:3  $mol:. @atom:T  0.0   0.00   0.00   0.00
-  }
-  write("Data Bonds") {
-    $bond:b1    @bond:fene   $atom:1  $atom:2
-    $bond:b2    @bond:fene   $atom:2  $atom:3
-    $bond:b3    @bond:har    $atom:1  $atom:3
-  }
-  write_once("Data Masses") {
-    @atom:H  1.0 ## Head Bead
-    @atom:T  1.0 ## Tail Bead
-  }
-}  # CDlipid
-
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README
deleted file mode 100644
index 6713725d0b..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README
+++ /dev/null
@@ -1,16 +0,0 @@
----Cooke Deserno coarse-grained bilayer model---
-
-This folder contains an lt file for a Cooke-type 3-bead lipid, as described in:
-
-"Tunable generic model for fluid bilayer membranes"
- Cooke IR, Kremer K, Deserno M, Physical Review E, 2005
-
-Due to the form of the forcefield, this requires a 'tabulated potential' style in lammps. This is easily generated using the included python script. Usage as follows:
-
-  gen_potential-cooke.py w_c
-
-where w_c is an optional parameter as described in the original paper (10.1103/PhysRevE.72.011506) with default value of 1.6
-
-This creates the 'tabulated_potential' file which is needed by lammps during the simulation.
-
----
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py
deleted file mode 100755
index 7240296584..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py
+++ /dev/null
@@ -1,144 +0,0 @@
-#!/usr/bin/python2.7
-
-import os,sys
-from fractions import Fraction
-from numpy import *
-
-### PARAMETERS ###
-sigma = 1.00
-epsilon = 1.00
-
-b_hh = 0.95 * sigma
-b_ht = 0.95 * sigma
-b_tt = 1.00 * sigma
-
-r_init = 0.000001
-r_max = sigma * 3.
-r_space = 0.01
-##################
-
-### INPUTS ###
-if len(sys.argv) == 2:
-  w_cut = float(sys.argv[1])
-else:
-  w_cut = 1.6
-# 1.6 seems to be 'good' for vesicles, bilayers 1.4
-##############
-
-def WCA_energy(b, r):
-# Calculate WCA energy
-  E_pot = 0
-  val1 = math.pow((b / r), 12)
-  val2 = -math.pow((b / r), 6)
-  E_pot = 4 * epsilon * (val1 + val2 + 0.25)
-  return E_pot
-
-def WCA_forces(b, r):
-# Calculate WCA forces
-  Force = 0
-  val1 = 24 * math.pow(b, 6) / math.pow(r, 7)
-  val2 = -48 * math.pow(b, 12) / math.pow(r, 13)
-  Force = -(val1 + val2)
-  return Force
-
-def Tail_energy(b, r, r_cut):
-# Calculate extra Tail energy
-  E_pot = 0
-  if (r < r_cut):
-    E_pot = -1 * epsilon
-  else:
-    val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut))
-    E_pot = -1 * epsilon * math.pow(val1, 2)
-  return E_pot
-
-def Tail_forces(b, r, r_cut):
-  Force = 0
-  if (r < r_cut):
-    Force = 0;
-  else:
-    val1 = math.sin((math.pi * (r - r_cut)) / w_cut)
-    Force = -math.pi * val1 / (2 * w_cut)
-  return Force
-
-
-##############
-ofile = open('tabulated_potential.dat', 'w')
-tot_potential_hh = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_ht = zeros((int(r_max / r_space) + 1, 4))
-tot_potential_tt = zeros((int(r_max / r_space) + 1, 4))
-
-# Setup up formatting & distances in all arrays
-for i in range(int(r_max / r_space)+1):
-  tot_potential_hh[:,0][i] = i+1
-  tot_potential_ht[:,0][i] = i+1
-  tot_potential_tt[:,0][i] = i+1
-for i in range(1, int(r_max / r_space)+1):
-  tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space
-  tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space
-  tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space
-tot_potential_hh[:,1][0] = r_init
-tot_potential_ht[:,1][0] = r_init
-tot_potential_tt[:,1][0] = r_init
-
-
-
-ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut)
-num = len(tot_potential_hh[:,0])
-
-### Calcaulte first potential, H-H
-ofile.write("HEAD_HEAD\n")
-r_cut = 2**Fraction('1/6') * b_hh
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i])
-  tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte second potential, H-T
-ofile.write("HEAD_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_ht
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i])
-  tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i])
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i]))
-ofile.write("\n")
-
-
-
-### Calcaulte third potential, T-T
-# Also include extra tail-tail attraction term
-ofile.write("TAIL_TAIL\n")
-r_cut = 2**Fraction('1/6') * b_tt
-rmax = int(r_cut / r_space)
-ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max))
-ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0]))
-
-for i in range(1, rmax+1):
-  tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i])
-  tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i])
-
-max2 = int( (r_cut + w_cut) / r_space)
-for i in range(1, max2+1):
-  tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut)
-  tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut)
-
-for i in range(1, int(r_max / r_space)+1):
-  ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i]))
-ofile.write("\n")
-
-
-sys.exit()
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat
deleted file mode 100644
index cd8dd4db7d..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat
+++ /dev/null
@@ -1,4589 +0,0 @@
-# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc
-
-HEAD_HEAD
-N 301 R 0.000001 3.000000
-
-1 0.000001 0.000000 0.000000
-2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000
-3 0.020000 527695398062100709376.000000 316617238851043104653312.000000
-4 0.030000 4067131343850062336.000000 1626852538346708926464.000000
-5 0.040000 128831883585858496.000000 38649565183436988416.000000
-6 0.050000 8853259488081101.000000 2124782299721489152.000000
-7 0.060000 992951926207085.500000 198590391543644928.000000
-8 0.070000 156158887055179.062500 26770097065977256.000000
-9 0.080000 31453085537227.195312 4717963671829832.000000
-10 0.090000 7653019634383.599609 1020402986772367.875000
-11 0.100000 2161437410283.985352 259372665656012.125000
-12 0.110000 688699846600.110840 75130982888675.812500
-13 0.120000 242418934523.303925 24241942688387.753906
-14 0.130000 92772695554.949768 8563661551482.013672
-15 0.140000 38124343876.568542 3267817639811.164551
-16 0.150000 16658711862.666004 1332707274503.870850
-17 0.160000 7678803441.103481 575916830241.413208
-18 0.170000 3709726886.129636 261867373669.903687
-19 0.180000 1868327898.144181 124558074820.194244
-20 0.190000 976500000.999998 61675657894.736687
-21 0.200000 527649455.864879 31660345589.187614
-22 0.210000 293806260.511241 16789908645.082933
-23 0.220000 168114083.438129 9170566326.526011
-24 0.230000 98610181.495127 5145397135.359623
-25 0.240000 59169165.297856 2958842872.372237
-26 0.250000 36250908.888444 1740332628.538169
-27 0.260000 22640215.252607 1045152619.667436
-28 0.270000 14392928.420337 639854320.962319
-29 0.280000 9301695.744822 398774811.984595
-30 0.290000 6104017.717125 252682276.475626
-31 0.300000 4063098.921872 162604585.395105
-32 0.310000 2740806.847436 106159834.284035
-33 0.320000 1872013.228410 70251804.140783
-34 0.330000 1293637.623279 47082727.461649
-35 0.340000 903822.389327 31933167.708250
-36 0.350000 638028.370186 21902644.696022
-37 0.360000 454806.060338 15182681.781435
-38 0.370000 327194.054124 10630250.689058
-39 0.380000 237443.016602 7513588.353207
-40 0.390000 173734.710287 5358508.469115
-41 0.400000 128115.021129 3854188.581495
-42 0.410000 95175.694590 2794659.517251
-43 0.420000 71203.733281 2042016.387369
-44 0.430000 53626.450912 1503014.644703
-45 0.440000 40645.593596 1114014.575978
-46 0.450000 30993.690585 831193.088925
-47 0.460000 23770.248288 624115.416996
-48 0.470000 18330.617960 471472.559289
-49 0.480000 14209.942248 358228.692769
-50 0.490000 11070.674537 273695.309628
-51 0.500000 8666.076152 210220.029942
-52 0.510000 6814.633252 162286.683398
-53 0.520000 5381.995700 125892.872001
-54 0.530000 4268.136868 98116.253151
-55 0.540000 3398.163685 76810.165684
-56 0.550000 2715.696677 60388.560510
-57 0.560000 2178.071621 47673.030759
-58 0.570000 1752.840750 37783.319810
-59 0.580000 1415.206838 30058.470465
-60 0.590000 1146.130977 23999.705760
-61 0.600000 930.929708 19228.816970
-62 0.610000 758.229563 15457.682582
-63 0.620000 619.184089 12465.822566
-64 0.630000 506.884625 10083.785213
-65 0.640000 415.914818 8180.790148
-66 0.650000 342.012307 6655.493196
-67 0.660000 281.810669 5429.052488
-68 0.670000 232.641766 4439.899069
-69 0.680000 192.383722 3639.775908
-70 0.690000 159.343555 2990.725059
-71 0.700000 132.166200 2462.786676
-72 0.710000 109.763738 2032.234764
-73 0.720000 91.260139 1680.219270
-74 0.730000 75.947974 1391.717054
-75 0.740000 63.254382 1154.718549
-76 0.750000 52.714228 959.594954
-77 0.760000 43.948872 798.604206
-78 0.770000 36.649308 665.504021
-79 0.780000 30.562750 555.247832
-80 0.790000 25.481924 463.745109
-81 0.800000 21.236485 387.671861
-82 0.810000 17.686136 324.320364
-83 0.820000 14.715086 271.479665
-84 0.830000 12.227574 227.340274
-85 0.840000 10.144253 190.417955
-86 0.850000 8.399249 159.492629
-87 0.860000 6.937780 133.559247
-88 0.870000 5.714205 111.788215
-89 0.880000 4.690441 93.493410
-90 0.890000 3.834655 78.106288
-91 0.900000 3.120205 65.154867
-92 0.910000 2.524755 54.246625
-93 0.920000 2.029558 45.054564
-94 0.930000 1.618857 37.305814
-95 0.940000 1.279395 30.772315
-96 0.950000 1.000000 25.263158
-97 0.960000 0.771253 20.618297
-98 0.970000 0.585203 16.703371
-99 0.980000 0.435131 13.405424
-100 0.990000 0.315357 10.629373
-101 1.000000 0.221073 8.295079
-102 1.010000 0.148209 6.334918
-103 1.020000 0.093319 4.691763
-104 1.030000 0.053479 3.317301
-105 1.040000 0.026214 2.170635
-106 1.050000 0.009423 1.217110
-107 1.060000 0.001327 0.427337
-108 1.070000 0.000000 0.000000
-109 1.080000 0.000000 0.000000
-110 1.090000 0.000000 0.000000
-111 1.100000 0.000000 0.000000
-112 1.110000 0.000000 0.000000
-113 1.120000 0.000000 0.000000
-114 1.130000 0.000000 0.000000
-115 1.140000 0.000000 0.000000
-116 1.150000 0.000000 0.000000
-117 1.160000 0.000000 0.000000
-118 1.170000 0.000000 0.000000
-119 1.180000 0.000000 0.000000
-120 1.190000 0.000000 0.000000
-121 1.200000 0.000000 0.000000
-122 1.210000 0.000000 0.000000
-123 1.220000 0.000000 0.000000
-124 1.230000 0.000000 0.000000
-125 1.240000 0.000000 0.000000
-126 1.250000 0.000000 0.000000
-127 1.260000 0.000000 0.000000
-128 1.270000 0.000000 0.000000
-129 1.280000 0.000000 0.000000
-130 1.290000 0.000000 0.000000
-131 1.300000 0.000000 0.000000
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-
-TAIL_TAIL_Wc_1.8
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-74 0.730000 148.225307 2653.826099
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-76 0.750000 103.802544 1840.637693
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-93 0.920000 4.282632 98.883003
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-111 1.100000 -0.983372 1.588095
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-114 1.130000 -0.999957 -0.011481
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-145 1.440000 -0.925159 -0.459257
-146 1.450000 -0.920502 -0.472138
-147 1.460000 -0.915716 -0.484875
-148 1.470000 -0.910805 -0.497464
-149 1.480000 -0.905768 -0.509901
-150 1.490000 -0.900607 -0.522183
-151 1.500000 -0.895325 -0.534306
-152 1.510000 -0.889922 -0.546266
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-154 1.530000 -0.878761 -0.569684
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-156 1.550000 -0.867139 -0.592408
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-158 1.570000 -0.855069 -0.614410
-159 1.580000 -0.848872 -0.625132
-160 1.590000 -0.842567 -0.635663
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-162 1.610000 -0.829648 -0.656142
-163 1.620000 -0.823037 -0.666083
-164 1.630000 -0.816327 -0.675822
-165 1.640000 -0.809521 -0.685354
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-167 1.660000 -0.795628 -0.703790
-168 1.670000 -0.788546 -0.712688
-169 1.680000 -0.781375 -0.721368
-170 1.690000 -0.774119 -0.729829
-171 1.700000 -0.766779 -0.738068
-172 1.710000 -0.759358 -0.746081
-173 1.720000 -0.751858 -0.753868
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-175 1.740000 -0.736631 -0.768750
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-180 1.790000 -0.697341 -0.801819
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-182 1.810000 -0.681188 -0.813351
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-189 1.880000 -0.623045 -0.845828
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-191 1.900000 -0.606056 -0.852807
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-193 1.920000 -0.588939 -0.858748
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-195 1.940000 -0.571714 -0.863642
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-197 1.960000 -0.554401 -0.867484
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-199 1.980000 -0.537021 -0.870269
-200 1.990000 -0.528313 -0.871264
-201 2.000000 -0.519597 -0.871994
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-216 2.150000 -0.389619 -0.851134
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-225 2.240000 -0.314691 -0.810518
-226 2.250000 -0.306614 -0.804750
-227 2.260000 -0.298596 -0.798737
-228 2.270000 -0.290640 -0.792480
-229 2.280000 -0.282748 -0.785982
-230 2.290000 -0.274921 -0.779245
-231 2.300000 -0.267163 -0.772270
-232 2.310000 -0.259477 -0.765061
-233 2.320000 -0.251863 -0.757618
-234 2.330000 -0.244325 -0.749944
-235 2.340000 -0.236865 -0.742042
-236 2.350000 -0.229485 -0.733914
-237 2.360000 -0.222187 -0.725562
-238 2.370000 -0.214974 -0.716989
-239 2.380000 -0.207848 -0.708198
-240 2.390000 -0.200811 -0.699191
-241 2.400000 -0.193865 -0.689971
-242 2.410000 -0.187012 -0.680541
-243 2.420000 -0.180255 -0.670904
-244 2.430000 -0.173595 -0.661062
-245 2.440000 -0.167034 -0.651019
-246 2.450000 -0.160575 -0.640778
-247 2.460000 -0.154220 -0.630342
-248 2.470000 -0.147969 -0.619713
-249 2.480000 -0.141826 -0.608896
-250 2.490000 -0.135792 -0.597893
-251 2.500000 -0.129869 -0.586708
-252 2.510000 -0.124058 -0.575344
-253 2.520000 -0.118362 -0.563805
-254 2.530000 -0.112783 -0.552095
-255 2.540000 -0.107321 -0.540216
-256 2.550000 -0.101979 -0.528173
-257 2.560000 -0.096758 -0.515968
-258 2.570000 -0.091660 -0.503607
-259 2.580000 -0.086686 -0.491092
-260 2.590000 -0.081839 -0.478428
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-262 2.610000 -0.072527 -0.452666
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-266 2.650000 -0.055476 -0.399519
-267 2.660000 -0.051549 -0.385918
-268 2.670000 -0.047758 -0.372199
-269 2.680000 -0.044105 -0.358367
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-271 2.700000 -0.037217 -0.330380
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-274 2.730000 -0.027945 -0.287655
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-276 2.750000 -0.022480 -0.258726
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-283 2.820000 -0.007974 -0.155228
-284 2.830000 -0.006496 -0.140217
-285 2.840000 -0.005170 -0.125164
-286 2.850000 -0.003993 -0.110072
-287 2.860000 -0.002968 -0.094947
-288 2.870000 -0.002095 -0.079793
-289 2.880000 -0.001372 -0.064614
-290 2.890000 -0.000802 -0.049416
-291 2.900000 -0.000384 -0.034203
-292 2.910000 -0.000118 -0.018979
-293 2.920000 -0.000005 -0.003750
-294 2.930000 0.000000 0.000000
-295 2.940000 0.000000 0.000000
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-
diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt
deleted file mode 100644
index d9e367e8ce..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/gaff.lt
+++ /dev/null
@@ -1,11788 +0,0 @@
-#    This is the 1.7 version of GAFF (from AmberTools15), downloaded 2015-8-17.
-# NOTE: Corrections were made to the amberparm2lt.sh converter on 2014-5-19, so
-#    this version of gaff.lt differs from earlier versions using the same source
-####################################################################
-# To use this, LAMMPS currently must be compiled with the USER-MISC package.
-# (Type "make yes-user-misc" into the shell before compiling LAMMPS.)
-####################################################################
-#    This moltemplate (LT) file was generated automatically using
-# amber/amberparm2lt.sh gaff.dat GAFF > gaff.lt
-####################################################################
-#    Background information and usage explanation:
-# This file contanis a list of atom types and rules for generating bonded
-# interactions between these atoms (hopefully) according to AMBER conventions.
-# By using the atom types shown below in your own molecules, bonds and angular 
-# interactions will be automatically generated.
-# AMBER (GAFF) force-field parameters will also be assigned to each angle
-# interaction (according to these atom types).
-# One way to apply the GAFF force field to a particular type of molecule, is
-# to use the "inherits" keyword when you define that molecule.  For example:
-#
-# import("gaff.lt")
-# MoleculeType inherits GAFF {
-#   write_once("Data Atoms") {
-#     $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285
-#     $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382
-#        :       :         :
-#   }
-# }
-#
-#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
-####################################################################
-#    Moltemplate can not assign atom charge.  You must assign atomic
-# charges yourself.  (Moltemplate is only a simple text manipulation tool.
-# You can do this afterwards using commands like "set atom 70 charge -0.212"
-# For details, see http://lammps.sandia.gov/doc/set.html)
-####################################################################
-
-
-
-
-GAFF {
-
-  # ----------------------------------------------------------------------
-  # The basic atom nomenclature and conventions are explained here:
-  #   http://ambermd.org/antechamber/gaff.pdf
-  # For reference, the original gaff.dat file and format documentation are here:
-  #   http://ambermd.org/AmberTools-get.html
-  #   http://ambermd.org/formats.html#parm.dat
-  # ----------------------------------------------------------------------
-
-  write_once("Data Masses") {
-    @atom:c 12.01   # Sp2 C carbonyl group
-    @atom:c1 12.01   # Sp C
-    @atom:c2 12.01   # Sp2 C
-    @atom:c3 12.01   # Sp3 C
-    @atom:ca 12.01   # Sp2 C in pure aromatic systems
-    @atom:cp 12.01   # Head Sp2 C that connect two rings in biphenyl sys.
-    @atom:cq 12.01   # Head Sp2 C that connect two rings in biphenyl sys. identical to cp
-    @atom:cc 12.01   # Sp2 carbons in non-pure aromatic systems
-    @atom:cd 12.01   # Sp2 carbons in non-pure aromatic systems, identical to cc
-    @atom:ce 12.01   # Inner Sp2 carbons in conjugated systems
-    @atom:cf 12.01   # Inner Sp2 carbons in conjugated systems, identical to ce
-    @atom:cg 12.01   # Inner Sp carbons in conjugated systems
-    @atom:ch 12.01   # Inner Sp carbons in conjugated systems, identical to cg
-    @atom:cx 12.01   # Sp3 carbons in triangle systems
-    @atom:cy 12.01   # Sp3 carbons in square systems
-    @atom:cu 12.01   # Sp2 carbons in triangle systems
-    @atom:cv 12.01   # Sp2 carbons in square systems
-    @atom:cz 12.01   # Sp2 carbon in guanidine group
-    @atom:h1 1.008   # H bonded to aliphatic carbon with 1 electrwd. group
-    @atom:h2 1.008   # H bonded to aliphatic carbon with 2 electrwd. group
-    @atom:h3 1.008   # H bonded to aliphatic carbon with 3 electrwd. group
-    @atom:h4 1.008   # H bonded to non-sp3 carbon with 1 electrwd. group
-    @atom:h5 1.008   # H bonded to non-sp3 carbon with 2 electrwd. group
-    @atom:ha 1.008   # H bonded to aromatic carbon
-    @atom:hc 1.008   # H bonded to aliphatic carbon without electrwd. group
-    @atom:hn 1.008   # H bonded to nitrogen atoms
-    @atom:ho 1.008   # Hydroxyl group
-    @atom:hp 1.008   # H bonded to phosphate
-    @atom:hs 1.008   # Hydrogen bonded to sulphur
-    @atom:hw 1.008   # Hydrogen in water
-    @atom:hx 1.008   # H bonded to C next to positively charged group
-    @atom:f 19.00   # Fluorine
-    @atom:cl 35.45   # Chlorine
-    @atom:br 79.90   # Bromine
-    @atom:i 126.9   # Iodine
-    @atom:n 14.01   # Sp2 nitrogen in amide groups
-    @atom:n1 14.01   # Sp N
-    @atom:n2 14.01   # aliphatic Sp2 N with two connected atoms
-    @atom:n3 14.01   # Sp3 N with three connected atoms
-    @atom:n4 14.01   # Sp3 N with four connected atoms
-    @atom:na 14.01   # Sp2 N with three connected atoms
-    @atom:nb 14.01   # Sp2 N in pure aromatic systems
-    @atom:nc 14.01   # Sp2 N in non-pure aromatic systems
-    @atom:nd 14.01   # Sp2 N in non-pure aromatic systems, identical to nc
-    @atom:ne 14.01   # Inner Sp2 N in conjugated systems
-    @atom:nf 14.01   # Inner Sp2 N in conjugated systems, identical to ne
-    @atom:nh 14.01   # Amine N connected one or more aromatic rings
-    @atom:no 14.01   # Nitro N
-    @atom:o 16.00   # Oxygen with one connected atom
-    @atom:oh 16.00   # Oxygen in hydroxyl group
-    @atom:os 16.00   # Ether and ester oxygen
-    @atom:ow 16.00   # Oxygen in water
-    @atom:p2 30.97   # Phosphate with two connected atoms
-    @atom:p3 30.97   # Phosphate with three connected atoms, such as PH3
-    @atom:p4 30.97   # Phosphate with three connected atoms, such as O=P(CH3)2
-    @atom:p5 30.97   # Phosphate with four connected atoms, such as O=P(OH)3
-    @atom:pb 30.97   # Sp2 P in pure aromatic systems
-    @atom:pc 30.97   # Sp2 P in non-pure aromatic systems
-    @atom:pd 30.97   # Sp2 P in non-pure aromatic systems, identical to pc
-    @atom:pe 30.97   # Inner Sp2 P in conjugated systems
-    @atom:pf 30.97   # Inner Sp2 P in conjugated systems, identical to pe
-    @atom:px 30.97   # Special p4 in conjugated systems
-    @atom:py 30.97   # Special p5 in conjugated systems
-    @atom:s 32.06   # S with one connected atom
-    @atom:s2 32.06   # S with two connected atom, involved at least one double bond
-    @atom:s4 32.06   # S with three connected atoms
-    @atom:s6 32.06   # S with four connected atoms
-    @atom:sh 32.06   # Sp3 S connected with hydrogen
-    @atom:ss 32.06   # Sp3 S in thio-ester and thio-ether
-    @atom:sx 32.06   # Special s4 in conjugated systems
-    @atom:sy 32.06   # Special s6 in conjugated systems
-  } # (end of masses)
-
-  write_once("In Settings") {
-    pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 2.47135304412   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.29317330049   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.11499355687   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.51055258772   # Spellmeyer, one electrowithdr. neighbor
-    pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.42146271591   # Spellmeyer, two electrowithdr. neighbor
-    pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953   # Spellmeyer
-    pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.64953278775   # OPLS
-    pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.06907846177   # !Ferguson base pair geom.
-    pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0   # OPLS Jorgensen, JACS,110,(1988),1657
-    pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.06907846177   # same to hs (be careful !)
-    pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.06907846177   # W. Cornell CH3SH --> CH3OH FEP
-    pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0   # OPLS Jorgensen, JACS,110,(1988),1657
-    pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.95997717991   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.95992190115   # OPLS
-    pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.06647338784   # OPLS
-    pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.00001234347   # OPLS ether
-    pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.15075240658   # TIP3P water model
-    pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.39966950842   # cp C DLM 11/2007 well depth from OPLS replacing 0.0860
-    pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.39966950842   # sp2 atom in the middle of C=CD-CD=C
-    pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.39966950842   # OPLS
-    pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.39966950842   # DLM 12/2007 as c1
-    pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.39966950842   # DLM 12/2007 as c1
-    pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
-    pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
-    pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
-    pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.11814551349   # Gough et al. JCC 13,(1992),963.
-    pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.47094140587   # Fox, JPCB,102,8070,(98),flex.mdl CHCl3
-    pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.59923082129   # Junmei, 2010
-    pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.830864488   # Junmei, 2010
-  } # (end of pair_coeffs)
-
-  write_once("In Settings") {
-    bond_coeff @bond:ow-hw harmonic 553.0 0.9572   # TIP3P_Water 1
-    bond_coeff @bond:hw-hw harmonic 553.0 1.5136   # TIP3P_Water 1
-    bond_coeff @bond:br-br harmonic 123.2 2.5420   # SOURCE1 4 0.0000
-    bond_coeff @bond:br-c1 harmonic 352.7 1.7870   # SOURCE2 4 0.0024
-    bond_coeff @bond:br-c2 harmonic 278.7 1.8830   # SOURCE1 31 0.0000
-    bond_coeff @bond:br-c harmonic 240.3 1.9460   # SOURCE2 2 0.0285
-    bond_coeff @bond:br-c3 harmonic 229.5 1.9660   # SOURCE1 100 0.0000
-    bond_coeff @bond:br-ca harmonic 269.6 1.8970   # SOURCE1 127 0.0058
-    bond_coeff @bond:br-cc harmonic 277.6 1.8847   # SOURCE4 39 0.0068
-    bond_coeff @bond:br-cx harmonic 261.4 1.9100   # SOURCE1 8 0.0000
-    bond_coeff @bond:br-i harmonic 142.4 2.6710   # SOURCE1 2 0.0245
-    bond_coeff @bond:br-n1 harmonic 330.4 1.8600   # SOUECE3 1
-    bond_coeff @bond:br-n2 harmonic 219.0 2.0380   # SOURCE3 5 0.1082
-    bond_coeff @bond:br-n harmonic 320.2 1.8730   # SOURCE3 4 0.0046
-    bond_coeff @bond:br-n3 harmonic 265.9 1.9520   # SOURCE3 2 0.0000
-    bond_coeff @bond:br-n4 harmonic 282.4 1.9260   # SOURCE3 3 0.0013
-    bond_coeff @bond:br-na harmonic 237.3 2.0020   # SOURCE3 7 0.2156
-    bond_coeff @bond:br-nh harmonic 270.9 1.9440   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-no harmonic 191.0 2.1010   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-o harmonic 278.9 1.8000   # SOUECE3 1
-    bond_coeff @bond:br-oh harmonic 237.2 1.8660   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-os harmonic 225.6 1.8870   # SOURCE3 2 0.0000
-    bond_coeff @bond:br-p2 harmonic 174.3 2.2100   # SOURCE3 9 0.0510
-    bond_coeff @bond:br-p3 harmonic 167.0 2.2310   # SOURCE3 3 0.0101
-    bond_coeff @bond:br-p4 harmonic 188.8 2.1710   # SOUECE3 1
-    bond_coeff @bond:br-p5 harmonic 179.3 2.1960   # SOURCE3 3 0.0099
-    bond_coeff @bond:br-s harmonic 170.6 2.2200   # SOUECE3 1
-    bond_coeff @bond:br-s4 harmonic 134.3 2.3410   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-s6 harmonic 172.7 2.2140   # SOURCE3 3 0.0443
-    bond_coeff @bond:br-sh harmonic 174.4 2.2090   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-ss harmonic 176.6 2.2030   # SOURCE3 3 0.0035
-    bond_coeff @bond:c1-c1 harmonic 986.2 1.1810   # SOURCE1 265 0.0031
-    bond_coeff @bond:c1-c2 harmonic 625.0 1.3070   # SOURCE1 18 0.0000
-    bond_coeff @bond:c1-c3 harmonic 368.3 1.4700   # SOURCE1 215 0.0017
-    bond_coeff @bond:c1-ca harmonic 404.1 1.4400   # SOUECE3 1
-    bond_coeff @bond:c1-ce harmonic 607.4 1.3153   # SOURCE4 6 0.0086
-    bond_coeff @bond:c1-cg harmonic 845.8 1.2220   # SOURCE3 22 0.0101
-    bond_coeff @bond:c1-ch harmonic 845.8 1.2220   # SOURCE3 22 same_as_c1-cg
-    bond_coeff @bond:c1-cl harmonic 419.7 1.6310   # SOURCE2 6 0.0050
-    bond_coeff @bond:c1-cx harmonic 399.1 1.4440   # SOURCE1 38 0.0000
-    bond_coeff @bond:c1-f harmonic 469.4 1.2700   # SOURCE2 2 0.0085
-    bond_coeff @bond:c1-ha harmonic 375.9 1.0660   # SOURCE3 63 0.0035
-    bond_coeff @bond:c1-hc harmonic 385.6 1.0600   # SOUECE3 1
-    bond_coeff @bond:c1-i harmonic 318.8 1.9890   # SOURCE2 4 0.0032
-    bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380   # SOURCE1 170 0.0055
-    bond_coeff @bond:c1-n2 harmonic 769.8 1.2100   # SOURCE3 5 0.0115
-    bond_coeff @bond:c1-n3 harmonic 409.8 1.3920   # SOURCE2 1 0.0000
-    bond_coeff @bond:c1-n4 harmonic 378.2 1.4170   # SOURCE3 3 0.0032
-    bond_coeff @bond:c1-n harmonic 503.0 1.3300   # SOUECE3 1
-    bond_coeff @bond:c1-na harmonic 452.0 1.3620   # SOURCE3 8 0.0034
-    bond_coeff @bond:c1-ne harmonic 803.3 1.1986   # SOURCE4 10 0.0088
-    bond_coeff @bond:c1-nf harmonic 803.3 1.1986   # SOURCE4 10 same_as_c1-ne
-    bond_coeff @bond:c1-nh harmonic 485.0 1.3408   # SOURCE4 11 0.0037
-    bond_coeff @bond:c1-no harmonic 393.0 1.4050   # SOURCE3 3 0.0005
-    bond_coeff @bond:c1-o harmonic 777.0 1.1660   # SOURCE2 9 0.0052
-    bond_coeff @bond:c1-oh harmonic 435.6 1.3260   # SOURCE3 1 0.0000
-    bond_coeff @bond:c1-os harmonic 437.1 1.3250   # SOURCE3 3 0.0148
-    bond_coeff @bond:c1-p2 harmonic 289.3 1.7700   # SOUECE3 1
-    bond_coeff @bond:c1-p3 harmonic 275.1 1.7900   # SOUECE3 1
-    bond_coeff @bond:c1-p4 harmonic 275.1 1.7900   # SOUECE3 1
-    bond_coeff @bond:c1-p5 harmonic 302.2 1.7530   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-s2 harmonic 410.0 1.5950   # SOURCE3 1 0.0000
-    bond_coeff @bond:c1-s harmonic 371.8 1.6300   # SOURCE1 14 0.0000
-    bond_coeff @bond:c1-s4 harmonic 272.9 1.7460   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-s6 harmonic 290.4 1.7220   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-sh harmonic 324.5 1.6800   # SOUECE3 1
-    bond_coeff @bond:c1-ss harmonic 325.4 1.6790   # SOURCE1 10 0.0000
-    bond_coeff @bond:c2-c2 harmonic 589.7 1.3240   # SOURCE1 974 0.0096
-    bond_coeff @bond:c2-c3 harmonic 328.3 1.5080   # SOURCE1 2536 0.0021
-    bond_coeff @bond:c2-ca harmonic 357.2 1.4800   # SOUECE3 1
-    bond_coeff @bond:c2-cc harmonic 522.6 1.3600   # SOURCE1 771 0.0185
-    bond_coeff @bond:c2-cd harmonic 522.6 1.3600   # SOURCE1 771 0.0185
-    bond_coeff @bond:c2-ce harmonic 560.5 1.3390   # SOURCE3 62 0.0128
-    bond_coeff @bond:c2-cf harmonic 560.5 1.3390   # SOURCE3 62 same_as_c2-ce
-    bond_coeff @bond:c2-cl harmonic 328.8 1.7220   # SOURCE1 163 0.0098
-    bond_coeff @bond:c2-cu harmonic 573.9 1.3320   # SOURCE2 1 0.0000
-    bond_coeff @bond:c2-cx harmonic 353.3 1.4836   # SOURCE4 26 0.0064
-    bond_coeff @bond:c2-cy harmonic 331.7 1.5046   # SOURCE4 9 0.0053
-    bond_coeff @bond:c2-f harmonic 368.7 1.3400   # SOURCE1 34 0.0000
-    bond_coeff @bond:c2-h4 harmonic 348.6 1.0840   # SOURCE3 40 0.0058
-    bond_coeff @bond:c2-h5 harmonic 338.0 1.0915   # SOURCE4 42 0.0017
-    bond_coeff @bond:c2-ha harmonic 344.3 1.0870   # SOURCE3 797 0.0046
-    bond_coeff @bond:c2-hc harmonic 344.3 1.0870   # SOURCE3 789 0.0046
-    bond_coeff @bond:c2-hx harmonic 350.1 1.0830   # SOURCE3 3 0.0008
-    bond_coeff @bond:c2-i harmonic 223.2 2.1530   # SOURCE3 2 0.0000
-    bond_coeff @bond:c2-n1 harmonic 546.0 1.3060   # SOURCE3 4 0.0161
-    bond_coeff @bond:c2-n2 harmonic 581.1 1.2880   # SOURCE1 103 0.0100
-    bond_coeff @bond:c2-n3 harmonic 486.3 1.3400   # SOUECE3 1
-    bond_coeff @bond:c2-n harmonic 390.5 1.4070   # SOURCE3 9 0.0124
-    bond_coeff @bond:c2-n4 harmonic 309.1 1.4820   # SOURCE3 5 0.0064
-    bond_coeff @bond:c2-na harmonic 411.1 1.3910   # SOURCE3 31 0.0289
-    bond_coeff @bond:c2-nc harmonic 533.0 1.3130   # SOURCE1 99 0.0095
-    bond_coeff @bond:c2-nd harmonic 533.0 1.3130   # SOURCE1 99 same_as_c2-nc
-    bond_coeff @bond:c2-ne harmonic 597.7 1.2800   # SOURCE3 37 0.0110
-    bond_coeff @bond:c2-nf harmonic 597.7 1.2800   # SOURCE3 37 same_as_c2-ne
-    bond_coeff @bond:c2-nh harmonic 462.6 1.3550   # SOURCE3 38 0.0413
-    bond_coeff @bond:c2-no harmonic 345.6 1.4457   # SOURCE4 7 0.0087
-    bond_coeff @bond:c2-o harmonic 623.6 1.2244   # SOURCE4 15 0.0036
-    bond_coeff @bond:c2-oh harmonic 425.4 1.3330   # SOURCE1 53 0.0000
-    bond_coeff @bond:c2-os harmonic 392.6 1.3570   # SOURCE1 315 0.0097
-    bond_coeff @bond:c2-p2 harmonic 375.9 1.6700   # SOURCE3 62 0.0147
-    bond_coeff @bond:c2-p3 harmonic 246.6 1.8340   # SOURCE3 5 0.0042
-    bond_coeff @bond:c2-p4 harmonic 254.0 1.8220   # SOUECE3 1
-    bond_coeff @bond:c2-p5 harmonic 228.2 1.8658   # SOURCE4 5 0.0025
-    bond_coeff @bond:c2-pe harmonic 355.3 1.6910   # SOURCE3 52 0.0542
-    bond_coeff @bond:c2-pf harmonic 355.3 1.6910   # SOURCE3 52 same_as_c2-pe
-    bond_coeff @bond:c2-s2 harmonic 393.1 1.6100   # SOURCE2 1 0.0000
-    bond_coeff @bond:c2-s harmonic 281.5 1.7340   # SOURCE3 4 0.0034
-    bond_coeff @bond:c2-s4 harmonic 263.2 1.7600   # SOUECE3 1
-    bond_coeff @bond:c2-s6 harmonic 263.2 1.7600   # SOUECE3 1
-    bond_coeff @bond:c2-sh harmonic 252.0 1.7771   # SOURCE4 5 0.0037
-    bond_coeff @bond:c2-ss harmonic 280.0 1.7360   # SOURCE1 209 0.0155
-    bond_coeff @bond:c3-c3 harmonic 303.1 1.5350   # SOURCE1 14664 0.0048
-    bond_coeff @bond:c3-ca harmonic 323.5 1.5130   # SOURCE1 1813 0.0000
-    bond_coeff @bond:c3-cc harmonic 337.3 1.4990   # SOURCE3 50 0.0096
-    bond_coeff @bond:c3-cd harmonic 337.3 1.4990   # SOURCE3 50 0.0096
-    bond_coeff @bond:c3-ce harmonic 331.3 1.5050   # SOURCE3 9 0.0024
-    bond_coeff @bond:c3-cf harmonic 331.3 1.5050   # SOURCE3 9 same_as_c3-ce
-    bond_coeff @bond:c3-cl harmonic 279.0 1.7860   # SOURCE1 267 0.0194
-    bond_coeff @bond:c3-cu harmonic 359.4 1.4780   # SOURCE1 7 0.0000
-    bond_coeff @bond:c3-cv harmonic 347.6 1.4890   # SOURCE1 11 0.0000
-    bond_coeff @bond:c3-cx harmonic 322.5 1.5140   # SOURCE1 712 0.0045
-    bond_coeff @bond:c3-cy harmonic 308.5 1.5290   # SOURCE1 376 0.0000
-    bond_coeff @bond:c3-f harmonic 363.8 1.3440   # SOURCE1 617 0.0281
-    bond_coeff @bond:c3-h1 harmonic 335.9 1.0930   # SOURCE3 2175 0.0082
-    bond_coeff @bond:c3-h2 harmonic 326.4 1.1000   # SOURCE3 66 0.0280
-    bond_coeff @bond:c3-h3 harmonic 333.4 1.0948   # SOURCE4 25 0.0026
-    bond_coeff @bond:c3-hc harmonic 337.3 1.0920   # SOURCE3 2815 0.0059
-    bond_coeff @bond:c3-hx harmonic 338.7 1.0910   # SOURCE3 146 0.0066
-    bond_coeff @bond:c3-i harmonic 219.1 2.1620   # SOURCE1 15 0.0000
-    bond_coeff @bond:c3-n1 harmonic 325.1 1.4700   # SOURCE3 0
-    bond_coeff @bond:c3-n2 harmonic 313.8 1.4770   # SOURCE1 129 0.0138
-    bond_coeff @bond:c3-n harmonic 330.6 1.4600   # SOURCE1 187 0.0079
-    bond_coeff @bond:c3-n3 harmonic 320.6 1.4700   # SOURCE1 1678 0.0017
-    bond_coeff @bond:c3-n4 harmonic 293.6 1.4990   # SOURCE1 1370 0.0000
-    bond_coeff @bond:c3-na harmonic 334.7 1.4560   # SOURCE3 23 0.0119
-    bond_coeff @bond:c3-nc harmonic 334.7 1.4560   # SOURCE3 9 0.0109
-    bond_coeff @bond:c3-nd harmonic 334.7 1.4560   # SOURCE3 9 same_as_c3-nc
-    bond_coeff @bond:c3-nh harmonic 332.7 1.4580   # SOURCE3 27 0.0085
-    bond_coeff @bond:c3-no harmonic 265.4 1.5330   # SOURCE1 83 0.0212
-    bond_coeff @bond:c3-o harmonic 449.9 1.3165   # SOURCE4 8 0.0193
-    bond_coeff @bond:c3-oh harmonic 314.1 1.4260   # SOURCE1 914 0.0129
-    bond_coeff @bond:c3-os harmonic 301.5 1.4390   # SOURCE1 3123 0.0126
-    bond_coeff @bond:c3-p2 harmonic 234.3 1.8550   # SOURCE3 9 0.0125
-    bond_coeff @bond:c3-p3 harmonic 240.6 1.8440   # SOURCE3 109 0.0107
-    bond_coeff @bond:c3-p4 harmonic 247.2 1.8330   # SOURCE3 29 0.0138
-    bond_coeff @bond:c3-p5 harmonic 259.7 1.8130   # SOURCE1 84 0.0000
-    bond_coeff @bond:c3-px harmonic 252.7 1.8240   # SOURCE3 28 0.0098
-    bond_coeff @bond:c3-py harmonic 259.7 1.8130   # SOURCE3 13 0.0163
-    bond_coeff @bond:c3-s harmonic 212.9 1.8450   # SOURCE3 4 0.0185
-    bond_coeff @bond:c3-s4 harmonic 233.8 1.8070   # SOURCE1 139 0.0023
-    bond_coeff @bond:c3-s6 harmonic 254.0 1.7740   # SOURCE1 118 0.0103
-    bond_coeff @bond:c3-sh harmonic 225.3 1.8220   # SOURCE3 12 0.0051
-    bond_coeff @bond:c3-ss harmonic 225.8 1.8210   # SOURCE1 358 0.0075
-    bond_coeff @bond:c3-sx harmonic 232.6 1.8090   # SOURCE3 30 0.0067
-    bond_coeff @bond:c3-sy harmonic 248.9 1.7820   # SOURCE3 31 0.0039
-    bond_coeff @bond:ca-ca harmonic 478.4 1.3870   # SOURCE1 6228 0.0147
-    bond_coeff @bond:ca-cc harmonic 411.7 1.4340   # SOURCE1 80 0.0000
-    bond_coeff @bond:ca-cd harmonic 411.7 1.4340   # SOURCE1 80 0.0000
-    bond_coeff @bond:ca-ce harmonic 366.0 1.4720   # SOURCE1 71 0.0030
-    bond_coeff @bond:ca-cf harmonic 366.0 1.4720   # SOURCE1 71 0.0030
-    bond_coeff @bond:ca-cg harmonic 406.6 1.4380   # SOURCE1 71 0.0045
-    bond_coeff @bond:ca-ch harmonic 406.6 1.4380   # SOURCE1 71 0.0045
-    bond_coeff @bond:ca-cl harmonic 322.8 1.7290   # SOURCE1 704 0.0095
-    bond_coeff @bond:ca-cp harmonic 461.8 1.3980   # CORR 28
-    bond_coeff @bond:ca-cq harmonic 461.8 1.3980   # CORR 28
-    bond_coeff @bond:ca-cx harmonic 350.8 1.4860   # SOURCE1 98 0.0118
-    bond_coeff @bond:ca-cy harmonic 323.0 1.5135   # SOURCE4 8 0.0043
-    bond_coeff @bond:ca-f harmonic 363.8 1.3440   # SOURCE1 205 0.0089
-    bond_coeff @bond:ca-h4 harmonic 342.9 1.0880   # SOURCE3 57 0.0026
-    bond_coeff @bond:ca-h5 harmonic 347.2 1.0850   # SOURCE3 15 0.0048
-    bond_coeff @bond:ca-ha harmonic 344.3 1.0870   # SOURCE3 1496 0.0045
-    bond_coeff @bond:ca-i harmonic 252.4 2.0950   # SOURCE1 51 0.0000
-    bond_coeff @bond:ca-n1 harmonic 398.1 1.4000   # SOURCE3 0
-    bond_coeff @bond:ca-n2 harmonic 551.6 1.3030   # SOURCE4 7 0.0058
-    bond_coeff @bond:ca-n harmonic 372.3 1.4220   # SOURCE3 9 0.0098
-    bond_coeff @bond:ca-n4 harmonic 325.6 1.4650   # SOURCE1 23 0.0000
-    bond_coeff @bond:ca-na harmonic 470.3 1.3500   # SOURCE1 150 0.0103
-    bond_coeff @bond:ca-nb harmonic 483.1 1.3420   # SOURCE3 104 0.0076
-    bond_coeff @bond:ca-nc harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
-    bond_coeff @bond:ca-nd harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
-    bond_coeff @bond:ca-ne harmonic 361.8 1.4310   # SOURCE1 52 0.0000
-    bond_coeff @bond:ca-nf harmonic 361.8 1.4310   # SOURCE1 52 0.0000
-    bond_coeff @bond:ca-nh harmonic 449.0 1.3640   # SOURCE1 137 0.0085
-    bond_coeff @bond:ca-no harmonic 322.6 1.4680   # SOURCE1 556 0.0000
-    bond_coeff @bond:ca-o harmonic 610.0 1.2304   # SOURCE4 5 0.0026
-    bond_coeff @bond:ca-oh harmonic 386.1 1.3620   # SOURCE1 551 0.0000
-    bond_coeff @bond:ca-os harmonic 372.4 1.3730   # SOURCE1 1092 0.0071
-    bond_coeff @bond:ca-p2 harmonic 243.0 1.8400   # SOUECE3 1
-    bond_coeff @bond:ca-p3 harmonic 252.7 1.8240   # SOURCE1 145 0.0187
-    bond_coeff @bond:ca-p4 harmonic 264.3 1.8060   # SOUECE3 1
-    bond_coeff @bond:ca-p5 harmonic 271.6 1.7950   # SOURCE1 571 0.0028
-    bond_coeff @bond:ca-pe harmonic 249.6 1.8290   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-pf harmonic 249.6 1.8290   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-px harmonic 252.1 1.8250   # SOURCE3 5 0.0168
-    bond_coeff @bond:ca-py harmonic 268.3 1.7999   # SOURCE4 5 0.0072
-    bond_coeff @bond:ca-s harmonic 277.9 1.7390   # SOURCE3 2 0.0000
-    bond_coeff @bond:ca-s4 harmonic 245.2 1.7880   # SOURCE1 51 0.0048
-    bond_coeff @bond:ca-s6 harmonic 263.9 1.7590   # SOURCE1 229 0.0036
-    bond_coeff @bond:ca-sh harmonic 251.3 1.7783   # SOURCE4 12 0.0041
-    bond_coeff @bond:ca-ss harmonic 256.6 1.7700   # SOURCE1 297 0.0041
-    bond_coeff @bond:ca-sx harmonic 223.5 1.8252   # SOURCE4 24 0.0032
-    bond_coeff @bond:ca-sy harmonic 247.7 1.7840   # SOURCE3 13 0.0094
-    bond_coeff @bond:c-c1 harmonic 379.8 1.4600   # SOUECE3 1
-    bond_coeff @bond:c-c2 harmonic 449.9 1.4060   # SOURCE3 2 0.0370
-    bond_coeff @bond:c-c harmonic 290.1 1.5500   # SOURCE1 31 0.0100
-    bond_coeff @bond:c-c3 harmonic 328.3 1.5080   # SOURCE1 2949 0.0060
-    bond_coeff @bond:c-ca harmonic 349.7 1.4870   # SOURCE1 480 0.0055
-    bond_coeff @bond:c-cc harmonic 377.4 1.4620   # SOURCE3 132 0.0210
-    bond_coeff @bond:cc-cc harmonic 418.3 1.4290   # SOURCE1 740 0.0069
-    bond_coeff @bond:cc-cd harmonic 504.0 1.3710   # SOURCE3 523 0.0217
-    bond_coeff @bond:cc-ce harmonic 387.9 1.4532   # CORR 249
-    bond_coeff @bond:cc-cf harmonic 511.3 1.3666   # CORR 70
-    bond_coeff @bond:cc-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cc-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cc-cl harmonic 317.1 1.7359   # CORR 66
-    bond_coeff @bond:cc-cx harmonic 366.6 1.4715   # CORR 24
-    bond_coeff @bond:c-cd harmonic 377.4 1.4620   # SOURCE3 132 0.0210
-    bond_coeff @bond:c-ce harmonic 363.8 1.4740   # SOURCE1 601 0.0105
-    bond_coeff @bond:c-cf harmonic 363.8 1.4740   # SOURCE1 601 0.0105
-    bond_coeff @bond:cc-f harmonic 368.6 1.3401   # SOURCE4 24 0.0034
-    bond_coeff @bond:c-cg harmonic 389.3 1.4520   # SOURCE3 2 0.0000
-    bond_coeff @bond:c-ch harmonic 389.3 1.4520   # SOURCE3 2 same_as_c-cg
-    bond_coeff @bond:cc-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
-    bond_coeff @bond:cc-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
-    bond_coeff @bond:cc-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
-    bond_coeff @bond:c-cl harmonic 293.5 1.7660   # SOURCE3 6 0.0250
-    bond_coeff @bond:cc-n2 harmonic 573.8 1.2917   # CORR 81
-    bond_coeff @bond:cc-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
-    bond_coeff @bond:cc-n4 harmonic 299.0 1.4930   # SOURCE4 7 0.0148
-    bond_coeff @bond:cc-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
-    bond_coeff @bond:cc-nc harmonic 431.6 1.3760   # SOURCE1 88 0.0000
-    bond_coeff @bond:cc-nd harmonic 494.6 1.3350   # SOURCE3 203 0.0239
-    bond_coeff @bond:cc-ne harmonic 427.4 1.3790   # SOURCE4 30 0.0126
-    bond_coeff @bond:cc-nf harmonic 565.4 1.2960   # CORR 23
-    bond_coeff @bond:cc-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
-    bond_coeff @bond:cc-no harmonic 367.4 1.4262   # SOURCE4 133 0.0061
-    bond_coeff @bond:cc-oh harmonic 408.5 1.3451   # CORR 121
-    bond_coeff @bond:cc-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
-    bond_coeff @bond:cc-pd harmonic 318.2 1.7330   # SOURCE3 84 0.0161
-    bond_coeff @bond:cc-sh harmonic 257.9 1.7681   # SOURCE4 8 0.0027
-    bond_coeff @bond:cc-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
-    bond_coeff @bond:cc-sx harmonic 231.3 1.8113   # SOURCE4 16 0.0050
-    bond_coeff @bond:cc-sy harmonic 248.1 1.7834   # CORR 55
-    bond_coeff @bond:c-cu harmonic 441.4 1.4120   # SOURCE2 1 0.0000
-    bond_coeff @bond:c-cx harmonic 350.8 1.4860   # SOURCE1 105 0.0000
-    bond_coeff @bond:c-cy harmonic 308.5 1.5290   # SOURCE1 18 0.0000
-    bond_coeff @bond:cd-cd harmonic 418.3 1.4290   # SOURCE1 740 0.0069
-    bond_coeff @bond:cd-ce harmonic 511.3 1.3666   # CORR 70
-    bond_coeff @bond:cd-cf harmonic 387.9 1.4532   # CORR 249
-    bond_coeff @bond:cd-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cd-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cd-cl harmonic 317.1 1.7359   # CORR 66
-    bond_coeff @bond:cd-cx harmonic 366.6 1.4715   # CORR 24
-    bond_coeff @bond:cd-cy harmonic 330.9 1.5054   # SOURCE4 10 0.0008
-    bond_coeff @bond:cd-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
-    bond_coeff @bond:cd-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
-    bond_coeff @bond:cd-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
-    bond_coeff @bond:cd-n2 harmonic 573.8 1.2917   # CORR 81
-    bond_coeff @bond:cd-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
-    bond_coeff @bond:cd-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
-    bond_coeff @bond:cd-nc harmonic 494.6 1.3350   # SOURCE3 203 0.0239
-    bond_coeff @bond:cd-nd harmonic 431.6 1.3760   # SOURCE1 88 0.0000
-    bond_coeff @bond:cd-ne harmonic 565.4 1.2960   # CORR 23
-    bond_coeff @bond:cd-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
-    bond_coeff @bond:cd-oh harmonic 408.5 1.3451   # CORR 121
-    bond_coeff @bond:cd-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
-    bond_coeff @bond:cd-pc harmonic 318.2 1.7330   # SOURCE3 84 same_as_cc-pd
-    bond_coeff @bond:cd-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
-    bond_coeff @bond:cd-sy harmonic 248.1 1.7834   # CORR 55
-    bond_coeff @bond:ce-ce harmonic 390.5 1.4510   # SOURCE1 66 0.0060
-    bond_coeff @bond:ce-cf harmonic 562.4 1.3380   # SOURCE1 543 0.0045
-    bond_coeff @bond:ce-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:ce-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:ce-cl harmonic 292.6 1.7671   # SOURCE4 24 0.0062
-    bond_coeff @bond:ce-cx harmonic 337.0 1.4993   # SOURCE4 5 0.0066
-    bond_coeff @bond:ce-cy harmonic 323.0 1.5135   # SOURCE4 17 0.0024
-    bond_coeff @bond:ce-h4 harmonic 337.4 1.0919   # CORR 144
-    bond_coeff @bond:ce-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
-    bond_coeff @bond:ce-n1 harmonic 536.1 1.3113   # CORR 13
-    bond_coeff @bond:ce-n2 harmonic 599.8 1.2790   # SOURCE1 75 0.0000
-    bond_coeff @bond:ce-n harmonic 368.9 1.4249   # CORR 136
-    bond_coeff @bond:ce-na harmonic 373.8 1.4207   # SOURCE4 5 0.0051
-    bond_coeff @bond:ce-ne harmonic 381.8 1.4140   # SOURCE3 7 0.0103
-    bond_coeff @bond:ce-nf harmonic 574.0 1.2916   # CORR 42
-    bond_coeff @bond:ce-nh harmonic 412.3 1.3901   # CORR 168
-    bond_coeff @bond:ce-oh harmonic 402.9 1.3493   # CORR 37
-    bond_coeff @bond:ce-os harmonic 372.8 1.3727   # CORR 45
-    bond_coeff @bond:ce-p2 harmonic 259.1 1.8140   # SOUECE3 1
-    bond_coeff @bond:ce-pe harmonic 256.5 1.8180   # SOURCE3 8 0.0108
-    bond_coeff @bond:ce-px harmonic 254.6 1.8210   # SOURCE3 6 0.0046
-    bond_coeff @bond:ce-py harmonic 272.3 1.7940   # SOURCE3 5 0.0045
-    bond_coeff @bond:ce-s harmonic 324.5 1.6800   # SOUECE3 1
-    bond_coeff @bond:ce-ss harmonic 243.6 1.7906   # SOURCE4 10 0.0064
-    bond_coeff @bond:ce-sx harmonic 239.7 1.7970   # SOURCE3 5 0.0082
-    bond_coeff @bond:ce-sy harmonic 248.9 1.7820   # SOURCE3 5 0.0114
-    bond_coeff @bond:c-f harmonic 387.9 1.3250   # SOURCE2 6 0.0147
-    bond_coeff @bond:cf-cf harmonic 390.5 1.4510   # SOURCE1 66 0.0060
-    bond_coeff @bond:cf-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:cf-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:cf-h4 harmonic 337.4 1.0919   # CORR 144
-    bond_coeff @bond:cf-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
-    bond_coeff @bond:cf-n1 harmonic 536.1 1.3113   # CORR 13
-    bond_coeff @bond:cf-n2 harmonic 599.8 1.2790   # SOURCE1 75 same_as_ce-n2
-    bond_coeff @bond:cf-n harmonic 368.9 1.4249   # CORR 136
-    bond_coeff @bond:cf-ne harmonic 574.0 1.2916   # CORR 42
-    bond_coeff @bond:cf-nf harmonic 381.8 1.4140   # SOURCE3 7 same_as_ce-ne
-    bond_coeff @bond:cf-nh harmonic 412.3 1.3901   # CORR 168
-    bond_coeff @bond:cf-oh harmonic 402.9 1.3493   # CORR 37
-    bond_coeff @bond:cf-os harmonic 372.8 1.3727   # CORR 45
-    bond_coeff @bond:cf-p2 harmonic 259.1 1.8140   # SOUECE3 1 same_as_ce-p2
-    bond_coeff @bond:cf-pf harmonic 256.5 1.8180   # SOURCE3 8 same_as_ce-pe
-    bond_coeff @bond:cf-px harmonic 254.6 1.8210   # SOURCE3 6 same_as_ce-px
-    bond_coeff @bond:cf-py harmonic 272.3 1.7940   # SOURCE3 5 same_as_ce-py
-    bond_coeff @bond:cf-s harmonic 324.5 1.6800   # SOUECE3 1 same_as_ce-s
-    bond_coeff @bond:cf-sx harmonic 239.7 1.7970   # SOURCE3 5 same_as_ce-sx
-    bond_coeff @bond:cf-sy harmonic 248.9 1.7820   # SOURCE3 5 same_as_ce-sy
-    bond_coeff @bond:cg-cg harmonic 494.2 1.3770   # SOURCE1 42 0.0000
-    bond_coeff @bond:cg-ch harmonic 949.5 1.1910   # SOURCE1 80 0.0015
-    bond_coeff @bond:cg-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
-    bond_coeff @bond:cg-ne harmonic 509.5 1.3262   # SOURCE4 17 0.0009
-    bond_coeff @bond:cg-pe harmonic 429.8 1.6210   # SOURCE3 11 0.2008
-    bond_coeff @bond:c-h4 harmonic 310.5 1.1123   # SOURCE4 125 0.0023
-    bond_coeff @bond:c-h5 harmonic 319.4 1.1053   # SOURCE4 42 0.0028
-    bond_coeff @bond:c-ha harmonic 325.1 1.1010   # SOURCE3 53 0.0102
-    bond_coeff @bond:ch-ch harmonic 494.2 1.3770   # SOURCE1 42 0.0000
-    bond_coeff @bond:ch-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
-    bond_coeff @bond:ch-nf harmonic 509.5 1.3262   # SOURCE4 17 same_as_cg-ne
-    bond_coeff @bond:ch-pf harmonic 429.8 1.6210   # SOURCE3 11 same_as_cg-pe
-    bond_coeff @bond:c-i harmonic 198.9 2.2090   # SOURCE3 4 0.0365
-    bond_coeff @bond:cl-cl harmonic 143.3 2.2670   # SOURCE1 2 0.0395
-    bond_coeff @bond:cl-cx harmonic 301.8 1.7550   # SOURCE1 64 0.0000
-    bond_coeff @bond:cl-cy harmonic 292.0 1.7680   # SOURCE2 2 0.0070
-    bond_coeff @bond:cl-f harmonic 298.6 1.6480   # SOURCE2 2 0.0500
-    bond_coeff @bond:cl-i harmonic 163.5 2.5500   # SOURCE1 6 0.0893
-    bond_coeff @bond:cl-n1 harmonic 431.6 1.6300   # SOUECE3 1
-    bond_coeff @bond:cl-n2 harmonic 263.4 1.8190   # SOURCE3 6 0.1020
-    bond_coeff @bond:cl-n3 harmonic 290.4 1.7800   # SOURCE4 5 0.0021
-    bond_coeff @bond:cl-n harmonic 344.2 1.7140   # SOURCE4 5 0.0005
-    bond_coeff @bond:cl-n4 harmonic 311.1 1.7530   # SOURCE3 4 0.0098
-    bond_coeff @bond:cl-na harmonic 253.2 1.8350   # SOURCE3 7 0.2083
-    bond_coeff @bond:cl-nh harmonic 303.2 1.7630   # SOURCE3 1 0.0000
-    bond_coeff @bond:cl-no harmonic 250.1 1.8400   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-o harmonic 557.6 1.4830   # SOURCE3 4 0.0000
-    bond_coeff @bond:cl-oh harmonic 309.7 1.6900   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-os harmonic 278.8 1.7300   # SOURCE3 4 0.0000
-    bond_coeff @bond:cl-p2 harmonic 217.5 2.0700   # SOURCE3 6 0.0108
-    bond_coeff @bond:cl-p3 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-p4 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-p5 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-pb harmonic 255.6 1.9970   # SOURCE1 46 0.0000
-    bond_coeff @bond:cl-s harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-s2 harmonic 172.7 2.1610   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-s4 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-s6 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sh harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-ss harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sx harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sy harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:c-n2 harmonic 374.6 1.4200   # SOUECE3 1
-    bond_coeff @bond:c-n4 harmonic 255.5 1.5460   # SOURCE3 4 0.0388
-    bond_coeff @bond:c-n harmonic 478.2 1.3450   # SOURCE1 1235 0.0215
-    bond_coeff @bond:c-nc harmonic 412.1 1.3906   # CORR 124
-    bond_coeff @bond:c-nd harmonic 412.1 1.3906   # CORR 124
-    bond_coeff @bond:c-ne harmonic 408.2 1.3932   # CORR 52
-    bond_coeff @bond:c-nf harmonic 408.2 1.3932   # CORR 52
-    bond_coeff @bond:c-no harmonic 260.1 1.5400   # SOUECE3 1
-    bond_coeff @bond:c-o harmonic 648.0 1.2140   # SOURCE1 3682 0.0165
-    bond_coeff @bond:c-oh harmonic 466.4 1.3060   # SOURCE1 271 0.0041
-    bond_coeff @bond:c-os harmonic 411.3 1.3430   # SOURCE1 1044 0.0171
-    bond_coeff @bond:c-p2 harmonic 210.3 1.9000   # SOUECE3 1
-    bond_coeff @bond:c-p3 harmonic 219.0 1.8830   # SOURCE3 6 0.0129
-    bond_coeff @bond:c-p4 harmonic 220.6 1.8800   # SOUECE3 1
-    bond_coeff @bond:c-p5 harmonic 219.8 1.8815   # SOURCE4 11 0.0078
-    bond_coeff @bond:cp-cp harmonic 346.5 1.4900   # SOURCE1 242 0.0010
-    bond_coeff @bond:cp-cq harmonic 419.3 1.4282   # SOURCE4 7 0.0034
-    bond_coeff @bond:c-pe harmonic 204.9 1.9110   # SOURCE3 3 0.0025
-    bond_coeff @bond:c-pf harmonic 204.9 1.9110   # SOURCE3 3 same_as_c-pe
-    bond_coeff @bond:cp-na harmonic 420.5 1.3840   # SOURCE4 7 0.0181
-    bond_coeff @bond:cp-nb harmonic 486.7 1.3398   # SOURCE4 70 0.0062
-    bond_coeff @bond:c-px harmonic 208.3 1.9040   # SOURCE3 1 0.0000
-    bond_coeff @bond:c-py harmonic 227.6 1.8670   # SOURCE3 6 0.0199
-    bond_coeff @bond:cq-cq harmonic 346.5 1.4900   # SOURCE1 242 0.0010
-    bond_coeff @bond:c-s harmonic 328.9 1.6750   # SOURCE1 401 0.0128
-    bond_coeff @bond:c-s4 harmonic 200.4 1.8700   # SOUECE3 1
-    bond_coeff @bond:c-s6 harmonic 200.4 1.8700   # SOUECE3 1
-    bond_coeff @bond:c-sh harmonic 249.6 1.7810   # SOURCE3 6 0.0171
-    bond_coeff @bond:c-ss harmonic 261.9 1.7620   # SOURCE1 20 0.0000
-    bond_coeff @bond:c-sx harmonic 193.3 1.8850   # SOURCE3 5 0.0088
-    bond_coeff @bond:c-sy harmonic 202.8 1.8650   # SOURCE3 5 0.0085
-    bond_coeff @bond:cu-cu harmonic 653.7 1.2940   # SOURCE1 10 0.0000
-    bond_coeff @bond:cu-cx harmonic 327.3 1.5090   # SOURCE1 20 0.0000
-    bond_coeff @bond:cu-ha harmonic 353.0 1.0810   # SOURCE2 3 0.0111
-    bond_coeff @bond:cv-cv harmonic 568.1 1.3350   # SOURCE1 25 0.0000
-    bond_coeff @bond:cv-cy harmonic 323.5 1.5130   # SOURCE1 50 0.0000
-    bond_coeff @bond:cv-ha harmonic 344.3 1.0870   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-cv harmonic 328.3 1.5080   # SOURCE1 2536 as
-    bond_coeff @bond:cx-cx harmonic 337.3 1.4990   # SOURCE1 1204 0.0183
-    bond_coeff @bond:cx-cy harmonic 321.5 1.5150   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-f harmonic 347.2 1.3580   # SOURCE2 3 0.0050
-    bond_coeff @bond:cx-h1 harmonic 344.3 1.0870   # SOURCE3 10 0.0017
-    bond_coeff @bond:cx-h2 harmonic 350.1 1.0830   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-hc harmonic 345.8 1.0860   # SOURCE3 44 0.0011
-    bond_coeff @bond:cx-hx harmonic 347.2 1.0850   # SOURCE4 5 0.0002
-    bond_coeff @bond:cx-n2 harmonic 309.1 1.4820   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-n3 harmonic 318.7 1.4720   # SOURCE1 134 0.0000
-    bond_coeff @bond:cx-n harmonic 350.6 1.4411   # SOURCE4 11 0.0092
-    bond_coeff @bond:cx-na harmonic 329.0 1.4616   # SOURCE4 11 0.0016
-    bond_coeff @bond:cx-nh harmonic 336.7 1.4541   # SOURCE4 83 0.0076
-    bond_coeff @bond:cx-oh harmonic 387.4 1.3610   # SOURCE3 3 0.0018
-    bond_coeff @bond:cx-os harmonic 320.1 1.4200   # SOURCE3 7 0.0222
-    bond_coeff @bond:cx-p3 harmonic 227.6 1.8670   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-s4 harmonic 225.3 1.8220   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-s6 harmonic 283.7 1.7310   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-ss harmonic 229.2 1.8150   # SOURCE2 1 0.0000
-    bond_coeff @bond:cy-cy harmonic 286.8 1.5540   # SOURCE1 742 0.0041
-    bond_coeff @bond:cy-f harmonic 355.5 1.3509   # SOURCE4 8 0.0047
-    bond_coeff @bond:cy-h1 harmonic 330.4 1.0970   # SOURCE3 17 0.0058
-    bond_coeff @bond:cy-h2 harmonic 335.8 1.0931   # SOURCE4 80 0.0019
-    bond_coeff @bond:cy-hc harmonic 334.5 1.0940   # SOURCE3 63 0.0014
-    bond_coeff @bond:cy-n harmonic 321.3 1.4693   # SOURCE4 250 0.0102
-    bond_coeff @bond:cy-n3 harmonic 307.2 1.4840   # SOURCE1 21 0.0000
-    bond_coeff @bond:cy-oh harmonic 325.2 1.4150   # SOURCE3 2 0.0000
-    bond_coeff @bond:cy-os harmonic 308.6 1.4316   # SOURCE4 23 0.0136
-    bond_coeff @bond:cy-s6 harmonic 209.6 1.8514   # SOURCE4 9 0.0166
-    bond_coeff @bond:cy-ss harmonic 211.3 1.8481   # SOURCE4 78 0.0080
-    bond_coeff @bond:cz-nh harmonic 487.8 1.3391   # SOURCE4 32 0.0045
-    bond_coeff @bond:f-n1 harmonic 375.7 1.4100   # SOUECE3 1
-    bond_coeff @bond:f-n2 harmonic 337.5 1.4440   # SOURCE3 5 0.0377
-    bond_coeff @bond:f-n3 harmonic 380.6 1.4060   # SOURCE1 9 0.0000
-    bond_coeff @bond:f-n harmonic 391.7 1.3970   # SOURCE3 3 0.0112
-    bond_coeff @bond:f-n4 harmonic 526.8 1.3080   # SOURCE3 2 0.0000
-    bond_coeff @bond:f-na harmonic 374.5 1.4110   # SOURCE3 7 0.0611
-    bond_coeff @bond:f-nh harmonic 357.1 1.4260   # SOURCE3 3 0.0085
-    bond_coeff @bond:f-no harmonic 314.4 1.4670   # SOURCE2 1 0.0000
-    bond_coeff @bond:f-o harmonic 442.2 1.3300   # SOUECE3 1
-    bond_coeff @bond:f-oh harmonic 305.4 1.4440   # SOURCE3 1 0.0000
-    bond_coeff @bond:f-os harmonic 326.2 1.4230   # SOURCE3 2 0.0000
-    bond_coeff @bond:f-p2 harmonic 287.3 1.5360   # SOURCE3 7 0.2054
-    bond_coeff @bond:f-p3 harmonic 254.5 1.5780   # SOURCE2 8 0.0103
-    bond_coeff @bond:f-p4 harmonic 246.0 1.5900   # SOUECE3 1
-    bond_coeff @bond:f-p5 harmonic 253.8 1.5790   # SOURCE1 72 0.0000
-    bond_coeff @bond:f-s2 harmonic 244.4 1.6430   # SOURCE2 1 0.0000
-    bond_coeff @bond:f-s harmonic 233.3 1.6600   # SOUECE3 1
-    bond_coeff @bond:f-s4 harmonic 282.4 1.5910   # SOURCE2 4 0.0065
-    bond_coeff @bond:f-s6 harmonic 312.1 1.5560   # SOURCE2 5 0.0220
-    bond_coeff @bond:f-sh harmonic 240.4 1.6490   # SOURCE3 1 0.0000
-    bond_coeff @bond:f-ss harmonic 250.5 1.6340   # SOURCE3 3 0.0156
-    bond_coeff @bond:hn-n1 harmonic 455.1 0.9860   # SOURCE2 1 0.0000
-    bond_coeff @bond:hn-n2 harmonic 375.5 1.0290   # SOURCE3 108 0.0096
-    bond_coeff @bond:hn-n3 harmonic 394.1 1.0180   # SOURCE3 157 0.0086
-    bond_coeff @bond:hn-n harmonic 410.2 1.0090   # SOURCE3 149 0.0098
-    bond_coeff @bond:hn-n4 harmonic 369.0 1.0330   # SOURCE3 264 0.0082
-    bond_coeff @bond:hn-na harmonic 406.6 1.0110   # SOURCE3 46 0.0107
-    bond_coeff @bond:hn-nh harmonic 401.2 1.0140   # SOURCE3 209 0.0091
-    bond_coeff @bond:hn-no harmonic 385.6 1.0230   # SOURCE3 1 0.0000
-    bond_coeff @bond:ho-o harmonic 357.9 0.9810   # SOURCE3 1 0.0000
-    bond_coeff @bond:ho-oh harmonic 369.6 0.9740   # SOURCE3 367 0.0105
-    bond_coeff @bond:hp-p2 harmonic 385.1 1.3360   # SOURCE3 87 0.1706
-    bond_coeff @bond:hp-p3 harmonic 303.1 1.4090   # SOURCE3 101 0.0617
-    bond_coeff @bond:hp-p4 harmonic 368.7 1.3490   # SOURCE3 17 0.1577
-    bond_coeff @bond:hp-p5 harmonic 305.0 1.4070   # SOURCE3 7 0.0062
-    bond_coeff @bond:hs-s harmonic 286.4 1.3530   # SOURCE3 1 0.0000
-    bond_coeff @bond:hs-s4 harmonic 266.4 1.3750   # SOURCE3 5 0.0004
-    bond_coeff @bond:hs-s6 harmonic 280.8 1.3590   # SOURCE3 5 0.0015
-    bond_coeff @bond:hs-sh harmonic 302.2 1.3370   # SOURCE3 98 0.0486
-    bond_coeff @bond:i-i harmonic 109.2 2.9170   # SOURCE1 1 0.0000
-    bond_coeff @bond:i-n1 harmonic 302.1 2.0600   # SOUECE3 1
-    bond_coeff @bond:i-n2 harmonic 182.6 2.3040   # SOURCE3 6 0.1186
-    bond_coeff @bond:i-n harmonic 278.3 2.0980   # SOURCE3 5 0.0156
-    bond_coeff @bond:i-n3 harmonic 231.8 2.1850   # SOURCE3 3 0.0437
-    bond_coeff @bond:i-n4 harmonic 246.6 2.1550   # SOURCE3 3 0.0168
-    bond_coeff @bond:i-na harmonic 260.5 2.1290   # SOURCE3 8 0.1276
-    bond_coeff @bond:i-nh harmonic 249.2 2.1500   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-no harmonic 211.0 2.2310   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-o harmonic 323.8 1.9800   # SOUECE3 1
-    bond_coeff @bond:i-oh harmonic 247.9 2.1010   # SOURCE3 2 0.0000
-    bond_coeff @bond:i-os harmonic 233.6 2.1290   # SOURCE3 3 0.0146
-    bond_coeff @bond:i-p2 harmonic 108.2 2.6430   # SOURCE3 6 0.0297
-    bond_coeff @bond:i-p3 harmonic 123.6 2.5660   # SOURCE3 3 0.0016
-    bond_coeff @bond:i-p4 harmonic 183.0 2.3520   # SOURCE3 4 0.2600
-    bond_coeff @bond:i-p5 harmonic 117.3 2.5960   # SOURCE3 3 0.0143
-    bond_coeff @bond:i-s harmonic 175.1 2.4300   # SOUECE3 1
-    bond_coeff @bond:i-s4 harmonic 82.8 2.8700   # SOUECE3 1
-    bond_coeff @bond:i-s6 harmonic 82.8 2.8700   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-sh harmonic 138.5 2.5600   # SOUECE3 1
-    bond_coeff @bond:i-ss harmonic 135.9 2.5710   # SOURCE3 3 0.0065
-    bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240   # SOURCE1 19 0.0000
-    bond_coeff @bond:n1-n2 harmonic 857.4 1.2160   # SOURCE1 19 0.0000
-    bond_coeff @bond:n1-n3 harmonic 535.7 1.3500   # SOUECE3 1
-    bond_coeff @bond:n1-n4 harmonic 518.2 1.3600   # SOUECE3 1
-    bond_coeff @bond:n1-na harmonic 535.7 1.3500   # SOUECE3 1
-    bond_coeff @bond:n1-nc harmonic 857.4 1.2160   # SOURCE1 38 0.0000
-    bond_coeff @bond:n1-nd harmonic 857.4 1.2160   # SOURCE1 38 0.0000
-    bond_coeff @bond:n1-ne harmonic 751.9 1.2520   # SOURCE2 1 0.0000
-    bond_coeff @bond:n1-nf harmonic 751.9 1.2520   # SOURCE2 1 same_as_n1-ne
-    bond_coeff @bond:n1-nh harmonic 553.9 1.3400   # SOUECE3 1
-    bond_coeff @bond:n1-no harmonic 454.8 1.4000   # SOUECE3 1
-    bond_coeff @bond:n1-o harmonic 617.5 1.2770   # SOURCE3 5 0.0438
-    bond_coeff @bond:n1-oh harmonic 569.8 1.3000   # SOUECE3 1
-    bond_coeff @bond:n1-os harmonic 550.5 1.3100   # SOUECE3 1
-    bond_coeff @bond:n1-p2 harmonic 358.8 1.6780   # SOURCE3 2 0.0282
-    bond_coeff @bond:n1-p3 harmonic 376.7 1.6600   # SOUECE3 1
-    bond_coeff @bond:n1-p4 harmonic 353.0 1.6800   # SOURCE3 0
-    bond_coeff @bond:n1-p5 harmonic 482.7 1.5710   # SOURCE1 132 0.0000
-    bond_coeff @bond:n1-s2 harmonic 604.3 1.4490   # SOURCE2 2 0.0010
-    bond_coeff @bond:n1-s harmonic 328.7 1.6590   # SOURCE3 6 0.0789
-    bond_coeff @bond:n1-s4 harmonic 336.8 1.6500   # SOUECE3 1
-    bond_coeff @bond:n1-s6 harmonic 670.3 1.4160   # SOURCE2 2 0.0000
-    bond_coeff @bond:n1-sh harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n1-ss harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n2-n2 harmonic 702.7 1.2710   # SOURCE3 27 0.0347
-    bond_coeff @bond:n2-n3 harmonic 574.8 1.3290   # SOURCE2 1 0.0000
-    bond_coeff @bond:n2-n4 harmonic 200.8 1.6790   # SOURCE3 7 0.3138
-    bond_coeff @bond:n2-na harmonic 503.9 1.3685   # SOURCE4 18 0.0066
-    bond_coeff @bond:n2-nc harmonic 743.9 1.2550   # SOURCE1 13 0.0000
-    bond_coeff @bond:n2-nd harmonic 743.9 1.2550   # SOURCE1 13 same_as_n2_nc
-    bond_coeff @bond:n2-ne harmonic 685.5 1.2780   # SOURCE3 30 0.0302
-    bond_coeff @bond:n2-nf harmonic 685.5 1.2780   # SOURCE3 30 same_as_n2-ne
-    bond_coeff @bond:n2-nh harmonic 525.1 1.3560   # SOURCE3 22 0.0300
-    bond_coeff @bond:n2-no harmonic 231.9 1.6260   # SOURCE3 4 0.1933
-    bond_coeff @bond:n2-o harmonic 789.9 1.2090   # SOURCE3 20 0.0344
-    bond_coeff @bond:n2-oh harmonic 416.2 1.3940   # SOURCE1 67 0.0000
-    bond_coeff @bond:n2-os harmonic 400.5 1.4060   # SOURCE3 10 0.0147
-    bond_coeff @bond:n2-p2 harmonic 438.3 1.6050   # SOURCE3 35 0.0737
-    bond_coeff @bond:n2-p3 harmonic 286.5 1.7640   # SOURCE3 7 0.0374
-    bond_coeff @bond:n2-p4 harmonic 317.7 1.7240   # SOUECE3 1
-    bond_coeff @bond:n2-p5 harmonic 445.8 1.5990   # SOURCE1 7 0.0000
-    bond_coeff @bond:n2-pe harmonic 527.9 1.5400   # SOURCE3 20 0.1392
-    bond_coeff @bond:n2-pf harmonic 527.9 1.5400   # SOURCE3 20 same_as_n2-pe
-    bond_coeff @bond:n2-s2 harmonic 499.0 1.5120   # SOURCE2 1 0.0000
-    bond_coeff @bond:n2-s4 harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n2-s harmonic 458.1 1.5410   # SOURCE1 37 0.0000
-    bond_coeff @bond:n2-s6 harmonic 444.6 1.5513   # SOURCE4 5 0.0011
-    bond_coeff @bond:n2-sh harmonic 266.6 1.7380   # SOURCE3 5 0.0511
-    bond_coeff @bond:n2-ss harmonic 331.4 1.6560   # SOURCE1 36 0.0000
-    bond_coeff @bond:n3-n3 harmonic 383.6 1.4540   # SOURCE1 44 0.0000
-    bond_coeff @bond:n3-n4 harmonic 434.9 1.4140   # SOURCE1 13 0.0000
-    bond_coeff @bond:n3-na harmonic 426.7 1.4200   # SOURCE1 68 0.0000
-    bond_coeff @bond:n3-nh harmonic 426.7 1.4200   # SOURCE1 68 0.0000
-    bond_coeff @bond:n3-no harmonic 394.5 1.4450   # SOURCE3 3 0.0208
-    bond_coeff @bond:n3-o harmonic 564.0 1.3030   # SOURCE3 4 0.1217
-    bond_coeff @bond:n3-oh harmonic 413.5 1.3960   # SOURCE1 28 0.0000
-    bond_coeff @bond:n3-os harmonic 359.6 1.4400   # SOURCE1 34 0.0315
-    bond_coeff @bond:n3-p2 harmonic 366.6 1.6700   # SOUECE3 1
-    bond_coeff @bond:n3-p3 harmonic 312.8 1.7300   # SOURCE1 40 0.0000
-    bond_coeff @bond:n3-p4 harmonic 341.1 1.6970   # SOURCE1 88 0.0000
-    bond_coeff @bond:n3-p5 harmonic 373.6 1.6630   # SOURCE1 501 0.0086
-    bond_coeff @bond:n3-py harmonic 338.1 1.7003   # SOURCE4 6 0.0044
-    bond_coeff @bond:n3-s harmonic 232.3 1.7920   # SOURCE3 3 0.0178
-    bond_coeff @bond:n3-s4 harmonic 251.3 1.7610   # SOURCE3 6 0.0766
-    bond_coeff @bond:n3-s6 harmonic 353.8 1.6320   # SOURCE1 99 0.0136
-    bond_coeff @bond:n3-sh harmonic 265.9 1.7390   # SOURCE3 3 0.0154
-    bond_coeff @bond:n3-ss harmonic 277.9 1.7220   # SOURCE3 5 0.0207
-    bond_coeff @bond:n3-sy harmonic 297.3 1.6964   # SOURCE4 226 0.0081
-    bond_coeff @bond:n4-n4 harmonic 349.9 1.4840   # SOURCE3 4 0.0089
-    bond_coeff @bond:n4-na harmonic 407.0 1.4350   # SOURCE3 9 0.0390
-    bond_coeff @bond:n4-nh harmonic 369.7 1.4660   # SOURCE3 5 0.0108
-    bond_coeff @bond:n4-no harmonic 354.2 1.4800   # SOUECE3 1
-    bond_coeff @bond:n4-o harmonic 463.6 1.3610   # SOURCE3 3 0.0041
-    bond_coeff @bond:n4-oh harmonic 408.2 1.4000   # SOURCE3 3 0.0115
-    bond_coeff @bond:n4-os harmonic 381.8 1.4210   # SOURCE3 5 0.0249
-    bond_coeff @bond:n4-p2 harmonic 185.9 1.9420   # SOURCE3 10 0.0643
-    bond_coeff @bond:n4-p3 harmonic 215.1 1.8800   # SOURCE3 5 0.0146
-    bond_coeff @bond:n4-p4 harmonic 187.6 1.9380   # SOURCE3 1 0.0000
-    bond_coeff @bond:n4-p5 harmonic 242.9 1.8300   # SOURCE3 5 0.0087
-    bond_coeff @bond:n4-py harmonic 204.2 1.9020   # SOURCE3 4 0.0000
-    bond_coeff @bond:n4-s harmonic 210.3 1.8320   # SOURCE3 3 0.0004
-    bond_coeff @bond:n4-s4 harmonic 151.0 1.9720   # SOURCE3 3 0.0198
-    bond_coeff @bond:n4-s6 harmonic 172.7 1.9140   # SOURCE3 5 0.0432
-    bond_coeff @bond:n4-sh harmonic 221.5 1.8110   # SOURCE3 3 0.0027
-    bond_coeff @bond:n4-ss harmonic 221.0 1.8120   # SOURCE3 5 0.0064
-    bond_coeff @bond:na-na harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:na-nb harmonic 546.5 1.3440   # SOURCE4 5 0.0070
-    bond_coeff @bond:na-nc harmonic 535.7 1.3500   # SOURCE3 152 0.0180
-    bond_coeff @bond:na-nd harmonic 535.7 1.3500   # SOURCE3 152 0.0180
-    bond_coeff @bond:na-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:na-no harmonic 401.9 1.4390   # SOURCE3 9 0.0289
-    bond_coeff @bond:na-o harmonic 644.3 1.2650   # SOURCE1 25 0.0347
-    bond_coeff @bond:na-oh harmonic 412.2 1.3970   # SOURCE3 9 0.0217
-    bond_coeff @bond:na-os harmonic 355.2 1.4440   # SOURCE3 45 0.0423
-    bond_coeff @bond:na-p2 harmonic 297.8 1.7490   # SOURCE3 11 0.0192
-    bond_coeff @bond:na-p3 harmonic 288.0 1.7620   # SOURCE3 8 0.0113
-    bond_coeff @bond:na-p4 harmonic 492.4 1.5640   # SOURCE3 5 0.2161
-    bond_coeff @bond:na-p5 harmonic 325.3 1.7150   # SOURCE3 11 0.0238
-    bond_coeff @bond:na-pc harmonic 311.1 1.7320   # SOURCE3 81 0.0207
-    bond_coeff @bond:na-pd harmonic 311.1 1.7320   # SOURCE3 81 same_as_na-pc
-    bond_coeff @bond:na-py harmonic 327.8 1.7120   # SOURCE3 2 0.0000
-    bond_coeff @bond:na-s harmonic 248.7 1.7650   # SOURCE3 8 0.0095
-    bond_coeff @bond:na-s4 harmonic 231.7 1.7930   # SOURCE3 10 0.0421
-    bond_coeff @bond:na-s6 harmonic 274.3 1.7270   # SOURCE3 10 0.0201
-    bond_coeff @bond:na-sh harmonic 278.6 1.7210   # SOURCE3 9 0.0113
-    bond_coeff @bond:na-ss harmonic 270.1 1.7330   # SOURCE3 38 0.0412
-    bond_coeff @bond:na-sy harmonic 274.3 1.7270   # SOURCE3 1
-    bond_coeff @bond:nb-nb harmonic 550.2 1.3420   # SOURCE1 15 0.0314
-    bond_coeff @bond:nb-pb harmonic 461.1 1.5870   # SOURCE1 162 0.0091
-    bond_coeff @bond:nc-nc harmonic 486.8 1.3790   # SOURCE3 9 0.0164
-    bond_coeff @bond:nc-nd harmonic 602.9 1.3150   # SOURCE3 9 0.0221
-    bond_coeff @bond:nc-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
-    bond_coeff @bond:nc-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
-    bond_coeff @bond:nc-sy harmonic 439.8 1.5550   # SOURCE3 2
-    bond_coeff @bond:nd-nd harmonic 486.8 1.3790   # SOURCE3 9 0.0164
-    bond_coeff @bond:nd-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
-    bond_coeff @bond:nd-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
-    bond_coeff @bond:nd-sy harmonic 439.8 1.5550   # SOURCE3 2
-    bond_coeff @bond:ne-ne harmonic 355.3 1.4790   # SOURCE3 19 0.1705
-    bond_coeff @bond:ne-nf harmonic 721.6 1.2635   # SOURCE4 25 0.0034
-    bond_coeff @bond:ne-o harmonic 736.4 1.2280   # SOURCE3 40 0.0255
-    bond_coeff @bond:ne-p2 harmonic 493.9 1.5630   # SOURCE3 14 0.1325
-    bond_coeff @bond:ne-pe harmonic 327.8 1.7120   # SOURCE3 28 0.1076
-    bond_coeff @bond:ne-px harmonic 336.6 1.7020   # SOURCE3 11 0.0883
-    bond_coeff @bond:ne-py harmonic 425.4 1.6157   # SOURCE4 10 0.0094
-    bond_coeff @bond:ne-s harmonic 463.5 1.5370   # SOURCE3 22 0.1708
-    bond_coeff @bond:ne-sx harmonic 207.3 1.8380   # SOURCE3 7 0.1060
-    bond_coeff @bond:ne-sy harmonic 257.1 1.7520   # SOURCE3 7 0.0814
-    bond_coeff @bond:nf-nf harmonic 355.3 1.4790   # SOURCE3 19 same_as_ne-ne
-    bond_coeff @bond:nf-o harmonic 736.4 1.2280   # SOURCE3 40 same_as_ne-o
-    bond_coeff @bond:nf-p2 harmonic 493.9 1.5630   # SOURCE3 14 same_as_ne-p2
-    bond_coeff @bond:nf-pf harmonic 327.8 1.7120   # SOURCE3 28 same_as_ne-pe
-    bond_coeff @bond:nf-px harmonic 336.6 1.7020   # SOURCE3 11 same_as_ne-px
-    bond_coeff @bond:nf-py harmonic 425.4 1.6157   # SOURCE4 10 same_as_ne-py
-    bond_coeff @bond:nf-s harmonic 463.5 1.5370   # SOURCE3 22 same_as_ne-s
-    bond_coeff @bond:nf-sx harmonic 207.3 1.8380   # SOURCE3 7 same_as_ne-sx
-    bond_coeff @bond:nf-sy harmonic 257.1 1.7520   # SOURCE3 7 same_as_ne-sy
-    bond_coeff @bond:nh-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:nh-no harmonic 477.4 1.3850   # SOURCE4 7 0.0036
-    bond_coeff @bond:nh-o harmonic 596.2 1.2870   # SOURCE3 3 0.0450
-    bond_coeff @bond:nh-oh harmonic 389.9 1.4144   # SOURCE4 19 0.0064
-    bond_coeff @bond:nh-os harmonic 387.8 1.4161   # SOURCE4 6 0.0039
-    bond_coeff @bond:nh-p2 harmonic 357.8 1.6790   # SOURCE3 17 0.0872
-    bond_coeff @bond:nh-p3 harmonic 312.8 1.7300   # SOURCE3 3 0.0016
-    bond_coeff @bond:nh-p4 harmonic 333.1 1.7060   # SOURCE3 3 0.0008
-    bond_coeff @bond:nh-p5 harmonic 365.6 1.6710   # SOURCE3 3 0.0007
-    bond_coeff @bond:nh-s harmonic 237.0 1.7840   # SOURCE3 3 0.0076
-    bond_coeff @bond:nh-s4 harmonic 259.1 1.7490   # SOURCE3 3 0.0203
-    bond_coeff @bond:nh-s6 harmonic 297.2 1.6965   # SOURCE4 33 0.0062
-    bond_coeff @bond:nh-sh harmonic 288.3 1.7080   # SOURCE3 1 0.0000
-    bond_coeff @bond:nh-ss harmonic 288.3 1.7080   # SOURCE1 52 0.0015
-    bond_coeff @bond:nh-sy harmonic 283.5 1.7144   # SOURCE4 80 0.0066
-    bond_coeff @bond:n-n1 harmonic 553.9 1.3400   # SOUECE3 1
-    bond_coeff @bond:n-n2 harmonic 499.7 1.3710   # SOURCE3 9 0.0200
-    bond_coeff @bond:n-n3 harmonic 443.3 1.4080   # SOURCE3 5 0.0087
-    bond_coeff @bond:n-n4 harmonic 410.8 1.4320   # SOURCE3 5 0.0098
-    bond_coeff @bond:n-n harmonic 469.7 1.3900   # SOURCE3 5 0.0038
-    bond_coeff @bond:n-na harmonic 486.8 1.3790   # SOURCE3 11 0.0071
-    bond_coeff @bond:n-nc harmonic 523.7 1.3568   # CORR 76
-    bond_coeff @bond:n-nd harmonic 523.7 1.3568   # CORR 76
-    bond_coeff @bond:n-nh harmonic 451.2 1.4025   # SOURCE4 20 0.0074
-    bond_coeff @bond:n-no harmonic 381.2 1.4560   # SOURCE3 4 0.0327
-    bond_coeff @bond:n-o harmonic 646.6 1.2640   # SOURCE3 9 0.0381
-    bond_coeff @bond:n-oh harmonic 395.4 1.4100   # SOURCE3 6 0.0106
-    bond_coeff @bond:no-no harmonic 138.3 1.8240   # SOURCE3 1 0.0000
-    bond_coeff @bond:no-o harmonic 761.2 1.2190   # SOURCE1 1838 0.0049
-    bond_coeff @bond:no-oh harmonic 400.5 1.4060   # SOURCE2 1 0.0000
-    bond_coeff @bond:no-os harmonic 379.5 1.4229   # SOURCE4 53 0.0076
-    bond_coeff @bond:no-p2 harmonic 306.3 1.7380   # SOURCE3 10 0.2231
-    bond_coeff @bond:no-p3 harmonic 234.7 1.8440   # SOURCE3 3 0.0005
-    bond_coeff @bond:no-p4 harmonic 220.4 1.8700   # SOURCE3 3 0.0006
-    bond_coeff @bond:no-p5 harmonic 240.5 1.8340   # SOURCE3 4 0.0020
-    bond_coeff @bond:no-s harmonic 263.8 1.7420   # SOURCE3 2 0.0000
-    bond_coeff @bond:n-os harmonic 395.0 1.4103   # SOURCE4 30 0.0112
-    bond_coeff @bond:no-s4 harmonic 143.0 1.9960   # SOURCE3 3 0.0313
-    bond_coeff @bond:no-s6 harmonic 149.6 1.9760   # SOURCE3 3 0.0520
-    bond_coeff @bond:no-sh harmonic 225.4 1.8040   # SOURCE3 1 0.0000
-    bond_coeff @bond:no-ss harmonic 212.4 1.8280   # SOURCE3 3 0.0244
-    bond_coeff @bond:n-p2 harmonic 310.3 1.7330   # SOURCE3 8 0.0217
-    bond_coeff @bond:n-p3 harmonic 282.2 1.7700   # SOURCE3 9 0.0118
-    bond_coeff @bond:n-p4 harmonic 309.5 1.7340   # SOURCE3 1 0.0000
-    bond_coeff @bond:n-p5 harmonic 331.3 1.7080   # SOURCE4 6 0.0022
-    bond_coeff @bond:n-pc harmonic 304.8 1.7400   # SOURCE3 3 0.0010
-    bond_coeff @bond:n-pd harmonic 304.8 1.7400   # SOURCE3 3 same_as_n-pc
-    bond_coeff @bond:n-s harmonic 247.5 1.7670   # SOURCE3 3 0.0011
-    bond_coeff @bond:n-s4 harmonic 238.2 1.7820   # SOURCE3 4 0.0214
-    bond_coeff @bond:n-s6 harmonic 283.0 1.7151   # SOURCE4 13 0.0138
-    bond_coeff @bond:n-sh harmonic 273.6 1.7280   # SOURCE3 4 0.0128
-    bond_coeff @bond:n-ss harmonic 281.6 1.7170   # SOURCE3 7 0.0133
-    bond_coeff @bond:n-sy harmonic 282.9 1.7152   # SOURCE4 51 0.0079
-    bond_coeff @bond:oh-oh harmonic 340.5 1.4690   # SOURCE3 1 0.0000
-    bond_coeff @bond:oh-os harmonic 355.8 1.4547   # SOURCE4 19 0.0050
-    bond_coeff @bond:oh-p2 harmonic 316.8 1.6300   # SOURCE3 8 0.0916
-    bond_coeff @bond:oh-p3 harmonic 278.8 1.6770   # SOURCE3 3 0.0148
-    bond_coeff @bond:oh-p4 harmonic 307.4 1.6410   # SOURCE3 4 0.0092
-    bond_coeff @bond:oh-p5 harmonic 321.2 1.6250   # SOURCE3 92 0.0451
-    bond_coeff @bond:oh-py harmonic 332.1 1.6130   # SOURCE3 79 0.0138
-    bond_coeff @bond:oh-s harmonic 190.0 1.8120   # SOURCE3 2 0.0000
-    bond_coeff @bond:oh-s4 harmonic 256.3 1.6954   # SOURCE4 10 0.0091
-    bond_coeff @bond:oh-s6 harmonic 344.1 1.5880   # SOURCE3 13 0.0091
-    bond_coeff @bond:oh-sh harmonic 258.6 1.6920   # SOURCE3 2 0.0003
-    bond_coeff @bond:oh-ss harmonic 265.6 1.6820   # SOURCE3 4 0.0131
-    bond_coeff @bond:oh-sy harmonic 290.4 1.6490   # SOURCE4 33 0.0044
-    bond_coeff @bond:o-o harmonic 384.3 1.4300   # SOURCE3 2 0.0500
-    bond_coeff @bond:o-oh harmonic 294.6 1.5170   # SOURCE3 2 0.0000
-    bond_coeff @bond:o-os harmonic 306.3 1.5040   # SOURCE3 3 0.0117
-    bond_coeff @bond:o-p2 harmonic 449.7 1.5080   # SOURCE3 17 0.0306
-    bond_coeff @bond:o-p3 harmonic 440.4 1.5150   # SOURCE3 35 0.0297
-    bond_coeff @bond:o-p4 harmonic 456.4 1.5030   # SOURCE3 42 0.0749
-    bond_coeff @bond:o-p5 harmonic 487.7 1.4810   # SOURCE1 263 0.0205
-    bond_coeff @bond:o-pe harmonic 432.6 1.5210   # SOURCE3 20 0.0171
-    bond_coeff @bond:o-pf harmonic 432.6 1.5210   # SOURCE3 20 same_as_o-pe
-    bond_coeff @bond:o-px harmonic 459.2 1.5010   # SOURCE3 37 0.0160
-    bond_coeff @bond:o-py harmonic 477.5 1.4880   # SOURCE3 63 0.0091
-    bond_coeff @bond:o-s harmonic 194.8 1.8020   # SOURCE3 2 0.0000
-    bond_coeff @bond:o-s2 harmonic 333.6 1.5990   # SOURCE3 3 0.0707
-    bond_coeff @bond:o-s4 harmonic 448.7 1.4970   # SOURCE1 90 0.0000
-    bond_coeff @bond:o-s6 harmonic 541.1 1.4360   # SOURCE1 1038 0.0128
-    bond_coeff @bond:o-sh harmonic 328.0 1.6050   # SOURCE3 2 0.0000
-    bond_coeff @bond:os-os harmonic 343.6 1.4660   # SOURCE1 20 0.0067
-    bond_coeff @bond:os-p2 harmonic 371.9 1.5730   # SOURCE1 16 0.0000
-    bond_coeff @bond:os-p3 harmonic 272.2 1.6860   # SOURCE3 6 0.0201
-    bond_coeff @bond:os-p4 harmonic 311.6 1.6360   # SOURCE3 4 0.0057
-    bond_coeff @bond:os-p5 harmonic 342.5 1.6020   # SOURCE1 248 0.0400
-    bond_coeff @bond:os-py harmonic 328.5 1.6170   # SOURCE3 17 0.0139
-    bond_coeff @bond:os-s harmonic 195.8 1.8000   # SOURCE3 3 0.0052
-    bond_coeff @bond:o-ss harmonic 398.5 1.5370   # SOURCE3 3 0.0501
-    bond_coeff @bond:os-s4 harmonic 253.9 1.6990   # SOURCE3 8 0.0223
-    bond_coeff @bond:os-s6 harmonic 355.0 1.5770   # SOURCE1 75 0.0030
-    bond_coeff @bond:os-sh harmonic 273.6 1.6710   # SOURCE3 3 0.0106
-    bond_coeff @bond:os-ss harmonic 250.5 1.7040   # SOURCE3 9 0.0277
-    bond_coeff @bond:os-sy harmonic 253.9 1.6990   # SOURCE3 1 0.0000
-    bond_coeff @bond:o-sx harmonic 434.2 1.5080   # SOURCE3 40 0.0130
-    bond_coeff @bond:o-sy harmonic 493.0 1.4660   # SOURCE3 92 0.0114
-    bond_coeff @bond:p2-p2 harmonic 490.3 1.7860   # SOURCE3 25 0.3488
-    bond_coeff @bond:p2-p3 harmonic 211.9 2.1520   # SOURCE3 9 0.1777
-    bond_coeff @bond:p2-p4 harmonic 200.4 2.1790   # SOUECE3 1
-    bond_coeff @bond:p2-p5 harmonic 199.9 2.1800   # SOUECE3 1
-    bond_coeff @bond:p2-pe harmonic 401.6 1.8670   # SOURCE3 16 0.3571
-    bond_coeff @bond:p2-pf harmonic 401.6 1.8670   # SOURCE3 16 same_as_p2-pe
-    bond_coeff @bond:p2-s harmonic 361.6 1.7720   # SOURCE3 26 0.3014
-    bond_coeff @bond:p2-s4 harmonic 139.4 2.1900   # SOUECE3 1
-    bond_coeff @bond:p2-s6 harmonic 142.3 2.1800   # SOUECE3 1
-    bond_coeff @bond:p2-sh harmonic 224.0 1.9710   # SOURCE3 10 0.2829
-    bond_coeff @bond:p2-ss harmonic 226.6 1.9660   # SOURCE3 10 0.2739
-    bond_coeff @bond:p3-p3 harmonic 186.5 2.2140   # SOURCE1 41 0.0000
-    bond_coeff @bond:p3-p4 harmonic 185.7 2.2160   # SOURCE3 3 0.0011
-    bond_coeff @bond:p3-p5 harmonic 186.9 2.2130   # SOURCE3 9 0.0265
-    bond_coeff @bond:p3-s harmonic 179.7 2.0700   # SOUECE3 1
-    bond_coeff @bond:p3-s4 harmonic 173.2 2.0870   # SOURCE3 8 0.2235
-    bond_coeff @bond:p3-s6 harmonic 176.9 2.0770   # SOURCE3 11 0.1420
-    bond_coeff @bond:p3-sh harmonic 157.3 2.1320   # SOURCE3 3 0.0078
-    bond_coeff @bond:p3-ss harmonic 161.0 2.1210   # SOURCE3 3 0.0059
-    bond_coeff @bond:p4-p4 harmonic 273.1 2.0340   # SOURCE1 1 0.0000
-    bond_coeff @bond:p4-p5 harmonic 178.0 2.2370   # SOUECE3 1
-    bond_coeff @bond:p4-s harmonic 152.7 2.1460   # SOURCE3 5 0.0601
-    bond_coeff @bond:p4-s4 harmonic 123.2 2.2510   # SOUECE3 1
-    bond_coeff @bond:p4-s6 harmonic 118.9 2.2690   # SOUECE3 1
-    bond_coeff @bond:p4-sh harmonic 163.1 2.1150   # SOURCE3 4 0.0008
-    bond_coeff @bond:p4-ss harmonic 167.0 2.1040   # SOURCE3 4 0.0044
-    bond_coeff @bond:p5-p5 harmonic 261.4 2.0540   # SOURCE1 1 0.0000
-    bond_coeff @bond:p5-s harmonic 250.8 1.9220   # SOURCE1 89 0.0140
-    bond_coeff @bond:p5-s4 harmonic 191.9 2.0400   # SOUECE3 1
-    bond_coeff @bond:p5-s6 harmonic 191.9 2.0400   # SOUECE3 1
-    bond_coeff @bond:p5-sh harmonic 175.0 2.0820   # SOURCE3 3 0.0035
-    bond_coeff @bond:p5-ss harmonic 163.1 2.1149   # SOURCE4 24 0.0106
-    bond_coeff @bond:pe-pe harmonic 240.7 2.0920   # SOURCE3 7 0.1369
-    bond_coeff @bond:pe-pf harmonic 260.8 2.0550   # SOURCE3 1 0.0000
-    bond_coeff @bond:pe-px harmonic 291.4 2.0050   # SOURCE3 12 0.2609
-    bond_coeff @bond:pe-py harmonic 278.6 2.0250   # SOURCE3 12 0.2617
-    bond_coeff @bond:pe-s harmonic 374.7 1.7580   # SOURCE3 31 0.3197
-    bond_coeff @bond:pe-sx harmonic 145.9 2.1680   # SOURCE3 9 0.1743
-    bond_coeff @bond:pe-sy harmonic 133.0 2.2130   # SOURCE3 6 0.0127
-    bond_coeff @bond:pf-pf harmonic 240.7 2.0920   # SOURCE3 7 same_as_pe-pe
-    bond_coeff @bond:pf-px harmonic 291.4 2.0050   # SOURCE3 12 same_as_pe-px
-    bond_coeff @bond:pf-py harmonic 278.6 2.0250   # SOURCE3 12 same_as_pe-py
-    bond_coeff @bond:pf-s harmonic 374.7 1.7580   # SOURCE3 31 same_as_pe-s
-    bond_coeff @bond:pf-sx harmonic 145.9 2.1680   # SOURCE3 9 same_as_pe-sx
-    bond_coeff @bond:pf-sy harmonic 133.0 2.2130   # SOURCE3 6 same_as_pe-sy
-    bond_coeff @bond:px-py harmonic 192.3 2.1990   # SOURCE3 5 0.0238
-    bond_coeff @bond:px-sx harmonic 125.4 2.2420   # SOURCE3 3 0.0119
-    bond_coeff @bond:px-sy harmonic 123.7 2.2490   # SOURCE3 3 0.0272
-    bond_coeff @bond:py-py harmonic 197.5 2.1860   # SOURCE3 8 0.0132
-    bond_coeff @bond:py-sx harmonic 121.2 2.2590   # SOURCE3 7 0.0603
-    bond_coeff @bond:py-sy harmonic 141.7 2.1820   # SOURCE3 5 0.0047
-    bond_coeff @bond:s4-s4 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s4-s6 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s4-sh harmonic 125.7 2.1680   # SOURCE3 3 0.0227
-    bond_coeff @bond:s4-ss harmonic 126.2 2.1660   # SOURCE3 5 0.0247
-    bond_coeff @bond:s6-s6 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s6-sh harmonic 142.6 2.1080   # SOURCE3 3 0.0144
-    bond_coeff @bond:s6-ss harmonic 139.6 2.1180   # SOURCE3 5 0.0209
-    bond_coeff @bond:sh-sh harmonic 158.9 2.0580   # SOURCE2 1 0.0000
-    bond_coeff @bond:sh-ss harmonic 155.8 2.0670   # SOURCE3 3 0.0029
-    bond_coeff @bond:s-s harmonic 169.0 2.0300   # SOURCE3 1 0.0000
-    bond_coeff @bond:s-s2 harmonic 229.2 1.8970   # SOURCE1 5 0.0000
-    bond_coeff @bond:s-s4 harmonic 152.8 2.0760   # SOURCE3 4 0.0345
-    bond_coeff @bond:s-s6 harmonic 166.0 2.0380   # SOURCE3 3 0.0311
-    bond_coeff @bond:s-sh harmonic 142.0 2.1100   # SOURCE3 2 0.0000
-    bond_coeff @bond:s-ss harmonic 148.5 2.0890   # SOURCE3 1 0.0000
-    bond_coeff @bond:ss-ss harmonic 161.7 2.0500   # SOURCE1 225 0.0015
-    bond_coeff @bond:sx-sx harmonic 80.9 2.3910   # SOURCE3 3 0.0185
-    bond_coeff @bond:sx-sy harmonic 105.3 2.2550   # SOURCE3 5 0.0737
-    bond_coeff @bond:sy-sy harmonic 106.4 2.2500   # SOURCE3 3 0.0289
-    bond_coeff @bond:br-cd harmonic 277.6 1.8847   # NEW 39
-    bond_coeff @bond:c1-cf harmonic 607.4 1.3153   # NEW 6
-    bond_coeff @bond:cd-f harmonic 368.6 1.3401   # NEW 24
-    bond_coeff @bond:cd-n4 harmonic 299.0 1.4930   # NEW 7
-    bond_coeff @bond:cd-nf harmonic 427.4 1.3790   # NEW 30
-    bond_coeff @bond:cd-no harmonic 367.4 1.4262   # NEW 133
-    bond_coeff @bond:cd-sh harmonic 257.9 1.7681   # NEW 8
-    bond_coeff @bond:cd-sx harmonic 231.3 1.8113   # NEW 16
-    bond_coeff @bond:cc-cy harmonic 330.9 1.5054   # NEW 10
-    bond_coeff @bond:cf-cl harmonic 292.6 1.7671   # NEW 24
-    bond_coeff @bond:cf-cx harmonic 337.0 1.4993   # NEW 5
-    bond_coeff @bond:cf-cy harmonic 323.0 1.5135   # NEW 17
-    bond_coeff @bond:cf-na harmonic 373.8 1.4207   # NEW 5
-    bond_coeff @bond:cf-ss harmonic 243.6 1.7906   # NEW 10
-    bond_coeff @bond:cq-na harmonic 420.5 1.3840   # NEW 7
-    bond_coeff @bond:cq-nb harmonic 486.7 1.3398   # NEW 70
-  } # (end of bond_coeffs)
-
-  write_once("Data Bonds By Type") {
-    @bond:ow-hw @atom:ow @atom:hw
-    @bond:hw-hw @atom:hw @atom:hw
-    @bond:br-br @atom:br @atom:br
-    @bond:br-c1 @atom:br @atom:c1
-    @bond:br-c2 @atom:br @atom:c2
-    @bond:br-c @atom:br @atom:c
-    @bond:br-c3 @atom:br @atom:c3
-    @bond:br-ca @atom:br @atom:ca
-    @bond:br-cc @atom:br @atom:cc
-    @bond:br-cx @atom:br @atom:cx
-    @bond:br-i @atom:br @atom:i
-    @bond:br-n1 @atom:br @atom:n1
-    @bond:br-n2 @atom:br @atom:n2
-    @bond:br-n @atom:br @atom:n
-    @bond:br-n3 @atom:br @atom:n3
-    @bond:br-n4 @atom:br @atom:n4
-    @bond:br-na @atom:br @atom:na
-    @bond:br-nh @atom:br @atom:nh
-    @bond:br-no @atom:br @atom:no
-    @bond:br-o @atom:br @atom:o
-    @bond:br-oh @atom:br @atom:oh
-    @bond:br-os @atom:br @atom:os
-    @bond:br-p2 @atom:br @atom:p2
-    @bond:br-p3 @atom:br @atom:p3
-    @bond:br-p4 @atom:br @atom:p4
-    @bond:br-p5 @atom:br @atom:p5
-    @bond:br-s @atom:br @atom:s
-    @bond:br-s4 @atom:br @atom:s4
-    @bond:br-s6 @atom:br @atom:s6
-    @bond:br-sh @atom:br @atom:sh
-    @bond:br-ss @atom:br @atom:ss
-    @bond:c1-c1 @atom:c1 @atom:c1
-    @bond:c1-c2 @atom:c1 @atom:c2
-    @bond:c1-c3 @atom:c1 @atom:c3
-    @bond:c1-ca @atom:c1 @atom:ca
-    @bond:c1-ce @atom:c1 @atom:ce
-    @bond:c1-cg @atom:c1 @atom:cg
-    @bond:c1-ch @atom:c1 @atom:ch
-    @bond:c1-cl @atom:c1 @atom:cl
-    @bond:c1-cx @atom:c1 @atom:cx
-    @bond:c1-f @atom:c1 @atom:f
-    @bond:c1-ha @atom:c1 @atom:ha
-    @bond:c1-hc @atom:c1 @atom:hc
-    @bond:c1-i @atom:c1 @atom:i
-    @bond:c1-n1 @atom:c1 @atom:n1
-    @bond:c1-n2 @atom:c1 @atom:n2
-    @bond:c1-n3 @atom:c1 @atom:n3
-    @bond:c1-n4 @atom:c1 @atom:n4
-    @bond:c1-n @atom:c1 @atom:n
-    @bond:c1-na @atom:c1 @atom:na
-    @bond:c1-ne @atom:c1 @atom:ne
-    @bond:c1-nf @atom:c1 @atom:nf
-    @bond:c1-nh @atom:c1 @atom:nh
-    @bond:c1-no @atom:c1 @atom:no
-    @bond:c1-o @atom:c1 @atom:o
-    @bond:c1-oh @atom:c1 @atom:oh
-    @bond:c1-os @atom:c1 @atom:os
-    @bond:c1-p2 @atom:c1 @atom:p2
-    @bond:c1-p3 @atom:c1 @atom:p3
-    @bond:c1-p4 @atom:c1 @atom:p4
-    @bond:c1-p5 @atom:c1 @atom:p5
-    @bond:c1-s2 @atom:c1 @atom:s2
-    @bond:c1-s @atom:c1 @atom:s
-    @bond:c1-s4 @atom:c1 @atom:s4
-    @bond:c1-s6 @atom:c1 @atom:s6
-    @bond:c1-sh @atom:c1 @atom:sh
-    @bond:c1-ss @atom:c1 @atom:ss
-    @bond:c2-c2 @atom:c2 @atom:c2
-    @bond:c2-c3 @atom:c2 @atom:c3
-    @bond:c2-ca @atom:c2 @atom:ca
-    @bond:c2-cc @atom:c2 @atom:cc
-    @bond:c2-cd @atom:c2 @atom:cd
-    @bond:c2-ce @atom:c2 @atom:ce
-    @bond:c2-cf @atom:c2 @atom:cf
-    @bond:c2-cl @atom:c2 @atom:cl
-    @bond:c2-cu @atom:c2 @atom:cu
-    @bond:c2-cx @atom:c2 @atom:cx
-    @bond:c2-cy @atom:c2 @atom:cy
-    @bond:c2-f @atom:c2 @atom:f
-    @bond:c2-h4 @atom:c2 @atom:h4
-    @bond:c2-h5 @atom:c2 @atom:h5
-    @bond:c2-ha @atom:c2 @atom:ha
-    @bond:c2-hc @atom:c2 @atom:hc
-    @bond:c2-hx @atom:c2 @atom:hx
-    @bond:c2-i @atom:c2 @atom:i
-    @bond:c2-n1 @atom:c2 @atom:n1
-    @bond:c2-n2 @atom:c2 @atom:n2
-    @bond:c2-n3 @atom:c2 @atom:n3
-    @bond:c2-n @atom:c2 @atom:n
-    @bond:c2-n4 @atom:c2 @atom:n4
-    @bond:c2-na @atom:c2 @atom:na
-    @bond:c2-nc @atom:c2 @atom:nc
-    @bond:c2-nd @atom:c2 @atom:nd
-    @bond:c2-ne @atom:c2 @atom:ne
-    @bond:c2-nf @atom:c2 @atom:nf
-    @bond:c2-nh @atom:c2 @atom:nh
-    @bond:c2-no @atom:c2 @atom:no
-    @bond:c2-o @atom:c2 @atom:o
-    @bond:c2-oh @atom:c2 @atom:oh
-    @bond:c2-os @atom:c2 @atom:os
-    @bond:c2-p2 @atom:c2 @atom:p2
-    @bond:c2-p3 @atom:c2 @atom:p3
-    @bond:c2-p4 @atom:c2 @atom:p4
-    @bond:c2-p5 @atom:c2 @atom:p5
-    @bond:c2-pe @atom:c2 @atom:pe
-    @bond:c2-pf @atom:c2 @atom:pf
-    @bond:c2-s2 @atom:c2 @atom:s2
-    @bond:c2-s @atom:c2 @atom:s
-    @bond:c2-s4 @atom:c2 @atom:s4
-    @bond:c2-s6 @atom:c2 @atom:s6
-    @bond:c2-sh @atom:c2 @atom:sh
-    @bond:c2-ss @atom:c2 @atom:ss
-    @bond:c3-c3 @atom:c3 @atom:c3
-    @bond:c3-ca @atom:c3 @atom:ca
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-    @bond:n3-na @atom:n3 @atom:na
-    @bond:n3-nh @atom:n3 @atom:nh
-    @bond:n3-no @atom:n3 @atom:no
-    @bond:n3-o @atom:n3 @atom:o
-    @bond:n3-oh @atom:n3 @atom:oh
-    @bond:n3-os @atom:n3 @atom:os
-    @bond:n3-p2 @atom:n3 @atom:p2
-    @bond:n3-p3 @atom:n3 @atom:p3
-    @bond:n3-p4 @atom:n3 @atom:p4
-    @bond:n3-p5 @atom:n3 @atom:p5
-    @bond:n3-py @atom:n3 @atom:py
-    @bond:n3-s @atom:n3 @atom:s
-    @bond:n3-s4 @atom:n3 @atom:s4
-    @bond:n3-s6 @atom:n3 @atom:s6
-    @bond:n3-sh @atom:n3 @atom:sh
-    @bond:n3-ss @atom:n3 @atom:ss
-    @bond:n3-sy @atom:n3 @atom:sy
-    @bond:n4-n4 @atom:n4 @atom:n4
-    @bond:n4-na @atom:n4 @atom:na
-    @bond:n4-nh @atom:n4 @atom:nh
-    @bond:n4-no @atom:n4 @atom:no
-    @bond:n4-o @atom:n4 @atom:o
-    @bond:n4-oh @atom:n4 @atom:oh
-    @bond:n4-os @atom:n4 @atom:os
-    @bond:n4-p2 @atom:n4 @atom:p2
-    @bond:n4-p3 @atom:n4 @atom:p3
-    @bond:n4-p4 @atom:n4 @atom:p4
-    @bond:n4-p5 @atom:n4 @atom:p5
-    @bond:n4-py @atom:n4 @atom:py
-    @bond:n4-s @atom:n4 @atom:s
-    @bond:n4-s4 @atom:n4 @atom:s4
-    @bond:n4-s6 @atom:n4 @atom:s6
-    @bond:n4-sh @atom:n4 @atom:sh
-    @bond:n4-ss @atom:n4 @atom:ss
-    @bond:na-na @atom:na @atom:na
-    @bond:na-nb @atom:na @atom:nb
-    @bond:na-nc @atom:na @atom:nc
-    @bond:na-nd @atom:na @atom:nd
-    @bond:na-nh @atom:na @atom:nh
-    @bond:na-no @atom:na @atom:no
-    @bond:na-o @atom:na @atom:o
-    @bond:na-oh @atom:na @atom:oh
-    @bond:na-os @atom:na @atom:os
-    @bond:na-p2 @atom:na @atom:p2
-    @bond:na-p3 @atom:na @atom:p3
-    @bond:na-p4 @atom:na @atom:p4
-    @bond:na-p5 @atom:na @atom:p5
-    @bond:na-pc @atom:na @atom:pc
-    @bond:na-pd @atom:na @atom:pd
-    @bond:na-py @atom:na @atom:py
-    @bond:na-s @atom:na @atom:s
-    @bond:na-s4 @atom:na @atom:s4
-    @bond:na-s6 @atom:na @atom:s6
-    @bond:na-sh @atom:na @atom:sh
-    @bond:na-ss @atom:na @atom:ss
-    @bond:na-sy @atom:na @atom:sy
-    @bond:nb-nb @atom:nb @atom:nb
-    @bond:nb-pb @atom:nb @atom:pb
-    @bond:nc-nc @atom:nc @atom:nc
-    @bond:nc-nd @atom:nc @atom:nd
-    @bond:nc-os @atom:nc @atom:os
-    @bond:nc-ss @atom:nc @atom:ss
-    @bond:nc-sy @atom:nc @atom:sy
-    @bond:nd-nd @atom:nd @atom:nd
-    @bond:nd-os @atom:nd @atom:os
-    @bond:nd-ss @atom:nd @atom:ss
-    @bond:nd-sy @atom:nd @atom:sy
-    @bond:ne-ne @atom:ne @atom:ne
-    @bond:ne-nf @atom:ne @atom:nf
-    @bond:ne-o @atom:ne @atom:o
-    @bond:ne-p2 @atom:ne @atom:p2
-    @bond:ne-pe @atom:ne @atom:pe
-    @bond:ne-px @atom:ne @atom:px
-    @bond:ne-py @atom:ne @atom:py
-    @bond:ne-s @atom:ne @atom:s
-    @bond:ne-sx @atom:ne @atom:sx
-    @bond:ne-sy @atom:ne @atom:sy
-    @bond:nf-nf @atom:nf @atom:nf
-    @bond:nf-o @atom:nf @atom:o
-    @bond:nf-p2 @atom:nf @atom:p2
-    @bond:nf-pf @atom:nf @atom:pf
-    @bond:nf-px @atom:nf @atom:px
-    @bond:nf-py @atom:nf @atom:py
-    @bond:nf-s @atom:nf @atom:s
-    @bond:nf-sx @atom:nf @atom:sx
-    @bond:nf-sy @atom:nf @atom:sy
-    @bond:nh-nh @atom:nh @atom:nh
-    @bond:nh-no @atom:nh @atom:no
-    @bond:nh-o @atom:nh @atom:o
-    @bond:nh-oh @atom:nh @atom:oh
-    @bond:nh-os @atom:nh @atom:os
-    @bond:nh-p2 @atom:nh @atom:p2
-    @bond:nh-p3 @atom:nh @atom:p3
-    @bond:nh-p4 @atom:nh @atom:p4
-    @bond:nh-p5 @atom:nh @atom:p5
-    @bond:nh-s @atom:nh @atom:s
-    @bond:nh-s4 @atom:nh @atom:s4
-    @bond:nh-s6 @atom:nh @atom:s6
-    @bond:nh-sh @atom:nh @atom:sh
-    @bond:nh-ss @atom:nh @atom:ss
-    @bond:nh-sy @atom:nh @atom:sy
-    @bond:n-n1 @atom:n @atom:n1
-    @bond:n-n2 @atom:n @atom:n2
-    @bond:n-n3 @atom:n @atom:n3
-    @bond:n-n4 @atom:n @atom:n4
-    @bond:n-n @atom:n @atom:n
-    @bond:n-na @atom:n @atom:na
-    @bond:n-nc @atom:n @atom:nc
-    @bond:n-nd @atom:n @atom:nd
-    @bond:n-nh @atom:n @atom:nh
-    @bond:n-no @atom:n @atom:no
-    @bond:n-o @atom:n @atom:o
-    @bond:n-oh @atom:n @atom:oh
-    @bond:no-no @atom:no @atom:no
-    @bond:no-o @atom:no @atom:o
-    @bond:no-oh @atom:no @atom:oh
-    @bond:no-os @atom:no @atom:os
-    @bond:no-p2 @atom:no @atom:p2
-    @bond:no-p3 @atom:no @atom:p3
-    @bond:no-p4 @atom:no @atom:p4
-    @bond:no-p5 @atom:no @atom:p5
-    @bond:no-s @atom:no @atom:s
-    @bond:n-os @atom:n @atom:os
-    @bond:no-s4 @atom:no @atom:s4
-    @bond:no-s6 @atom:no @atom:s6
-    @bond:no-sh @atom:no @atom:sh
-    @bond:no-ss @atom:no @atom:ss
-    @bond:n-p2 @atom:n @atom:p2
-    @bond:n-p3 @atom:n @atom:p3
-    @bond:n-p4 @atom:n @atom:p4
-    @bond:n-p5 @atom:n @atom:p5
-    @bond:n-pc @atom:n @atom:pc
-    @bond:n-pd @atom:n @atom:pd
-    @bond:n-s @atom:n @atom:s
-    @bond:n-s4 @atom:n @atom:s4
-    @bond:n-s6 @atom:n @atom:s6
-    @bond:n-sh @atom:n @atom:sh
-    @bond:n-ss @atom:n @atom:ss
-    @bond:n-sy @atom:n @atom:sy
-    @bond:oh-oh @atom:oh @atom:oh
-    @bond:oh-os @atom:oh @atom:os
-    @bond:oh-p2 @atom:oh @atom:p2
-    @bond:oh-p3 @atom:oh @atom:p3
-    @bond:oh-p4 @atom:oh @atom:p4
-    @bond:oh-p5 @atom:oh @atom:p5
-    @bond:oh-py @atom:oh @atom:py
-    @bond:oh-s @atom:oh @atom:s
-    @bond:oh-s4 @atom:oh @atom:s4
-    @bond:oh-s6 @atom:oh @atom:s6
-    @bond:oh-sh @atom:oh @atom:sh
-    @bond:oh-ss @atom:oh @atom:ss
-    @bond:oh-sy @atom:oh @atom:sy
-    @bond:o-o @atom:o @atom:o
-    @bond:o-oh @atom:o @atom:oh
-    @bond:o-os @atom:o @atom:os
-    @bond:o-p2 @atom:o @atom:p2
-    @bond:o-p3 @atom:o @atom:p3
-    @bond:o-p4 @atom:o @atom:p4
-    @bond:o-p5 @atom:o @atom:p5
-    @bond:o-pe @atom:o @atom:pe
-    @bond:o-pf @atom:o @atom:pf
-    @bond:o-px @atom:o @atom:px
-    @bond:o-py @atom:o @atom:py
-    @bond:o-s @atom:o @atom:s
-    @bond:o-s2 @atom:o @atom:s2
-    @bond:o-s4 @atom:o @atom:s4
-    @bond:o-s6 @atom:o @atom:s6
-    @bond:o-sh @atom:o @atom:sh
-    @bond:os-os @atom:os @atom:os
-    @bond:os-p2 @atom:os @atom:p2
-    @bond:os-p3 @atom:os @atom:p3
-    @bond:os-p4 @atom:os @atom:p4
-    @bond:os-p5 @atom:os @atom:p5
-    @bond:os-py @atom:os @atom:py
-    @bond:os-s @atom:os @atom:s
-    @bond:o-ss @atom:o @atom:ss
-    @bond:os-s4 @atom:os @atom:s4
-    @bond:os-s6 @atom:os @atom:s6
-    @bond:os-sh @atom:os @atom:sh
-    @bond:os-ss @atom:os @atom:ss
-    @bond:os-sy @atom:os @atom:sy
-    @bond:o-sx @atom:o @atom:sx
-    @bond:o-sy @atom:o @atom:sy
-    @bond:p2-p2 @atom:p2 @atom:p2
-    @bond:p2-p3 @atom:p2 @atom:p3
-    @bond:p2-p4 @atom:p2 @atom:p4
-    @bond:p2-p5 @atom:p2 @atom:p5
-    @bond:p2-pe @atom:p2 @atom:pe
-    @bond:p2-pf @atom:p2 @atom:pf
-    @bond:p2-s @atom:p2 @atom:s
-    @bond:p2-s4 @atom:p2 @atom:s4
-    @bond:p2-s6 @atom:p2 @atom:s6
-    @bond:p2-sh @atom:p2 @atom:sh
-    @bond:p2-ss @atom:p2 @atom:ss
-    @bond:p3-p3 @atom:p3 @atom:p3
-    @bond:p3-p4 @atom:p3 @atom:p4
-    @bond:p3-p5 @atom:p3 @atom:p5
-    @bond:p3-s @atom:p3 @atom:s
-    @bond:p3-s4 @atom:p3 @atom:s4
-    @bond:p3-s6 @atom:p3 @atom:s6
-    @bond:p3-sh @atom:p3 @atom:sh
-    @bond:p3-ss @atom:p3 @atom:ss
-    @bond:p4-p4 @atom:p4 @atom:p4
-    @bond:p4-p5 @atom:p4 @atom:p5
-    @bond:p4-s @atom:p4 @atom:s
-    @bond:p4-s4 @atom:p4 @atom:s4
-    @bond:p4-s6 @atom:p4 @atom:s6
-    @bond:p4-sh @atom:p4 @atom:sh
-    @bond:p4-ss @atom:p4 @atom:ss
-    @bond:p5-p5 @atom:p5 @atom:p5
-    @bond:p5-s @atom:p5 @atom:s
-    @bond:p5-s4 @atom:p5 @atom:s4
-    @bond:p5-s6 @atom:p5 @atom:s6
-    @bond:p5-sh @atom:p5 @atom:sh
-    @bond:p5-ss @atom:p5 @atom:ss
-    @bond:pe-pe @atom:pe @atom:pe
-    @bond:pe-pf @atom:pe @atom:pf
-    @bond:pe-px @atom:pe @atom:px
-    @bond:pe-py @atom:pe @atom:py
-    @bond:pe-s @atom:pe @atom:s
-    @bond:pe-sx @atom:pe @atom:sx
-    @bond:pe-sy @atom:pe @atom:sy
-    @bond:pf-pf @atom:pf @atom:pf
-    @bond:pf-px @atom:pf @atom:px
-    @bond:pf-py @atom:pf @atom:py
-    @bond:pf-s @atom:pf @atom:s
-    @bond:pf-sx @atom:pf @atom:sx
-    @bond:pf-sy @atom:pf @atom:sy
-    @bond:px-py @atom:px @atom:py
-    @bond:px-sx @atom:px @atom:sx
-    @bond:px-sy @atom:px @atom:sy
-    @bond:py-py @atom:py @atom:py
-    @bond:py-sx @atom:py @atom:sx
-    @bond:py-sy @atom:py @atom:sy
-    @bond:s4-s4 @atom:s4 @atom:s4
-    @bond:s4-s6 @atom:s4 @atom:s6
-    @bond:s4-sh @atom:s4 @atom:sh
-    @bond:s4-ss @atom:s4 @atom:ss
-    @bond:s6-s6 @atom:s6 @atom:s6
-    @bond:s6-sh @atom:s6 @atom:sh
-    @bond:s6-ss @atom:s6 @atom:ss
-    @bond:sh-sh @atom:sh @atom:sh
-    @bond:sh-ss @atom:sh @atom:ss
-    @bond:s-s @atom:s @atom:s
-    @bond:s-s2 @atom:s @atom:s2
-    @bond:s-s4 @atom:s @atom:s4
-    @bond:s-s6 @atom:s @atom:s6
-    @bond:s-sh @atom:s @atom:sh
-    @bond:s-ss @atom:s @atom:ss
-    @bond:ss-ss @atom:ss @atom:ss
-    @bond:sx-sx @atom:sx @atom:sx
-    @bond:sx-sy @atom:sx @atom:sy
-    @bond:sy-sy @atom:sy @atom:sy
-    @bond:br-cd @atom:br @atom:cd
-    @bond:c1-cf @atom:c1 @atom:cf
-    @bond:cd-f @atom:cd @atom:f
-    @bond:cd-n4 @atom:cd @atom:n4
-    @bond:cd-nf @atom:cd @atom:nf
-    @bond:cd-no @atom:cd @atom:no
-    @bond:cd-sh @atom:cd @atom:sh
-    @bond:cd-sx @atom:cd @atom:sx
-    @bond:cc-cy @atom:cc @atom:cy
-    @bond:cf-cl @atom:cf @atom:cl
-    @bond:cf-cx @atom:cf @atom:cx
-    @bond:cf-cy @atom:cf @atom:cy
-    @bond:cf-na @atom:cf @atom:na
-    @bond:cf-ss @atom:cf @atom:ss
-    @bond:cq-na @atom:cq @atom:na
-    @bond:cq-nb @atom:cq @atom:nb
-  } # (end of Bonds By Type)
-
-  write_once("In Settings") {
-    angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52   # AMBER 1 TIP3P_water
-    angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74   # AMBER 1 (found_in_crystallographic_water_with_3_bonds)
-    angle_coeff @angle:br-c1-br harmonic 57.76 180.00   # Guess 0
-    angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46   # SOURCE4 188 0.6631
-    angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-f harmonic 61.02 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38   # SOURCE3 41 2.0683
-    angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-i harmonic 49.80 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56   # SOURCE3 3 0.3096
-    angle_coeff @angle:c1-c1-n harmonic 62.13 177.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-na harmonic 61.23 176.75   # SOURCE3 8 2.9328
-    angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27   # SOURCE3 3 0.2357
-    angle_coeff @angle:c1-c1-no harmonic 59.38 180.00   # SOURCE3 3 0.0000
-    angle_coeff @angle:c1-c1-o harmonic 66.79 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-os harmonic 62.77 176.42   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s harmonic 55.65 179.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01   # SOURCE4 6 0.4656
-    angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c2-c1-o harmonic 63.07 179.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00   # Guess 0
-    angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52   # SOURCE4 39 0.5063
-    angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50   # SOURCE4 77 0.5443
-    angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00   # Guess 0
-    angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00   # SOURCE3 1
-    angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41   # SOURCE3 22 2.4947
-    angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41   # SOURCE3 22 same_as_cg-c1-ha
-    angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00   # Guess 0
-    angle_coeff @angle:f-c1-f harmonic 58.19 180.00   # Guess 0
-    angle_coeff @angle:i-c1-i harmonic 53.41 180.00   # Guess 0
-    angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01   # SOURCE3 1
-    angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43   # SOURCE4 7 0.7877
-    angle_coeff @angle:n1-c1-os harmonic 64.72 178.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00   # Guess 0
-    angle_coeff @angle:n2-c1-o harmonic 69.15 171.79   # SOURCE3 2 0.3594
-    angle_coeff @angle:n2-c1-s harmonic 57.48 176.01   # SOURCE4 9 0.1123
-    angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00   # Guess 0
-    angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00   # Guess 0
-    angle_coeff @angle:na-c1-na harmonic 58.62 180.00   # Guess 0
-    angle_coeff @angle:ne-c1-o harmonic 69.39 172.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-c1-s harmonic 57.59 175.81   # SOURCE4 8 0.2356
-    angle_coeff @angle:nf-c1-o harmonic 69.39 172.33   # SOURCE3 1 same_as_ne-c1-o
-    angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00   # Guess 0
-    angle_coeff @angle:n-c1-n harmonic 60.03 180.00   # Guess 0
-    angle_coeff @angle:no-c1-no harmonic 56.83 180.00   # Guess 0
-    angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00   # Guess 0
-    angle_coeff @angle:o-c1-o harmonic 69.27 180.00   # Guess 0
-    angle_coeff @angle:os-c1-os harmonic 60.96 180.00   # Guess 0
-    angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00   # Guess 0
-    angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00   # Guess 0
-    angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00   # Guess 0
-    angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00   # Guess 0
-    angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00   # Guess 0
-    angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00   # Guess 0
-    angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00   # Guess 0
-    angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00   # Guess 0
-    angle_coeff @angle:s-c1-s harmonic 54.63 180.00   # Guess 0
-    angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00   # Guess 0
-    angle_coeff @angle:br-c2-br harmonic 68.56 115.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96   # SOURCE4 6 0.4902
-    angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33   # SOURCE4 6 0.5872
-    angle_coeff @angle:br-c2-ce harmonic 63.21 121.59   # SOURCE4 7 0.7078
-    angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94   # SOURCE4 6 0.4017
-    angle_coeff @angle:br-c2-ha harmonic 43.18 113.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92   # SOURCE4 17 0.7576
-    angle_coeff @angle:c1-c2-f harmonic 67.99 124.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37   # SOURCE3 8 0.0055
-    angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81   # SOURCE3 10 0.3843
-    angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42   # SOURCE3 41 2.6057
-    angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00   # SOURCE3 1
-    angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21   # SOURCE3 2 0.3418
-    angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21   # SOURCE3 2 same_as_c2-c2-cc
-    angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85   # SOURCE4 23 0.6711
-    angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40   # SOURCE4 12 1.8494
-    angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-c2-f harmonic 68.11 122.92   # SOURCE4 12 0.5301
-    angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54   # SOURCE4 69 1.1900
-    angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94   # SOURCE3 254 1.3150
-    angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70   # SOURCE3 1
-    angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45   # SOURCE3 3 0.0219
-    angle_coeff @angle:c2-c2-i harmonic 56.28 121.03   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98   # HF/6-31G* 1
-    angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55   # SOURCE3 1
-    angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52   # SOURCE3 5 1.2656
-    angle_coeff @angle:c2-c2-n harmonic 68.86 123.20   # SOURCE4 15 1.8657
-    angle_coeff @angle:c2-c2-na harmonic 69.83 121.38   # SOURCE3 26 6.9463
-    angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99   # SOURCE3 7 0.9929
-    angle_coeff @angle:c2-c2-no harmonic 67.52 124.09   # SOURCE4 6 1.2772
-    angle_coeff @angle:c2-c2-o harmonic 71.92 130.89   # SOURCE3 2 0.0201
-    angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07   # SOURCE4 6 1.0883
-    angle_coeff @angle:c2-c2-os harmonic 71.04 121.89   # SOURCE4 33 1.3457
-    angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83   # SOURCE3 5 2.1222
-    angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s harmonic 61.25 129.37   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70   # SOURCE3 3 1.3390
-    angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86   # SOURCE4 13 1.7467
-    angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52   # SOURCE3 15 3.1001
-    angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39   # CORR 27
-    angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39   # CORR 27
-    angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08   # CORR 1288
-    angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08   # CORR 1288
-    angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25   # SOURCE4 22 2.1707
-    angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30   # SOURCE3 33 1.7453
-    angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00   # SOURCE3 1
-    angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52   # SOURCE4 141 2.2935
-    angle_coeff @angle:c3-c2-n harmonic 66.79 114.80   # SOURCE4 12 1.8112
-    angle_coeff @angle:c3-c2-na harmonic 64.95 122.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15   # SOURCE3 4 0.2197
-    angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15   # SOURCE3 4 same_as_c3-c2-ne
-    angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59   # SOURCE3 6 2.2622
-    angle_coeff @angle:c3-c2-o harmonic 67.88 123.18   # SOURCE4 5 0.9226
-    angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04   # SOURCE4 36 2.0110
-    angle_coeff @angle:c3-c2-os harmonic 68.77 112.69   # SOURCE4 50 2.4254
-    angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c2-s harmonic 62.79 115.44   # SOURCE3 2 0.0115
-    angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66   # SOURCE4 45 1.9732
-    angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88   # SOURCE3 1
-    angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30   # SOURCE3 1
-    angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70   # SOURCE3 1
-    angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70   # SOURCE3 1
-    angle_coeff @angle:c-c2-c harmonic 66.57 118.88   # SOURCE3 1
-    angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33   # SOURCE4 7 0.0865
-    angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
-    angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96   # SOURCE4 10 0.7347
-    angle_coeff @angle:cc-c2-o harmonic 72.80 123.59   # SOURCE4 6 0.0560
-    angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
-    angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90   # SOURCE4 11 0.3570
-    angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29   # SOURCE4 75 1.4008
-    angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19   # SOURCE3 122 0.5318
-    angle_coeff @angle:ce-c2-na harmonic 68.82 123.71   # SOURCE4 6 2.0109
-    angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72   # SOURCE4 93 2.2537
-    angle_coeff @angle:ce-c2-no harmonic 68.45 119.65   # SOURCE4 5 0.9817
-    angle_coeff @angle:ce-c2-o harmonic 73.66 123.08   # SOURCE4 5 0.2391
-    angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27   # SOURCE4 42 1.8111
-    angle_coeff @angle:ce-c2-os harmonic 70.47 122.52   # SOURCE4 51 2.4680
-    angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19   # SOURCE3 122 same_as_ce-c2-ha
-    angle_coeff @angle:c-c2-ha harmonic 47.67 121.33   # SOURCE3 4 0.2462
-    angle_coeff @angle:c-c2-hc harmonic 48.00 119.70   # SOURCE3 1
-    angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27   # SOURCE4 10 0.5850
-    angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77   # SOURCE4 9 0.6228
-    angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89   # SOURCE4 15 0.3682
-    angle_coeff @angle:f-c2-f harmonic 70.67 109.60   # SOURCE2 2 0.6000
-    angle_coeff @angle:f-c2-ha harmonic 51.25 110.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69   # SOURCE4 13 1.3105
-    angle_coeff @angle:h4-c2-n harmonic 50.48 113.57   # SOURCE4 26 1.0283
-    angle_coeff @angle:h4-c2-na harmonic 51.03 113.22   # SOURCE4 9 0.6345
-    angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63   # SOURCE4 10 1.6786
-    angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64   # SOURCE4 31 1.0081
-    angle_coeff @angle:h4-c2-no harmonic 49.39 113.38   # SOURCE4 6 0.1240
-    angle_coeff @angle:h4-c2-os harmonic 52.23 113.70   # SOURCE3 13 2.0464
-    angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47   # SOURCE3 9 2.5335
-    angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16   # SOURCE4 27 1.8999
-    angle_coeff @angle:h5-c2-na harmonic 48.23 126.39   # SOURCE3 4 0.3299
-    angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62   # SOURCE4 17 1.3235
-    angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93   # SOURCE4 50 0.8394
-    angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65   # SOURCE3 349 1.3426
-    angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76   # SOURCE3 8 0.6632
-    angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54   # SOURCE3 92 1.4571
-    angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54   # SOURCE3 1
-    angle_coeff @angle:ha-c2-n harmonic 50.49 113.40   # SOURCE3 4 1.2182
-    angle_coeff @angle:ha-c2-na harmonic 51.18 112.42   # SOURCE3 8 0.6507
-    angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18   # SOURCE3 68 0.6824
-    angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18   # SOURCE3 68 same_as_ha-c2-ne
-    angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68   # SOURCE3 13 2.5734
-    angle_coeff @angle:ha-c2-no harmonic 49.64 112.14   # SOURCE3 2 0.0264
-    angle_coeff @angle:ha-c2-o harmonic 55.30 117.23   # SOURCE3 2 0.0201
-    angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-os harmonic 52.43 112.69   # SOURCE3 13 2.5851
-    angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48   # SOURCE3 122 0.4329
-    angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31   # SOURCE3 3 0.0000
-    angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86   # SOURCE3 1
-    angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46   # SOURCE3 104 0.7821
-    angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46   # SOURCE3 104 same_as_ha-c2-pe
-    angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s harmonic 43.42 115.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72   # SOURCE3 7 2.7543
-    angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n harmonic 50.35 114.04   # SOURCE3 1
-    angle_coeff @angle:hc-c2-na harmonic 49.73 119.10   # SOURCE3 1
-    angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36   # SOURCE3 1
-    angle_coeff @angle:hc-c2-no harmonic 49.64 112.12   # SOURCE3 1
-    angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22   # SOURCE3 1
-    angle_coeff @angle:hc-c2-os harmonic 51.65 116.11   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45   # SOURCE3 1
-    angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63   # SOURCE3 1
-    angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62   # SOURCE3 1
-    angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03   # SOURCE3 3 0.3873
-    angle_coeff @angle:i-c2-i harmonic 60.96 117.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15   # HF/6-31G* 1
-    angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05   # SOURCE4 6 0.3318
-    angle_coeff @angle:n2-c2-na harmonic 71.71 123.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27   # SOURCE3 12 2.4114
-    angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-os harmonic 74.32 119.82   # SOURCE4 20 1.2664
-    angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47   # SOURCE3 1
-    angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26   # SOURCE4 7 2.4226
-    angle_coeff @angle:na-c2-na harmonic 73.65 109.33   # SOURCE3 3 3.0187
-    angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56   # CORR 128
-    angle_coeff @angle:ne-c2-os harmonic 74.86 118.76   # SOURCE4 5 0.3382
-    angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06   # SOURCE4 9 1.3423
-    angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56   # CORR 128
-    angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72   # SOURCE4 257 1.8176
-    angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16   # SOURCE4 7 0.8698
-    angle_coeff @angle:nh-c2-os harmonic 74.32 114.29   # SOURCE4 18 1.0900
-    angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55   # SOURCE4 37 1.1778
-    angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95   # SOURCE3 2 5.0202
-    angle_coeff @angle:n-c2-n harmonic 71.55 113.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-na harmonic 74.57 105.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-ne harmonic 70.89 125.38   # SOURCE4 10 1.6819
-    angle_coeff @angle:n-c2-nh harmonic 74.20 109.14   # SOURCE4 22 1.5634
-    angle_coeff @angle:no-c2-no harmonic 69.43 113.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-ss harmonic 66.83 111.06   # SOURCE4 9 0.5522
-    angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c2-o harmonic 80.23 121.69   # SOURCE3 1
-    angle_coeff @angle:o-c2-oh harmonic 76.69 121.23   # SOURCE4 6 0.0958
-    angle_coeff @angle:o-c2-s harmonic 64.15 127.68   # SOURCE3 2 0.0547
-    angle_coeff @angle:os-c2-os harmonic 74.21 115.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80   # SOURCE3 1
-    angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95   # SOURCE3 1
-    angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97   # SOURCE3 1
-    angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82   # SOURCE3 1
-    angle_coeff @angle:s-c2-s harmonic 62.47 121.67   # SOURCE3 1
-    angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c3-br harmonic 67.46 109.03   # SOURCE4 6 0.5435
-    angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80   # SOURCE2 3 0.2160
-    angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25   # SOURCE3 10 0.5685
-    angle_coeff @angle:br-c3-c harmonic 62.92 110.37   # SOURCE4 13 2.4747
-    angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04   # SOURCE3 5 0.3092
-    angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10   # SOURCE4 7 0.2378
-    angle_coeff @angle:br-c3-hc harmonic 42.40 106.50   # SOURCE3 1
-    angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11   # SOURCE4 12 0.7366
-    angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42   # SOURCE4 197 1.2106
-    angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95   # SOURCE4 28 1.1203
-    angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20   # CORR 13
-    angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20   # CORR 13
-    angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63   # SOURCE2 3 1.2257
-    angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29   # SOURCE4 133 0.5701
-    angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75   # SOURCE3 12 0.8436
-    angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05   # SOURCE4 17 0.2587
-    angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59   # SOURCE4 28 0.9555
-    angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04   # SOURCE4 11 0.5701
-    angle_coeff @angle:c1-c3-n harmonic 67.41 112.08   # SOURCE4 18 0.9568
-    angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79   # SOURCE4 8 0.9453
-    angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14   # SOURCE4 39 0.6500
-    angle_coeff @angle:c1-c3-os harmonic 69.27 108.88   # SOURCE4 31 0.9597
-    angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08   # SOURCE4 153 0.7742
-    angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44   # SOURCE4 2891 1.7167
-    angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45   # SOURCE4 141 1.6755
-    angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64   # CORR 32
-    angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64   # CORR 32
-    angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87   # CORR 38
-    angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87   # CORR 38
-    angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07   # SOURCE4 6 0.9936
-    angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62   # SOURCE4 17 1.3287
-    angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33   # SOURCE4 58 0.9262
-    angle_coeff @angle:c2-c3-f harmonic 66.52 110.96   # SOURCE4 25 0.2829
-    angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46   # SOURCE3 17 1.1525
-    angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19   # SOURCE4 17 0.8311
-    angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49   # SOURCE3 159 0.7479
-    angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45   # SOURCE4 20 0.9004
-    angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99   # SOURCE4 10 1.2025
-    angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52   # SOURCE4 158 1.4012
-    angle_coeff @angle:c2-c3-n harmonic 66.73 111.38   # SOURCE4 67 1.7559
-    angle_coeff @angle:c2-c3-na harmonic 66.24 113.30   # SOURCE4 27 1.2945
-    angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27   # SOURCE4 56 1.8018
-    angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21   # SOURCE4 220 1.4197
-    angle_coeff @angle:c2-c3-os harmonic 68.45 108.48   # SOURCE4 204 1.6082
-    angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73   # SOURCE4 6 0.1722
-    angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97   # SOURCE3 2 2.2248
-    angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63   # SOURCE3 507 2.7845
-    angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09   # SOURCE4 3859 1.5523
-    angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89   # CORR 700
-    angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89   # CORR 700
-    angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06   # CORR 490
-    angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06   # CORR 490
-    angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33   # SOURCE3 20 1.1495
-    angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82   # SOURCE4 179 2.4814
-    angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62   # SOURCE3 5 2.0747
-    angle_coeff @angle:c3-c3-f harmonic 66.22 109.41   # SOURCE3 18 1.1878
-    angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07   # SOURCE3 457 1.1542
-    angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59   # SOURCE3 8 1.1217
-    angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05   # SOURCE3 2092 0.6991
-    angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74   # SOURCE3 15 1.2365
-    angle_coeff @angle:c3-c3-i harmonic 58.48 110.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86   # SOURCE4 9 0.8093
-    angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16   # SOURCE3 8 1.4079
-    angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38   # SOURCE3 69 2.9054
-    angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32   # SOURCE4 567 2.4412
-    angle_coeff @angle:c3-c3-n harmonic 65.85 112.13   # SOURCE3 31 2.0700
-    angle_coeff @angle:c3-c3-na harmonic 65.73 112.81   # SOURCE4 595 1.5050
-    angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45   # SOURCE4 1514 1.3881
-    angle_coeff @angle:c3-c3-no harmonic 65.21 109.27   # SOURCE4 25 1.1817
-    angle_coeff @angle:c3-c3-o harmonic 68.59 112.97   # SOURCE4 14 1.0277
-    angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43   # SOURCE3 48 1.5023
-    angle_coeff @angle:c3-c3-os harmonic 67.78 108.42   # SOURCE3 122 1.6759
-    angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19   # SOURCE4 15 0.2974
-    angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32   # SOURCE4 106 1.1753
-    angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07   # SOURCE4 38 0.8510
-    angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00   # SOURCE4 152 1.4278
-    angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02   # SOURCE4 80 1.3442
-    angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69   # SOURCE3 24 2.1842
-    angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91   # SOURCE4 22 0.9248
-    angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26   # SOURCE4 385 1.7047
-    angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38   # CORR 69
-    angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38   # CORR 69
-    angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33   # SOURCE4 51 1.1929
-    angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31   # SOURCE4 16 0.8077
-    angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10   # SOURCE4 5 2.1117
-    angle_coeff @angle:ca-c3-f harmonic 66.14 111.76   # SOURCE4 449 0.3492
-    angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95   # SOURCE3 12 1.1170
-    angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66   # SOURCE4 29 1.2184
-    angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15   # SOURCE3 47 1.2602
-    angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44   # SOURCE4 33 0.4691
-    angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49   # SOURCE4 22 1.1043
-    angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13   # SOURCE4 387 1.2309
-    angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54   # SOURCE4 22 2.3986
-    angle_coeff @angle:ca-c3-n harmonic 66.29 112.43   # SOURCE4 201 1.5133
-    angle_coeff @angle:ca-c3-na harmonic 66.27 112.81   # SOURCE4 104 1.5807
-    angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51   # SOURCE3 1 same_as_ca-c3-nc
-    angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41   # SOURCE4 147 1.0074
-    angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55   # SOURCE4 348 1.2310
-    angle_coeff @angle:ca-c3-os harmonic 68.19 108.89   # SOURCE4 411 1.0102
-    angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41   # SOURCE4 19 1.4444
-    angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36   # SOURCE4 15 1.4775
-    angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66   # SOURCE4 78 1.4797
-    angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80   # SOURCE4 16 0.5396
-    angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64   # SOURCE4 11 1.0678
-    angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32   # SOURCE4 92 1.8522
-    angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53   # SOURCE3 62 1.9636
-    angle_coeff @angle:c-c3-c harmonic 64.06 111.61   # SOURCE4 151 2.1872
-    angle_coeff @angle:c-c3-ca harmonic 64.13 110.99   # SOURCE4 481 1.7257
-    angle_coeff @angle:c-c3-cc harmonic 63.89 112.89   # CORR 104
-    angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05   # CORR 19
-    angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55   # SOURCE4 5 1.4317
-    angle_coeff @angle:c-c3-cd harmonic 63.89 112.89   # CORR 104
-    angle_coeff @angle:c-c3-ce harmonic 64.02 111.98   # SOURCE4 16 2.1388
-    angle_coeff @angle:cc-c3-f harmonic 66.70 111.22   # CORR 69
-    angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
-    angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
-    angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02   # SOURCE4 9 0.7503
-    angle_coeff @angle:c-c3-cl harmonic 57.94 111.16   # SOURCE4 41 1.2257
-    angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47   # SOURCE4 11 0.5153
-    angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17   # CORR 111
-    angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58   # SOURCE4 6 1.1723
-    angle_coeff @angle:cc-c3-n harmonic 66.84 111.71   # CORR 32
-    angle_coeff @angle:cc-c3-na harmonic 66.43 113.39   # SOURCE4 8 0.8010
-    angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38   # CORR 21
-    angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10   # CORR 116
-    angle_coeff @angle:cc-c3-os harmonic 68.51 109.01   # CORR 91
-    angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23   # SOURCE4 6 0.7766
-    angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02   # SOURCE3 1 same_as_cd-c3-sh
-    angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06   # CORR 43
-    angle_coeff @angle:c-c3-cx harmonic 64.08 111.09   # SOURCE4 9 1.2357
-    angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05   # CORR 19
-    angle_coeff @angle:cd-c3-f harmonic 66.70 111.22   # CORR 69
-    angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
-    angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
-    angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17   # CORR 111
-    angle_coeff @angle:cd-c3-n harmonic 66.84 111.71   # CORR 32
-    angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04   # SOURCE3 2 same_as_cc-c3-nc
-    angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38   # CORR 21
-    angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10   # CORR 116
-    angle_coeff @angle:cd-c3-os harmonic 68.51 109.01   # CORR 91
-    angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06   # CORR 43
-    angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44   # SOURCE4 18 0.3695
-    angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85   # CORR 55
-    angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59   # CORR 119
-    angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98   # SOURCE3 27 0.1559
-    angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83   # CORR 28
-    angle_coeff @angle:ce-c3-n harmonic 67.09 110.41   # SOURCE4 6 1.1405
-    angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05   # SOURCE4 17 1.5159
-    angle_coeff @angle:ce-c3-os harmonic 68.64 108.10   # SOURCE4 16 1.9583
-    angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10   # SOURCE4 7 2.0156
-    angle_coeff @angle:c-c3-f harmonic 66.82 109.98   # SOURCE4 38 0.9895
-    angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85   # CORR 55
-    angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59   # CORR 119
-    angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98   # SOURCE3 27 same_as_ce-c3-hc
-    angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83   # CORR 28
-    angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66   # SOURCE3 66 1.4015
-    angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69   # SOURCE4 38 1.0614
-    angle_coeff @angle:c-c3-hc harmonic 47.20 109.68   # SOURCE3 614 0.6426
-    angle_coeff @angle:c-c3-hx harmonic 47.23 109.54   # SOURCE4 47 0.6627
-    angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03   # SOURCE2 6 1.1324
-    angle_coeff @angle:cl-c3-f harmonic 59.15 109.02   # SOURCE4 15 0.3609
-    angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93   # SOURCE3 19 1.1883
-    angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14   # SOURCE4 50 0.5973
-    angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65   # SOURCE2 2 2.2500
-    angle_coeff @angle:cl-c3-os harmonic 60.38 111.40   # SOURCE4 8 0.8275
-    angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94   # SOURCE4 10 1.4625
-    angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55   # SOURCE4 55 1.4579
-    angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14   # SOURCE4 629 1.6673
-    angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21   # SOURCE4 27 1.5388
-    angle_coeff @angle:c-c3-n harmonic 66.67 111.56   # SOURCE3 28 1.7981
-    angle_coeff @angle:c-c3-na harmonic 66.81 111.37   # SOURCE4 31 1.6229
-    angle_coeff @angle:c-c3-nh harmonic 67.36 109.43   # SOURCE4 42 1.7022
-    angle_coeff @angle:c-c3-oh harmonic 68.65 108.70   # SOURCE4 299 1.3415
-    angle_coeff @angle:c-c3-os harmonic 68.03 109.82   # SOURCE3 10 2.0612
-    angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41   # SOURCE4 15 2.2683
-    angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22   # SOURCE4 5 2.0076
-    angle_coeff @angle:c-c3-sh harmonic 62.46 108.82   # SOURCE4 12 0.8354
-    angle_coeff @angle:c-c3-ss harmonic 61.70 111.58   # SOURCE3 5 1.9506
-    angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58   # SOURCE4 7 1.2211
-    angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64   # SOURCE4 175 0.8822
-    angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20   # SOURCE4 356 0.8798
-    angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81   # SOURCE4 12 0.0977
-    angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22   # SOURCE4 33 1.3978
-    angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51   # SOURCE4 12 0.0760
-    angle_coeff @angle:cx-c3-n harmonic 66.22 112.59   # SOURCE4 22 0.8034
-    angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97   # SOURCE4 25 1.3176
-    angle_coeff @angle:cx-c3-os harmonic 68.40 108.16   # SOURCE4 26 1.0162
-    angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88   # SOURCE4 162 0.9624
-    angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17   # SOURCE3 16 0.5693
-    angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72   # SOURCE4 7 1.0639
-    angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56   # SOURCE4 138 0.5051
-    angle_coeff @angle:cy-c3-os harmonic 68.45 106.79   # SOURCE4 5 1.0955
-    angle_coeff @angle:f-c3-f harmonic 71.26 107.16   # SOURCE2 10 1.1324
-    angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85   # SOURCE3 14 0.9537
-    angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41   # SOURCE3 6 0.5081
-    angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01   # SOURCE4 19 0.6811
-    angle_coeff @angle:f-c3-hc harmonic 51.33 108.92   # SOURCE2 5 3.0534
-    angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40   # SOURCE2 3 2.6470
-    angle_coeff @angle:f-c3-os harmonic 70.66 110.61   # SOURCE4 45 1.1755
-    angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25   # SOURCE4 11 1.1735
-    angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67   # SOURCE4 24 0.4116
-    angle_coeff @angle:f-c3-ss harmonic 62.13 111.89   # SOURCE4 11 0.9479
-    angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55   # SOURCE3 1888 1.1205
-    angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31   # HF/6-31G* 1
-    angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61   # SOURCE3 63 1.0452
-    angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92   # SOURCE3 313 1.1810
-    angle_coeff @angle:h1-c3-n harmonic 49.82 109.32   # SOURCE3 91 1.0325
-    angle_coeff @angle:h1-c3-na harmonic 49.90 109.45   # SOURCE3 53 0.9555
-    angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57   # SOURCE3 6 0.0764
-    angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57   # SOURCE3 6 same_as_h1-c3-nc
-    angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96   # SOURCE3 70 0.7000
-    angle_coeff @angle:h1-c3-no harmonic 48.66 105.15   # SOURCE4 16 0.4950
-    angle_coeff @angle:h1-c3-o harmonic 52.53 117.19   # SOURCE3 6 0.0003
-    angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88   # SOURCE3 63 1.3172
-    angle_coeff @angle:h1-c3-os harmonic 50.84 108.82   # SOURCE3 541 0.8042
-    angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99   # SOURCE4 72 1.1862
-    angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66   # SOURCE3 201 0.3834
-    angle_coeff @angle:h1-c3-s harmonic 41.18 112.60   # SOURCE3 6 0.0026
-    angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11   # SOURCE3 160 0.5518
-    angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21   # SOURCE3 22 1.2028
-    angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34   # SOURCE3 356 0.6573
-    angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69   # SOURCE3 90 0.2749
-    angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09   # SOURCE3 93 0.2556
-    angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19   # SOURCE3 29 3.1352
-    angle_coeff @angle:h2-c3-i harmonic 38.69 104.99   # SOURCE3 2 0.0000
-    angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22   # SOURCE3 6 0.2133
-    angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80   # SOURCE4 189 1.2893
-    angle_coeff @angle:h2-c3-n harmonic 50.22 107.38   # SOURCE4 258 1.3140
-    angle_coeff @angle:h2-c3-na harmonic 50.27 107.66   # SOURCE3 6 1.4096
-    angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47   # SOURCE3 10 0.3133
-    angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47   # SOURCE3 10 same_as_h2-c3-nc
-    angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33   # SOURCE4 102 1.0596
-    angle_coeff @angle:h2-c3-no harmonic 47.83 108.69   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-o harmonic 54.38 108.97   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30   # SOURCE3 6 0.5715
-    angle_coeff @angle:h2-c3-os harmonic 50.84 108.58   # SOURCE3 44 1.2773
-    angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58   # SOURCE3 8 0.2408
-    angle_coeff @angle:h2-c3-s harmonic 42.32 106.75   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54   # SOURCE4 27 0.9934
-    angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87   # SOURCE3 6 0.4376
-    angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75   # SOURCE3 10 0.3442
-    angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39   # SOURCE4 12 1.7932
-    angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37   # SOURCE3 1 same_as_h3-c3-nc
-    angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78   # SOURCE4 5 1.5993
-    angle_coeff @angle:h3-c3-os harmonic 50.09 112.03   # SOURCE4 17 1.0957
-    angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27   # SOURCE4 8 0.8367
-    angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35   # SOURCE3 2380 0.9006
-    angle_coeff @angle:hc-c3-i harmonic 38.62 104.99   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80   # SOURCE2 5 2.0070
-    angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n harmonic 49.78 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-na harmonic 49.90 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54   # SOURCE3 1
-    angle_coeff @angle:hc-c3-no harmonic 48.19 107.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-os harmonic 50.87 108.70   # SOURCE2 13 2.3739
-    angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18   # SOURCE3 25 0.4057
-    angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14   # SOURCE3 325 0.5126
-    angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59   # SOURCE3 87 0.3196
-    angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64   # SOURCE3 69 0.8112
-    angle_coeff @angle:hc-c3-px harmonic 53.46 109.74   # SOURCE3 84 0.3474
-    angle_coeff @angle:hc-c3-py harmonic 53.86 109.54   # SOURCE3 39 0.1999
-    angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20   # SOURCE3 1
-    angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87   # SOURCE2 3 2.0981
-    angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76   # SOURCE2 3 1.6891
-    angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74   # SOURCE3 137 0.5531
-    angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91   # SOURCE3 148 0.5899
-    angle_coeff @angle:i-c3-i harmonic 61.98 113.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07   # HF/6-31G* 1
-    angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06   # SOURCE4 5 0.7868
-    angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82   # SOURCE4 10 0.3451
-    angle_coeff @angle:n2-c3-os harmonic 70.04 111.23   # SOURCE4 6 1.0463
-    angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59   # SOURCE4 27 1.8125
-    angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29   # SOURCE3 1 same_as_n3-c3-nc
-    angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08   # SOURCE4 21 1.0686
-    angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63   # SOURCE4 20 1.0177
-    angle_coeff @angle:n3-c3-os harmonic 71.15 108.33   # SOURCE4 17 1.9545
-    angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51   # SOURCE4 10 1.5002
-    angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73   # SOURCE4 18 1.7621
-    angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-c3-na harmonic 69.06 113.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-c3-os harmonic 71.27 109.06   # SOURCE4 170 0.5450
-    angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-c3-os harmonic 69.28 115.41   # SOURCE3 3 1.0288
-    angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61   # SOURCE3 1 same_as_nc-c3-nc
-    angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43   # SOURCE3 1 same_as_nc-c3-nh
-    angle_coeff @angle:nd-c3-os harmonic 69.28 115.41   # SOURCE3 3 same_as_nc-c3-os
-    angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36   # SOURCE4 12 0.7775
-    angle_coeff @angle:nh-c3-os harmonic 71.26 108.93   # SOURCE4 17 1.3775
-    angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50   # SOURCE4 5 1.7371
-    angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88   # SOURCE4 8 2.1521
-    angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34   # SOURCE4 5 1.1443
-    angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03   # SOURCE4 15 1.8216
-    angle_coeff @angle:n-c3-n harmonic 68.78 113.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c3-nh harmonic 70.54 108.34   # SOURCE4 11 2.1727
-    angle_coeff @angle:n-c3-oh harmonic 70.36 112.54   # SOURCE4 31 1.1295
-    angle_coeff @angle:no-c3-no harmonic 68.37 104.47   # SOURCE4 5 0.9726
-    angle_coeff @angle:n-c3-os harmonic 71.14 109.16   # SOURCE4 153 0.8778
-    angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05   # SOURCE4 5 1.2965
-    angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23   # SOURCE4 8 1.4978
-    angle_coeff @angle:oh-c3-os harmonic 72.38 109.21   # SOURCE4 85 1.1964
-    angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86   # SOURCE4 33 1.2025
-    angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c3-o harmonic 74.43 122.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-c3-os harmonic 71.72 110.24   # SOURCE3 17 2.1340
-    angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36   # SOURCE4 22 2.1937
-    angle_coeff @angle:os-c3-ss harmonic 65.36 107.98   # SOURCE4 20 1.7464
-    angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13   # SOURCE4 33 2.4116
-    angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30   # SOURCE4 5 2.0560
-    angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29   # SOURCE3 2 1.2724
-    angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52   # SOURCE3 1
-    angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73   # SOURCE3 1
-    angle_coeff @angle:s-c3-s harmonic 58.31 123.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57   # SOURCE4 15 1.4311
-    angle_coeff @angle:br-ca-br harmonic 67.31 117.60   # SOURCE3 1
-    angle_coeff @angle:br-ca-ca harmonic 63.48 118.13   # SOURCE3 8 0.6041
-    angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00   # SOURCE3 1
-    angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00   # SOURCE3 1
-    angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00   # SOURCE3 1
-    angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80   # SOURCE3 1
-    angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63   # SOURCE3 60 0.7175
-    angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63   # CORR 120
-    angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63   # CORR 120
-    angle_coeff @angle:c3-ca-na harmonic 66.59 118.78   # SOURCE4 59 1.1184
-    angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66   # SOURCE4 408 0.9380
-    angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97   # SOURCE3 1969 0.3480
-    angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10   # SOURCE3 103 0.3451
-    angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10   # SOURCE3 103 0.3451
-    angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66   # SOURCE3 14 0.1564
-    angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66   # SOURCE3 14 same_as_ca-ca-ce
-    angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05   # SOURCE3 6 0.2397
-    angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05   # SOURCE3 6 same_as_ca-ca-cg
-    angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40   # SOURCE4 2459 0.5283
-    angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07   # CORR 28
-    angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07   # CORR 28
-    angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83   # SOURCE4 71 1.3062
-    angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86   # SOURCE4 17 2.0287
-    angle_coeff @angle:ca-ca-f harmonic 67.51 118.95   # SOURCE4 967 0.3369
-    angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09   # SOURCE3 57 1.4696
-    angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01   # SOURCE3 2980 0.2511
-    angle_coeff @angle:ca-ca-i harmonic 58.59 118.47   # SOURCE3 10 0.6181
-    angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50   # HF/6-31G* 1
-    angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57   # SOURCE3 1
-    angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41   # SOURCE3 6 0.1691
-    angle_coeff @angle:ca-ca-n harmonic 67.97 119.89   # SOURCE3 18 0.2095
-    angle_coeff @angle:ca-ca-na harmonic 70.21 118.34   # SOURCE3 54 3.6168
-    angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63   # SOURCE3 83 1.1249
-    angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88   # SOURCE3 24 0.3637
-    angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88   # SOURCE3 24 0.3637
-    angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13   # SOURCE3 193 0.6341
-    angle_coeff @angle:ca-ca-no harmonic 66.88 119.54   # SOURCE3 10 1.3187
-    angle_coeff @angle:ca-ca-o harmonic 71.85 123.29   # SOURCE4 11 1.2526
-    angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94   # SOURCE3 14 0.1627
-    angle_coeff @angle:ca-ca-os harmonic 69.79 119.20   # SOURCE3 52 0.5240
-    angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73   # SOURCE3 6 0.1273
-    angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28   # SOURCE4 5 0.0177
-    angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-px harmonic 76.37 120.53   # SOURCE3 10 0.4509
-    angle_coeff @angle:ca-ca-py harmonic 77.43 119.98   # SOURCE3 6 0.0670
-    angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15   # SOURCE3 1
-    angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54   # SOURCE4 36 1.2154
-    angle_coeff @angle:ca-ca-s harmonic 62.22 122.55   # SOURCE3 4 0.0000
-    angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78   # SOURCE4 17 1.2849
-    angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93   # SOURCE3 16 0.3901
-    angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18   # SOURCE3 6 0.0434
-    angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89   # SOURCE3 24 1.8813
-    angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06   # SOURCE3 1
-    angle_coeff @angle:c-ca-c harmonic 62.65 120.00   # SOURCE3 1
-    angle_coeff @angle:c-ca-ca harmonic 64.64 120.14   # SOURCE3 40 0.4788
-    angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30   # SOURCE4 10 0.6423
-    angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02   # CORR 64
-    angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02   # CORR 64
-    angle_coeff @angle:ce-ca-na harmonic 67.44 119.85   # SOURCE4 9 0.7001
-    angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59   # CORR 44
-    angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59   # CORR 44
-    angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53   # SOURCE4 12 0.1831
-    angle_coeff @angle:c-ca-ha harmonic 46.51 115.90   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31   # SOURCE4 18 0.5607
-    angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15   # SOURCE4 50 0.6047
-    angle_coeff @angle:c-ca-nb harmonic 67.71 117.94   # SOURCE4 91 1.0536
-    angle_coeff @angle:c-ca-nc harmonic 64.40 130.80   # SOURCE3 1
-    angle_coeff @angle:c-ca-nd harmonic 64.40 130.80   # SOURCE3 1 same_as_c-ca-nc
-    angle_coeff @angle:cp-ca-f harmonic 67.10 119.39   # SOURCE4 16 0.1724
-    angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03   # SOURCE4 27 0.4431
-    angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08   # CORR 24
-    angle_coeff @angle:cp-ca-na harmonic 72.91 108.79   # SOURCE4 165 0.5166
-    angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72   # SOURCE4 50 0.8176
-    angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52   # SOURCE4 11 0.5438
-    angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96   # SOURCE4 12 1.1400
-    angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75   # SOURCE4 8 0.6216
-    angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18   # CORR 4
-    angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08   # CORR 24
-    angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18   # CORR 4
-    angle_coeff @angle:f-ca-f harmonic 68.05 117.50   # SOURCE3 1
-    angle_coeff @angle:f-ca-nb harmonic 71.69 114.58   # SOURCE4 19 0.2987
-    angle_coeff @angle:h4-ca-n harmonic 49.48 116.02   # SOURCE3 1
-    angle_coeff @angle:h4-ca-na harmonic 51.88 114.65   # SOURCE3 5 1.5484
-    angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94   # SOURCE3 52 0.7370
-    angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36   # SOURCE3 1
-    angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36   # SOURCE3 1 same_as_h4-ca-nc
-    angle_coeff @angle:h4-ca-os harmonic 52.30 111.15   # SOURCE3 1
-    angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35   # SOURCE3 30 0.5545
-    angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11   # SOURCE3 1 same_as_h5-ca-nc
-    angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56   # SOURCE3 1
-    angle_coeff @angle:i-ca-i harmonic 62.29 119.28   # SOURCE3 1
-    angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03   # HF/6-31G* 1
-    angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00   # SOURCE3 1
-    angle_coeff @angle:n2-ca-na harmonic 73.80 119.60   # SOURCE3 1
-    angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82   # SOURCE3 1
-    angle_coeff @angle:na-ca-na harmonic 76.48 107.65   # SOURCE4 5 0.8751
-    angle_coeff @angle:na-ca-nb harmonic 70.60 127.07   # SOURCE4 237 1.9392
-    angle_coeff @angle:na-ca-nh harmonic 72.48 118.62   # SOURCE4 29 0.9759
-    angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19   # SOURCE4 585 1.1793
-    angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53   # CORR 22
-    angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53   # CORR 22
-    angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95   # SOURCE4 765 0.8040
-    angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30   # SOURCE4 64 0.9290
-    angle_coeff @angle:nb-ca-os harmonic 72.54 119.66   # SOURCE4 76 0.6493
-    angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59   # SOURCE4 15 1.4616
-    angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30   # SOURCE4 41 1.3420
-    angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74   # SOURCE3 1
-    angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86   # SOURCE3 1
-    angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74   # SOURCE3 1 same_as_nc-ca-nc
-    angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86   # SOURCE3 1 same_as_nc-ca-nh
-    angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98   # SOURCE3 1
-    angle_coeff @angle:n-ca-nc harmonic 69.66 123.86   # SOURCE3 1
-    angle_coeff @angle:n-ca-nd harmonic 69.66 123.86   # SOURCE3 1 same_as_n-ca-nc
-    angle_coeff @angle:n-ca-nh harmonic 71.29 116.16   # SOURCE3 1
-    angle_coeff @angle:no-ca-no harmonic 67.42 117.14   # SOURCE3 1
-    angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00   # SOURCE3 1
-    angle_coeff @angle:o-ca-o harmonic 78.21 126.82   # SOURCE3 1
-    angle_coeff @angle:os-ca-os harmonic 74.01 113.73   # SOURCE3 1
-    angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20   # SOURCE3 1
-    angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46   # SOURCE3 1
-    angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00   # SOURCE3 1
-    angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81   # SOURCE3 1
-    angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81   # SOURCE3 1
-    angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24   # SOURCE3 1
-    angle_coeff @angle:s-ca-s harmonic 61.42 125.14   # SOURCE3 1
-    angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15   # SOURCE3 1
-    angle_coeff @angle:br-c-br harmonic 66.91 113.10   # SOURCE3 1
-    angle_coeff @angle:br-c-c3 harmonic 63.34 110.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c-o harmonic 63.19 121.46   # SOURCE3 5 1.6264
-    angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32   # SOURCE3 1
-    angle_coeff @angle:c1-c-o harmonic 69.92 122.34   # SOURCE3 1
-    angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78   # SOURCE3 1
-    angle_coeff @angle:c2-c-ha harmonic 48.65 115.95   # SOURCE3 1
-    angle_coeff @angle:c2-c-o harmonic 72.77 119.12   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c-s harmonic 64.67 119.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05   # SOURCE3 11 1.0986
-    angle_coeff @angle:c3-c-ca harmonic 62.59 118.54   # SOURCE4 240 1.3614
-    angle_coeff @angle:c3-c-cc harmonic 63.38 117.47   # CORR 46
-    angle_coeff @angle:c3-c-cd harmonic 63.38 117.47   # CORR 46
-    angle_coeff @angle:c3-c-ce harmonic 63.44 116.37   # CORR 233
-    angle_coeff @angle:c3-c-cf harmonic 63.44 116.37   # CORR 233
-    angle_coeff @angle:c3-c-cg harmonic 64.26 115.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-c-ch harmonic 64.26 115.00   # SOURCE2 1 same_as_c3-c-cg
-    angle_coeff @angle:c3-c-cl harmonic 58.18 111.99   # SOURCE3 2 0.0125
-    angle_coeff @angle:c3-c-f harmonic 66.93 110.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40   # SOURCE4 57 0.4032
-    angle_coeff @angle:c3-c-ha harmonic 46.01 115.22   # SOURCE3 15 0.3181
-    angle_coeff @angle:c3-c-i harmonic 56.87 112.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53   # SOURCE3 1
-    angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c-n harmonic 67.86 115.15   # SOURCE3 153 2.7443
-    angle_coeff @angle:c3-c-ne harmonic 68.03 111.56   # CORR 12
-    angle_coeff @angle:c3-c-nf harmonic 68.03 111.56   # CORR 12
-    angle_coeff @angle:c3-c-o harmonic 68.03 123.11   # SOURCE3 267 3.0977
-    angle_coeff @angle:c3-c-oh harmonic 69.84 112.20   # SOURCE3 14 1.8324
-    angle_coeff @angle:c3-c-os harmonic 69.26 111.96   # SOURCE3 15 2.3072
-    angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42   # SOURCE3 3 0.1291
-    angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90   # SOURCE3 1
-    angle_coeff @angle:c3-c-pe harmonic 74.19 114.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-pf harmonic 74.19 114.85   # SOURCE3 1 same_as_c3-c-pe
-    angle_coeff @angle:c3-c-px harmonic 74.17 115.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-py harmonic 74.48 118.16   # SOURCE3 3 1.0735
-    angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79   # SOURCE3 1
-    angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72   # SOURCE3 1
-    angle_coeff @angle:c3-c-s harmonic 62.03 123.73   # SOURCE3 9 1.4528
-    angle_coeff @angle:c3-c-sh harmonic 61.97 114.21   # SOURCE3 3 2.3916
-    angle_coeff @angle:c3-c-ss harmonic 62.41 114.32   # SOURCE3 5 2.7478
-    angle_coeff @angle:c3-c-sx harmonic 59.48 113.97   # SOURCE3 3 0.0610
-    angle_coeff @angle:c3-c-sy harmonic 59.89 114.28   # SOURCE3 3 0.7341
-    angle_coeff @angle:ca-c-ca harmonic 63.03 118.58   # SOURCE4 144 2.1146
-    angle_coeff @angle:ca-c-cc harmonic 64.24 116.07   # CORR 257
-    angle_coeff @angle:ca-c-cd harmonic 64.24 116.07   # CORR 257
-    angle_coeff @angle:ca-c-ce harmonic 63.21 118.92   # CORR 36
-    angle_coeff @angle:ca-c-cf harmonic 63.21 118.92   # CORR 36
-    angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14   # SOURCE4 30 0.7320
-    angle_coeff @angle:ca-c-ha harmonic 46.80 114.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c-n harmonic 68.47 115.14   # SOURCE4 571 1.4648
-    angle_coeff @angle:ca-c-ne harmonic 67.74 114.39   # SOURCE4 5 0.2958
-    angle_coeff @angle:ca-c-o harmonic 68.67 123.44   # SOURCE3 18 2.5574
-    angle_coeff @angle:ca-c-oh harmonic 70.11 113.44   # SOURCE4 222 0.8421
-    angle_coeff @angle:ca-c-os harmonic 68.78 115.54   # SOURCE3 5 2.6708
-    angle_coeff @angle:ca-c-s harmonic 62.52 123.04   # SOURCE4 12 0.7935
-    angle_coeff @angle:ca-c-sh harmonic 61.05 118.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c-ss harmonic 62.45 115.13   # SOURCE4 12 1.0069
-    angle_coeff @angle:br-cc-c harmonic 63.98 115.68   # SOURCE4 8 0.4970
-    angle_coeff @angle:br-cc-cc harmonic 61.82 124.89   # SOURCE4 8 1.9479
-    angle_coeff @angle:br-cc-cd harmonic 62.26 124.56   # SOURCE4 32 2.4696
-    angle_coeff @angle:br-cc-na harmonic 64.60 121.42   # SOURCE4 6 0.5507
-    angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66   # CORR 16
-    angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77   # CORR 32
-    angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02   # SOURCE3 2 0.0703
-    angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72   # SOURCE3 2 0.0092
-    angle_coeff @angle:c2-cc-n harmonic 67.74 126.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cc-os harmonic 70.10 120.79   # CORR 13
-    angle_coeff @angle:c-c-c3 harmonic 61.72 116.86   # SOURCE3 5 0.1653
-    angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89   # CORR 127
-    angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84   # CORR 2
-    angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87   # CORR 9
-    angle_coeff @angle:c3-cc-n harmonic 66.33 119.11   # CORR 68
-    angle_coeff @angle:c3-cc-na harmonic 65.50 122.78   # CORR 632
-    angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94   # CORR 309
-    angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13   # CORR 475
-    angle_coeff @angle:c3-cc-os harmonic 67.54 116.88   # CORR 203
-    angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66   # CORR 171
-    angle_coeff @angle:c-c-c harmonic 62.30 111.68   # SOURCE3 2 6.1226
-    angle_coeff @angle:c-c-ca harmonic 61.73 118.34   # SOURCE4 26 1.0692
-    angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87   # SOURCE4 11 1.7579
-    angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
-    angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cc-n harmonic 68.46 117.67   # CORR 18
-    angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67   # CORR 162
-    angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02   # CORR 188
-    angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45   # SOURCE4 9 1.4092
-    angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71   # CORR 21
-    angle_coeff @angle:ca-cc-os harmonic 69.82 115.16   # CORR 134
-    angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51   # CORR 43
-    angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92   # CORR 22
-    angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42   # CORR 126
-    angle_coeff @angle:c-cc-c harmonic 63.42 121.17   # CORR 64
-    angle_coeff @angle:c-c-cc harmonic 64.02 111.67   # SOURCE3 4 5.5146
-    angle_coeff @angle:c-cc-ca harmonic 63.55 122.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-cc-cc harmonic 63.72 122.69   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-c-cc harmonic 64.80 116.04   # CORR 56
-    angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70   # SOURCE3 54 3.4091
-    angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20   # CORR 42
-    angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59   # CORR 39
-    angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15   # CORR 27
-    angle_coeff @angle:c-cc-cd harmonic 65.25 121.42   # CORR 1708
-    angle_coeff @angle:cc-c-cd harmonic 65.73 112.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-cc-ce harmonic 63.20 122.73   # CORR 10
-    angle_coeff @angle:cc-c-ce harmonic 64.64 115.68   # SOURCE4 6 1.2033
-    angle_coeff @angle:cc-cc-f harmonic 66.35 119.41   # SOURCE4 7 0.4917
-    angle_coeff @angle:c-cc-cg harmonic 64.98 118.14   # SOURCE4 7 0.7745
-    angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
-    angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86   # CORR 1751
-    angle_coeff @angle:c-cc-cl harmonic 58.39 116.05   # CORR 24
-    angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15   # CORR 12
-    angle_coeff @angle:cc-cc-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
-    angle_coeff @angle:cc-cc-na harmonic 72.21 106.80   # SOURCE3 33 0.6297
-    angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69   # CORR 105
-    angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56   # SOURCE3 141 4.2871
-    angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51   # CORR 228
-    angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96   # CORR 27
-    angle_coeff @angle:cc-cc-os harmonic 69.34 117.23   # CORR 211
-    angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36   # SOURCE3 84 same_as_cd-cd-pc
-    angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12   # CORR 31
-    angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36   # SOURCE4 8 0.9813
-    angle_coeff @angle:c-c-cd harmonic 64.02 111.67   # SOURCE3 4 5.5146
-    angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23   # CORR 133
-    angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41   # CORR 210
-    angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70   # CORR 62
-    angle_coeff @angle:cd-cc-f harmonic 67.42 121.08   # SOURCE4 28 0.8788
-    angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
-    angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
-    angle_coeff @angle:cd-cc-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
-    angle_coeff @angle:cd-cc-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
-    angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75   # CORR 1101
-    angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89   # CORR 106
-    angle_coeff @angle:cd-cc-no harmonic 65.78 128.95   # SOURCE4 117 1.4740
-    angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89   # CORR 106
-    angle_coeff @angle:cd-cc-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
-    angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55   # CORR 884
-    angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91   # CORR 41
-    angle_coeff @angle:ce-cc-na harmonic 66.32 124.22   # CORR 48
-    angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29   # CORR 37
-    angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51   # CORR 37
-    angle_coeff @angle:ce-cc-os harmonic 68.17 119.03   # CORR 66
-    angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44   # CORR 38
-    angle_coeff @angle:c-cc-f harmonic 66.16 116.87   # SOURCE4 16 0.5322
-    angle_coeff @angle:cg-cc-na harmonic 67.51 122.35   # SOURCE4 5 0.8112
-    angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70   # SOURCE4 12 0.9090
-    angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45   # SOURCE4 5 0.8021
-    angle_coeff @angle:c-cc-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
-    angle_coeff @angle:cl-cc-na harmonic 59.37 121.61   # SOURCE4 12 0.3436
-    angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97   # CORR 6
-    angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85   # SOURCE4 11 1.0626
-    angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89   # CORR 2
-    angle_coeff @angle:c-cc-n harmonic 68.11 116.32   # CORR 21
-    angle_coeff @angle:cc-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
-    angle_coeff @angle:c-cc-nc harmonic 66.19 123.47   # CORR 24
-    angle_coeff @angle:cc-c-nd harmonic 67.92 116.21   # CORR 33
-    angle_coeff @angle:c-cc-nd harmonic 67.50 121.67   # CORR 47
-    angle_coeff @angle:c-cc-ne harmonic 67.11 119.88   # SOURCE4 6 0.3139
-    angle_coeff @angle:cc-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
-    angle_coeff @angle:c-cc-oh harmonic 70.04 113.64   # CORR 53
-    angle_coeff @angle:cc-c-oh harmonic 71.00 113.10   # CORR 85
-    angle_coeff @angle:c-cc-os harmonic 67.83 119.39   # CORR 78
-    angle_coeff @angle:cc-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
-    angle_coeff @angle:cc-c-s harmonic 61.67 127.94   # SOURCE4 12 0.9342
-    angle_coeff @angle:cc-c-ss harmonic 63.47 112.52   # SOURCE4 10 0.6933
-    angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75   # SOURCE4 12 1.7156
-    angle_coeff @angle:cx-cc-os harmonic 67.94 118.08   # SOURCE4 10 0.0955
-    angle_coeff @angle:cd-c-cd harmonic 64.80 116.04   # CORR 56
-    angle_coeff @angle:cd-c-cx harmonic 63.88 117.46   # SOURCE4 13 0.1625
-    angle_coeff @angle:cd-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
-    angle_coeff @angle:cd-c-nc harmonic 67.92 116.21   # CORR 33
-    angle_coeff @angle:cd-c-nd harmonic 68.65 113.75   # SOURCE4 14 0.0860
-    angle_coeff @angle:cd-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
-    angle_coeff @angle:cd-c-oh harmonic 71.00 113.10   # CORR 85
-    angle_coeff @angle:cd-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
-    angle_coeff @angle:ce-c-ce harmonic 64.34 115.80   # CORR 74
-    angle_coeff @angle:ce-c-cf harmonic 64.04 116.89   # SOURCE4 11 1.6021
-    angle_coeff @angle:ce-c-cx harmonic 63.95 116.25   # SOURCE4 6 0.6351
-    angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88   # SOURCE4 19 0.3355
-    angle_coeff @angle:ce-c-ha harmonic 46.93 115.22   # SOURCE3 7 2.4188
-    angle_coeff @angle:ce-c-n harmonic 68.80 115.27   # CORR 32
-    angle_coeff @angle:ce-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
-    angle_coeff @angle:ce-c-oh harmonic 70.32 114.09   # CORR 128
-    angle_coeff @angle:ce-c-os harmonic 70.16 112.28   # CORR 149
-    angle_coeff @angle:ce-c-s harmonic 64.09 117.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-c-ss harmonic 63.94 110.39   # SOURCE4 5 0.6050
-    angle_coeff @angle:cf-c-cf harmonic 64.34 115.80   # CORR 74
-    angle_coeff @angle:cf-c-ha harmonic 46.93 115.22   # SOURCE3 7 same_as_ce-c-ha
-    angle_coeff @angle:cf-c-n harmonic 68.80 115.27   # CORR 32
-    angle_coeff @angle:cf-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
-    angle_coeff @angle:cf-c-oh harmonic 70.32 114.09   # CORR 128
-    angle_coeff @angle:cf-c-os harmonic 70.16 112.28   # CORR 149
-    angle_coeff @angle:cf-c-s harmonic 64.09 117.80   # SOURCE3 1 same_as_ce-c-s
-    angle_coeff @angle:cg-c-cg harmonic 65.44 115.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-c-ha harmonic 47.80 113.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-c-o harmonic 70.21 122.31   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-c-h4 harmonic 44.62 116.36   # SOURCE4 5 0.5586
-    angle_coeff @angle:h4-cc-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
-    angle_coeff @angle:h4-cc-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
-    angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03   # SOURCE3 16 2.3863
-    angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11   # SOURCE3 135 1.6946
-    angle_coeff @angle:h4-cc-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
-    angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
-    angle_coeff @angle:h5-cc-n harmonic 50.84 115.72   # CORR 20
-    angle_coeff @angle:h5-cc-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
-    angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70   # SOURCE3 6 0.3547
-    angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38   # SOURCE3 40 2.2157
-    angle_coeff @angle:h5-cc-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
-    angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
-    angle_coeff @angle:c-c-ha harmonic 44.85 115.43   # SOURCE2 3 0.6549
-    angle_coeff @angle:ha-cc-na harmonic 49.82 121.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cc-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76   # SOURCE3 84 same_as_ha-cd-pc
-    angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64   # SOURCE2 5 1.3276
-    angle_coeff @angle:ch-c-ch harmonic 65.44 115.38   # SOURCE3 1 same_as_cg-c-cg
-    angle_coeff @angle:ch-c-ha harmonic 47.80 113.90   # SOURCE2 1 same_as_cg-c-ha
-    angle_coeff @angle:ch-c-o harmonic 70.21 122.31   # SOURCE3 2 same_as_cg-c-o
-    angle_coeff @angle:cl-c-cl harmonic 54.78 111.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-f harmonic 59.05 112.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-ha harmonic 40.42 109.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-o harmonic 59.78 121.51   # SOURCE3 6 1.6987
-    angle_coeff @angle:cl-c-s harmonic 56.74 127.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-c-n harmonic 67.53 112.14   # SOURCE4 53 2.1247
-    angle_coeff @angle:na-cc-nc harmonic 70.72 121.62   # CORR 231
-    angle_coeff @angle:na-cc-nd harmonic 74.78 112.02   # SOURCE3 17 2.2434
-    angle_coeff @angle:na-cc-no harmonic 68.48 124.90   # SOURCE4 48 0.7933
-    angle_coeff @angle:na-cc-oh harmonic 73.25 117.26   # SOURCE4 16 0.9090
-    angle_coeff @angle:na-cc-sx harmonic 63.25 117.04   # SOURCE4 13 0.4187
-    angle_coeff @angle:na-cc-sy harmonic 63.13 120.55   # SOURCE4 7 1.7547
-    angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96   # CORR 222
-    angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85   # CORR 35
-    angle_coeff @angle:nc-cc-no harmonic 69.31 121.54   # SOURCE4 7 0.9221
-    angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86   # SOURCE3 2 0.0000
-    angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17   # SOURCE4 7 0.0269
-    angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66   # SOURCE4 7 0.4306
-    angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
-    angle_coeff @angle:nd-cc-no harmonic 69.90 122.68   # SOURCE4 16 0.3393
-    angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54   # CORR 22
-    angle_coeff @angle:nd-cc-os harmonic 73.85 116.29   # CORR 209
-    angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92   # SOURCE4 5 0.9563
-    angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60   # SOURCE4 14 1.1650
-    angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08   # SOURCE4 13 1.0531
-    angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99   # SOURCE4 7 0.1657
-    angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-cc-os harmonic 72.96 116.69   # CORR 25
-    angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94   # CORR 91
-    angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48   # SOURCE4 15 2.3208
-    angle_coeff @angle:n-cc-na harmonic 70.47 122.14   # CORR 59
-    angle_coeff @angle:n-cc-nc harmonic 69.35 125.66   # CORR 64
-    angle_coeff @angle:n-cc-nd harmonic 71.12 122.98   # CORR 229
-    angle_coeff @angle:n-cc-nh harmonic 72.22 116.87   # CORR 79
-    angle_coeff @angle:no-cc-os harmonic 71.01 117.59   # SOURCE4 62 0.2199
-    angle_coeff @angle:no-cc-ss harmonic 63.76 121.10   # SOURCE4 10 0.0957
-    angle_coeff @angle:n-cc-ss harmonic 63.75 123.03   # CORR 45
-    angle_coeff @angle:c-c-o harmonic 67.16 120.99   # SOURCE4 233 2.0333
-    angle_coeff @angle:c-c-oh harmonic 68.20 113.23   # SOURCE3 5 0.5615
-    angle_coeff @angle:c-c-os harmonic 68.18 111.39   # SOURCE4 14 0.4038
-    angle_coeff @angle:os-cc-ss harmonic 61.99 132.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37   # CORR 22
-    angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70   # CORR 39
-    angle_coeff @angle:cx-c-cx harmonic 85.45 64.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-c-n harmonic 68.69 114.49   # SOURCE4 23 1.4914
-    angle_coeff @angle:cx-c-o harmonic 68.88 122.82   # SOURCE4 97 2.2075
-    angle_coeff @angle:cx-c-oh harmonic 70.49 112.32   # SOURCE4 10 0.6413
-    angle_coeff @angle:cx-c-os harmonic 70.06 111.48   # SOURCE4 16 1.3998
-    angle_coeff @angle:cy-c-cy harmonic 70.14 90.55   # SOURCE2 2 2.4500
-    angle_coeff @angle:cy-c-n harmonic 75.43 91.54   # SOURCE4 249 0.5104
-    angle_coeff @angle:cy-c-o harmonic 64.27 135.04   # SOURCE4 253 1.3450
-    angle_coeff @angle:cy-c-oh harmonic 69.09 112.48   # SOURCE4 5 1.0793
-    angle_coeff @angle:cy-c-os harmonic 74.55 94.89   # SOURCE4 8 0.6016
-    angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66   # CORR 16
-    angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02   # SOURCE3 2 same_as_c2-cc-cd
-    angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77   # CORR 32
-    angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72   # SOURCE3 2 same_as_c2-cc-ha
-    angle_coeff @angle:c2-cd-n harmonic 67.74 126.90   # SOURCE3 1 same_as_c2-cc-n
-    angle_coeff @angle:c2-cd-os harmonic 70.10 120.79   # CORR 13
-    angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89   # CORR 127
-    angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84   # CORR 2
-    angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87   # CORR 9
-    angle_coeff @angle:c3-cd-n harmonic 66.33 119.11   # CORR 68
-    angle_coeff @angle:c3-cd-na harmonic 65.50 122.78   # CORR 632
-    angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13   # CORR 475
-    angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94   # CORR 309
-    angle_coeff @angle:c3-cd-os harmonic 67.54 116.88   # CORR 203
-    angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66   # CORR 171
-    angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10   # SOURCE4 9 1.9265
-    angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
-    angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cd-n harmonic 68.46 117.67   # CORR 18
-    angle_coeff @angle:ca-cd-na harmonic 67.03 123.45   # SOURCE4 39 1.9138
-    angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02   # CORR 188
-    angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67   # CORR 162
-    angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71   # CORR 21
-    angle_coeff @angle:ca-cd-os harmonic 69.82 115.16   # CORR 134
-    angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51   # CORR 43
-    angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92   # CORR 22
-    angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42   # CORR 126
-    angle_coeff @angle:c-cd-c harmonic 63.42 121.17   # CORR 64
-    angle_coeff @angle:c-cd-ca harmonic 63.55 122.95   # SOURCE3 1 same_as_c-cc-ca
-    angle_coeff @angle:c-cd-cc harmonic 65.25 121.42   # CORR 1708
-    angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23   # CORR 133
-    angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41   # CORR 210
-    angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05   # SOURCE4 30 1.4695
-    angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70   # CORR 62
-    angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13   # SOURCE4 10 0.8509
-    angle_coeff @angle:c-cd-cd harmonic 63.72 122.69   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-cd-cf harmonic 63.20 122.73   # CORR 10
-    angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
-    angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
-    angle_coeff @angle:c-cd-cl harmonic 58.39 116.05   # CORR 24
-    angle_coeff @angle:cc-cd-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
-    angle_coeff @angle:cc-cd-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
-    angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82   # SOURCE4 14 0.3678
-    angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75   # CORR 1101
-    angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89   # CORR 106
-    angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89   # CORR 106
-    angle_coeff @angle:cc-cd-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
-    angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55   # CORR 884
-    angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91   # CORR 41
-    angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70   # SOURCE3 54 3.4091
-    angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59   # CORR 39
-    angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20   # CORR 42
-    angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15   # CORR 27
-    angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93   # SOURCE4 6 1.2205
-    angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
-    angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86   # CORR 1751
-    angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15   # CORR 12
-    angle_coeff @angle:cd-cd-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
-    angle_coeff @angle:cd-cd-na harmonic 72.21 106.80   # SOURCE3 33 same_as_cc-cc-na
-    angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56   # SOURCE3 141 4.2871
-    angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69   # CORR 105
-    angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51   # CORR 228
-    angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96   # CORR 27
-    angle_coeff @angle:cd-cd-os harmonic 69.34 117.23   # CORR 211
-    angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36   # SOURCE3 84 3.2889
-    angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12   # CORR 31
-    angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90   # SOURCE4 5 2.3975
-    angle_coeff @angle:cf-cd-na harmonic 66.32 124.22   # CORR 48
-    angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51   # CORR 37
-    angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29   # CORR 37
-    angle_coeff @angle:cf-cd-os harmonic 68.17 119.03   # CORR 66
-    angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44   # CORR 38
-    angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19   # SOURCE4 8 0.2226
-    angle_coeff @angle:c-cd-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
-    angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97   # CORR 6
-    angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89   # CORR 2
-    angle_coeff @angle:c-cd-n harmonic 68.11 116.32   # CORR 21
-    angle_coeff @angle:c-cd-nc harmonic 67.50 121.67   # CORR 47
-    angle_coeff @angle:c-cd-nd harmonic 66.19 123.47   # CORR 24
-    angle_coeff @angle:c-cd-oh harmonic 70.04 113.64   # CORR 53
-    angle_coeff @angle:c-cd-os harmonic 67.83 119.39   # CORR 78
-    angle_coeff @angle:h4-cd-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
-    angle_coeff @angle:h4-cd-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
-    angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11   # SOURCE3 135 1.6946
-    angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03   # SOURCE3 16 2.3863
-    angle_coeff @angle:h4-cd-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
-    angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
-    angle_coeff @angle:h5-cd-n harmonic 50.84 115.72   # CORR 20
-    angle_coeff @angle:h5-cd-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
-    angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38   # SOURCE3 40 2.2157
-    angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70   # SOURCE3 6 0.3547
-    angle_coeff @angle:h5-cd-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
-    angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
-    angle_coeff @angle:ha-cd-na harmonic 49.82 121.50   # SOURCE2 1 same_as_ha-cc-na
-    angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cd-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76   # SOURCE3 84 2.2216
-    angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64   # SOURCE2 5 same_as_ha-cc-ss
-    angle_coeff @angle:na-cd-nc harmonic 74.78 112.02   # SOURCE3 17 2.2434
-    angle_coeff @angle:na-cd-nd harmonic 70.72 121.62   # CORR 231
-    angle_coeff @angle:na-cd-nh harmonic 72.43 116.98   # SOURCE4 46 1.4937
-    angle_coeff @angle:na-cd-ss harmonic 67.07 111.46   # SOURCE4 20 0.8600
-    angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96   # CORR 222
-    angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
-    angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54   # CORR 22
-    angle_coeff @angle:nc-cd-os harmonic 73.85 116.29   # CORR 209
-    angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58   # SOURCE4 13 0.4672
-    angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85   # CORR 35
-    angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86   # SOURCE3 2 same_as_nc-cc-ss
-    angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96   # SOURCE3 1 same_as_nh-cc-nh
-    angle_coeff @angle:nh-cd-os harmonic 72.96 116.69   # CORR 25
-    angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94   # CORR 91
-    angle_coeff @angle:n-cd-na harmonic 70.47 122.14   # CORR 59
-    angle_coeff @angle:n-cd-nc harmonic 71.12 122.98   # CORR 229
-    angle_coeff @angle:n-cd-nd harmonic 69.35 125.66   # CORR 64
-    angle_coeff @angle:n-cd-nh harmonic 72.22 116.87   # CORR 79
-    angle_coeff @angle:n-cd-ss harmonic 63.75 123.03   # CORR 45
-    angle_coeff @angle:oh-cd-os harmonic 75.54 111.61   # SOURCE4 6 1.1909
-    angle_coeff @angle:os-cd-ss harmonic 61.99 132.01   # SOURCE3 1 same_as_os-cc-ss
-    angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37   # CORR 22
-    angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70   # CORR 39
-    angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89   # SOURCE3 7 1.0449
-    angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08   # SOURCE3 6 2.1589
-    angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27   # CORR 72
-    angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08   # SOURCE3 12 0.6518
-    angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67   # CORR 21
-    angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51   # SOURCE4 24 1.4963
-    angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58   # SOURCE4 11 0.9381
-    angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10   # SOURCE3 46 2.4054
-    angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85   # SOURCE4 7 0.3180
-    angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ce-na harmonic 69.29 119.19   # SOURCE4 5 0.8452
-    angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32   # SOURCE3 7 1.0468
-    angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78   # SOURCE4 10 1.8182
-    angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24   # SOURCE3 1
-    angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76   # SOURCE3 8 2.3984
-    angle_coeff @angle:c2-ce-px harmonic 77.17 119.72   # SOURCE3 6 0.5213
-    angle_coeff @angle:c2-ce-py harmonic 77.39 122.13   # SOURCE3 5 3.1367
-    angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87   # SOURCE3 5 0.8557
-    angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35   # SOURCE3 5 0.5401
-    angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28   # CORR 178
-    angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22   # CORR 39
-    angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99   # CORR 244
-    angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11   # CORR 221
-    angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48   # SOURCE4 8 1.4756
-    angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70   # CORR 81
-    angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75   # SOURCE4 6 2.1938
-    angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90   # SOURCE4 5 0.9634
-    angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58   # CORR 112
-    angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06   # CORR 17
-    angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62   # SOURCE4 14 1.9171
-    angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39   # CORR 318
-    angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22   # SOURCE4 6 1.3164
-    angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86   # SOURCE4 74 0.9179
-    angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16   # CORR 345
-    angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66   # CORR 22
-    angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51   # SOURCE4 93 0.9284
-    angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37   # CORR 11
-    angle_coeff @angle:ca-ce-os harmonic 68.60 115.58   # SOURCE4 8 1.0735
-    angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73   # SOURCE4 5 1.1596
-    angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42   # SOURCE3 13 1.8877
-    angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92   # CORR 188
-    angle_coeff @angle:c-ce-c harmonic 62.59 122.38   # CORR 23
-    angle_coeff @angle:c-ce-ca harmonic 63.79 117.98   # SOURCE4 8 1.5129
-    angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36   # SOURCE4 5 2.3402
-    angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20   # CORR 88
-    angle_coeff @angle:c-ce-cd harmonic 63.81 126.07   # CORR 2
-    angle_coeff @angle:c-ce-ce harmonic 63.46 120.89   # SOURCE4 16 1.8719
-    angle_coeff @angle:c-ce-cf harmonic 64.26 126.41   # SOURCE3 2 5.7847
-    angle_coeff @angle:c-ce-cg harmonic 64.57 118.32   # SOURCE4 15 1.0595
-    angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40   # SOURCE4 29 0.8744
-    angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45   # CORR 113
-    angle_coeff @angle:c-ce-cl harmonic 57.67 115.40   # SOURCE4 6 1.0958
-    angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28   # CORR 69
-    angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17   # SOURCE4 8 2.1378
-    angle_coeff @angle:c-ce-cy harmonic 72.72 88.22   # SOURCE4 19 0.3234
-    angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49   # CORR 12
-    angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48   # CORR 39
-    angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19   # CORR 341
-    angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93   # SOURCE4 12 0.2639
-    angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97   # CORR 19
-    angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
-    angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15   # CORR 4
-    angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33   # CORR 13
-    angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89   # SOURCE4 11 2.0380
-    angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79   # CORR 41
-    angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74   # SOURCE4 13 0.3952
-    angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76   # SOURCE4 5 1.0909
-    angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12   # CORR 655
-    angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03   # SOURCE4 6 1.9451
-    angle_coeff @angle:cf-ce-n harmonic 72.60 108.25   # CORR 64
-    angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52   # SOURCE4 12 2.0106
-    angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78   # CORR 24
-    angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26   # CORR 7
-    angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54   # CORR 18
-    angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50   # CORR 2
-    angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43   # SOURCE4 6 0.8382
-    angle_coeff @angle:c-ce-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
-    angle_coeff @angle:c-ce-n harmonic 66.20 118.62   # CORR 137
-    angle_coeff @angle:c-ce-nh harmonic 67.79 115.62   # CORR 19
-    angle_coeff @angle:c-ce-oh harmonic 68.34 117.92   # SOURCE4 5 1.4580
-    angle_coeff @angle:c-ce-os harmonic 69.09 113.78   # SOURCE4 21 1.8258
-    angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36   # SOURCE4 7 0.2182
-    angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58   # CORR 116
-    angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81   # SOURCE4 7 1.9836
-    angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96   # CORR 4
-    angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51   # SOURCE3 2 0.4623
-    angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59   # SOURCE3 5 1.1113
-    angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99   # CORR 2
-    angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11   # SOURCE3 1
-    angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33   # SOURCE3 6 0.8966
-    angle_coeff @angle:ha-ce-px harmonic 51.66 117.90   # SOURCE3 6 0.1809
-    angle_coeff @angle:ha-ce-py harmonic 52.32 118.72   # SOURCE3 3 0.3064
-    angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45   # SOURCE3 3 0.6640
-    angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86   # SOURCE3 3 0.4717
-    angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96   # CORR 92
-    angle_coeff @angle:n2-ce-os harmonic 74.58 118.13   # SOURCE4 6 0.1367
-    angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23   # SOURCE4 6 2.0518
-    angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91   # SOURCE4 12 1.1263
-    angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13   # SOURCE4 6 0.5842
-    angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-ce-py harmonic 102.62 108.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89   # SOURCE3 7 same_as_c2-ce-c3
-    angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08   # SOURCE3 6 same_as_c2-ce-ca
-    angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27   # CORR 72
-    angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08   # SOURCE3 12 same_as_c2-ce-ce
-    angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67   # CORR 21
-    angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10   # SOURCE3 46 same_as_c2-ce-ha
-    angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70   # SOURCE3 1 same_as_c2-ce-n2
-    angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32   # SOURCE3 7 same_as_c2-ce-ne
-    angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24   # SOURCE3 1 same_as_c2-ce-p2
-    angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76   # SOURCE3 8 same_as_c2-ce-pe
-    angle_coeff @angle:c2-cf-px harmonic 77.17 119.72   # SOURCE3 6 same_as_c2-ce-px
-    angle_coeff @angle:c2-cf-py harmonic 77.39 122.13   # SOURCE3 5 same_as_c2-ce-py
-    angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87   # SOURCE3 5 same_as_c2-ce-sx
-    angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35   # SOURCE3 5 same_as_c2-ce-sy
-    angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28   # CORR 178
-    angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22   # CORR 39
-    angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11   # CORR 221
-    angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99   # CORR 244
-    angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70   # CORR 81
-    angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58   # CORR 112
-    angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80   # SOURCE4 12 1.2696
-    angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06   # CORR 17
-    angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39   # CORR 318
-    angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16   # CORR 345
-    angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72   # SOURCE3 1 same_as_ca-ce-n2
-    angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66   # CORR 22
-    angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37   # CORR 11
-    angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42   # SOURCE3 13 same_as_c-ce-c2
-    angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92   # CORR 188
-    angle_coeff @angle:c-cf-c harmonic 62.59 122.38   # CORR 23
-    angle_coeff @angle:c-cf-cc harmonic 63.81 126.07   # CORR 2
-    angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49   # CORR 12
-    angle_coeff @angle:c-cf-cd harmonic 64.25 117.76   # SOURCE4 10 1.2451
-    angle_coeff @angle:c-cf-ce harmonic 64.26 126.41   # SOURCE3 2 same_as_c-ce-cf
-    angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48   # CORR 39
-    angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20   # CORR 88
-    angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45   # CORR 113
-    angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28   # CORR 69
-    angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19   # CORR 341
-    angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79   # CORR 41
-    angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12   # CORR 655
-    angle_coeff @angle:ce-cf-n harmonic 72.60 108.25   # CORR 64
-    angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78   # CORR 24
-    angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74   # SOURCE3 1 same_as_ce-ce-ce
-    angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97   # CORR 19
-    angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
-    angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15   # CORR 4
-    angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33   # CORR 13
-    angle_coeff @angle:c-cf-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
-    angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26   # CORR 7
-    angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54   # CORR 18
-    angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50   # CORR 2
-    angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88   # SOURCE4 5 1.3647
-    angle_coeff @angle:c-cf-n harmonic 66.20 118.62   # CORR 137
-    angle_coeff @angle:c-cf-nh harmonic 67.79 115.62   # CORR 19
-    angle_coeff @angle:f-c-f harmonic 72.22 107.35   # SOURCE2 2 0.2500
-    angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58   # CORR 116
-    angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21   # SOURCE4 6 0.8104
-    angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96   # CORR 4
-    angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51   # SOURCE3 2 same_as_ha-ce-n2
-    angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59   # SOURCE3 5 same_as_ha-ce-ne
-    angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99   # CORR 2
-    angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11   # SOURCE3 1 same_as_ha-ce-p2
-    angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33   # SOURCE3 6 same_as_ha-ce-pe
-    angle_coeff @angle:ha-cf-px harmonic 51.66 117.90   # SOURCE3 6 same_as_ha-ce-px
-    angle_coeff @angle:ha-cf-py harmonic 52.32 118.72   # SOURCE3 3 same_as_ha-ce-py
-    angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45   # SOURCE3 3 same_as_ha-ce-sx
-    angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86   # SOURCE3 3 same_as_ha-ce-sy
-    angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96   # CORR 92
-    angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87   # SOURCE3 1 same_as_ne-ce-ne
-    angle_coeff @angle:f-c-o harmonic 73.21 123.44   # SOURCE3 1
-    angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79   # SOURCE3 1 same_as_pe-ce-pe
-    angle_coeff @angle:py-cf-py harmonic 102.62 108.06   # SOURCE3 1 same_as_py-ce-py
-    angle_coeff @angle:f-c-s harmonic 63.41 124.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32   # SOURCE3 1 same_as_sx-ce-sx
-    angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97   # SOURCE3 1 same_as_sy-ce-sy
-    angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52   # CORR 19
-    angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60   # SOURCE4 6 0.3822
-    angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05   # CORR 7
-    angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70   # CORR 18
-    angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02   # SOURCE3 4 1.1724
-    angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29   # SOURCE3 11 4.9305
-    angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64   # CORR 13
-    angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43   # CORR 103
-    angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54   # CORR 50
-    angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94   # CORR 17
-    angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97   # CORR 67
-    angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44   # CORR 17
-    angle_coeff @angle:h4-c-o harmonic 54.28 120.93   # SOURCE4 129 0.5769
-    angle_coeff @angle:h5-c-n harmonic 52.39 112.19   # SOURCE4 33 0.4220
-    angle_coeff @angle:h5-c-o harmonic 53.89 123.26   # SOURCE4 38 0.4806
-    angle_coeff @angle:ha-c-ha harmonic 37.86 115.61   # SOURCE3 4 0.0458
-    angle_coeff @angle:ha-c-i harmonic 36.71 110.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:ha-c-n harmonic 52.40 112.37   # SOURCE3 4 0.6424
-    angle_coeff @angle:ha-c-o harmonic 54.27 121.94   # SOURCE3 51 2.3235
-    angle_coeff @angle:ha-c-oh harmonic 53.97 111.82   # SOURCE3 4 1.9375
-    angle_coeff @angle:ha-c-os harmonic 53.24 110.34   # SOURCE3 8 1.9344
-    angle_coeff @angle:ha-c-s harmonic 44.27 119.56   # SOURCE3 3 0.7586
-    angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52   # CORR 19
-    angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05   # CORR 7
-    angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70   # CORR 18
-    angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02   # SOURCE3 4 same_as_c1-cg-ne
-    angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29   # SOURCE3 11 same_as_c1-cg-pe
-    angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64   # CORR 13
-    angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43   # CORR 103
-    angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14   # SOURCE3 2 same_as_c-cg-c1
-    angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54   # CORR 50
-    angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94   # CORR 17
-    angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97   # CORR 67
-    angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67   # SOURCE4 7 0.1439
-    angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44   # CORR 17
-    angle_coeff @angle:i-c-i harmonic 59.79 116.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-c-o harmonic 55.51 122.02   # SOURCE3 4 1.2961
-    angle_coeff @angle:f-cl-f harmonic 0.00 87.50   # SOURCE2 1 estimated_force_constant
-    angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31   # SOURCE3 1
-    angle_coeff @angle:n2-c-o harmonic 73.02 122.50   # SOURCE3 1
-    angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-c-o harmonic 69.58 118.83   # SOURCE3 4 3.8516
-    angle_coeff @angle:nc-c-o harmonic 73.92 122.97   # CORR 121
-    angle_coeff @angle:nd-c-o harmonic 73.92 122.97   # CORR 121
-    angle_coeff @angle:ne-c-ne harmonic 73.21 110.31   # CORR 2
-    angle_coeff @angle:ne-c-o harmonic 72.96 125.91   # CORR 42
-    angle_coeff @angle:nf-c-nf harmonic 73.21 110.31   # CORR 2
-    angle_coeff @angle:nf-c-o harmonic 72.96 125.91   # CORR 42
-    angle_coeff @angle:n-c-n harmonic 74.80 113.38   # SOURCE4 635 1.4358
-    angle_coeff @angle:n-c-nc harmonic 72.35 117.05   # CORR 77
-    angle_coeff @angle:n-c-nd harmonic 72.35 117.05   # CORR 77
-    angle_coeff @angle:n-c-ne harmonic 74.43 110.37   # SOURCE4 10 1.7492
-    angle_coeff @angle:n-c-o harmonic 75.83 122.03   # SOURCE3 221 2.3565
-    angle_coeff @angle:n-c-oh harmonic 76.22 113.63   # SOURCE4 5 1.1209
-    angle_coeff @angle:no-c-no harmonic 66.54 109.28   # SOURCE3 1
-    angle_coeff @angle:no-c-o harmonic 67.95 125.36   # SOURCE3 1
-    angle_coeff @angle:n-c-os harmonic 76.68 109.28   # SOURCE4 318 0.8749
-    angle_coeff @angle:n-c-s harmonic 65.73 123.88   # SOURCE3 5 1.2935
-    angle_coeff @angle:n-c-sh harmonic 65.61 112.61   # SOURCE4 8 1.2601
-    angle_coeff @angle:n-c-ss harmonic 66.85 110.42   # SOURCE4 59 1.5507
-    angle_coeff @angle:oh-c-oh harmonic 78.91 110.56   # SOURCE3 2 0.5498
-    angle_coeff @angle:oh-c-s harmonic 66.64 123.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c-o harmonic 78.17 130.38   # SOURCE4 429 1.0315
-    angle_coeff @angle:o-c-oh harmonic 77.38 122.88   # SOURCE3 33 2.1896
-    angle_coeff @angle:o-c-os harmonic 75.93 123.33   # SOURCE4 1708 1.0632
-    angle_coeff @angle:o-c-p2 harmonic 75.65 123.10   # SOURCE3 1
-    angle_coeff @angle:o-c-p3 harmonic 77.08 120.79   # SOURCE3 1
-    angle_coeff @angle:o-c-p5 harmonic 77.01 121.20   # SOURCE4 8 1.2117
-    angle_coeff @angle:o-c-pe harmonic 75.23 123.02   # SOURCE3 3 0.1404
-    angle_coeff @angle:o-c-pf harmonic 75.23 123.02   # SOURCE3 3 same_as_o-c-pe
-    angle_coeff @angle:o-c-px harmonic 76.75 119.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c-py harmonic 77.45 121.71   # SOURCE4 5 0.3133
-    angle_coeff @angle:o-c-s4 harmonic 61.24 121.15   # SOURCE3 1
-    angle_coeff @angle:o-c-s6 harmonic 61.67 119.45   # SOURCE3 1
-    angle_coeff @angle:o-c-s harmonic 68.21 120.44   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-c-sh harmonic 64.19 121.41   # SOURCE3 4 1.4052
-    angle_coeff @angle:os-c-os harmonic 76.45 111.38   # SOURCE4 12 0.8309
-    angle_coeff @angle:o-c-ss harmonic 64.62 122.29   # SOURCE3 7 1.9240
-    angle_coeff @angle:os-c-s harmonic 65.82 125.03   # SOURCE4 18 0.9978
-    angle_coeff @angle:os-c-ss harmonic 66.30 113.63   # SOURCE4 5 0.7367
-    angle_coeff @angle:o-c-sx harmonic 60.75 121.15   # SOURCE3 5 3.6452
-    angle_coeff @angle:o-c-sy harmonic 61.88 119.32   # SOURCE3 5 2.4495
-    angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75   # SOURCE3 1
-    angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-c-py harmonic 107.54 90.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76   # SOURCE3 1
-    angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33   # CORR 526
-    angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13   # CORR 991
-    angle_coeff @angle:ca-cp-na harmonic 68.78 119.43   # SOURCE4 21 0.6591
-    angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65   # SOURCE4 63 0.6564
-    angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00   # SOURCE3 4 0.0000
-    angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47   # CORR 10
-    angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60   # SOURCE4 88 1.1887
-    angle_coeff @angle:pe-c-pe harmonic 93.89 113.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-c-pf harmonic 93.89 113.77   # SOURCE3 1 same_as_pe-c-pe
-    angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72   # SOURCE4 5 0.6674
-    angle_coeff @angle:py-c-py harmonic 92.13 123.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33   # CORR 526
-    angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13   # CORR 991
-    angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65   # SOURCE4 63 same as ca-cp-nb
-    angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47   # CORR 10
-    angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00   # SOURCE3 4 0.0000
-    angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60   # SOURCE4 88 same as cp-cp-nb
-    angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81   # SOURCE3 1
-    angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75   # SOURCE3 1
-    angle_coeff @angle:sh-c-sh harmonic 62.47 115.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-c-s harmonic 65.01 120.40   # SOURCE3 2 1.2766
-    angle_coeff @angle:s-c-sh harmonic 62.29 122.76   # SOURCE4 11 1.5734
-    angle_coeff @angle:s-c-ss harmonic 61.88 125.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-c-ss harmonic 63.79 113.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-c-sx harmonic 60.77 108.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-c-sy harmonic 59.54 115.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21   # SOURCE4 6 1.8305
-    angle_coeff @angle:c-cu-cu harmonic 94.97 62.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73   # SOURCE2 3 2.0950
-    angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17   # SOURCE3 2 0.0000
-    angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66   # SOURCE4 9 0.9067
-    angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54   # SOURCE4 51 2.2377
-    angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78   # SOURCE4 8 0.2332
-    angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10   # SOURCE4 12 0.7463
-    angle_coeff @angle:c2-cx-os harmonic 67.14 116.17   # SOURCE4 14 1.2782
-    angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48   # SOURCE4 46 1.9627
-    angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06   # SOURCE4 448 2.1467
-    angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42   # SOURCE4 89 1.1096
-    angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16   # SOURCE4 85 1.1118
-    angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50   # SOURCE4 17 2.4897
-    angle_coeff @angle:c3-cx-os harmonic 66.57 115.50   # SOURCE4 161 1.3016
-    angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18   # SOURCE4 65 1.6898
-    angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57   # SOURCE4 7 0.6498
-    angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41   # SOURCE4 18 0.7843
-    angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-cx-os harmonic 66.42 118.50   # SOURCE4 6 0.7514
-    angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93   # SOURCE4 18 1.8253
-    angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31   # CORR 39
-    angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84   # SOURCE4 15 0.6682
-    angle_coeff @angle:c-cx-cx harmonic 62.96 117.96   # SOURCE4 147 1.8483
-    angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31   # CORR 39
-    angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25   # SOURCE4 24 0.7935
-    angle_coeff @angle:c-cx-hc harmonic 46.42 116.53   # SOURCE4 36 1.2830
-    angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10   # SOURCE4 15 0.5917
-    angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-cx-os harmonic 67.25 115.59   # SOURCE4 36 0.8227
-    angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50   # SOURCE4 7 0.1333
-    angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09   # SOURCE4 7 1.0126
-    angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00   # SOURCE4 681 0.6259
-    angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53   # SOURCE3 4 0.0000
-    angle_coeff @angle:cx-cx-f harmonic 64.53 117.93   # SOURCE4 7 1.1613
-    angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66   # SOURCE3 12 0.4529
-    angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92   # SOURCE3 92 1.1927
-    angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62   # SOURCE4 9 0.1118
-    angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59   # SOURCE4 154 0.3104
-    angle_coeff @angle:cx-cx-na harmonic 62.94 125.85   # SOURCE4 16 2.0385
-    angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15   # SOURCE4 116 0.6758
-    angle_coeff @angle:cx-cx-os harmonic 93.61 59.07   # SOURCE4 306 0.5253
-    angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-cx-f harmonic 70.61 106.90   # SOURCE2 2 1.4000
-    angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-cx-hc harmonic 50.22 112.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45   # SOURCE4 230 0.3302
-    angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43   # SOURCE4 173 1.4531
-    angle_coeff @angle:h1-cx-n harmonic 49.06 115.42   # SOURCE4 12 1.0443
-    angle_coeff @angle:h1-cx-na harmonic 49.96 108.67   # SOURCE4 8 1.6134
-    angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32   # SOURCE4 151 1.0310
-    angle_coeff @angle:h1-cx-os harmonic 50.01 115.17   # SOURCE3 8 0.0226
-    angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18   # SOURCE3 4 0.0000
-    angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47   # SOURCE3 19 0.3295
-    angle_coeff @angle:hc-cx-os harmonic 50.25 114.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47   # SOURCE4 8 0.1059
-    angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-cx-oh harmonic 70.16 119.75   # SOURCE3 2 0.0000
-    angle_coeff @angle:n-cx-os harmonic 92.71 65.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-cx-os harmonic 71.64 118.12   # SOURCE3 4 1.3581
-    angle_coeff @angle:os-cx-os harmonic 70.90 115.84   # SOURCE4 7 2.0760
-    angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58   # SOURCE4 15 1.0060
-    angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70   # SOURCE4 293 1.8510
-    angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77   # SOURCE4 119 0.4412
-    angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55   # SOURCE3 5 0.6276
-    angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-cy-n harmonic 68.32 104.05   # SOURCE4 122 0.5745
-    angle_coeff @angle:c3-cy-os harmonic 66.99 111.96   # SOURCE4 11 1.0668
-    angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72   # SOURCE4 129 0.5236
-    angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17   # CORR 19
-    angle_coeff @angle:c-cy-cy harmonic 71.81 84.99   # SOURCE4 263 0.6952
-    angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17   # CORR 19
-    angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25   # SOURCE4 17 0.5351
-    angle_coeff @angle:ce-cy-n harmonic 74.69 88.02   # SOURCE4 14 0.1416
-    angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33   # SOURCE4 13 0.1599
-    angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10   # SOURCE4 71 0.7655
-    angle_coeff @angle:c-cy-hc harmonic 45.75 113.85   # SOURCE3 8 0.2067
-    angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-cy-n harmonic 64.32 117.39   # SOURCE4 70 1.0742
-    angle_coeff @angle:c-cy-os harmonic 66.27 114.42   # SOURCE4 6 1.2052
-    angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67   # SOURCE4 6 1.1600
-    angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47   # SOURCE4 7 0.4307
-    angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23   # SOURCE3 4 0.0000
-    angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30   # SOURCE2 3 5.7799
-    angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61   # SOURCE3 32 1.5407
-    angle_coeff @angle:cy-cy-f harmonic 64.55 112.87   # SOURCE4 13 1.6772
-    angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84   # SOURCE3 20 2.5651
-    angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77   # SOURCE4 83 0.8683
-    angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14   # SOURCE3 114 0.8364
-    angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58   # SOURCE3 4 0.6135
-    angle_coeff @angle:cy-cy-n harmonic 65.22 112.13   # SOURCE3 31 2.0700
-    angle_coeff @angle:cy-cy-na harmonic 63.12 119.70   # SOURCE4 9 0.3333
-    angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19   # SOURCE3 4 0.0000
-    angle_coeff @angle:cy-cy-os harmonic 66.41 111.77   # SOURCE4 18 2.1334
-    angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46   # SOURCE4 7 1.2423
-    angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18   # SOURCE4 55 0.9860
-    angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72   # SOURCE3 6 0.8087
-    angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36   # SOURCE3 6 1.4509
-    angle_coeff @angle:h1-cy-n harmonic 49.10 111.18   # SOURCE4 141 0.5848
-    angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:h1-cy-os harmonic 50.53 110.94   # SOURCE3 8 0.6522
-    angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57   # SOURCE4 5 1.2943
-    angle_coeff @angle:h2-cy-n harmonic 48.42 114.44   # SOURCE4 88 0.7114
-    angle_coeff @angle:h2-cy-os harmonic 50.97 109.19   # SOURCE4 6 0.4162
-    angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85   # SOURCE4 6 0.3975
-    angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73   # SOURCE4 92 0.7424
-    angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04   # SOURCE3 28 0.5962
-    angle_coeff @angle:n-cy-os harmonic 71.62 107.50   # SOURCE4 9 2.3773
-    angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45   # SOURCE4 6 0.7197
-    angle_coeff @angle:n-cy-ss harmonic 64.81 105.12   # SOURCE4 69 0.3987
-    angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17   # SOURCE4 26 0.3964
-    angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-f harmonic 55.86 179.96   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-i harmonic 46.23 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-na harmonic 59.95 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-o harmonic 62.62 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-os harmonic 62.15 176.61   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s harmonic 53.31 179.99   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-o harmonic 73.09 116.94   # SOURCE3 2 0.0060
-    angle_coeff @angle:c2-n1-s harmonic 64.71 118.00   # SOURCE3 2 0.0121
-    angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00   # HF/6-31G* 1
-    angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00   # HF/6-31G* 1
-    angle_coeff @angle:ce-n1-o harmonic 71.28 122.40   # CORR 2
-    angle_coeff @angle:ce-n1-s harmonic 64.84 117.34   # CORR 2
-    angle_coeff @angle:cf-n1-o harmonic 71.28 122.40   # CORR 2
-    angle_coeff @angle:cf-n1-s harmonic 64.84 117.34   # CORR 2
-    angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94   # HF/6-31G* 1
-    angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93   # HF/6-31G* 1
-    angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91   # HF/6-31G* 1
-    angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-na harmonic 61.63 179.97   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-o harmonic 64.43 179.94   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-os harmonic 64.01 176.12   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-s harmonic 54.64 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61   # HF/6-31G* 1
-    angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n1-s harmonic 80.34 119.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-br harmonic 63.89 106.60   # SOURCE3 1
-    angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-o harmonic 60.10 114.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-s harmonic 62.40 115.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10   # SOURCE3 1
-    angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88   # SOURCE3 4 15.8282
-    angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50   # SOURCE2 3 7.6267
-    angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40   # SOURCE3 1
-    angle_coeff @angle:c1-n2-o harmonic 79.20 113.59   # SOURCE3 1
-    angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57   # SOURCE3 1
-    angle_coeff @angle:c1-n2-s harmonic 69.80 117.67   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30   # SOURCE3 8 4.2940
-    angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94   # SOURCE3 1
-    angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-f harmonic 68.30 108.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33   # SOURCE3 9 0.6498
-    angle_coeff @angle:c2-n2-i harmonic 51.86 114.74   # SOURCE3 2 0.0139
-    angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09   # HF/6-31G* 1
-    angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14   # SOURCE3 1
-    angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22   # SOURCE3 3 0.0406
-    angle_coeff @angle:c2-n2-n harmonic 70.16 117.98   # SOURCE4 11 0.9019
-    angle_coeff @angle:c2-n2-na harmonic 70.35 117.58   # SOURCE3 8 1.6671
-    angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61   # SOURCE3 6 3.2642
-    angle_coeff @angle:c2-n2-no harmonic 64.22 111.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-o harmonic 75.47 116.94   # SOURCE3 1
-    angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89   # SOURCE4 22 1.2709
-    angle_coeff @angle:c2-n2-os harmonic 71.83 110.51   # SOURCE4 13 0.7888
-    angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00   # SOURCE3 1
-    angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30   # SOURCE3 3 2.8489
-    angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s harmonic 68.67 118.00   # SOURCE3 1
-    angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04   # SOURCE3 4 2.2804
-    angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70   # SOURCE3 1
-    angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95   # SOURCE4 5 0.9744
-    angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53   # CORR 123
-    angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53   # CORR 123
-    angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40   # SOURCE3 1
-    angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20   # SOURCE4 12 0.5407
-    angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18   # SOURCE3 7 0.4349
-    angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n2-o harmonic 70.29 112.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21   # SOURCE3 2 2.2772
-    angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n2-s harmonic 65.70 116.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20   # SOURCE3 1
-    angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00   # SOURCE3 1
-    angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53   # SOURCE3 1
-    angle_coeff @angle:ca-n2-o harmonic 75.26 116.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11   # SOURCE3 1
-    angle_coeff @angle:ca-n2-s harmonic 67.84 120.11   # SOURCE3 1
-    angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97   # SOURCE3 1
-    angle_coeff @angle:c-n2-c harmonic 62.71 123.80   # SOURCE3 1
-    angle_coeff @angle:c-n2-ca harmonic 66.05 120.50   # SOURCE3 1
-    angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79   # CORR 2
-    angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72   # CORR 20
-    angle_coeff @angle:cc-n2-na harmonic 73.01 108.92   # SOURCE4 9 1.6245
-    angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47   # SOURCE4 6 1.7995
-    angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79   # CORR 2
-    angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72   # CORR 20
-    angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05   # CORR 69
-    angle_coeff @angle:ce-n2-n harmonic 70.35 118.04   # CORR 101
-    angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57   # CORR 54
-    angle_coeff @angle:ce-n2-o harmonic 77.37 112.16   # SOURCE3 1
-    angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38   # CORR 37
-    angle_coeff @angle:ce-n2-os harmonic 71.23 112.97   # CORR 40
-    angle_coeff @angle:ce-n2-s harmonic 69.30 116.28   # SOURCE3 1
-    angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05   # CORR 69
-    angle_coeff @angle:cf-n2-n harmonic 70.35 118.04   # CORR 101
-    angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57   # CORR 54
-    angle_coeff @angle:cf-n2-o harmonic 77.37 112.16   # SOURCE3 1 same_as_ce-n2-o
-    angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38   # CORR 37
-    angle_coeff @angle:cf-n2-os harmonic 71.23 112.97   # CORR 40
-    angle_coeff @angle:cf-n2-s harmonic 69.30 116.28   # SOURCE3 1 same_as_ce-n2-s
-    angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n2-o harmonic 58.23 114.03   # SOURCE3 1
-    angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n2-s harmonic 58.50 115.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-n2-o harmonic 71.17 110.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-n2-s harmonic 67.14 110.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00   # SOURCE3 1
-    angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01   # SOURCE3 19 1.5183
-    angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56   # SOURCE3 29 5.5708
-    angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56   # SOURCE3 29 same_as_hn-n2-ne
-    angle_coeff @angle:hn-n2-o harmonic 57.61 107.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09   # SOURCE3 18 4.0663
-    angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41   # SOURCE3 20 4.9895
-    angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41   # SOURCE3 20 same_as_hn-n2-pe
-    angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-s harmonic 49.11 108.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-o harmonic 52.33 116.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-s harmonic 56.35 116.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00   # HF/6-31G* 1
-    angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00   # dac_for_azides 0
-    angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88   # SOURCE3 1
-    angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-na harmonic 74.18 112.23   # SOURCE3 1
-    angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70   # SOURCE3 5 0.3475
-    angle_coeff @angle:n2-n2-no harmonic 67.68 105.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-o harmonic 80.17 110.43   # SOURCE3 1
-    angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-os harmonic 74.69 108.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s harmonic 71.24 115.91   # SOURCE3 1
-    angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07   # SOURCE3 1
-    angle_coeff @angle:n3-n2-o harmonic 76.86 114.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34   # SOURCE3 1
-    angle_coeff @angle:n3-n2-s harmonic 69.96 117.13   # SOURCE3 1
-    angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70   # SOURCE3 1
-    angle_coeff @angle:n4-n2-o harmonic 64.86 112.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n2-s harmonic 62.44 118.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-na harmonic 73.47 107.00   # SOURCE3 1
-    angle_coeff @angle:na-n2-o harmonic 75.74 113.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-s harmonic 68.94 118.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09   # CORR 12
-    angle_coeff @angle:ne-n2-o harmonic 79.97 110.31   # SOURCE3 1
-    angle_coeff @angle:ne-n2-s harmonic 71.04 116.22   # SOURCE3 1
-    angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09   # CORR 12
-    angle_coeff @angle:nf-n2-o harmonic 79.97 110.31   # SOURCE3 1 same_as_ne-n2-o
-    angle_coeff @angle:nf-n2-s harmonic 71.04 116.22   # SOURCE3 1 same_as_ne-n2-s
-    angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20   # SOURCE3 1
-    angle_coeff @angle:nh-n2-o harmonic 76.02 113.60   # SOURCE4 13 1.0945
-    angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83   # SOURCE3 2 0.1024
-    angle_coeff @angle:nh-n2-s harmonic 69.56 116.90   # SOURCE3 2 0.2276
-    angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18   # SOURCE4 8 0.3496
-    angle_coeff @angle:n-n2-o harmonic 74.99 115.10   # SOURCE4 31 0.2796
-    angle_coeff @angle:no-n2-no harmonic 62.81 103.70   # SOURCE3 1
-    angle_coeff @angle:no-n2-o harmonic 70.40 100.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n2-s harmonic 69.64 115.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70   # SOURCE3 1
-    angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n2-s harmonic 69.52 116.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-o harmonic 81.02 115.37   # SOURCE3 1
-    angle_coeff @angle:o-n2-oh harmonic 75.56 112.15   # SOURCE2 2 1.4500
-    angle_coeff @angle:o-n2-os harmonic 75.73 110.35   # SOURCE3 2 0.0042
-    angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08   # SOURCE3 1
-    angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61   # SOURCE3 1
-    angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11   # SOURCE3 1
-    angle_coeff @angle:o-n2-pe harmonic 85.18 134.56   # SOURCE3 1
-    angle_coeff @angle:o-n2-pf harmonic 85.18 134.56   # SOURCE3 1 same_as_o-n2-pe
-    angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91   # SOURCE3 1
-    angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34   # SOURCE3 1
-    angle_coeff @angle:o-n2-s harmonic 72.09 117.18   # SOURCE3 1
-    angle_coeff @angle:o-n2-sh harmonic 65.55 114.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n2-os harmonic 71.25 110.29   # SOURCE3 1
-    angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-ss harmonic 68.39 115.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n2-s harmonic 70.47 112.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s harmonic 85.91 117.84   # SOURCE3 1
-    angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40   # SOURCE3 1
-    angle_coeff @angle:p3-n2-s harmonic 80.08 120.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:p4-n2-s harmonic 77.83 131.84   # SOURCE3 1
-    angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60   # SOURCE3 1
-    angle_coeff @angle:p5-n2-s harmonic 85.34 119.89   # SOURCE3 1
-    angle_coeff @angle:pe-n2-s harmonic 88.59 115.73   # SOURCE3 1
-    angle_coeff @angle:pf-n2-s harmonic 88.59 115.73   # SOURCE3 1 same_as_pe-n2-s
-    angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18   # SOURCE3 1
-    angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18   # SOURCE3 1
-    angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18   # SOURCE3 1
-    angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93   # SOURCE3 1
-    angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93   # SOURCE3 1
-    angle_coeff @angle:s-n2-s harmonic 68.47 120.88   # SOURCE3 1
-    angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00   # SOURCE3 1
-    angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61   # SOURCE3 1
-    angle_coeff @angle:s-n2-sh harmonic 63.58 122.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n2-ss harmonic 66.58 118.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93   # SOURCE3 1
-    angle_coeff @angle:br-n3-br harmonic 66.54 107.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34   # SOURCE3 1
-    angle_coeff @angle:c1-n3-f harmonic 68.22 104.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31   # SOURCE3 1
-    angle_coeff @angle:c1-n3-o harmonic 70.01 116.63   # SOURCE3 1
-    angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68   # SOURCE3 1
-    angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38   # SOURCE3 1
-    angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90   # SOURCE3 40 2.3048
-    angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23   # SOURCE3 3 0.3673
-    angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32   # SOURCE4 24 0.5119
-    angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26   # SOURCE4 14 0.8788
-    angle_coeff @angle:c3-n3-f harmonic 66.81 103.13   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92   # SOURCE3 120 2.2590
-    angle_coeff @angle:c3-n3-i harmonic 56.98 108.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75   # SOURCE2 2 2.6500
-    angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15   # SOURCE3 15 1.3999
-    angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65   # SOURCE3 3 0.1146
-    angle_coeff @angle:c3-n3-n harmonic 66.67 111.75   # SOURCE4 50 1.6777
-    angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89   # SOURCE4 21 1.3006
-    angle_coeff @angle:c3-n3-no harmonic 66.02 111.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-o harmonic 68.68 113.31   # SOURCE3 5 8.9081
-    angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14   # SOURCE4 14 1.1040
-    angle_coeff @angle:c3-n3-os harmonic 68.48 104.95   # SOURCE4 9 0.9687
-    angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93   # SOURCE3 3 5.6009
-    angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81   # SOURCE4 58 1.8367
-    angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91   # SOURCE3 3 0.8983
-    angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57   # SOURCE4 73 1.8772
-    angle_coeff @angle:c3-n3-s harmonic 61.46 110.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01   # SOURCE3 3 1.1944
-    angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27   # SOURCE4 108 1.7647
-    angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71   # SOURCE4 57 0.2359
-    angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57   # SOURCE4 26 0.7439
-    angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32   # SOURCE4 71 1.1948
-    angle_coeff @angle:cx-n3-py harmonic 76.73 121.75   # SOURCE4 10 1.0295
-    angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87   # SOURCE4 10 0.5777
-    angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12   # SOURCE4 9 1.9058
-    angle_coeff @angle:f-n3-f harmonic 67.71 102.22   # SOURCE2 4 0.7562
-    angle_coeff @angle:f-n3-hn harmonic 50.78 99.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13   # SOURCE3 44 1.9687
-    angle_coeff @angle:hn-n3-i harmonic 35.43 109.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17   # HF/6-31G* 1
-    angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94   # SOURCE3 1
-    angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98   # SOURCE3 18 1.8593
-    angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40   # SOURCE3 5 0.5863
-    angle_coeff @angle:hn-n3-n harmonic 51.02 106.57   # SOURCE3 6 1.0767
-    angle_coeff @angle:hn-n3-na harmonic 50.32 107.89   # SOURCE3 1
-    angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39   # SOURCE3 11 1.6294
-    angle_coeff @angle:hn-n3-no harmonic 50.25 104.78   # SOURCE3 3 1.1126
-    angle_coeff @angle:hn-n3-o harmonic 53.14 113.32   # SOURCE3 3 4.3945
-    angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11   # SOURCE3 4 0.9921
-    angle_coeff @angle:hn-n3-os harmonic 51.67 100.92   # SOURCE3 6 0.7295
-    angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26   # SOURCE3 1
-    angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89   # SOURCE3 9 3.8816
-    angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68   # SOURCE3 6 2.1781
-    angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93   # SOURCE3 7 1.7819
-    angle_coeff @angle:hn-n3-s harmonic 41.53 109.47   # SOURCE3 1
-    angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33   # SOURCE4 86 0.9610
-    angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67   # SOURCE3 3 2.5025
-    angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85   # SOURCE3 5 2.3215
-    angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49   # SOURCE4 278 0.7897
-    angle_coeff @angle:i-n3-i harmonic 60.04 111.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21   # HF/6-31G* 1
-    angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73   # SOURCE3 1
-    angle_coeff @angle:n2-n3-o harmonic 74.13 114.91   # SOURCE3 1
-    angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71   # SOURCE3 3 0.3561
-    angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14   # SOURCE3 1
-    angle_coeff @angle:na-n3-na harmonic 69.21 112.00   # SOURCE3 1
-    angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n3-n harmonic 70.25 110.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n3-no harmonic 67.04 115.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n3-o harmonic 71.89 126.14   # SOURCE3 1
-    angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02   # SOURCE3 1
-    angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65   # SOURCE3 1
-    angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09   # SOURCE3 1
-    angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80   # SOURCE3 1
-    angle_coeff @angle:o-n3-s harmonic 62.04 119.81   # SOURCE3 1
-    angle_coeff @angle:os-n3-os harmonic 70.79 106.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13   # SOURCE3 1
-    angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74   # SOURCE3 3 3.3755
-    angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35   # SOURCE3 1
-    angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95   # SOURCE3 1
-    angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67   # SOURCE3 1
-    angle_coeff @angle:s-n3-s harmonic 56.48 131.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n4-br harmonic 65.14 114.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n4-hn harmonic 41.38 108.44   # SOURCE3 7 0.5630
-    angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19   # SOURCE3 7 1.0847
-    angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96   # SOURCE4 13 2.4632
-    angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36   # SOURCE3 13 1.2672
-    angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64   # SOURCE3 13 1.3060
-    angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40   # SOURCE4 46 1.4643
-    angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09   # SOURCE4 7 0.7065
-    angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04   # SOURCE3 3 0.0000
-    angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11   # SOURCE3 100 1.3136
-    angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-n4-n harmonic 66.20 109.26   # SOURCE4 7 1.9859
-    angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-no harmonic 65.25 109.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-o harmonic 67.25 111.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-os harmonic 67.38 107.42   # SOURCE3 3 3.5920
-    angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73   # SOURCE3 3 2.1084
-    angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22   # SOURCE3 3 0.4021
-    angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23   # SOURCE3 3 0.4195
-    angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56   # SOURCE3 3 1.8851
-    angle_coeff @angle:c3-n4-s harmonic 59.21 113.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68   # SOURCE3 3 1.1405
-    angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52   # SOURCE3 5 1.1693
-    angle_coeff @angle:c-n4-c harmonic 61.50 108.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n4-hn harmonic 44.68 110.86   # SOURCE3 10 1.0073
-    angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87   # SOURCE3 7 0.7719
-    angle_coeff @angle:f-n4-f harmonic 70.47 109.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-n4-hn harmonic 51.67 108.39   # SOURCE3 4 0.0000
-    angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11   # SOURCE3 208 1.4126
-    angle_coeff @angle:hn-n4-i harmonic 36.44 108.72   # SOURCE3 7 1.2717
-    angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39   # HF/6-31G* 1
-    angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68   # SOURCE3 19 0.6266
-    angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40   # SOURCE3 11 0.7307
-    angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66   # SOURCE3 18 1.2967
-    angle_coeff @angle:hn-n4-n harmonic 49.59 109.08   # SOURCE3 13 1.6047
-    angle_coeff @angle:hn-n4-na harmonic 49.43 109.38   # SOURCE3 25 1.0758
-    angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92   # SOURCE3 12 0.7304
-    angle_coeff @angle:hn-n4-no harmonic 49.19 104.38   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n4-o harmonic 52.09 109.26   # SOURCE3 6 2.1203
-    angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09   # SOURCE3 6 1.6728
-    angle_coeff @angle:hn-n4-os harmonic 50.15 109.39   # SOURCE3 10 1.4403
-    angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50   # SOURCE3 25 1.0664
-    angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89   # SOURCE3 10 2.3870
-    angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33   # SOURCE3 3 0.0000
-    angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00   # SOURCE3 10 1.0282
-    angle_coeff @angle:hn-n4-py harmonic 47.36 117.89   # SOURCE3 8 0.0000
-    angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10   # SOURCE3 6 0.8471
-    angle_coeff @angle:hn-n4-s harmonic 41.06 106.89   # SOURCE3 6 1.0775
-    angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94   # SOURCE3 10 0.5715
-    angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56   # SOURCE3 6 0.8535
-    angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17   # SOURCE3 10 0.8455
-    angle_coeff @angle:i-n4-i harmonic 58.99 118.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67   # HF/6-31G* 1
-    angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n4-na harmonic 66.27 119.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n4-n harmonic 66.68 118.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n4-o harmonic 70.28 120.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n4-os harmonic 72.46 104.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91   # SOURCE3 2 0.0000
-    angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-n4-py harmonic 116.94 69.79   # SOURCE3 2 0.0000
-    angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43   # SOURCE3 1
-    angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n4-s harmonic 56.74 124.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-na-br harmonic 60.55 123.00   # SOURCE3 1
-    angle_coeff @angle:br-na-c2 harmonic 63.61 100.48   # SOURCE3 2 1.0536
-    angle_coeff @angle:br-na-ca harmonic 57.15 124.81   # SOURCE3 1
-    angle_coeff @angle:br-na-cc harmonic 57.16 124.62   # SOURCE3 3 0.5348
-    angle_coeff @angle:br-na-cd harmonic 57.16 124.62   # SOURCE3 3 same_as_br-na-cc
-    angle_coeff @angle:br-na-nc harmonic 59.86 119.42   # SOURCE3 4 1.6703
-    angle_coeff @angle:br-na-nd harmonic 59.86 119.42   # SOURCE3 4 same_as_br-na-nc
-    angle_coeff @angle:br-na-os harmonic 63.92 104.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-na-p2 harmonic 75.91 121.01   # SOURCE3 1
-    angle_coeff @angle:br-na-pc harmonic 76.39 120.26   # SOURCE3 3 2.1456
-    angle_coeff @angle:br-na-pd harmonic 76.39 120.26   # SOURCE3 3 same_as_br-na-pc
-    angle_coeff @angle:br-na-ss harmonic 62.46 112.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20   # SOURCE3 1
-    angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20   # SOURCE3 1
-    angle_coeff @angle:c1-na-ca harmonic 66.54 120.57   # SOURCE3 1
-    angle_coeff @angle:c1-na-cc harmonic 65.82 121.35   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-cd harmonic 65.82 121.35   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-nc harmonic 68.27 120.24   # SOURCE3 4 1.6849
-    angle_coeff @angle:c1-na-nd harmonic 68.27 120.24   # SOURCE3 4 same_as_c1-na-nc
-    angle_coeff @angle:c1-na-os harmonic 70.24 106.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25   # SOURCE3 1
-    angle_coeff @angle:c1-na-pc harmonic 77.33 121.48   # SOURCE3 3 2.1681
-    angle_coeff @angle:c1-na-pd harmonic 77.33 121.48   # SOURCE3 3 same_as_c1-na-pc
-    angle_coeff @angle:c1-na-ss harmonic 61.89 118.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37   # SOURCE3 6 0.5121
-    angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-na-ca harmonic 64.55 125.33   # SOURCE4 7 0.5648
-    angle_coeff @angle:c2-na-cc harmonic 63.98 125.75   # SOURCE3 10 1.5856
-    angle_coeff @angle:c2-na-cd harmonic 63.98 125.75   # SOURCE3 10 1.5856
-    angle_coeff @angle:c2-na-cl harmonic 58.85 101.01   # SOURCE3 2 1.5799
-    angle_coeff @angle:c2-na-f harmonic 68.64 103.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-hn harmonic 47.62 119.28   # SOURCE3 14 6.6027
-    angle_coeff @angle:c2-na-i harmonic 58.98 106.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81   # HF/6-31G* 1
-    angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00   # SOURCE3 1
-    angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80   # SOURCE3 1
-    angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32   # SOURCE3 1
-    angle_coeff @angle:c2-na-n harmonic 65.63 124.70   # SOURCE3 1
-    angle_coeff @angle:c2-na-na harmonic 65.14 124.60   # SOURCE3 1
-    angle_coeff @angle:c2-na-nc harmonic 67.42 120.61   # CORR 9
-    angle_coeff @angle:c2-na-nd harmonic 67.42 120.61   # CORR 9
-    angle_coeff @angle:c2-na-nh harmonic 65.04 124.98   # SOURCE3 1
-    angle_coeff @angle:c2-na-no harmonic 64.34 124.20   # SOURCE3 1
-    angle_coeff @angle:c2-na-o harmonic 68.21 125.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-oh harmonic 65.80 123.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-os harmonic 68.53 110.33   # SOURCE3 4 3.2172
-    angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14   # SOURCE3 1
-    angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00   # SOURCE3 1
-    angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-pc harmonic 76.96 121.56   # SOURCE3 3 1.6252
-    angle_coeff @angle:c2-na-pd harmonic 76.96 121.56   # SOURCE3 3 same_as_c2-na-pc
-    angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40   # SOURCE3 1
-    angle_coeff @angle:c2-na-s harmonic 58.90 125.80   # SOURCE3 1
-    angle_coeff @angle:c2-na-sh harmonic 60.23 125.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-ss harmonic 62.34 115.53   # SOURCE3 5 1.4036
-    angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-na-ca harmonic 63.15 124.36   # SOURCE3 5 4.2557
-    angle_coeff @angle:c3-na-cc harmonic 62.56 125.09   # SOURCE3 18 1.2138
-    angle_coeff @angle:c3-na-cd harmonic 62.56 125.09   # SOURCE3 18 1.2138
-    angle_coeff @angle:c3-na-cp harmonic 63.76 119.46   # SOURCE4 7 0.4108
-    angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05   # SOURCE4 5 0.8795
-    angle_coeff @angle:c3-na-n harmonic 67.37 112.68   # SOURCE4 12 0.5122
-    angle_coeff @angle:c3-na-nc harmonic 65.74 120.46   # SOURCE3 8 2.1625
-    angle_coeff @angle:c3-na-nd harmonic 65.74 120.46   # SOURCE3 8 2.1625
-    angle_coeff @angle:c3-na-os harmonic 68.91 104.39   # SOURCE3 3 1.2017
-    angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12   # SOURCE3 1
-    angle_coeff @angle:c3-na-pc harmonic 75.89 122.11   # SOURCE3 3 2.8504
-    angle_coeff @angle:c3-na-pd harmonic 75.89 122.11   # SOURCE3 3 same_as_c3-na-pc
-    angle_coeff @angle:c3-na-sh harmonic 63.38 110.28   # SOURCE3 1
-    angle_coeff @angle:c3-na-ss harmonic 62.90 110.87   # SOURCE3 3 0.8260
-    angle_coeff @angle:ca-na-ca harmonic 66.98 120.09   # SOURCE4 321 1.7366
-    angle_coeff @angle:ca-na-cc harmonic 68.46 113.15   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cd harmonic 68.46 113.15   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cl harmonic 53.17 124.79   # SOURCE3 1
-    angle_coeff @angle:ca-na-cp harmonic 65.88 120.96   # SOURCE4 20 1.2820
-    angle_coeff @angle:ca-na-cx harmonic 63.07 124.09   # SOURCE4 12 1.8167
-    angle_coeff @angle:ca-na-f harmonic 65.51 116.40   # SOURCE3 1
-    angle_coeff @angle:ca-na-hn harmonic 47.63 125.59   # SOURCE4 437 1.1893
-    angle_coeff @angle:ca-na-i harmonic 55.21 121.62   # SOURCE3 1
-    angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85   # SOURCE4 6 1.2043
-    angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19   # SOURCE3 1
-    angle_coeff @angle:ca-na-n harmonic 67.34 122.00   # SOURCE3 1
-    angle_coeff @angle:ca-na-na harmonic 66.29 123.76   # SOURCE3 1
-    angle_coeff @angle:ca-na-nb harmonic 68.18 122.16   # SOURCE4 7 0.8543
-    angle_coeff @angle:ca-na-nc harmonic 69.27 117.85   # SOURCE3 6 3.6536
-    angle_coeff @angle:ca-na-nd harmonic 69.27 117.85   # SOURCE3 6 same_as_ca-na-nc
-    angle_coeff @angle:ca-na-nh harmonic 66.14 124.33   # SOURCE4 7 1.3855
-    angle_coeff @angle:ca-na-o harmonic 71.14 119.99   # SOURCE4 51 1.2671
-    angle_coeff @angle:ca-na-oh harmonic 66.69 124.08   # SOURCE3 1
-    angle_coeff @angle:ca-na-os harmonic 69.70 109.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85   # SOURCE3 1
-    angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38   # SOURCE3 1
-    angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97   # SOURCE3 1
-    angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30   # SOURCE3 1
-    angle_coeff @angle:ca-na-pc harmonic 77.26 122.13   # SOURCE3 3 2.2393
-    angle_coeff @angle:ca-na-pd harmonic 77.26 122.13   # SOURCE3 3 same_as_ca-na-pc
-    angle_coeff @angle:ca-na-py harmonic 72.61 140.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23   # SOURCE3 1
-    angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69   # SOURCE3 1
-    angle_coeff @angle:ca-na-s harmonic 59.27 125.64   # SOURCE3 1
-    angle_coeff @angle:ca-na-sh harmonic 60.55 125.44   # SOURCE3 1
-    angle_coeff @angle:ca-na-ss harmonic 59.16 129.91   # SOURCE4 8 0.1449
-    angle_coeff @angle:cc-na-cc harmonic 68.94 109.90   # SOURCE3 109 1.5547
-    angle_coeff @angle:cc-na-cd harmonic 63.88 128.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-na-ce harmonic 63.05 126.61   # SOURCE4 8 0.5158
-    angle_coeff @angle:cc-na-cl harmonic 53.10 124.61   # SOURCE3 3 0.5208
-    angle_coeff @angle:cc-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
-    angle_coeff @angle:cc-na-hn harmonic 47.02 125.50   # CORR 861
-    angle_coeff @angle:cc-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
-    angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
-    angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
-    angle_coeff @angle:cc-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
-    angle_coeff @angle:cc-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
-    angle_coeff @angle:cc-na-nc harmonic 70.18 113.02   # SOURCE3 38 2.2867
-    angle_coeff @angle:cc-na-nd harmonic 66.41 126.22   # CORR 124
-    angle_coeff @angle:cc-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
-    angle_coeff @angle:cc-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
-    angle_coeff @angle:cc-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
-    angle_coeff @angle:cc-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
-    angle_coeff @angle:cc-na-os harmonic 67.01 116.86   # CORR 48
-    angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
-    angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
-    angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73   # SOURCE3 7 3.6077
-    angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
-    angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
-    angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
-    angle_coeff @angle:cc-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
-    angle_coeff @angle:cc-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
-    angle_coeff @angle:cc-na-ss harmonic 61.34 120.10   # CORR 44
-    angle_coeff @angle:cd-na-cd harmonic 68.94 109.90   # SOURCE3 109 1.5547
-    angle_coeff @angle:cd-na-cl harmonic 53.10 124.61   # SOURCE3 3 same_as_cc-na-cl
-    angle_coeff @angle:cd-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
-    angle_coeff @angle:cd-na-hn harmonic 47.02 125.50   # CORR 861
-    angle_coeff @angle:cd-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
-    angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
-    angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
-    angle_coeff @angle:cd-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
-    angle_coeff @angle:cd-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
-    angle_coeff @angle:cd-na-nc harmonic 66.41 126.22   # CORR 124
-    angle_coeff @angle:cd-na-nd harmonic 70.18 113.02   # SOURCE3 38 2.2867
-    angle_coeff @angle:cd-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
-    angle_coeff @angle:cd-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
-    angle_coeff @angle:cd-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
-    angle_coeff @angle:cd-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
-    angle_coeff @angle:cd-na-os harmonic 67.01 116.86   # CORR 48
-    angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
-    angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
-    angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73   # SOURCE3 7 same_as_cc-na-p4
-    angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
-    angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
-    angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
-    angle_coeff @angle:cd-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
-    angle_coeff @angle:cd-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
-    angle_coeff @angle:cd-na-ss harmonic 61.34 120.10   # CORR 44
-    angle_coeff @angle:cl-na-cl harmonic 48.73 122.80   # SOURCE3 1
-    angle_coeff @angle:cl-na-nc harmonic 55.70 119.36   # SOURCE3 4 1.7128
-    angle_coeff @angle:cl-na-nd harmonic 55.70 119.36   # SOURCE3 4 same_as_cl-na-nc
-    angle_coeff @angle:cl-na-os harmonic 58.63 106.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29   # SOURCE3 1
-    angle_coeff @angle:cl-na-pc harmonic 69.19 120.51   # SOURCE3 3 2.1985
-    angle_coeff @angle:cl-na-pd harmonic 69.19 120.51   # SOURCE3 3 same_as_cl-na-pc
-    angle_coeff @angle:cl-na-ss harmonic 56.71 111.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-na-f harmonic 62.22 120.20   # SOURCE3 1
-    angle_coeff @angle:f-na-nc harmonic 66.64 118.05   # SOURCE3 4 1.7931
-    angle_coeff @angle:f-na-nd harmonic 66.64 118.05   # SOURCE3 4 same_as_f-na-nc
-    angle_coeff @angle:f-na-os harmonic 69.15 103.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-na-p2 harmonic 75.54 119.95   # SOURCE3 1
-    angle_coeff @angle:f-na-pc harmonic 76.37 119.10   # SOURCE3 3 2.3967
-    angle_coeff @angle:f-na-pd harmonic 76.37 119.10   # SOURCE3 3 same_as_f-na-pc
-    angle_coeff @angle:f-na-ss harmonic 63.34 108.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-na-hn harmonic 39.83 116.80   # SOURCE3 1
-    angle_coeff @angle:hn-na-n harmonic 50.90 111.26   # SOURCE4 5 1.1280
-    angle_coeff @angle:hn-na-nc harmonic 50.00 119.61   # SOURCE3 16 1.8079
-    angle_coeff @angle:hn-na-nd harmonic 50.00 119.61   # SOURCE3 16 1.8079
-    angle_coeff @angle:hn-na-os harmonic 51.44 101.41   # SOURCE3 7 3.0814
-    angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52   # SOURCE3 1
-    angle_coeff @angle:hn-na-pc harmonic 51.81 121.48   # SOURCE3 3 2.9355
-    angle_coeff @angle:hn-na-pd harmonic 51.81 121.48   # SOURCE3 3 same_as_hn-na-pc
-    angle_coeff @angle:hn-na-ss harmonic 42.24 113.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-na-i harmonic 58.32 124.20   # SOURCE3 1
-    angle_coeff @angle:i-na-nc harmonic 56.94 120.03   # SOURCE3 4 2.0032
-    angle_coeff @angle:i-na-nd harmonic 56.94 120.03   # SOURCE3 4 same_as_i-na-nc
-    angle_coeff @angle:i-na-os harmonic 59.85 109.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-na-p2 harmonic 73.36 122.28   # SOURCE3 1
-    angle_coeff @angle:i-na-pc harmonic 73.81 121.40   # SOURCE3 3 2.4763
-    angle_coeff @angle:i-na-pd harmonic 73.81 121.40   # SOURCE3 3 same_as_i-na-pc
-    angle_coeff @angle:i-na-ss harmonic 59.04 118.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71   # SOURCE3 1
-    angle_coeff @angle:n2-na-nc harmonic 69.85 119.96   # SOURCE3 4 4.5041
-    angle_coeff @angle:n2-na-nd harmonic 69.85 119.96   # SOURCE3 4 same_as_n2-na-nc
-    angle_coeff @angle:n2-na-os harmonic 70.33 111.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88   # SOURCE3 1
-    angle_coeff @angle:n2-na-pc harmonic 78.60 123.18   # SOURCE3 3 4.7947
-    angle_coeff @angle:n2-na-pd harmonic 78.60 123.18   # SOURCE3 3 same_as_n2-na-pc
-    angle_coeff @angle:n2-na-ss harmonic 61.71 124.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00   # SOURCE3 1
-    angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70   # SOURCE3 1
-    angle_coeff @angle:n4-na-nc harmonic 69.09 116.44   # SOURCE3 4 3.6604
-    angle_coeff @angle:n4-na-nd harmonic 69.09 116.44   # SOURCE3 4 same_as_n4-na-nc
-    angle_coeff @angle:n4-na-os harmonic 71.61 102.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56   # SOURCE3 1
-    angle_coeff @angle:n4-na-pc harmonic 78.10 121.98   # SOURCE3 3 4.4884
-    angle_coeff @angle:n4-na-pd harmonic 78.10 121.98   # SOURCE3 3 same_as_n4-na-pc
-    angle_coeff @angle:na-na-na harmonic 66.77 123.60   # SOURCE3 1
-    angle_coeff @angle:na-na-nc harmonic 69.08 119.64   # SOURCE3 4 1.6920
-    angle_coeff @angle:na-na-nd harmonic 69.08 119.64   # SOURCE3 4 same_as_na-na-nc
-    angle_coeff @angle:na-na-os harmonic 70.25 109.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-na-p2 harmonic 78.07 121.72   # SOURCE3 1
-    angle_coeff @angle:na-na-pc harmonic 78.92 120.91   # SOURCE3 3 2.3033
-    angle_coeff @angle:na-na-pd harmonic 78.92 120.91   # SOURCE3 3 same_as_na-na-pc
-    angle_coeff @angle:na-na-ss harmonic 63.50 116.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-na-nc harmonic 71.20 117.08   # SOURCE3 31 1.8121
-    angle_coeff @angle:nc-na-nd harmonic 69.53 122.77   # SOURCE4 5 0.1352
-    angle_coeff @angle:nc-na-nh harmonic 68.82 120.55   # SOURCE3 8 1.1436
-    angle_coeff @angle:nc-na-no harmonic 68.19 119.15   # SOURCE3 4 1.6049
-    angle_coeff @angle:nc-na-o harmonic 72.04 122.79   # SOURCE3 6 1.3154
-    angle_coeff @angle:nc-na-oh harmonic 69.71 119.22   # SOURCE3 4 1.7201
-    angle_coeff @angle:nc-na-os harmonic 68.30 119.65   # SOURCE3 4 1.5019
-    angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99   # SOURCE3 4 3.6009
-    angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07   # SOURCE3 4 3.7188
-    angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77   # SOURCE3 3 0.3747
-    angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95   # SOURCE3 4 3.1194
-    angle_coeff @angle:nc-na-pc harmonic 80.31 118.66   # SOURCE3 27 1.5082
-    angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20   # SOURCE3 4 2.3841
-    angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24   # SOURCE3 4 2.2262
-    angle_coeff @angle:nc-na-s harmonic 61.55 122.26   # SOURCE3 4 0.9173
-    angle_coeff @angle:nc-na-sh harmonic 63.29 120.50   # SOURCE3 4 1.5016
-    angle_coeff @angle:nc-na-ss harmonic 62.94 120.50   # SOURCE3 4 1.5615
-    angle_coeff @angle:nd-na-nd harmonic 71.20 117.08   # SOURCE3 31 1.8121
-    angle_coeff @angle:nd-na-nh harmonic 68.82 120.55   # SOURCE3 8 same_as_nc-na-nh
-    angle_coeff @angle:nd-na-no harmonic 68.19 119.15   # SOURCE3 4 same_as_nc-na-no
-    angle_coeff @angle:nd-na-o harmonic 72.04 122.79   # SOURCE3 6 same_as_nc-na-o
-    angle_coeff @angle:nd-na-oh harmonic 69.71 119.22   # SOURCE3 4 same_as_nc-na-oh
-    angle_coeff @angle:nd-na-os harmonic 68.30 119.65   # SOURCE3 4 same_as_nc-na-os
-    angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99   # SOURCE3 4 same_as_nc-na-p2
-    angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07   # SOURCE3 4 same_as_nc-na-p3
-    angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77   # SOURCE3 3 same_as_nc-na-p4
-    angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95   # SOURCE3 4 same_as_nc-na-p5
-    angle_coeff @angle:nd-na-pd harmonic 80.31 118.66   # SOURCE3 27 same_as_nc-na-pc
-    angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20   # SOURCE3 4 same_as_nc-na-s4
-    angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24   # SOURCE3 4 same_as_nc-na-s6
-    angle_coeff @angle:nd-na-s harmonic 61.55 122.26   # SOURCE3 4 same_as_nc-na-s
-    angle_coeff @angle:nd-na-sh harmonic 63.29 120.50   # SOURCE3 4 same_as_nc-na-sh
-    angle_coeff @angle:nd-na-ss harmonic 62.94 120.50   # SOURCE3 4 same_as_nc-na-ss
-    angle_coeff @angle:nh-na-nh harmonic 66.77 123.60   # SOURCE3 1
-    angle_coeff @angle:nh-na-os harmonic 69.65 111.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86   # SOURCE3 1
-    angle_coeff @angle:nh-na-pc harmonic 79.10 120.38   # SOURCE3 6 1.3513
-    angle_coeff @angle:nh-na-pd harmonic 79.10 120.38   # SOURCE3 6 same_as_nh-na-pc
-    angle_coeff @angle:nh-na-ss harmonic 64.66 112.35   # SOURCE3 2 5.2951
-    angle_coeff @angle:n-na-n harmonic 67.78 123.80   # SOURCE3 1
-    angle_coeff @angle:n-na-nc harmonic 69.61 119.85   # SOURCE3 4 1.6156
-    angle_coeff @angle:n-na-nd harmonic 69.61 119.85   # SOURCE3 4 same_as_n-na-nc
-    angle_coeff @angle:no-na-no harmonic 65.22 122.80   # SOURCE3 1
-    angle_coeff @angle:no-na-os harmonic 70.30 106.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-na-pc harmonic 78.65 120.11   # SOURCE3 3 2.0821
-    angle_coeff @angle:no-na-pd harmonic 78.65 120.11   # SOURCE3 3 same_as_no-na-pc
-    angle_coeff @angle:n-na-os harmonic 72.34 104.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-na-ss harmonic 63.49 114.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-na-p2 harmonic 78.46 121.35   # SOURCE3 1
-    angle_coeff @angle:n-na-pc harmonic 79.30 120.64   # SOURCE3 3 2.0168
-    angle_coeff @angle:n-na-pd harmonic 79.30 120.64   # SOURCE3 3 same_as_n-na-pc
-    angle_coeff @angle:n-na-ss harmonic 63.84 116.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-na-oh harmonic 68.13 122.20   # SOURCE3 1
-    angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76   # SOURCE3 1
-    angle_coeff @angle:oh-na-pc harmonic 79.74 119.99   # SOURCE3 3 2.1734
-    angle_coeff @angle:oh-na-pd harmonic 79.74 119.99   # SOURCE3 3 same_as_oh-na-pc
-    angle_coeff @angle:oh-na-ss harmonic 64.88 113.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-na-o harmonic 74.03 126.20   # SOURCE3 1
-    angle_coeff @angle:o-na-os harmonic 70.76 118.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-na-p2 harmonic 79.51 122.80   # SOURCE3 1
-    angle_coeff @angle:o-na-pc harmonic 80.36 122.34   # SOURCE3 3 1.2908
-    angle_coeff @angle:o-na-pd harmonic 80.36 122.34   # SOURCE3 3 same_as_o-na-pc
-    angle_coeff @angle:os-na-os harmonic 71.29 104.45   # SOURCE3 2 0.0983
-    angle_coeff @angle:os-na-p2 harmonic 79.21 117.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-p3 harmonic 83.58 104.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-p5 harmonic 82.64 111.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-pc harmonic 79.09 119.91   # SOURCE3 3 1.9002
-    angle_coeff @angle:os-na-pd harmonic 79.09 119.91   # SOURCE3 3 same_as_os-na-pc
-    angle_coeff @angle:os-na-s4 harmonic 64.81 105.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-na-s6 harmonic 64.80 112.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-na-ss harmonic 65.33 109.64   # SOURCE3 3 4.1395
-    angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91   # SOURCE3 1
-    angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80   # SOURCE3 1
-    angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99   # SOURCE3 1
-    angle_coeff @angle:p2-na-pc harmonic 97.16 120.72   # SOURCE3 3 0.2407
-    angle_coeff @angle:p2-na-pd harmonic 97.16 120.72   # SOURCE3 3 same_as_p2-na-pc
-    angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47   # SOURCE3 1
-    angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50   # SOURCE3 1
-    angle_coeff @angle:p2-na-s harmonic 75.69 121.85   # SOURCE3 1
-    angle_coeff @angle:p2-na-sh harmonic 76.68 121.75   # SOURCE3 1
-    angle_coeff @angle:p2-na-ss harmonic 76.38 121.88   # SOURCE3 1
-    angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60   # SOURCE3 1
-    angle_coeff @angle:p3-na-pc harmonic 95.76 123.32   # SOURCE3 3 4.1781
-    angle_coeff @angle:p3-na-pd harmonic 95.76 123.32   # SOURCE3 3 same_as_p3-na-pc
-    angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60   # SOURCE3 1
-    angle_coeff @angle:p5-na-pc harmonic 97.33 122.69   # SOURCE3 3 3.6738
-    angle_coeff @angle:p5-na-pd harmonic 97.33 122.69   # SOURCE3 3 same_as_p5-na-pc
-    angle_coeff @angle:p5-na-ss harmonic 78.22 118.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:pc-na-pc harmonic 97.62 120.78   # SOURCE3 27 1.6457
-    angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51   # SOURCE3 3 2.7242
-    angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55   # SOURCE3 3 2.7065
-    angle_coeff @angle:pc-na-s harmonic 76.17 121.47   # SOURCE3 3 1.0668
-    angle_coeff @angle:pc-na-sh harmonic 77.28 121.08   # SOURCE3 3 1.8942
-    angle_coeff @angle:pc-na-ss harmonic 76.97 121.20   # SOURCE3 3 1.9295
-    angle_coeff @angle:pd-na-pd harmonic 97.62 120.78   # SOURCE3 27 same_as_pc-na-pc
-    angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51   # SOURCE3 3 same_as_pc-na-s4
-    angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55   # SOURCE3 3 same_as_pc-na-s6
-    angle_coeff @angle:pd-na-s harmonic 76.17 121.47   # SOURCE3 3 same_as_pc-na-s
-    angle_coeff @angle:pd-na-sh harmonic 77.28 121.08   # SOURCE3 3 same_as_pc-na-sh
-    angle_coeff @angle:pd-na-ss harmonic 76.97 121.20   # SOURCE3 3 same_as_pc-na-ss
-    angle_coeff @angle:py-na-py harmonic 122.69 78.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20   # SOURCE3 1
-    angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86   # SOURCE3 1
-    angle_coeff @angle:s4-na-ss harmonic 62.16 111.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20   # SOURCE3 1
-    angle_coeff @angle:s6-na-ss harmonic 61.44 119.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-na-sh harmonic 60.38 124.60   # SOURCE3 1
-    angle_coeff @angle:sh-na-ss harmonic 61.63 118.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-na-s harmonic 58.55 126.00   # SOURCE3 1
-    angle_coeff @angle:s-na-ss harmonic 62.52 112.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-na-ss harmonic 62.90 113.24   # SOURCE3 2 6.6084
-    angle_coeff @angle:sy-na-sy harmonic 60.51 123.20   # SOURCE3 1
-    angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86   # SOURCE3 46 1.1645
-    angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04   # SOURCE4 58 0.7819
-    angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04   # SOURCE4 58 same as ca-nb-cp
-    angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89   # SOURCE3 10 0.6031
-    angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11   # SOURCE4 12 0.4315
-    angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n-br harmonic 66.59 116.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n-c harmonic 61.85 120.77   # SOURCE3 5 2.6390
-    angle_coeff @angle:br-n-ca harmonic 62.07 118.19   # SOURCE3 1
-    angle_coeff @angle:br-n-cc harmonic 62.34 118.19   # SOURCE3 1 same_as_br-n-cd
-    angle_coeff @angle:br-n-cd harmonic 62.34 118.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69   # SOURCE3 1
-    angle_coeff @angle:c1-n-ca harmonic 65.90 118.88   # SOURCE3 1
-    angle_coeff @angle:c1-n-cc harmonic 67.02 118.88   # SOURCE3 1 same_as_c1-n-cd
-    angle_coeff @angle:c1-n-cd harmonic 67.02 118.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98   # SOURCE4 23 2.3373
-    angle_coeff @angle:c2-n-ca harmonic 64.88 116.54   # SOURCE3 1
-    angle_coeff @angle:c2-n-cc harmonic 65.85 116.54   # SOURCE3 1 same_as_c2-n-cd
-    angle_coeff @angle:c2-n-cd harmonic 65.85 116.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-hn harmonic 47.33 118.36   # SOURCE4 40 1.8005
-    angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56   # SOURCE4 392 2.0191
-    angle_coeff @angle:c3-n-ca harmonic 62.76 119.96   # SOURCE4 165 2.0808
-    angle_coeff @angle:c3-n-cc harmonic 63.33 121.00   # CORR 267
-    angle_coeff @angle:c3-n-cd harmonic 63.33 121.00   # CORR 267
-    angle_coeff @angle:c3-n-cy harmonic 62.51 117.11   # SOURCE4 49 1.0344
-    angle_coeff @angle:c3-n-hn harmonic 46.04 116.78   # SOURCE3 39 2.1985
-    angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68   # SOURCE4 52 1.3175
-    angle_coeff @angle:c3-n-n harmonic 66.40 114.82   # SOURCE4 9 0.7008
-    angle_coeff @angle:c3-n-nc harmonic 66.97 115.21   # CORR 48
-    angle_coeff @angle:c3-n-nd harmonic 66.97 115.21   # CORR 48
-    angle_coeff @angle:c3-n-oh harmonic 66.88 113.05   # SOURCE4 31 0.8144
-    angle_coeff @angle:c3-n-os harmonic 66.99 112.65   # SOURCE4 16 1.5399
-    angle_coeff @angle:c3-n-sy harmonic 60.53 121.27   # SOURCE4 5 1.1298
-    angle_coeff @angle:ca-n-ca harmonic 64.31 117.39   # SOURCE4 39 1.6465
-    angle_coeff @angle:ca-n-cc harmonic 66.19 114.06   # CORR 34
-    angle_coeff @angle:ca-n-cd harmonic 66.19 114.06   # CORR 34
-    angle_coeff @angle:ca-n-cl harmonic 57.24 117.72   # SOURCE3 1
-    angle_coeff @angle:ca-n-f harmonic 64.62 114.92   # SOURCE3 1
-    angle_coeff @angle:ca-n-hn harmonic 47.36 115.94   # SOURCE4 537 1.8890
-    angle_coeff @angle:ca-n-i harmonic 56.58 119.30   # SOURCE3 1
-    angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17   # SOURCE4 5 0.2545
-    angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98   # SOURCE3 1
-    angle_coeff @angle:ca-n-n harmonic 66.30 118.54   # SOURCE4 21 0.3399
-    angle_coeff @angle:ca-n-na harmonic 66.33 119.31   # SOURCE4 16 0.3168
-    angle_coeff @angle:ca-n-nc harmonic 68.25 114.36   # CORR 6
-    angle_coeff @angle:ca-n-nd harmonic 68.25 114.36   # CORR 6
-    angle_coeff @angle:ca-n-nh harmonic 66.60 116.45   # SOURCE3 1
-    angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32   # SOURCE3 1
-    angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11   # SOURCE3 1
-    angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40   # SOURCE3 1
-    angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32   # SOURCE3 1
-    angle_coeff @angle:ca-n-ss harmonic 62.15 116.60   # SOURCE3 1
-    angle_coeff @angle:c-n-c1 harmonic 68.47 117.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-c2 harmonic 65.09 122.15   # SOURCE3 9 5.1016
-    angle_coeff @angle:c-n-c3 harmonic 63.92 121.35   # SOURCE3 54 2.3808
-    angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51   # SOURCE3 9 5.4142
-    angle_coeff @angle:c-n-c harmonic 65.33 127.14   # SOURCE4 514 2.0111
-    angle_coeff @angle:c-n-ca harmonic 64.29 123.71   # SOURCE3 10 3.8159
-    angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95   # SOURCE3 1
-    angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94   # CORR 437
-    angle_coeff @angle:ca-nc-n harmonic 73.68 104.69   # CORR 2
-    angle_coeff @angle:ca-nc-na harmonic 74.57 102.74   # CORR 14
-    angle_coeff @angle:ca-nc-os harmonic 73.08 104.48   # CORR 10
-    angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29   # SOURCE3 1
-    angle_coeff @angle:c-n-cc harmonic 65.24 124.19   # SOURCE3 57 2.2262
-    angle_coeff @angle:c-nc-ca harmonic 66.11 120.66   # CORR 2
-    angle_coeff @angle:cc-n-cc harmonic 68.80 108.92   # SOURCE3 11 0.3167
-    angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34   # CORR 6
-    angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67   # CORR 1240
-    angle_coeff @angle:c-nc-cd harmonic 66.18 120.48   # CORR 138
-    angle_coeff @angle:cc-n-cl harmonic 57.67 117.72   # SOURCE3 1 same_as_cd-n-cl
-    angle_coeff @angle:cc-nc-na harmonic 73.38 102.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94   # SOURCE3 6 1.4052
-    angle_coeff @angle:c-n-cd harmonic 65.24 124.19   # SOURCE3 57 2.2262
-    angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28   # CORR 17
-    angle_coeff @angle:cd-nc-n harmonic 69.66 117.19   # CORR 64
-    angle_coeff @angle:cd-nc-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
-    angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88   # CORR 355
-    angle_coeff @angle:cd-nc-os harmonic 73.04 104.66   # CORR 116
-    angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15   # CORR 45
-    angle_coeff @angle:c-n-ce harmonic 62.21 131.83   # SOURCE4 146 1.3048
-    angle_coeff @angle:cc-n-f harmonic 65.61 114.92   # SOURCE3 1 same_as_cd-n-f
-    angle_coeff @angle:cc-n-hn harmonic 47.99 119.14   # CORR 276
-    angle_coeff @angle:cc-n-i harmonic 56.61 119.30   # SOURCE3 1 same_as_cd-n-i
-    angle_coeff @angle:c-n-cl harmonic 58.34 116.35   # SOURCE4 11 0.6829
-    angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87   # SOURCE3 1 same_as_cd-n-n2
-    angle_coeff @angle:cc-n-n harmonic 66.53 121.37   # SOURCE3 1 same_as_cd-n-n
-    angle_coeff @angle:cc-n-na harmonic 67.87 117.57   # SOURCE3 1 same_as_cd-n-na
-    angle_coeff @angle:cc-n-nc harmonic 70.08 112.03   # CORR 14
-    angle_coeff @angle:cc-n-nh harmonic 67.30 117.52   # SOURCE3 1 same_as_cd-n-nh
-    angle_coeff @angle:cc-n-no harmonic 66.40 115.92   # SOURCE3 1 same_as_cd-n-no
-    angle_coeff @angle:cc-n-o harmonic 70.07 120.54   # SOURCE3 1 same_as_cd-n-o
-    angle_coeff @angle:cc-n-oh harmonic 67.32 118.15   # SOURCE3 1 same_as_cd-n-oh
-    angle_coeff @angle:cc-n-os harmonic 68.06 115.56   # SOURCE3 1 same_as_cd-n-os
-    angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32   # SOURCE3 1 same_as_cd-n-p2
-    angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11   # SOURCE3 1 same_as_cd-n-p3
-    angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00   # SOURCE3 1 same_as_cd-n-p5
-    angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40   # SOURCE3 1 same_as_cd-n-s4
-    angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32   # SOURCE3 1 same_as_cd-n-s6
-    angle_coeff @angle:cc-n-s harmonic 60.78 118.29   # SOURCE3 1 same_as_cd-n-s
-    angle_coeff @angle:cc-n-sh harmonic 61.64 119.13   # SOURCE3 1 same_as_cd-n-sh
-    angle_coeff @angle:cc-n-ss harmonic 62.62 116.60   # SOURCE3 2 same_as_cd-n-ss
-    angle_coeff @angle:c-n-cx harmonic 64.22 122.07   # SOURCE4 11 1.9478
-    angle_coeff @angle:c-n-cy harmonic 72.26 94.23   # SOURCE4 270 1.3777
-    angle_coeff @angle:cd-n-cd harmonic 68.80 108.92   # SOURCE3 11 same_as_cc-n-cc
-    angle_coeff @angle:cd-n-cl harmonic 57.67 117.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-f harmonic 65.61 114.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-hn harmonic 47.99 119.14   # CORR 276
-    angle_coeff @angle:cd-n-i harmonic 56.61 119.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-n harmonic 66.53 121.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-na harmonic 67.87 117.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-nd harmonic 70.08 112.03   # CORR 14
-    angle_coeff @angle:cd-n-nh harmonic 67.30 117.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-no harmonic 66.40 115.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-o harmonic 70.07 120.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-oh harmonic 67.32 118.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-os harmonic 68.06 115.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s harmonic 60.78 118.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-sh harmonic 61.64 119.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-ss harmonic 62.62 116.60   # SOURCE3 2 1.8318
-    angle_coeff @angle:ce-n-cy harmonic 64.70 111.89   # CORR 152
-    angle_coeff @angle:c-n-f harmonic 68.30 108.63   # SOURCE3 3 4.6785
-    angle_coeff @angle:cf-n-cy harmonic 64.70 111.89   # CORR 152
-    angle_coeff @angle:c-n-hn harmonic 49.21 118.46   # SOURCE3 157 2.4094
-    angle_coeff @angle:c-n-i harmonic 56.34 120.38   # SOURCE3 5 2.1600
-    angle_coeff @angle:cl-n-cl harmonic 54.70 111.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-n2 harmonic 68.06 120.59   # SOURCE3 9 3.2410
-    angle_coeff @angle:c-n-n3 harmonic 67.13 120.43   # SOURCE3 5 0.9481
-    angle_coeff @angle:c-n-n4 harmonic 68.85 112.32   # SOURCE3 5 1.2622
-    angle_coeff @angle:c-n-n harmonic 68.18 118.42   # SOURCE3 10 2.8922
-    angle_coeff @angle:c-n-na harmonic 68.25 119.20   # SOURCE3 11 2.3032
-    angle_coeff @angle:na-nc-nd harmonic 75.97 105.47   # SOURCE3 6 0.6349
-    angle_coeff @angle:c-n-nc harmonic 67.16 125.19   # CORR 84
-    angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29   # CORR 61
-    angle_coeff @angle:c-n-nd harmonic 67.16 125.19   # CORR 84
-    angle_coeff @angle:nd-nc-os harmonic 74.42 107.22   # SOURCE3 3 0.4707
-    angle_coeff @angle:c-n-nh harmonic 68.02 117.81   # SOURCE4 21 1.5935
-    angle_coeff @angle:c-n-no harmonic 66.47 118.16   # SOURCE3 4 5.4870
-    angle_coeff @angle:c-n-o harmonic 71.64 118.90   # SOURCE3 9 5.4085
-    angle_coeff @angle:c-n-oh harmonic 69.53 113.39   # SOURCE3 6 1.3345
-    angle_coeff @angle:c-n-os harmonic 69.60 113.14   # SOURCE3 7 3.0839
-    angle_coeff @angle:c-n-p2 harmonic 76.53 124.56   # SOURCE3 8 3.6907
-    angle_coeff @angle:c-n-p3 harmonic 75.82 122.54   # SOURCE3 9 4.4802
-    angle_coeff @angle:c-n-p4 harmonic 76.84 123.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-p5 harmonic 76.23 128.50   # SOURCE4 6 0.5353
-    angle_coeff @angle:c-n-pc harmonic 77.00 122.23   # SOURCE3 3 2.8787
-    angle_coeff @angle:c-n-pd harmonic 77.00 122.23   # SOURCE3 3 same_as_c-n-pc
-    angle_coeff @angle:c-n-s4 harmonic 60.09 120.41   # SOURCE3 4 3.1760
-    angle_coeff @angle:c-n-s6 harmonic 60.86 125.01   # SOURCE4 13 1.6314
-    angle_coeff @angle:c-n-s harmonic 59.04 126.55   # SOURCE3 3 4.3365
-    angle_coeff @angle:c-n-sh harmonic 61.87 119.54   # SOURCE3 4 1.7681
-    angle_coeff @angle:c-n-ss harmonic 61.97 120.37   # SOURCE3 7 1.4450
-    angle_coeff @angle:c-n-sy harmonic 60.91 124.81   # SOURCE4 51 1.0517
-    angle_coeff @angle:cx-n-hn harmonic 46.26 118.58   # SOURCE4 5 0.3288
-    angle_coeff @angle:cx-n-os harmonic 97.40 54.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:cy-n-hn harmonic 45.34 119.00   # SOURCE4 65 1.3840
-    angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51   # SOURCE3 9 same_as_c3-nc-cd
-    angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95   # SOURCE3 1 same_as_ca-nc-ca
-    angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94   # CORR 437
-    angle_coeff @angle:ca-nd-n harmonic 73.68 104.69   # CORR 2
-    angle_coeff @angle:ca-nd-na harmonic 74.57 102.74   # CORR 14
-    angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41   # SOURCE4 9 0.1575
-    angle_coeff @angle:ca-nd-os harmonic 73.08 104.48   # CORR 10
-    angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29   # SOURCE3 1 same_as_ca-nc-ss
-    angle_coeff @angle:c-nd-ca harmonic 66.11 120.66   # CORR 2
-    angle_coeff @angle:c-nd-cc harmonic 66.18 120.48   # CORR 138
-    angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28   # CORR 17
-    angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67   # CORR 1240
-    angle_coeff @angle:cc-nd-n harmonic 69.66 117.19   # CORR 64
-    angle_coeff @angle:cc-nd-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
-    angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88   # CORR 355
-    angle_coeff @angle:cc-nd-os harmonic 73.04 104.66   # CORR 116
-    angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15   # CORR 45
-    angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34   # CORR 6
-    angle_coeff @angle:cd-nd-na harmonic 73.38 102.97   # SOURCE3 1 same_as_cc-nc-na
-    angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94   # SOURCE3 6 1.4052
-    angle_coeff @angle:na-nd-nc harmonic 75.97 105.47   # SOURCE3 6 0.6349
-    angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29   # CORR 61
-    angle_coeff @angle:nc-nd-os harmonic 74.42 107.22   # SOURCE3 3 same_as_nd-nc-os
-    angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84   # CORR 9
-    angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84   # CORR 55
-    angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17   # SOURCE3 3 1.2374
-    angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58   # SOURCE4 12 0.8560
-    angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31   # SOURCE3 1
-    angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86   # SOURCE3 7 4.5874
-    angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03   # SOURCE3 1
-    angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52   # SOURCE3 8 8.1381
-    angle_coeff @angle:c2-ne-px harmonic 80.57 117.75   # SOURCE3 5 0.8581
-    angle_coeff @angle:c2-ne-py harmonic 84.33 117.04   # SOURCE3 3 1.4398
-    angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98   # SOURCE3 3 0.4090
-    angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92   # CORR 9
-    angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98   # CORR 15
-    angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06   # CORR 11
-    angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12   # CORR 44
-    angle_coeff @angle:ca-ne-o harmonic 71.10 113.96   # SOURCE3 3 1.1253
-    angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ne-s harmonic 65.75 120.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53   # CORR 6
-    angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-o harmonic 72.26 112.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-s harmonic 67.15 116.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-o harmonic 74.43 114.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-s harmonic 68.28 117.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ne-sy harmonic 61.66 116.05   # SOURCE4 6 1.2661
-    angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22   # SOURCE3 1
-    angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72   # SOURCE3 9 6.1488
-    angle_coeff @angle:n2-ne-o harmonic 78.09 114.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66   # SOURCE3 1
-    angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15   # SOURCE3 7 6.5273
-    angle_coeff @angle:n2-ne-px harmonic 83.20 115.97   # SOURCE3 3 1.9854
-    angle_coeff @angle:n2-ne-py harmonic 87.34 114.60   # SOURCE3 3 2.9261
-    angle_coeff @angle:n2-ne-s harmonic 71.27 115.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-ne-o harmonic 72.28 110.45   # SOURCE3 10 1.8535
-    angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39   # SOURCE3 6 4.0528
-    angle_coeff @angle:ne-ne-s harmonic 67.59 115.95   # SOURCE3 6 3.4604
-    angle_coeff @angle:o-ne-o harmonic 76.91 124.09   # SOURCE3 2 8.7534
-    angle_coeff @angle:o-ne-pe harmonic 78.32 132.32   # SOURCE3 11 23.9559
-    angle_coeff @angle:o-ne-px harmonic 86.11 110.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ne-py harmonic 90.01 110.79   # SOURCE3 4 1.6818
-    angle_coeff @angle:o-ne-s harmonic 71.99 117.19   # SOURCE3 2 0.0225
-    angle_coeff @angle:o-ne-sx harmonic 63.79 108.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ne-sy harmonic 66.05 111.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-px harmonic 100.10 128.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-py harmonic 105.15 123.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:pe-ne-s harmonic 83.52 115.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:px-ne-s harmonic 78.54 131.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-ne-s harmonic 86.30 116.18   # SOURCE3 4 3.7135
-    angle_coeff @angle:s-ne-s harmonic 68.65 120.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-ne-sx harmonic 63.66 112.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-ne-sy harmonic 63.94 119.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84   # CORR 9
-    angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00   # SOURCE2 1 same_as_c1-ne-cg
-    angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84   # CORR 55
-    angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17   # SOURCE3 3 same_as_c2-ne-ce
-    angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31   # SOURCE3 1 same_as_c2-ne-n2
-    angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86   # SOURCE3 7 same_as_c2-ne-ne
-    angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03   # SOURCE3 1 same_as_c2-ne-p2
-    angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52   # SOURCE3 8 same_as_c2-ne-pe
-    angle_coeff @angle:c2-nf-px harmonic 80.57 117.75   # SOURCE3 5 same_as_c2-ne-px
-    angle_coeff @angle:c2-nf-py harmonic 84.33 117.04   # SOURCE3 3 same_as_c2-ne-py
-    angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98   # SOURCE3 3 same_as_c2-ne-sx
-    angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92   # CORR 9
-    angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98   # CORR 15
-    angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06   # CORR 11
-    angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12   # CORR 44
-    angle_coeff @angle:ca-nf-o harmonic 71.10 113.96   # SOURCE3 3 same_as_ca-ne-o
-    angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09   # SOURCE3 1 same_as_ca-ne-p2
-    angle_coeff @angle:ca-nf-s harmonic 65.75 120.11   # SOURCE3 1 same_as_ca-ne-s
-    angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53   # CORR 6
-    angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19   # SOURCE3 1 same_as_ce-ne-n2
-    angle_coeff @angle:cf-nf-o harmonic 72.26 112.16   # SOURCE3 1 same_as_ce-ne-o
-    angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02   # SOURCE3 1 same_as_ce-ne-p2
-    angle_coeff @angle:cf-nf-s harmonic 67.15 116.28   # SOURCE3 1 same_as_ce-ne-s
-    angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20   # SOURCE2 1 same_as_cg-ne-n1
-    angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39   # SOURCE3 1 same_as_cg-ne-n2
-    angle_coeff @angle:ch-nf-o harmonic 74.43 114.70   # SOURCE2 1 same_as_cg-ne-o
-    angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57   # SOURCE3 1 same_as_cg-ne-p2
-    angle_coeff @angle:ch-nf-s harmonic 68.28 117.70   # SOURCE3 1 same_as_cg-ne-s
-    angle_coeff @angle:f-n-f harmonic 67.90 102.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22   # SOURCE3 1 same_as_n2-ne-n2
-    angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72   # SOURCE3 9 same_as_n2-ne-ne
-    angle_coeff @angle:n2-nf-o harmonic 78.09 114.10   # SOURCE3 1 same_as_n2-ne-o
-    angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66   # SOURCE3 1 same_as_n2-ne-p2
-    angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15   # SOURCE3 7 same_as_n2-ne-pe
-    angle_coeff @angle:n2-nf-px harmonic 83.20 115.97   # SOURCE3 3 same_as_n2-ne-px
-    angle_coeff @angle:n2-nf-py harmonic 87.34 114.60   # SOURCE3 3 same_as_n2-ne-py
-    angle_coeff @angle:n2-nf-s harmonic 71.27 115.90   # SOURCE3 1 same_as_n2-ne-s
-    angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29   # SOURCE3 1 same_as_n2-ne-sx
-    angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21   # SOURCE3 1 same_as_n2-ne-sy
-    angle_coeff @angle:nf-nf-o harmonic 72.28 110.45   # SOURCE3 10 same_as_ne-ne-o
-    angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39   # SOURCE3 6 same_as_ne-ne-p2
-    angle_coeff @angle:nf-nf-s harmonic 67.59 115.95   # SOURCE3 6 same_as_ne-ne-s
-    angle_coeff @angle:o-nf-o harmonic 76.91 124.09   # SOURCE3 2 same_as_o-ne-o
-    angle_coeff @angle:o-nf-pf harmonic 78.32 132.32   # SOURCE3 11 same_as_o-ne-pe
-    angle_coeff @angle:o-nf-px harmonic 86.11 110.62   # SOURCE3 1 same_as_o-ne-px
-    angle_coeff @angle:o-nf-py harmonic 90.01 110.79   # SOURCE3 4 same_as_o-ne-py
-    angle_coeff @angle:o-nf-s harmonic 71.99 117.19   # SOURCE3 2 same_as_o-ne-s
-    angle_coeff @angle:o-nf-sx harmonic 63.79 108.92   # SOURCE3 1 same_as_o-ne-sx
-    angle_coeff @angle:o-nf-sy harmonic 66.05 111.34   # SOURCE3 1 same_as_o-ne-sy
-    angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81   # SOURCE3 1 same_as_p2-ne-pe
-    angle_coeff @angle:p2-nf-px harmonic 100.10 128.35   # SOURCE3 1 same_as_p2-ne-px
-    angle_coeff @angle:p2-nf-py harmonic 105.15 123.47   # SOURCE3 1 same_as_p2-ne-py
-    angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12   # SOURCE3 1 same_as_p2-ne-sx
-    angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73   # SOURCE3 1 same_as_p2-ne-sy
-    angle_coeff @angle:pf-nf-s harmonic 83.52 115.73   # SOURCE3 1 same_as_pe-ne-s
-    angle_coeff @angle:px-nf-s harmonic 78.54 131.84   # SOURCE3 1 same_as_px-ne-s
-    angle_coeff @angle:py-nf-s harmonic 86.30 116.18   # SOURCE3 4 same_as_py-ne-s
-    angle_coeff @angle:s-nf-s harmonic 68.65 120.87   # SOURCE3 1 same_as_s-ne-s
-    angle_coeff @angle:s-nf-sx harmonic 63.66 112.96   # SOURCE3 1 same_as_s-ne-sx
-    angle_coeff @angle:s-nf-sy harmonic 63.94 119.63   # SOURCE3 1 same_as_s-ne-sy
-    angle_coeff @angle:br-nh-br harmonic 67.09 106.27   # SOURCE3 1
-    angle_coeff @angle:br-nh-ca harmonic 62.04 111.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-nh-hn harmonic 42.11 101.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71   # SOURCE4 5 1.0077
-    angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36   # SOURCE3 3 1.2016
-    angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30   # SOURCE4 8 0.7120
-    angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50   # SOURCE4 43 1.7515
-    angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71   # SOURCE3 8 3.5348
-    angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34   # SOURCE4 97 2.4321
-    angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03   # CORR 11
-    angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03   # CORR 11
-    angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44   # SOURCE4 10 1.6817
-    angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89   # SOURCE4 1000 1.4571
-    angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00   # SOURCE4 33 1.1823
-    angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98   # SOURCE4 14 1.4183
-    angle_coeff @angle:c2-nh-no harmonic 66.09 125.63   # SOURCE4 7 0.7554
-    angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51   # SOURCE4 12 1.1687
-    angle_coeff @angle:c2-nh-os harmonic 69.27 112.93   # SOURCE4 6 0.3945
-    angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13   # SOURCE4 10 0.5133
-    angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44   # SOURCE4 523 2.1428
-    angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77   # SOURCE3 8 1.7521
-    angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23   # CORR 163
-    angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23   # CORR 163
-    angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92   # SOURCE4 20 1.8571
-    angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51   # SOURCE4 12 0.5177
-    angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95   # SOURCE3 19 2.4787
-    angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35   # SOURCE3 9 4.0058
-    angle_coeff @angle:c3-nh-n harmonic 67.10 111.71   # SOURCE4 6 2.4251
-    angle_coeff @angle:c3-nh-na harmonic 66.92 112.43   # SOURCE4 8 1.4219
-    angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12   # SOURCE4 13 1.2830
-    angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46   # SOURCE3 2 0.0002
-    angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77   # CORR 38
-    angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77   # CORR 38
-    angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63   # SOURCE4 36 0.5899
-    angle_coeff @angle:ca-nh-f harmonic 67.90 106.09   # SOURCE3 3 1.0660
-    angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13   # SOURCE4 1780 1.2853
-    angle_coeff @angle:ca-nh-i harmonic 55.55 117.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13   # HF/6-31G* 1
-    angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11   # SOURCE4 19 0.9700
-    angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21   # SOURCE3 6 2.2412
-    angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94   # SOURCE3 5 0.6562
-    angle_coeff @angle:ca-nh-n harmonic 68.07 116.15   # SOURCE4 12 0.8135
-    angle_coeff @angle:ca-nh-na harmonic 68.58 114.54   # SOURCE3 8 0.7807
-    angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87   # SOURCE3 6 2.1432
-    angle_coeff @angle:ca-nh-no harmonic 69.19 113.92   # SOURCE3 4 2.9561
-    angle_coeff @angle:ca-nh-o harmonic 69.64 121.92   # SOURCE3 2 3.9630
-    angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-os harmonic 69.93 110.17   # SOURCE3 3 0.6448
-    angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27   # SOURCE3 8 5.1798
-    angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70   # SOURCE3 3 5.7796
-    angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01   # SOURCE3 3 2.5810
-    angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61   # SOURCE3 3 0.5287
-    angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62   # SOURCE3 3 0.3434
-    angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53   # SOURCE4 33 2.0385
-    angle_coeff @angle:ca-nh-s harmonic 59.38 122.54   # SOURCE3 3 2.7001
-    angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50   # SOURCE3 3 2.6255
-    angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26   # SOURCE4 41 1.7517
-    angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72   # CORR 58
-    angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
-    angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66   # SOURCE4 5 1.3903
-    angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91   # SOURCE4 23 1.2029
-    angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72   # CORR 58
-    angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
-    angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62   # CORR 203
-    angle_coeff @angle:ce-nh-o harmonic 66.85 129.43   # CORR 2
-    angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97   # SOURCE4 7 1.0636
-    angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62   # CORR 203
-    angle_coeff @angle:cf-nh-o harmonic 66.85 129.43   # CORR 2
-    angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60   # SOURCE3 1
-    angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02   # SOURCE4 45 0.6189
-    angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89   # SOURCE4 8 0.1391
-    angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24   # SOURCE4 40 0.5682
-    angle_coeff @angle:f-nh-f harmonic 66.93 101.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-nh-hn harmonic 49.80 101.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85   # SOURCE4 1108 2.0811
-    angle_coeff @angle:hn-nh-i harmonic 36.55 107.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57   # HF/6-31G* 1
-    angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22   # SOURCE4 75 2.3319
-    angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12   # SOURCE3 5 2.3680
-    angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40   # SOURCE3 3 0.5056
-    angle_coeff @angle:hn-nh-n harmonic 50.89 107.96   # SOURCE4 16 1.2025
-    angle_coeff @angle:hn-nh-na harmonic 50.95 107.91   # SOURCE3 26 1.5528
-    angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64   # SOURCE4 8 1.3390
-    angle_coeff @angle:hn-nh-no harmonic 50.99 109.93   # SOURCE4 7 0.2027
-    angle_coeff @angle:hn-nh-o harmonic 52.99 116.45   # SOURCE3 2 0.6063
-    angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55   # SOURCE4 8 0.4590
-    angle_coeff @angle:hn-nh-os harmonic 51.51 104.76   # SOURCE3 3 0.4883
-    angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18   # SOURCE3 21 3.6927
-    angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19   # SOURCE3 3 3.0539
-    angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60   # SOURCE3 3 0.8237
-    angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26   # SOURCE3 3 0.9168
-    angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48   # SOURCE3 3 1.3960
-    angle_coeff @angle:hn-nh-s harmonic 40.81 114.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98   # SOURCE4 29 0.7478
-    angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89   # SOURCE3 3 1.4030
-    angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23   # SOURCE4 62 1.1413
-    angle_coeff @angle:i-nh-i harmonic 59.80 115.82   # SOURCE3 1
-    angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71   # HF/6-31G* 1
-    angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50   # SOURCE3 2 1.1907
-    angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-nh-o harmonic 70.40 126.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-nh-na harmonic 70.14 112.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-hn harmonic 39.73 117.85   # SOURCE3 15 2.3694
-    angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-i harmonic 36.08 117.24   # SOURCE3 2 0.4435
-    angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33   # SOURCE3 5 2.2377
-    angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22   # SOURCE4 37 1.3737
-    angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68   # SOURCE3 3 1.9746
-    angle_coeff @angle:hn-n-n harmonic 50.14 113.12   # SOURCE3 7 3.2954
-    angle_coeff @angle:hn-n-na harmonic 50.40 113.55   # SOURCE3 8 1.9324
-    angle_coeff @angle:hn-n-nc harmonic 50.74 115.24   # SOURCE4 10 0.4966
-    angle_coeff @angle:hn-n-nh harmonic 49.74 113.13   # SOURCE4 12 1.2125
-    angle_coeff @angle:hn-n-no harmonic 48.71 110.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-o harmonic 53.83 116.32   # SOURCE3 2 0.0175
-    angle_coeff @angle:n-nh-o harmonic 72.07 115.63   # SOURCE3 1
-    angle_coeff @angle:hn-n-oh harmonic 50.33 110.71   # SOURCE4 46 1.1278
-    angle_coeff @angle:no-nh-no harmonic 72.07 108.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-os harmonic 50.52 109.82   # SOURCE4 12 0.6996
-    angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05   # SOURCE3 7 3.0564
-    angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20   # SOURCE4 6 1.0341
-    angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-s harmonic 41.14 114.92   # SOURCE3 2 0.0260
-    angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18   # SOURCE4 6 0.6101
-    angle_coeff @angle:hn-n-sh harmonic 42.19 114.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-ss harmonic 42.36 115.60   # SOURCE3 3 0.6414
-    angle_coeff @angle:hn-n-sy harmonic 43.02 112.34   # SOURCE4 38 0.6039
-    angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27   # SOURCE3 1
-    angle_coeff @angle:o-nh-o harmonic 72.24 128.06   # SOURCE3 1
-    angle_coeff @angle:os-nh-os harmonic 72.41 105.27   # SOURCE3 1
-    angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33   # SOURCE3 2 2.7857
-    angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08   # SOURCE3 1
-    angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76   # SOURCE3 1
-    angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39   # SOURCE3 1
-    angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27   # SOURCE3 1
-    angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00   # SOURCE3 1
-    angle_coeff @angle:s-nh-s harmonic 59.67 118.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25   # SOURCE3 1
-    angle_coeff @angle:i-n-i harmonic 60.66 118.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n-na harmonic 69.61 117.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-n-nc harmonic 71.04 116.41   # CORR 2
-    angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21   # CORR 2
-    angle_coeff @angle:nc-n-pc harmonic 80.42 117.21   # CORR 2
-    angle_coeff @angle:nd-n-nd harmonic 71.04 116.41   # CORR 2
-    angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21   # CORR 2
-    angle_coeff @angle:nd-n-pd harmonic 80.42 117.21   # CORR 2
-    angle_coeff @angle:nh-n-nh harmonic 69.10 115.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n-n harmonic 69.89 114.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n-no harmonic 68.52 108.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-no-o harmonic 58.48 113.19   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-no-o harmonic 71.34 116.63   # SOURCE3 6 0.0000
-    angle_coeff @angle:c2-no-o harmonic 69.87 116.87   # SOURCE3 8 0.4200
-    angle_coeff @angle:c3-no-o harmonic 66.96 116.56   # SOURCE3 6 0.3959
-    angle_coeff @angle:ca-no-o harmonic 68.74 118.10   # SOURCE3 10 1.1524
-    angle_coeff @angle:cc-no-o harmonic 70.34 117.52   # SOURCE4 198 0.6255
-    angle_coeff @angle:cl-no-o harmonic 57.30 115.08   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-no-o harmonic 67.10 115.26   # SOURCE3 1
-    angle_coeff @angle:hn-no-o harmonic 55.31 115.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-n-oh harmonic 72.05 107.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-no-o harmonic 54.60 116.31   # SOURCE3 2 0.0000
-    angle_coeff @angle:n1-no-o harmonic 73.78 115.00   # HF/6-31G* 1
-    angle_coeff @angle:n2-no-o harmonic 65.79 115.10   # SOURCE2 2 2.4000
-    angle_coeff @angle:n3-no-o harmonic 72.01 115.56   # SOURCE3 6 0.6427
-    angle_coeff @angle:n4-no-o harmonic 72.87 109.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-no-o harmonic 72.24 115.49   # SOURCE3 18 0.5640
-    angle_coeff @angle:nh-no-o harmonic 74.08 115.71   # SOURCE3 8 0.4811
-    angle_coeff @angle:n-no-o harmonic 71.67 115.41   # SOURCE3 8 0.3748
-    angle_coeff @angle:no-no-o harmonic 59.92 112.38   # SOURCE3 4 0.0000
-    angle_coeff @angle:o-n-o harmonic 73.39 128.61   # SOURCE3 3 1.0626
-    angle_coeff @angle:o-no-o harmonic 77.15 125.13   # SOURCE4 461 0.7605
-    angle_coeff @angle:o-no-oh harmonic 74.09 114.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-no-os harmonic 73.71 114.01   # SOURCE3 8 0.9778
-    angle_coeff @angle:o-no-p2 harmonic 82.07 117.38   # SOURCE3 20 0.8083
-    angle_coeff @angle:o-no-p3 harmonic 77.73 116.78   # SOURCE3 6 0.4929
-    angle_coeff @angle:o-no-p4 harmonic 76.69 116.64   # SOURCE3 6 0.0089
-    angle_coeff @angle:o-no-p5 harmonic 78.18 116.69   # SOURCE3 8 0.4507
-    angle_coeff @angle:o-no-s4 harmonic 57.15 114.49   # SOURCE3 6 0.5674
-    angle_coeff @angle:o-no-s6 harmonic 57.79 114.39   # SOURCE3 6 0.8311
-    angle_coeff @angle:o-no-s harmonic 64.05 119.81   # SOURCE3 4 0.0042
-    angle_coeff @angle:o-no-sh harmonic 62.94 116.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-no-ss harmonic 62.27 115.58   # SOURCE3 6 0.5860
-    angle_coeff @angle:os-n-os harmonic 72.28 106.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62   # SOURCE3 1
-    angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73   # SOURCE3 3 0.2591
-    angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55   # SOURCE3 1
-    angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99   # SOURCE3 1
-    angle_coeff @angle:pc-n-pc harmonic 97.64 119.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:pd-n-pd harmonic 97.64 119.62   # SOURCE3 1 same_as_pc-n-pc
-    angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n-sh harmonic 61.53 119.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n-s harmonic 58.48 126.00   # SOURCE3 1
-    angle_coeff @angle:ss-n-ss harmonic 62.06 118.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-oh-ho harmonic 42.15 101.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98   # SOURCE3 6 2.2379
-    angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16   # SOURCE3 42 1.3034
-    angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47   # SOURCE3 7 1.0405
-    angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06   # CORR 117
-    angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06   # CORR 117
-    angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95   # CORR 34
-    angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95   # CORR 34
-    angle_coeff @angle:c-oh-ho harmonic 51.19 107.37   # SOURCE3 34 1.6830
-    angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17   # SOURCE3 3 0.0644
-    angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32   # SOURCE4 5 0.4955
-    angle_coeff @angle:f-oh-ho harmonic 48.47 96.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:ho-oh-i harmonic 35.67 107.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81   # HF/6-31G* 1
-    angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74   # SOURCE3 9 2.1286
-    angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33   # SOURCE3 5 1.2591
-    angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63   # SOURCE3 3 0.2770
-    angle_coeff @angle:ho-oh-n harmonic 50.46 101.03   # SOURCE3 6 1.4086
-    angle_coeff @angle:ho-oh-na harmonic 50.24 103.71   # SOURCE3 9 1.2590
-    angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42   # SOURCE4 15 0.6819
-    angle_coeff @angle:ho-oh-no harmonic 50.31 102.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:ho-oh-o harmonic 47.26 100.87   # SOURCE3 1
-    angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-os harmonic 49.58 99.69   # SOURCE4 18 0.3384
-    angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45   # SOURCE3 8 3.3491
-    angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64   # SOURCE3 3 0.5191
-    angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19   # SOURCE3 4 0.2372
-    angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14   # SOURCE3 92 3.8033
-    angle_coeff @angle:ho-oh-py harmonic 56.18 110.73   # SOURCE3 79 1.7835
-    angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76   # SOURCE4 9 0.4035
-    angle_coeff @angle:ho-oh-s harmonic 40.86 100.15   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20   # SOURCE3 13 0.1856
-    angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24   # SOURCE3 2 0.0661
-    angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06   # SOURCE3 4 0.9967
-    angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41   # SOURCE4 33 0.3729
-    angle_coeff @angle:br-os-br harmonic 65.08 110.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14   # SOURCE3 6 2.1932
-    angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09   # SOURCE3 7 4.1809
-    angle_coeff @angle:c2-os-ca harmonic 65.43 113.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-na harmonic 68.21 103.85   # SOURCE3 4 0.6297
-    angle_coeff @angle:c2-os-os harmonic 68.35 102.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37   # SOURCE4 7 1.7939
-    angle_coeff @angle:c2-os-ss harmonic 63.08 108.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45   # SOURCE4 1293 1.6468
-    angle_coeff @angle:c3-os-ca harmonic 62.27 117.97   # SOURCE4 2495 1.4576
-    angle_coeff @angle:c3-os-cc harmonic 62.50 117.33   # CORR 248
-    angle_coeff @angle:c3-os-cd harmonic 62.50 117.33   # CORR 248
-    angle_coeff @angle:c3-os-ce harmonic 62.79 116.05   # CORR 37
-    angle_coeff @angle:c3-os-cf harmonic 62.79 116.05   # CORR 37
-    angle_coeff @angle:c3-os-cl harmonic 56.20 110.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-os-cy harmonic 61.67 115.65   # SOURCE4 5 0.2390
-    angle_coeff @angle:c3-os-i harmonic 54.88 113.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50   # HF/6-31G* 1
-    angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12   # SOURCE3 7 0.3048
-    angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28   # SOURCE4 14 1.9026
-    angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50   # SOURCE3 3 0.5426
-    angle_coeff @angle:c3-os-n harmonic 65.40 109.52   # SOURCE4 14 0.6827
-    angle_coeff @angle:c3-os-na harmonic 64.54 109.91   # SOURCE3 9 1.8268
-    angle_coeff @angle:c3-os-nc harmonic 64.80 112.73   # SOURCE3 2 1.0358
-    angle_coeff @angle:c3-os-nd harmonic 64.80 112.73   # SOURCE3 2 same_as_c3-os-nc
-    angle_coeff @angle:c3-os-nh harmonic 65.22 109.69   # SOURCE4 8 0.1662
-    angle_coeff @angle:c3-os-no harmonic 63.89 113.80   # SOURCE4 42 0.2726
-    angle_coeff @angle:c3-os-o harmonic 65.62 103.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-oh harmonic 65.24 107.97   # SOURCE4 11 0.4333
-    angle_coeff @angle:c3-os-os harmonic 65.89 105.01   # SOURCE3 7 0.6328
-    angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47   # SOURCE3 8 2.6374
-    angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97   # SOURCE3 3 0.3597
-    angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48   # SOURCE3 4 0.3850
-    angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00   # SOURCE3 31 1.2882
-    angle_coeff @angle:c3-os-py harmonic 78.07 117.80   # SOURCE3 16 0.9654
-    angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50   # SOURCE3 6 1.4240
-    angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79   # SOURCE4 60 1.2588
-    angle_coeff @angle:c3-os-s harmonic 59.28 109.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-sh harmonic 61.67 112.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-ss harmonic 60.74 113.19   # SOURCE3 3 0.2455
-    angle_coeff @angle:ca-os-ca harmonic 63.31 119.95   # SOURCE4 107 1.6535
-    angle_coeff @angle:ca-os-cc harmonic 67.21 106.65   # CORR 62
-    angle_coeff @angle:ca-os-cd harmonic 67.21 106.65   # CORR 62
-    angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-os-na harmonic 66.47 108.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-os-nc harmonic 66.09 113.68   # SOURCE3 2
-    angle_coeff @angle:ca-os-nd harmonic 66.09 113.68   # SOURCE3 2
-    angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42   # SOURCE4 54 1.1358
-    angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97   # SOURCE4 15 0.9514
-    angle_coeff @angle:c-os-c2 harmonic 64.91 118.02   # SOURCE4 7 0.3666
-    angle_coeff @angle:c-os-c3 harmonic 63.63 115.14   # SOURCE3 17 1.8967
-    angle_coeff @angle:c-os-c harmonic 64.54 120.64   # SOURCE4 7 1.5114
-    angle_coeff @angle:c-os-ca harmonic 63.75 120.87   # SOURCE4 257 1.7209
-    angle_coeff @angle:c-os-cc harmonic 64.15 119.62   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-cc harmonic 67.27 106.69   # CORR 252
-    angle_coeff @angle:cc-os-cd harmonic 63.80 118.62   # SOURCE4 14 1.9764
-    angle_coeff @angle:c-os-cd harmonic 64.15 119.62   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
-    angle_coeff @angle:cc-os-nc harmonic 68.12 107.23   # SOURCE3 6 2.7507
-    angle_coeff @angle:cc-os-os harmonic 66.27 108.47   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-os-ss harmonic 59.85 119.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-os-cy harmonic 71.75 91.10   # SOURCE3 2 0.0155
-    angle_coeff @angle:cd-os-cd harmonic 67.27 106.69   # CORR 252
-    angle_coeff @angle:cd-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
-    angle_coeff @angle:cd-os-nd harmonic 68.12 107.23   # SOURCE3 6 2.7507
-    angle_coeff @angle:cd-os-os harmonic 66.27 108.47   # SOURCE3 2 same_as_cc-os-os
-    angle_coeff @angle:cd-os-ss harmonic 59.85 119.59   # SOURCE3 1 same_as_cc-os-ss
-    angle_coeff @angle:cl-os-cl harmonic 52.29 110.76   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-os-n2 harmonic 66.95 112.08   # SOURCE4 6 0.1154
-    angle_coeff @angle:c-os-n harmonic 66.83 112.10   # SOURCE4 6 0.6163
-    angle_coeff @angle:c-os-oh harmonic 66.50 110.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-os-os harmonic 66.25 110.28   # SOURCE4 10 1.3612
-    angle_coeff @angle:c-os-p5 harmonic 78.89 122.10   # SOURCE4 5 0.5870
-    angle_coeff @angle:c-os-sy harmonic 61.85 113.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-os-cx harmonic 85.27 61.82   # SOURCE4 107 0.1793
-    angle_coeff @angle:cx-os-n harmonic 88.98 59.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-os-os harmonic 90.38 56.52   # SOURCE3 2 0.0000
-    angle_coeff @angle:cy-os-cy harmonic 68.81 93.40   # SOURCE2 2 1.4000
-    angle_coeff @angle:f-os-f harmonic 63.94 103.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-os-os harmonic 63.94 109.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-os-i harmonic 58.06 115.67   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79   # HF/6-31G* 1
-    angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30   # SOURCE4 7 0.5651
-    angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-os-na harmonic 66.10 109.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-os-ss harmonic 64.75 104.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-os-nc harmonic 68.17 110.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:nc-os-ss harmonic 63.38 110.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:nd-os-nd harmonic 68.17 110.40   # SOURCE2 1 same_as_nc-os-nc
-    angle_coeff @angle:nd-os-ss harmonic 63.38 110.97   # SOURCE3 1 same_as_nc-os-ss
-    angle_coeff @angle:nh-os-nh harmonic 67.81 108.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-os-n harmonic 68.08 108.31   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-os-no harmonic 66.40 111.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-os-s6 harmonic 65.87 113.62   # SOURCE4 5 0.0928
-    angle_coeff @angle:o-os-o harmonic 62.76 114.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-os-py harmonic 105.11 105.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07   # SOURCE3 2 0.4318
-    angle_coeff @angle:sh-os-sh harmonic 61.15 118.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-os-s harmonic 56.98 118.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-os-ss harmonic 60.82 115.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-br harmonic 40.68 108.60   # SOURCE3 1
-    angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32   # SOURCE3 2 0.0146
-    angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-o harmonic 39.43 110.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46   # SOURCE3 4 7.8622
-    angle_coeff @angle:br-p2-s harmonic 40.59 110.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04   # SOURCE3 1
-    angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29   # SOURCE3 1
-    angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79   # SOURCE3 1
-    angle_coeff @angle:c1-p2-o harmonic 41.32 107.62   # SOURCE3 1
-    angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54   # SOURCE3 1
-    angle_coeff @angle:c1-p2-s harmonic 41.00 105.90   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90   # SOURCE3 4 0.1132
-    angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95   # SOURCE3 1
-    angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p2-f harmonic 41.60 103.47   # SOURCE3 2 0.0136
-    angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19   # SOURCE3 3 0.0216
-    angle_coeff @angle:c2-p2-i harmonic 33.85 101.94   # SOURCE3 2 0.0368
-    angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26   # SOURCE3 6 0.1522
-    angle_coeff @angle:c2-p2-n harmonic 40.89 103.28   # SOURCE3 4 3.3113
-    angle_coeff @angle:c2-p2-na harmonic 40.54 103.99   # SOURCE3 8 1.6834
-    angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17   # SOURCE3 8 0.8263
-    angle_coeff @angle:c2-p2-no harmonic 41.91 97.97   # SOURCE3 3 0.4175
-    angle_coeff @angle:c2-p2-o harmonic 41.51 115.16   # SOURCE3 1
-    angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89   # SOURCE3 3 0.8191
-    angle_coeff @angle:c2-p2-os harmonic 43.35 102.12   # SOURCE3 4 0.8783
-    angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27   # SOURCE3 4 1.1590
-    angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s harmonic 42.19 105.53   # SOURCE3 1
-    angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49   # SOURCE3 3 0.0057
-    angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81   # SOURCE3 4 0.5883
-    angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30   # SOURCE3 1
-    angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-o harmonic 40.10 106.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-os harmonic 40.68 101.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-s harmonic 40.04 105.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n harmonic 41.68 89.97   # SOURCE3 1
-    angle_coeff @angle:ca-p2-na harmonic 41.69 89.21   # SOURCE3 1
-    angle_coeff @angle:ca-p2-o harmonic 40.31 106.88   # SOURCE3 1
-    angle_coeff @angle:ca-p2-s harmonic 39.79 107.93   # SOURCE3 1
-    angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30   # SOURCE3 1
-    angle_coeff @angle:c-p2-c harmonic 38.29 90.10   # SOURCE3 1
-    angle_coeff @angle:ce-p2-o harmonic 40.63 107.44   # SOURCE3 1
-    angle_coeff @angle:ce-p2-s harmonic 40.55 105.54   # SOURCE3 1
-    angle_coeff @angle:cf-p2-o harmonic 40.63 107.44   # SOURCE3 1 same_as_ce-p2-o
-    angle_coeff @angle:cf-p2-s harmonic 40.55 105.54   # SOURCE3 1 same_as_ce-p2-s
-    angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70   # SOURCE3 1
-    angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-o harmonic 36.00 110.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-s harmonic 36.62 110.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-f harmonic 42.20 107.10   # SOURCE3 1
-    angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-o harmonic 43.81 110.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-s harmonic 41.15 114.71   # SOURCE3 2 5.2794
-    angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76   # SOURCE3 1
-    angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18   # SOURCE3 2 1.5708
-    angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54   # SOURCE3 19 4.7352
-    angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10   # SOURCE3 14 6.1290
-    angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10   # SOURCE3 14 same_as_hp-p2-ne
-    angle_coeff @angle:hp-p2-o harmonic 32.04 105.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88   # SOURCE3 27 12.9535
-    angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25   # SOURCE3 16 8.8916
-    angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25   # SOURCE3 16 same_as_hp-p2-pe
-    angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-s harmonic 30.26 102.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-i harmonic 35.75 104.16   # SOURCE3 1
-    angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-o harmonic 33.34 109.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-s harmonic 35.18 110.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22   # HF/6-31G* 1
-    angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-na harmonic 42.63 102.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87   # SOURCE3 2 0.8491
-    angle_coeff @angle:n2-p2-no harmonic 43.64 98.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-o harmonic 43.53 115.34   # SOURCE3 1
-    angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-os harmonic 45.35 102.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73   # SOURCE3 1
-    angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s harmonic 42.45 112.94   # SOURCE3 1
-    angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30   # SOURCE3 1
-    angle_coeff @angle:n3-p2-o harmonic 44.16 106.83   # SOURCE3 1
-    angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58   # SOURCE3 1
-    angle_coeff @angle:n3-p2-s harmonic 43.18 105.75   # SOURCE3 1
-    angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80   # SOURCE3 1
-    angle_coeff @angle:n4-p2-o harmonic 40.67 101.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p2-s harmonic 40.06 104.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p2-na harmonic 40.23 106.10   # SOURCE3 1
-    angle_coeff @angle:na-p2-o harmonic 42.71 107.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p2-s harmonic 41.81 108.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-p2-o harmonic 45.72 107.71   # SOURCE3 1
-    angle_coeff @angle:ne-p2-s harmonic 44.34 105.50   # SOURCE3 1
-    angle_coeff @angle:nf-p2-o harmonic 45.72 107.71   # SOURCE3 1 same_as_ne-p2-o
-    angle_coeff @angle:nf-p2-s harmonic 44.34 105.50   # SOURCE3 1 same_as_ne-p2-s
-    angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00   # SOURCE3 1
-    angle_coeff @angle:nh-p2-o harmonic 43.75 108.11   # SOURCE3 2 0.6773
-    angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73   # SOURCE3 3 3.1678
-    angle_coeff @angle:nh-p2-s harmonic 42.31 109.62   # SOURCE3 2 1.7725
-    angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p2-o harmonic 43.46 105.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p2-no harmonic 42.08 98.20   # SOURCE3 1
-    angle_coeff @angle:no-p2-o harmonic 43.42 104.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57   # SOURCE3 3 8.2121
-    angle_coeff @angle:no-p2-s harmonic 41.76 109.06   # SOURCE3 2 5.4074
-    angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p2-s harmonic 41.20 112.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10   # SOURCE3 1
-    angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82   # SOURCE3 2 2.6708
-    angle_coeff @angle:oh-p2-s harmonic 43.05 109.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-o harmonic 44.39 119.96   # SOURCE3 1
-    angle_coeff @angle:o-p2-oh harmonic 44.33 110.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-os harmonic 45.59 108.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23   # SOURCE3 1
-    angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37   # SOURCE3 1
-    angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49   # SOURCE3 1
-    angle_coeff @angle:o-p2-pe harmonic 46.73 145.96   # SOURCE3 1
-    angle_coeff @angle:o-p2-pf harmonic 46.73 145.96   # SOURCE3 1 same_as_o-p2-pe
-    angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59   # SOURCE3 1
-    angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04   # SOURCE3 1
-    angle_coeff @angle:o-p2-s harmonic 42.77 117.42   # SOURCE3 1
-    angle_coeff @angle:o-p2-sh harmonic 40.81 109.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-p2-os harmonic 47.01 98.30   # SOURCE3 1
-    angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-ss harmonic 40.89 109.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-p2-s harmonic 43.89 108.47   # SOURCE3 3 1.7065
-    angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s harmonic 54.52 111.28   # SOURCE3 1
-    angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94   # SOURCE3 3 8.5009
-    angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00   # SOURCE3 1
-    angle_coeff @angle:p3-p2-s harmonic 48.09 113.28   # SOURCE3 2 6.7035
-    angle_coeff @angle:p4-p2-s harmonic 49.75 103.89   # SOURCE3 1
-    angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40   # SOURCE3 1
-    angle_coeff @angle:p5-p2-s harmonic 50.38 101.21   # SOURCE3 1
-    angle_coeff @angle:pe-p2-s harmonic 54.45 106.35   # SOURCE3 1
-    angle_coeff @angle:pf-p2-s harmonic 54.45 106.35   # SOURCE3 1 same_as_pe-p2-s
-    angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30   # SOURCE3 1
-    angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20   # SOURCE3 1
-    angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50   # SOURCE3 1
-    angle_coeff @angle:s-p2-s harmonic 44.19 106.60   # SOURCE3 1
-    angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29   # SOURCE3 1
-    angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93   # SOURCE3 1
-    angle_coeff @angle:s-p2-sh harmonic 40.82 110.73   # SOURCE3 2 0.0232
-    angle_coeff @angle:s-p2-ss harmonic 40.27 114.14   # SOURCE3 4 5.9223
-    angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90   # SOURCE3 1
-    angle_coeff @angle:br-p3-br harmonic 41.27 103.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p3-hp harmonic 26.94 96.36   # SOURCE3 4 0.6701
-    angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p3-f harmonic 40.73 96.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77   # SOURCE3 3 0.0000
-    angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66   # SOURCE3 40 0.9854
-    angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p3-f harmonic 39.74 97.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66   # SOURCE3 9 0.4096
-    angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18   # SOURCE3 10 2.2338
-    angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94   # SOURCE3 6 0.4815
-    angle_coeff @angle:c3-p3-n harmonic 38.78 101.77   # SOURCE3 12 2.4449
-    angle_coeff @angle:c3-p3-na harmonic 39.16 100.17   # SOURCE3 4 0.0554
-    angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-no harmonic 38.96 96.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-o harmonic 39.33 111.67   # SOURCE3 28 5.3387
-    angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-os harmonic 40.25 99.53   # SOURCE3 3 1.7678
-    angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31   # SOURCE3 18 2.1836
-    angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90   # SOURCE3 10 2.7070
-    angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88   # SOURCE3 8 6.2235
-    angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18   # SOURCE3 12 6.4536
-    angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06   # SOURCE3 3 1.1490
-    angle_coeff @angle:c-p3-c harmonic 36.51 100.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-p3-hp harmonic 27.15 96.55   # SOURCE3 6 0.5223
-    angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p3-f harmonic 37.03 99.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30   # SOURCE3 3 0.6203
-    angle_coeff @angle:c-p3-os harmonic 43.95 81.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-f harmonic 43.08 97.40   # SOURCE2 8 1.6636
-    angle_coeff @angle:f-p3-hp harmonic 30.56 96.41   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-os harmonic 42.42 102.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52   # SOURCE3 44 2.4200
-    angle_coeff @angle:hp-p3-i harmonic 23.42 96.19   # SOURCE3 4 0.6454
-    angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98   # HF/6-31G* 1
-    angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28   # SOURCE3 10 1.8860
-    angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-n harmonic 29.47 95.15   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-na harmonic 29.25 97.27   # SOURCE3 12 0.9318
-    angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-no harmonic 28.83 93.06   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-o harmonic 32.01 101.02   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-os harmonic 30.39 97.35   # SOURCE3 6 2.8326
-    angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11   # SOURCE3 16 4.3022
-    angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52   # SOURCE3 4 0.0844
-    angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95   # SOURCE3 6 0.0489
-    angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61   # SOURCE3 2 0.0000
-    angle_coeff @angle:i-p3-i harmonic 36.63 105.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44   # HF/6-31G* 1
-    angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p3-o harmonic 43.04 107.10   # SOURCE3 4 0.0000
-    angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36   # SOURCE3 1
-    angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p3-na harmonic 39.91 106.22   # SOURCE3 1
-    angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p3-n harmonic 40.04 104.58   # SOURCE3 1
-    angle_coeff @angle:n-p3-o harmonic 42.80 104.99   # SOURCE3 4 0.0000
-    angle_coeff @angle:no-p3-no harmonic 39.64 98.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p3-o harmonic 43.78 122.18   # SOURCE3 2 7.8556
-    angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74   # SOURCE3 14 0.7525
-    angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62   # SOURCE3 4 0.0000
-    angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70   # SOURCE3 4 0.7259
-    angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66   # SOURCE3 6 3.4017
-    angle_coeff @angle:os-p3-os harmonic 42.11 106.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31   # SOURCE3 4 3.5864
-    angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09   # SOURCE3 1
-    angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-p3-s harmonic 34.08 131.32   # SOURCE3 1
-    angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p4-br harmonic 41.07 110.41   # SOURCE3 1
-    angle_coeff @angle:br-p4-o harmonic 37.80 124.80   # SOURCE3 1
-    angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21   # SOURCE3 1
-    angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p4-o harmonic 39.43 113.59   # SOURCE3 1
-    angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55   # SOURCE3 4 0.0192
-    angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17   # SOURCE3 1
-    angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-n harmonic 38.98 103.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-na harmonic 37.92 117.67   # SOURCE3 5 19.0404
-    angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-no harmonic 38.24 99.80   # SOURCE3 3 0.2151
-    angle_coeff @angle:c3-p4-o harmonic 38.77 116.44   # SOURCE3 25 2.6494
-    angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56   # SOURCE3 2 0.4558
-    angle_coeff @angle:c3-p4-os harmonic 41.17 98.01   # SOURCE3 2 0.0931
-    angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15   # SOURCE3 1
-    angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17   # SOURCE3 2 0.0815
-    angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19   # SOURCE3 1
-    angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77   # SOURCE3 1
-    angle_coeff @angle:ca-p4-o harmonic 40.03 111.64   # SOURCE3 1
-    angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p4-o harmonic 36.03 116.53   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21   # SOURCE3 4 6.4572
-    angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91   # HF/6-31G* 1
-    angle_coeff @angle:hp-p4-o harmonic 31.44 109.35   # SOURCE3 6 10.8284
-    angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96   # SOURCE3 4 0.0000
-    angle_coeff @angle:hp-p4-s harmonic 24.32 110.24   # SOURCE3 4 4.1081
-    angle_coeff @angle:i-p4-i harmonic 38.53 113.22   # SOURCE3 2 6.7916
-    angle_coeff @angle:i-p4-o harmonic 37.71 110.22   # SOURCE3 4 9.7726
-    angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61   # HF/6-31G* 1
-    angle_coeff @angle:n1-p4-o harmonic 42.53 114.59   # HF/6-31G* 1
-    angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54   # SOURCE3 1
-    angle_coeff @angle:n2-p4-o harmonic 40.81 120.28   # SOURCE3 1
-    angle_coeff @angle:n3-p4-o harmonic 42.50 113.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p4-o harmonic 39.56 107.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p4-o harmonic 45.17 110.60   # SOURCE3 5 1.3133
-    angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-p4-o harmonic 41.87 115.86   # SOURCE3 3 3.2712
-    angle_coeff @angle:n-p4-o harmonic 41.05 117.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p4-o harmonic 39.42 114.69   # SOURCE3 3 0.1070
-    angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p4-o harmonic 45.06 117.22   # SOURCE3 6 2.7792
-    angle_coeff @angle:o-p4-oh harmonic 42.88 117.39   # SOURCE3 4 1.0083
-    angle_coeff @angle:o-p4-os harmonic 43.10 116.67   # SOURCE3 4 0.6923
-    angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35   # SOURCE3 1
-    angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00   # SOURCE3 3 0.6663
-    angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43   # SOURCE3 1
-    angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76   # SOURCE3 1
-    angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19   # SOURCE3 1
-    angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89   # SOURCE3 1
-    angle_coeff @angle:o-p4-s harmonic 37.34 112.78   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-p4-sh harmonic 36.99 118.09   # SOURCE3 1
-    angle_coeff @angle:os-p4-os harmonic 44.74 100.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p4-ss harmonic 37.47 116.14   # SOURCE3 4 1.0636
-    angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71   # SOURCE3 1
-    angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38   # SOURCE3 1
-    angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78   # SOURCE3 1
-    angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24   # SOURCE3 1
-    angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36   # SOURCE3 1
-    angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-p4-s harmonic 36.54 106.30   # SOURCE3 2 25.0119
-    angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p5-br harmonic 41.96 103.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p5-o harmonic 39.04 114.65   # SOURCE3 3 1.0910
-    angle_coeff @angle:br-p5-oh harmonic 40.90 102.92   # SOURCE3 4 0.5468
-    angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p5-o harmonic 40.32 115.77   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56   # SOURCE3 1
-    angle_coeff @angle:c2-p5-o harmonic 39.62 109.24   # SOURCE4 7 2.2628
-    angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69   # SOURCE3 1
-    angle_coeff @angle:c2-p5-os harmonic 39.90 103.34   # SOURCE3 1
-    angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23   # SOURCE3 14 2.6389
-    angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62   # SOURCE4 7 1.1616
-    angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p5-o harmonic 39.91 112.50   # SOURCE3 23 4.4203
-    angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56   # SOURCE3 17 2.1803
-    angle_coeff @angle:c3-p5-os harmonic 41.20 100.77   # SOURCE4 51 2.0928
-    angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27   # SOURCE3 1
-    angle_coeff @angle:c3-p5-s harmonic 37.51 113.40   # SOURCE3 4 2.0067
-    angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53   # SOURCE3 1
-    angle_coeff @angle:ca-p5-o harmonic 39.95 113.98   # SOURCE3 1
-    angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77   # SOURCE3 1
-    angle_coeff @angle:ca-p5-os harmonic 40.86 103.75   # SOURCE3 1
-    angle_coeff @angle:c-p5-c harmonic 35.96 104.16   # SOURCE3 1
-    angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-p5-o harmonic 36.29 115.32   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-p5-o harmonic 39.74 107.19   # SOURCE4 16 0.5711
-    angle_coeff @angle:c-p5-oh harmonic 39.73 102.12   # SOURCE3 1
-    angle_coeff @angle:f-p5-f harmonic 42.49 99.96   # SOURCE2 4 0.9197
-    angle_coeff @angle:f-p5-o harmonic 43.22 112.03   # SOURCE4 7 0.5178
-    angle_coeff @angle:f-p5-oh harmonic 43.33 101.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-p5-os harmonic 43.51 102.70   # SOURCE4 5 0.1524
-    angle_coeff @angle:f-p5-s harmonic 38.09 117.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09   # SOURCE3 4 1.3036
-    angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32   # HF/6-31G* 1
-    angle_coeff @angle:hp-p5-o harmonic 30.21 116.58   # SOURCE3 7 1.3282
-    angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45   # SOURCE3 5 0.9084
-    angle_coeff @angle:hp-p5-s harmonic 25.97 119.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-p5-i harmonic 35.88 107.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p5-o harmonic 32.99 115.93   # SOURCE3 3 0.0415
-    angle_coeff @angle:i-p5-oh harmonic 35.44 102.26   # SOURCE3 4 1.9577
-    angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55   # HF/6-31G* 1
-    angle_coeff @angle:n1-p5-o harmonic 44.71 113.78   # HF/6-31G* 1
-    angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34   # SOURCE3 1
-    angle_coeff @angle:n2-p5-o harmonic 44.30 113.53   # SOURCE3 1
-    angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40   # SOURCE3 1
-    angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37   # SOURCE4 47 2.1009
-    angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02   # SOURCE4 5 1.8740
-    angle_coeff @angle:n3-p5-o harmonic 43.02 114.64   # SOURCE4 76 2.2728
-    angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18   # SOURCE3 6 0.4373
-    angle_coeff @angle:n3-p5-os harmonic 44.20 101.94   # SOURCE4 34 2.3553
-    angle_coeff @angle:n3-p5-s harmonic 39.05 117.12   # SOURCE4 7 0.7109
-    angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p5-o harmonic 41.10 109.78   # SOURCE3 5 2.7519
-    angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48   # SOURCE3 6 0.4104
-    angle_coeff @angle:n4-p5-os harmonic 43.31 94.55   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-p5-na harmonic 40.56 108.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p5-o harmonic 42.38 113.43   # SOURCE3 11 0.8968
-    angle_coeff @angle:na-p5-oh harmonic 43.14 102.07   # SOURCE3 16 1.4144
-    angle_coeff @angle:na-p5-os harmonic 43.20 103.06   # SOURCE3 4 0.7463
-    angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-p5-o harmonic 42.11 118.91   # SOURCE3 3 1.3237
-    angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81   # SOURCE3 2 0.0000
-    angle_coeff @angle:nh-p5-os harmonic 44.39 100.51   # SOURCE3 2 0.0000
-    angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11   # SOURCE4 11 1.4088
-    angle_coeff @angle:n-p5-n harmonic 41.80 103.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p5-o harmonic 43.40 108.73   # SOURCE4 5 0.2571
-    angle_coeff @angle:n-p5-oh harmonic 43.17 102.44   # SOURCE3 4 0.0999
-    angle_coeff @angle:no-p5-no harmonic 40.40 95.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p5-o harmonic 40.49 112.75   # SOURCE3 4 3.3684
-    angle_coeff @angle:no-p5-oh harmonic 41.56 101.35   # SOURCE3 2 0.0000
-    angle_coeff @angle:no-p5-os harmonic 41.69 101.70   # SOURCE3 4 0.0565
-    angle_coeff @angle:n-p5-os harmonic 43.85 100.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45   # SOURCE3 39 2.4223
-    angle_coeff @angle:oh-p5-os harmonic 44.91 102.37   # SOURCE3 8 1.5063
-    angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83   # SOURCE3 13 0.4303
-    angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s harmonic 42.20 102.88   # SOURCE3 3 1.6044
-    angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33   # SOURCE3 6 2.0112
-    angle_coeff @angle:o-p5-o harmonic 46.01 115.80   # SOURCE3 17 5.7902
-    angle_coeff @angle:o-p5-oh harmonic 43.79 115.26   # SOURCE4 740 1.3004
-    angle_coeff @angle:o-p5-os harmonic 44.01 116.09   # SOURCE3 35 3.2062
-    angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60   # SOURCE3 1
-    angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48   # SOURCE3 9 2.1084
-    angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66   # SOURCE3 1
-    angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44   # SOURCE3 1
-    angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23   # SOURCE3 1
-    angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75   # SOURCE3 1
-    angle_coeff @angle:o-p5-s harmonic 40.46 116.94   # SOURCE3 3 2.9506
-    angle_coeff @angle:o-p5-sh harmonic 38.14 114.56   # SOURCE3 3 1.7645
-    angle_coeff @angle:os-p5-os harmonic 45.37 101.77   # SOURCE4 243 2.0816
-    angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48   # SOURCE3 1
-    angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52   # SOURCE3 1
-    angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89   # SOURCE3 1
-    angle_coeff @angle:o-p5-ss harmonic 37.95 112.46   # SOURCE3 6 2.7392
-    angle_coeff @angle:os-p5-s harmonic 39.69 117.28   # SOURCE4 74 0.7542
-    angle_coeff @angle:os-p5-sh harmonic 39.51 104.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-p5-ss harmonic 39.36 102.65   # SOURCE4 25 1.8093
-    angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14   # SOURCE3 1
-    angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23   # SOURCE3 3 5.1024
-    angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62   # SOURCE3 1
-    angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72   # SOURCE3 1
-    angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18   # SOURCE3 1
-    angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13   # SOURCE3 1
-    angle_coeff @angle:s-p5-s harmonic 39.37 114.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-pc-n harmonic 42.75 90.80   # SOURCE3 3 2.3423
-    angle_coeff @angle:cd-pc-na harmonic 43.00 90.18   # SOURCE3 81 2.7619
-    angle_coeff @angle:cc-pd-n harmonic 42.75 90.80   # SOURCE3 3 same_as_cd-pc-n
-    angle_coeff @angle:cc-pd-na harmonic 43.00 90.18   # SOURCE3 81 same_as_cd-pc-na
-    angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44   # SOURCE3 3 0.7177
-    angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01   # SOURCE3 4 1.4470
-    angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03   # SOURCE3 3 3.8740
-    angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14   # SOURCE3 1
-    angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70   # SOURCE3 12 5.3383
-    angle_coeff @angle:c2-pe-o harmonic 41.06 115.16   # SOURCE3 2 0.0149
-    angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82   # SOURCE3 1
-    angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99   # SOURCE3 9 8.2860
-    angle_coeff @angle:c2-pe-px harmonic 51.11 97.37   # SOURCE3 4 0.6655
-    angle_coeff @angle:c2-pe-py harmonic 50.92 96.71   # SOURCE3 4 1.2755
-    angle_coeff @angle:c2-pe-s harmonic 41.06 111.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11   # SOURCE3 4 0.2676
-    angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56   # SOURCE3 2 0.0462
-    angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-pe-o harmonic 40.40 106.88   # SOURCE3 2 0.0018
-    angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-pe-s harmonic 40.07 107.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30   # SOURCE3 3 0.0335
-    angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-o harmonic 40.47 107.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-s harmonic 40.65 105.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-o harmonic 43.57 107.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68   # SOURCE3 2 5.1435
-    angle_coeff @angle:cg-pe-s harmonic 42.30 108.60   # SOURCE3 4 2.6981
-    angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14   # SOURCE3 1
-    angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80   # SOURCE3 6 4.5981
-    angle_coeff @angle:n2-pe-o harmonic 44.34 115.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60   # SOURCE3 1
-    angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-px harmonic 50.28 110.30   # SOURCE3 3 6.0548
-    angle_coeff @angle:n2-pe-py harmonic 54.11 93.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-s harmonic 42.94 114.84   # SOURCE3 3 3.6512
-    angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-pe-o harmonic 42.65 110.24   # SOURCE3 3 3.8478
-    angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48   # SOURCE3 2 7.1207
-    angle_coeff @angle:ne-pe-s harmonic 42.21 109.19   # SOURCE3 5 3.6708
-    angle_coeff @angle:o-pe-o harmonic 44.01 119.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-pe harmonic 42.47 145.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-px harmonic 52.10 104.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-py harmonic 51.64 104.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-s harmonic 42.89 117.42   # SOURCE3 2 0.0426
-    angle_coeff @angle:o-pe-sx harmonic 38.02 106.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-sy harmonic 37.56 105.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-px harmonic 64.12 108.28   # SOURCE3 2 6.2959
-    angle_coeff @angle:p2-pe-py harmonic 62.99 110.87   # SOURCE3 3 8.1645
-    angle_coeff @angle:p2-pe-s harmonic 53.42 111.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:pe-pe-s harmonic 50.40 107.91   # SOURCE3 2 1.5577
-    angle_coeff @angle:px-pe-s harmonic 51.97 107.62   # SOURCE3 2 3.7266
-    angle_coeff @angle:py-pe-s harmonic 51.36 108.73   # SOURCE3 3 5.3201
-    angle_coeff @angle:s-pe-s harmonic 34.43 178.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-pe-sx harmonic 38.72 108.32   # SOURCE3 2 3.0318
-    angle_coeff @angle:s-pe-sy harmonic 38.35 106.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44   # SOURCE3 3 same_as_c2-pe-ca
-    angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01   # SOURCE3 4 same_as_c2-pe-ce
-    angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03   # SOURCE3 3 same_as_c2-pe-cg
-    angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14   # SOURCE3 1 same_as_c2-pe-n2
-    angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70   # SOURCE3 12 same_as_c2-pe-ne
-    angle_coeff @angle:c2-pf-o harmonic 41.06 115.16   # SOURCE3 2 same_as_c2-pe-o
-    angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82   # SOURCE3 1 same_as_c2-pe-p2
-    angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99   # SOURCE3 9 same_as_c2-pe-pe
-    angle_coeff @angle:c2-pf-px harmonic 51.11 97.37   # SOURCE3 4 same_as_c2-pe-px
-    angle_coeff @angle:c2-pf-py harmonic 50.92 96.71   # SOURCE3 4 same_as_c2-pe-py
-    angle_coeff @angle:c2-pf-s harmonic 41.06 111.16   # SOURCE3 2 same_as_c2-pe-s
-    angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11   # SOURCE3 4 same_as_c2-pe-sx
-    angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56   # SOURCE3 2 same_as_c2-pe-sy
-    angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03   # SOURCE3 1 same_as_ca-pe-n2
-    angle_coeff @angle:ca-pf-o harmonic 40.40 106.88   # SOURCE3 2 same_as_ca-pe-o
-    angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79   # SOURCE3 1 same_as_ca-pe-p2
-    angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-pf-s harmonic 40.07 107.93   # SOURCE3 1 same_as_ca-pe-s
-    angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30   # SOURCE3 3 same_as_c-pe-c2
-    angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55   # SOURCE3 1 same_as_ce-pe-n2
-    angle_coeff @angle:cf-pf-o harmonic 40.47 107.44   # SOURCE3 1 same_as_ce-pe-o
-    angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56   # SOURCE3 1 same_as_ce-pe-p2
-    angle_coeff @angle:cf-pf-s harmonic 40.65 105.54   # SOURCE3 1 same_as_ce-pe-s
-    angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79   # SOURCE3 1 same_as_cg-pe-n2
-    angle_coeff @angle:ch-pf-o harmonic 43.57 107.62   # SOURCE3 1 same_as_cg-pe-o
-    angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68   # SOURCE3 2 same_as_cg-pe-p2
-    angle_coeff @angle:ch-pf-s harmonic 42.30 108.60   # SOURCE3 4 same_as_cg-pe-s
-    angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14   # SOURCE3 1 same_as_n2-pe-n2
-    angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80   # SOURCE3 6 same_as_n2-pe-ne
-    angle_coeff @angle:n2-pf-o harmonic 44.34 115.39   # SOURCE3 1 same_as_n2-pe-o
-    angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60   # SOURCE3 1 same_as_n2-pe-p2
-    angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40   # SOURCE3 1 same_as_n2-pe-pe
-    angle_coeff @angle:n2-pf-px harmonic 50.28 110.30   # SOURCE3 3 same_as_n2-pe-px
-    angle_coeff @angle:n2-pf-py harmonic 54.11 93.68   # SOURCE3 1 same_as_n2-pe-py
-    angle_coeff @angle:n2-pf-s harmonic 42.94 114.84   # SOURCE3 3 same_as_n2-pe-s
-    angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83   # SOURCE3 1 same_as_n2-pe-sx
-    angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14   # SOURCE3 1 same_as_n2-pe-sy
-    angle_coeff @angle:nf-pf-o harmonic 42.65 110.24   # SOURCE3 3 same_as_ne-pe-o
-    angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48   # SOURCE3 2 same_as_ne-pe-p2
-    angle_coeff @angle:nf-pf-s harmonic 42.21 109.19   # SOURCE3 5 same_as_ne-pe-s
-    angle_coeff @angle:o-pf-o harmonic 44.01 119.96   # SOURCE3 1 same_as_o-pe-o
-    angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23   # SOURCE3 1 same_as_o-pe-p2
-    angle_coeff @angle:o-pf-pf harmonic 42.47 145.96   # SOURCE3 1 same_as_o-pe-pe
-    angle_coeff @angle:o-pf-px harmonic 52.10 104.37   # SOURCE3 1 same_as_o-pe-px
-    angle_coeff @angle:o-pf-py harmonic 51.64 104.49   # SOURCE3 1 same_as_o-pe-py
-    angle_coeff @angle:o-pf-s harmonic 42.89 117.42   # SOURCE3 2 same_as_o-pe-s
-    angle_coeff @angle:o-pf-sx harmonic 38.02 106.59   # SOURCE3 1 same_as_o-pe-sx
-    angle_coeff @angle:o-pf-sy harmonic 37.56 105.04   # SOURCE3 1 same_as_o-pe-sy
-    angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24   # SOURCE3 1 same_as_p2-pe-pe
-    angle_coeff @angle:p2-pf-px harmonic 64.12 108.28   # SOURCE3 2 same_as_p2-pe-px
-    angle_coeff @angle:p2-pf-py harmonic 62.99 110.87   # SOURCE3 3 same_as_p2-pe-py
-    angle_coeff @angle:p2-pf-s harmonic 53.42 111.28   # SOURCE3 1 same_as_p2-pe-s
-    angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73   # SOURCE3 1 same_as_p2-pe-sx
-    angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95   # SOURCE3 1 same_as_p2-pe-sy
-    angle_coeff @angle:pf-pf-s harmonic 50.40 107.91   # SOURCE3 2 same_as_pe-pe-s
-    angle_coeff @angle:px-pf-s harmonic 51.97 107.62   # SOURCE3 2 same_as_px-pe-s
-    angle_coeff @angle:py-pf-s harmonic 51.36 108.73   # SOURCE3 3 same_as_py-pe-s
-    angle_coeff @angle:s-pf-s harmonic 34.43 178.44   # SOURCE3 1 same_as_s-pe-s
-    angle_coeff @angle:s-pf-sx harmonic 38.72 108.32   # SOURCE3 2 same_as_s-pe-sx
-    angle_coeff @angle:s-pf-sy harmonic 38.35 106.93   # SOURCE3 1 same_as_s-pe-sy
-    angle_coeff @angle:c3-px-ca harmonic 36.97 104.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-px-ce harmonic 37.00 104.86   # SOURCE3 4 0.6354
-    angle_coeff @angle:c3-px-cf harmonic 37.00 104.86   # SOURCE3 4 same_as_c3-px-ce
-    angle_coeff @angle:c3-px-ne harmonic 39.55 102.46   # SOURCE3 7 1.8685
-    angle_coeff @angle:c3-px-nf harmonic 39.55 102.46   # SOURCE3 7 same_as_c3-px-ne
-    angle_coeff @angle:c3-px-o harmonic 39.39 113.68   # SOURCE3 28 4.8990
-    angle_coeff @angle:c3-px-pe harmonic 47.82 105.73   # SOURCE3 10 4.4059
-    angle_coeff @angle:c3-px-pf harmonic 47.82 105.73   # SOURCE3 10 same_as_c3-px-pe
-    angle_coeff @angle:c3-px-py harmonic 45.50 103.11   # SOURCE3 3 0.8680
-    angle_coeff @angle:c3-px-sx harmonic 36.06 99.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-px-sy harmonic 35.30 103.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-px-ca harmonic 37.08 104.15   # SOURCE3 2 3.6168
-    angle_coeff @angle:ca-px-o harmonic 40.49 107.50   # SOURCE3 5 5.7355
-    angle_coeff @angle:c-px-c3 harmonic 36.70 101.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-px-ce harmonic 37.15 104.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-px-o harmonic 39.42 113.79   # SOURCE3 6 0.3877
-    angle_coeff @angle:cf-px-cf harmonic 37.15 104.21   # SOURCE3 1 same_as_ce-px-ce
-    angle_coeff @angle:cf-px-o harmonic 39.42 113.79   # SOURCE3 6 same_as_ce-px-o
-    angle_coeff @angle:c-px-o harmonic 37.98 114.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-px-ne harmonic 41.92 103.22   # SOURCE3 2 0.6807
-    angle_coeff @angle:ne-px-o harmonic 42.27 114.13   # SOURCE3 11 8.9737
-    angle_coeff @angle:nf-px-nf harmonic 41.92 103.22   # SOURCE3 2 same_as_ne-px-ne
-    angle_coeff @angle:nf-px-o harmonic 42.27 114.13   # SOURCE3 11 same_as_ne-px-o
-    angle_coeff @angle:o-px-pe harmonic 49.41 116.50   # SOURCE3 12 8.2925
-    angle_coeff @angle:o-px-pf harmonic 49.41 116.50   # SOURCE3 12 same_as_o-px-pe
-    angle_coeff @angle:o-px-py harmonic 45.90 114.20   # SOURCE3 5 1.7165
-    angle_coeff @angle:o-px-sx harmonic 35.81 112.81   # SOURCE3 3 0.8799
-    angle_coeff @angle:o-px-sy harmonic 35.59 113.54   # SOURCE3 3 0.5010
-    angle_coeff @angle:pe-px-pe harmonic 61.38 110.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-px-pf harmonic 61.38 110.71   # SOURCE3 1 same_as_pe-px-pe
-    angle_coeff @angle:py-px-py harmonic 56.72 107.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-px-sx harmonic 36.76 96.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-px-sy harmonic 35.53 102.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-py-na harmonic 38.76 106.89   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-o harmonic 38.95 117.87   # SOURCE3 13 2.3554
-    angle_coeff @angle:c3-py-oh harmonic 41.22 100.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-os harmonic 40.15 105.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-py-px harmonic 44.89 106.27   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-py harmonic 43.54 113.97   # SOURCE3 10 1.6346
-    angle_coeff @angle:c3-py-sx harmonic 34.74 106.36   # SOURCE3 4 0.0000
-    angle_coeff @angle:ca-py-ca harmonic 36.99 107.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-py-o harmonic 39.82 113.98   # SOURCE3 3 0.5309
-    angle_coeff @angle:ca-py-oh harmonic 40.90 102.68   # SOURCE4 5 1.2945
-    angle_coeff @angle:ca-py-os harmonic 40.66 103.75   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-py-c3 harmonic 35.71 110.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-py-c harmonic 36.23 104.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-py-ce harmonic 37.29 106.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-py-o harmonic 40.24 112.16   # SOURCE3 5 3.2594
-    angle_coeff @angle:ce-py-oh harmonic 40.58 104.77   # SOURCE3 6 2.1852
-    angle_coeff @angle:ce-py-os harmonic 40.82 103.34   # SOURCE3 2 0.0000
-    angle_coeff @angle:cf-py-cf harmonic 37.29 106.54   # SOURCE3 1 same_as_ce-py-ce
-    angle_coeff @angle:cf-py-o harmonic 40.24 112.16   # SOURCE3 5 same_as_ce-py-o
-    angle_coeff @angle:cf-py-oh harmonic 40.58 104.77   # SOURCE3 6 same_as_ce-py-oh
-    angle_coeff @angle:cf-py-os harmonic 40.82 103.34   # SOURCE3 2 same_as_ce-py-os
-    angle_coeff @angle:c-py-o harmonic 38.52 115.25   # SOURCE3 6 2.6519
-    angle_coeff @angle:c-py-oh harmonic 40.03 102.14   # SOURCE3 6 1.0654
-    angle_coeff @angle:c-py-os harmonic 41.32 95.74   # SOURCE3 3 9.0999
-    angle_coeff @angle:n3-py-ne harmonic 41.93 108.44   # SOURCE4 12 0.9498
-    angle_coeff @angle:n4-py-o harmonic 38.83 115.58   # SOURCE3 4 0.0000
-    angle_coeff @angle:n4-py-py harmonic 63.24 55.10   # SOURCE3 4 0.0000
-    angle_coeff @angle:na-py-o harmonic 40.78 122.40   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-py-py harmonic 67.66 50.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:ne-py-ne harmonic 43.51 106.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-py-o harmonic 44.00 113.21   # SOURCE3 15 3.8894
-    angle_coeff @angle:ne-py-oh harmonic 44.13 104.70   # SOURCE3 26 2.7513
-    angle_coeff @angle:ne-py-os harmonic 44.80 101.33   # SOURCE3 2 0.0000
-    angle_coeff @angle:nf-py-nf harmonic 43.51 106.29   # SOURCE3 1 same_as_ne-py-ne
-    angle_coeff @angle:nf-py-o harmonic 44.00 113.21   # SOURCE3 15 same_as_ne-py-o
-    angle_coeff @angle:nf-py-oh harmonic 44.13 104.70   # SOURCE3 26 same_as_ne-py-oh
-    angle_coeff @angle:nf-py-os harmonic 44.80 101.33   # SOURCE3 2 same_as_ne-py-os
-    angle_coeff @angle:oh-py-oh harmonic 45.06 101.78   # SOURCE3 35 2.2937
-    angle_coeff @angle:oh-py-pe harmonic 50.99 104.84   # SOURCE3 22 2.0337
-    angle_coeff @angle:oh-py-pf harmonic 50.99 104.84   # SOURCE3 22 same_as_oh-py-pe
-    angle_coeff @angle:oh-py-px harmonic 47.75 104.30   # SOURCE3 8 1.2772
-    angle_coeff @angle:oh-py-py harmonic 48.91 100.45   # SOURCE3 6 0.0000
-    angle_coeff @angle:oh-py-sx harmonic 37.44 100.94   # SOURCE3 4 0.0000
-    angle_coeff @angle:oh-py-sy harmonic 38.51 101.47   # SOURCE3 6 0.2490
-    angle_coeff @angle:o-py-oh harmonic 43.74 116.14   # SOURCE3 79 2.1455
-    angle_coeff @angle:o-py-os harmonic 43.55 116.79   # SOURCE3 17 1.3534
-    angle_coeff @angle:o-py-pe harmonic 49.46 114.56   # SOURCE3 12 3.6114
-    angle_coeff @angle:o-py-pf harmonic 49.46 114.56   # SOURCE3 12 same_as_o-py-pe
-    angle_coeff @angle:o-py-px harmonic 46.50 111.37   # SOURCE3 5 0.3803
-    angle_coeff @angle:o-py-py harmonic 44.97 120.43   # SOURCE3 16 6.0629
-    angle_coeff @angle:os-py-os harmonic 45.06 101.25   # SOURCE3 8 2.0860
-    angle_coeff @angle:os-py-py harmonic 47.94 104.48   # SOURCE3 4 0.0000
-    angle_coeff @angle:os-py-sx harmonic 36.90 103.86   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-py-sy harmonic 38.37 102.12   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-py-sx harmonic 34.68 118.56   # SOURCE3 7 6.2976
-    angle_coeff @angle:o-py-sy harmonic 36.96 111.71   # SOURCE3 5 1.1937
-    angle_coeff @angle:pe-py-pe harmonic 61.78 107.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-py-pf harmonic 61.78 107.14   # SOURCE3 1 same_as_pe-py-pe
-    angle_coeff @angle:py-py-py harmonic 55.80 112.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-py-sx harmonic 58.65 61.54   # SOURCE3 4 0.0000
-    angle_coeff @angle:sy-py-sy harmonic 36.13 105.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s2-o harmonic 65.76 117.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-s2-o harmonic 66.18 114.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-s2-o harmonic 73.05 108.46   # HF/6-31G* 1
-    angle_coeff @angle:n2-s2-o harmonic 67.93 121.20   # SOURCE2 2 0.8000
-    angle_coeff @angle:o-s2-o harmonic 67.99 116.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-s2-s harmonic 63.79 118.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:s-s2-s harmonic 63.50 115.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s4-br harmonic 64.61 98.02   # SOURCE3 1
-    angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s4-o harmonic 59.20 112.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s4-o harmonic 65.98 110.36   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29   # SOURCE3 1
-    angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95   # SOURCE3 1
-    angle_coeff @angle:c2-s4-o harmonic 66.61 107.09   # SOURCE3 1
-    angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82   # SOURCE3 11 1.5580
-    angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00   # SOURCE3 1
-    angle_coeff @angle:c3-s4-f harmonic 66.32 91.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-i harmonic 52.86 90.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59   # SOURCE3 1
-    angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49   # SOURCE3 4 1.5570
-    angle_coeff @angle:c3-s4-n harmonic 64.28 96.07   # SOURCE3 4 1.0354
-    angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-na harmonic 65.11 93.07   # SOURCE3 10 1.8813
-    angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-no harmonic 62.53 89.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-o harmonic 65.63 106.21   # SOURCE3 60 2.0426
-    angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25   # SOURCE4 8 0.3023
-    angle_coeff @angle:c3-s4-os harmonic 68.23 90.06   # SOURCE3 4 0.4484
-    angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54   # SOURCE3 4 1.3634
-    angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s harmonic 61.31 98.72   # SOURCE3 2 0.0185
-    angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48   # SOURCE3 1
-    angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31   # SOURCE3 3 1.4101
-    angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21   # SOURCE3 1
-    angle_coeff @angle:ca-s4-o harmonic 66.01 106.63   # SOURCE3 1
-    angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07   # SOURCE3 1
-    angle_coeff @angle:c-s4-c harmonic 63.34 86.83   # SOURCE3 1
-    angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-s4-o harmonic 58.13 108.34   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-s4-o harmonic 63.97 106.17   # SOURCE3 1
-    angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-s4-o harmonic 64.10 110.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-s4-f harmonic 69.99 92.71   # SOURCE2 3 0.1490
-    angle_coeff @angle:f-s4-o harmonic 70.11 106.81   # SOURCE2 2 0.0100
-    angle_coeff @angle:f-s4-s harmonic 59.78 107.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00   # SOURCE3 2 0.0202
-    angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51   # HF/6-31G* 1
-    angle_coeff @angle:hs-s4-o harmonic 49.80 110.27   # SOURCE3 5 0.1908
-    angle_coeff @angle:i-s4-i harmonic 54.45 97.29   # SOURCE3 1
-    angle_coeff @angle:i-s4-o harmonic 47.32 113.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02   # HF/6-31G* 1
-    angle_coeff @angle:n1-s4-o harmonic 70.24 110.09   # HF/6-31G* 1
-    angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17   # SOURCE3 1
-    angle_coeff @angle:n2-s4-o harmonic 72.12 107.57   # SOURCE3 1
-    angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-s4-o harmonic 67.59 109.07   # SOURCE3 6 2.3605
-    angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-s4-o harmonic 63.17 104.91   # SOURCE3 3 0.4370
-    angle_coeff @angle:na-s4-na harmonic 63.63 103.10   # SOURCE3 1
-    angle_coeff @angle:na-s4-o harmonic 66.52 109.75   # SOURCE3 10 2.6919
-    angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-s4-o harmonic 68.40 107.54   # SOURCE3 3 0.0401
-    angle_coeff @angle:n-s4-n harmonic 68.03 91.30   # SOURCE3 1
-    angle_coeff @angle:n-s4-o harmonic 68.09 105.70   # SOURCE3 4 1.6857
-    angle_coeff @angle:no-s4-no harmonic 63.55 83.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-s4-o harmonic 62.93 103.58   # SOURCE3 3 1.5109
-    angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34   # SOURCE3 1
-    angle_coeff @angle:o-s4-o harmonic 74.43 110.61   # SOURCE3 5 3.6413
-    angle_coeff @angle:o-s4-oh harmonic 69.42 110.13   # SOURCE4 10 0.5760
-    angle_coeff @angle:o-s4-os harmonic 69.67 109.02   # SOURCE3 8 1.5005
-    angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77   # SOURCE3 1
-    angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51   # SOURCE3 8 4.0943
-    angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36   # SOURCE3 1
-    angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95   # SOURCE3 1
-    angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55   # SOURCE3 1
-    angle_coeff @angle:o-s4-s harmonic 61.69 112.22   # SOURCE3 4 2.8682
-    angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84   # SOURCE3 1
-    angle_coeff @angle:o-s4-sh harmonic 60.56 107.51   # SOURCE3 3 0.7511
-    angle_coeff @angle:os-s4-os harmonic 71.26 93.68   # SOURCE3 2 2.4166
-    angle_coeff @angle:o-s4-ss harmonic 60.06 109.49   # SOURCE3 5 1.8509
-    angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62   # SOURCE3 1
-    angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71   # SOURCE3 2 1.2239
-    angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52   # SOURCE3 1
-    angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64   # SOURCE3 1
-    angle_coeff @angle:s-s4-s harmonic 59.87 108.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-br harmonic 67.11 101.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-f harmonic 63.06 100.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:br-s6-o harmonic 63.90 107.58   # SOURCE3 6 0.3000
-    angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s6-o harmonic 68.10 108.23   # SOURCE3 4 0.0000
-    angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75   # SOURCE3 1
-    angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05   # SOURCE3 1
-    angle_coeff @angle:c2-s6-o harmonic 67.53 106.58   # SOURCE3 1
-    angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83   # SOURCE3 7 1.2531
-    angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17   # SOURCE3 1
-    angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57   # SOURCE4 8 0.4183
-    angle_coeff @angle:c3-s6-f harmonic 65.73 97.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-i harmonic 50.82 97.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95   # SOURCE4 11 0.7920
-    angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38   # SOURCE4 60 0.9507
-    angle_coeff @angle:c3-s6-n harmonic 63.84 102.97   # SOURCE3 4 0.8785
-    angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40   # SOURCE3 3 0.4695
-    angle_coeff @angle:c3-s6-na harmonic 63.68 102.81   # SOURCE3 10 3.1256
-    angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31   # SOURCE4 34 1.5848
-    angle_coeff @angle:c3-s6-no harmonic 60.08 99.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-o harmonic 66.59 108.32   # SOURCE3 112 1.8014
-    angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60   # SOURCE4 42 0.8366
-    angle_coeff @angle:c3-s6-os harmonic 68.68 96.32   # SOURCE4 30 0.4539
-    angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40   # SOURCE3 3 0.8516
-    angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s harmonic 60.70 104.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95   # SOURCE3 1
-    angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47   # SOURCE3 3 1.7451
-    angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08   # SOURCE3 1
-    angle_coeff @angle:ca-s6-o harmonic 68.37 104.07   # SOURCE4 59 0.5636
-    angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24   # SOURCE3 1
-    angle_coeff @angle:c-s6-c harmonic 59.07 99.82   # SOURCE3 1
-    angle_coeff @angle:cc-s6-o harmonic 65.29 103.63   # SOURCE4 9 0.5934
-    angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-s6-f harmonic 57.88 99.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-s6-o harmonic 58.51 107.66   # SOURCE3 4 0.0000
-    angle_coeff @angle:c-s6-o harmonic 63.97 107.97   # SOURCE3 1
-    angle_coeff @angle:c-s6-os harmonic 64.36 102.12   # SOURCE3 1
-    angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cy-s6-o harmonic 63.83 110.22   # SOURCE4 20 1.1009
-    angle_coeff @angle:f-s6-f harmonic 70.81 94.70   # SOURCE2 3 0.9899
-    angle_coeff @angle:f-s6-o harmonic 72.38 106.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02   # SOURCE3 2 0.0595
-    angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27   # HF/6-31G* 1
-    angle_coeff @angle:hs-s6-o harmonic 51.91 107.60   # SOURCE3 10 0.0343
-    angle_coeff @angle:i-s6-i harmonic 53.90 99.25   # SOURCE3 1
-    angle_coeff @angle:i-s6-o harmonic 47.73 109.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52   # HF/6-31G* 1
-    angle_coeff @angle:n1-s6-o harmonic 78.79 107.52   # HF/6-31G* 1
-    angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61   # SOURCE3 1
-    angle_coeff @angle:n2-s6-o harmonic 72.08 116.41   # SOURCE3 3 5.0830
-    angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:n2-s6-os harmonic 73.30 103.25   # SOURCE3 1
-    angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57   # SOURCE4 7 0.2690
-    angle_coeff @angle:n3-s6-o harmonic 72.90 106.80   # SOURCE3 14 1.7908
-    angle_coeff @angle:n3-s6-os harmonic 72.84 99.26   # SOURCE4 8 0.5141
-    angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-s6-o harmonic 65.83 102.92   # SOURCE3 10 1.5434
-    angle_coeff @angle:na-s6-na harmonic 67.74 98.04   # SOURCE3 1
-    angle_coeff @angle:na-s6-o harmonic 70.46 105.67   # SOURCE3 20 0.8019
-    angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-s6-o harmonic 70.23 109.12   # SOURCE3 6 0.9556
-    angle_coeff @angle:n-s6-n harmonic 66.18 104.16   # SOURCE3 1
-    angle_coeff @angle:n-s6-o harmonic 70.74 105.91   # SOURCE3 8 0.2953
-    angle_coeff @angle:no-s6-no harmonic 61.24 91.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-s6-o harmonic 62.67 107.43   # SOURCE3 6 1.5494
-    angle_coeff @angle:n-s6-os harmonic 70.81 99.23   # SOURCE4 5 0.9794
-    angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34   # SOURCE3 6 0.0076
-    angle_coeff @angle:oh-s6-os harmonic 75.33 96.62   # SOURCE4 26 0.6688
-    angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-s6-o harmonic 74.58 119.73   # SOURCE4 324 2.0530
-    angle_coeff @angle:o-s6-oh harmonic 74.13 108.21   # SOURCE3 18 0.7437
-    angle_coeff @angle:o-s6-os harmonic 74.58 107.84   # SOURCE3 12 0.7025
-    angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61   # SOURCE3 1
-    angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07   # SOURCE3 22 1.0550
-    angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67   # SOURCE3 1
-    angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64   # SOURCE3 1
-    angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85   # SOURCE3 1
-    angle_coeff @angle:o-s6-s harmonic 63.52 110.29   # SOURCE3 6 2.2405
-    angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07   # SOURCE3 1
-    angle_coeff @angle:o-s6-sh harmonic 62.53 106.81   # SOURCE3 6 0.6292
-    angle_coeff @angle:os-s6-os harmonic 74.80 98.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-s6-ss harmonic 62.06 107.43   # SOURCE3 10 1.1423
-    angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17   # SOURCE3 4 5.3678
-    angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29   # SOURCE3 1
-    angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64   # SOURCE3 1
-    angle_coeff @angle:s-s6-s harmonic 60.63 109.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-sh-hs harmonic 43.54 95.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99   # calculated_based_on_C#C-SH 0
-    angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08   # SOURCE4 5 0.3132
-    angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60   # SOURCE3 12 0.8009
-    angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84   # SOURCE4 13 0.4130
-    angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38   # SOURCE4 8 1.1410
-    angle_coeff @angle:c-sh-hs harmonic 45.96 96.07   # SOURCE3 6 1.1164
-    angle_coeff @angle:f-sh-hs harmonic 48.09 96.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72   # SOURCE3 3 0.4777
-    angle_coeff @angle:hs-sh-i harmonic 37.09 96.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51   # HF/6-31G* 1
-    angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82   # SOURCE3 5 3.1495
-    angle_coeff @angle:hs-sh-n harmonic 48.41 95.59   # SOURCE3 4 3.9065
-    angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98   # SOURCE3 3 1.1735
-    angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13   # SOURCE3 3 0.1675
-    angle_coeff @angle:hs-sh-na harmonic 48.12 97.38   # SOURCE3 9 1.0223
-    angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-no harmonic 47.35 92.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-o harmonic 48.22 109.23   # SOURCE3 2 0.0068
-    angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64   # SOURCE3 2 0.0605
-    angle_coeff @angle:hs-sh-os harmonic 49.35 98.15   # SOURCE3 3 0.1661
-    angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12   # SOURCE3 10 5.4110
-    angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81   # SOURCE3 3 0.4396
-    angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22   # SOURCE3 4 0.7605
-    angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52   # SOURCE3 3 0.5589
-    angle_coeff @angle:hs-sh-s harmonic 40.94 102.87   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16   # SOURCE3 3 1.6519
-    angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83   # SOURCE3 3 1.2561
-    angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17   # SOURCE3 3 0.2457
-    angle_coeff @angle:br-ss-br harmonic 67.00 102.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37   # SOURCE4 100 2.3280
-    angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61   # SOURCE4 27 0.4481
-    angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-na harmonic 65.02 100.51   # SOURCE3 6 6.9702
-    angle_coeff @angle:c2-ss-os harmonic 69.78 89.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92   # SOURCE3 14 2.0723
-    angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12   # SOURCE4 161 1.3084
-    angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75   # CORR 87
-    angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75   # CORR 87
-    angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32   # SOURCE4 62 0.3646
-    angle_coeff @angle:c3-ss-f harmonic 63.40 97.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-i harmonic 56.03 100.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44   # HF/6-31G* 1
-    angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42   # SOURCE3 5 1.3604
-    angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83   # SOURCE3 3 0.2909
-    angle_coeff @angle:c3-ss-n harmonic 63.71 100.30   # SOURCE3 4 0.6579
-    angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79   # SOURCE3 3 0.2002
-    angle_coeff @angle:c3-ss-na harmonic 63.51 100.14   # SOURCE3 12 1.7415
-    angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-no harmonic 62.40 98.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-o harmonic 64.67 106.60   # SOURCE3 2 1.6714
-    angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28   # SOURCE3 2 1.4326
-    angle_coeff @angle:c3-ss-os harmonic 64.97 98.21   # SOURCE3 4 1.7097
-    angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41   # SOURCE3 8 0.9454
-    angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70   # SOURCE3 3 0.0356
-    angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16   # SOURCE3 4 0.1361
-    angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22   # SOURCE4 23 1.1410
-    angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37   # SOURCE3 3 0.0202
-    angle_coeff @angle:c3-ss-s harmonic 59.94 101.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76   # SOURCE3 3 1.5680
-    angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10   # SOURCE4 70 1.3377
-    angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71   # SOURCE4 97 1.2321
-    angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47   # CORR 134
-    angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47   # CORR 134
-    angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ss-n harmonic 65.76 97.16   # SOURCE3 1
-    angle_coeff @angle:ca-ss-na harmonic 64.76 99.32   # SOURCE3 1
-    angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76   # SOURCE3 1 same_as_ca-ss-nc
-    angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90   # SOURCE4 19 0.8743
-    angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29   # SOURCE3 5 2.2127
-    angle_coeff @angle:c-ss-c harmonic 62.20 101.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ss-cc harmonic 65.61 92.43   # SOURCE4 14 2.3600
-    angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91   # SOURCE3 11 2.2164
-    angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74   # SOURCE4 49 0.7509
-    angle_coeff @angle:cc-ss-n harmonic 66.42 97.16   # SOURCE3 1 same_as_cd-ss-n
-    angle_coeff @angle:cc-ss-na harmonic 65.39 99.33   # SOURCE3 18 same_as_cd-ss-na
-    angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08   # CORR 13
-    angle_coeff @angle:cc-ss-os harmonic 66.48 98.81   # SOURCE3 2 2.1583
-    angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76   # CORR 13
-    angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91   # SOURCE3 11 2.2164
-    angle_coeff @angle:cd-ss-n harmonic 66.42 97.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-ss-na harmonic 65.39 99.33   # SOURCE3 18 2.5847
-    angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08   # CORR 13
-    angle_coeff @angle:cd-ss-os harmonic 66.48 98.81   # SOURCE3 2 same_as_cc-ss-os
-    angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76   # CORR 13
-    angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-ss-f harmonic 66.18 98.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-ss-ss harmonic 59.85 108.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-ss-i harmonic 58.15 106.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96   # HF/6-31G* 1
-    angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-ss-na harmonic 65.92 102.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94   # CORR 9
-    angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94   # CORR 9
-    angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-ss-n harmonic 66.45 103.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-ss-no harmonic 61.43 106.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-o harmonic 69.80 119.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39   # SOURCE3 1
-    angle_coeff @angle:os-ss-os harmonic 67.76 102.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-ss harmonic 62.04 112.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67   # SOURCE3 1
-    angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26   # SOURCE3 1
-    angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53   # SOURCE3 1
-    angle_coeff @angle:s-ss-s harmonic 57.67 115.04   # SOURCE3 1
-    angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76   # SOURCE4 8 0.2385
-    angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41   # SOURCE4 13 0.3130
-    angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11   # SOURCE4 17 0.6557
-    angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95   # SOURCE3 3 0.0007
-    angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95   # SOURCE3 3 same_as_c3-sx-ce
-    angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06   # SOURCE3 5 1.9627
-    angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06   # SOURCE3 5 same_as_c3-sx-ne
-    angle_coeff @angle:c3-sx-o harmonic 64.94 107.88   # SOURCE3 30 0.8721
-    angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32   # SOURCE3 7 0.5547
-    angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32   # SOURCE3 7 same_as_c3-sx-pe
-    angle_coeff @angle:c3-sx-px harmonic 74.26 96.46   # SOURCE3 3 1.3351
-    angle_coeff @angle:c3-sx-py harmonic 74.13 95.67   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47   # SOURCE3 4 1.9919
-    angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47   # SOURCE3 3 2.8422
-    angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-sx-o harmonic 64.82 106.89   # SOURCE4 25 0.5562
-    angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71   # SOURCE3 3 0.3095
-    angle_coeff @angle:c-sx-c harmonic 62.83 86.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-sx-o harmonic 65.92 104.49   # SOURCE4 17 1.7759
-    angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-sx-o harmonic 65.38 107.47   # SOURCE3 5 0.3128
-    angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96   # SOURCE3 1 same_as_ce-sx-ce
-    angle_coeff @angle:cf-sx-o harmonic 65.38 107.47   # SOURCE3 5 same_as_ce-sx-o
-    angle_coeff @angle:c-sx-o harmonic 63.47 106.17   # SOURCE3 5 0.9477
-    angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-sx-o harmonic 65.36 109.20   # SOURCE3 7 1.4542
-    angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17   # SOURCE3 1 same_as_ne-sx-ne
-    angle_coeff @angle:nf-sx-o harmonic 65.36 109.20   # SOURCE3 7 same_as_ne-sx-o
-    angle_coeff @angle:o-sx-pe harmonic 77.00 106.43   # SOURCE3 9 2.8345
-    angle_coeff @angle:o-sx-pf harmonic 77.00 106.43   # SOURCE3 9 same_as_o-sx-pe
-    angle_coeff @angle:o-sx-px harmonic 75.16 104.77   # SOURCE3 3 1.9810
-    angle_coeff @angle:o-sx-py harmonic 73.10 109.13   # SOURCE3 7 5.6840
-    angle_coeff @angle:o-sx-sx harmonic 55.68 104.65   # SOURCE3 6 3.0524
-    angle_coeff @angle:o-sx-sy harmonic 59.44 103.41   # SOURCE3 5 0.9618
-    angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62   # SOURCE3 1 same_as_pe-sx-pe
-    angle_coeff @angle:py-sx-py harmonic 110.11 69.23   # SOURCE3 3 17.4143
-    angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86   # SOURCE4 54 0.3180
-    angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19   # SOURCE4 12 1.5324
-    angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81   # SOURCE3 3 0.3368
-    angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81   # SOURCE3 3 same_as_c3-sy-ce
-    angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12   # SOURCE3 5 4.1882
-    angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12   # SOURCE3 5 same_as_c3-sy-ne
-    angle_coeff @angle:c3-sy-o harmonic 65.97 108.48   # SOURCE3 62 0.8576
-    angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03   # SOURCE3 6 2.6117
-    angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03   # SOURCE3 6 same_as_c3-sy-pe
-    angle_coeff @angle:c3-sy-px harmonic 71.71 103.62   # SOURCE3 3 0.7078
-    angle_coeff @angle:c3-sy-py harmonic 73.48 103.39   # SOURCE3 3 0.4563
-    angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64   # SOURCE3 3 4.6276
-    angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78   # SOURCE3 4 1.1633
-    angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04   # SOURCE4 25 2.0762
-    angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09   # SOURCE4 5 0.3628
-    angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48   # SOURCE4 180 1.0802
-    angle_coeff @angle:ca-sy-n harmonic 62.89 105.45   # SOURCE4 51 1.1497
-    angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47   # SOURCE4 11 1.6071
-    angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59   # SOURCE4 78 1.5805
-    angle_coeff @angle:ca-sy-o harmonic 65.84 108.73   # SOURCE3 26 1.2638
-    angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25   # SOURCE4 23 0.9100
-    angle_coeff @angle:ca-sy-os harmonic 67.64 92.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25   # SOURCE3 3 1.1850
-    angle_coeff @angle:c-sy-c harmonic 59.23 99.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54   # CORR 30
-    angle_coeff @angle:cc-sy-o harmonic 66.17 107.71   # CORR 100
-    angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54   # CORR 30
-    angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20   # SOURCE4 6 0.2429
-    angle_coeff @angle:cd-sy-o harmonic 66.17 107.71   # CORR 100
-    angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-sy-o harmonic 66.35 107.25   # SOURCE3 10 0.5477
-    angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78   # SOURCE3 1 same_as_ce-sy-ce
-    angle_coeff @angle:cf-sy-o harmonic 66.35 107.25   # SOURCE3 10 same_as_ce-sy-o
-    angle_coeff @angle:c-sy-o harmonic 64.07 107.23   # SOURCE3 10 0.8425
-    angle_coeff @angle:f-sy-o harmonic 63.64 105.60   # SOURCE4 7 0.2000
-    angle_coeff @angle:n2-sy-o harmonic 61.16 123.53   # SOURCE4 6 1.2388
-    angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40   # SOURCE4 5 1.3390
-    angle_coeff @angle:n3-sy-o harmonic 70.45 107.11   # SOURCE4 375 1.1257
-    angle_coeff @angle:na-sy-na harmonic 67.74 98.04   # SOURCE3 1
-    angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04   # SOURCE3 2
-    angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04   # SOURCE3 2
-    angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-sy-o harmonic 68.89 107.06   # SOURCE3 14 2.2705
-    angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62   # SOURCE3 1 same_as_ne-sy-ne
-    angle_coeff @angle:nf-sy-o harmonic 68.89 107.06   # SOURCE3 14 same_as_ne-sy-o
-    angle_coeff @angle:nh-sy-o harmonic 70.18 106.38   # SOURCE4 123 1.6517
-    angle_coeff @angle:n-sy-o harmonic 69.79 107.50   # SOURCE4 61 1.8720
-    angle_coeff @angle:o-sy-o harmonic 72.40 121.88   # SOURCE3 46 0.9495
-    angle_coeff @angle:o-sy-oh harmonic 72.26 106.93   # SOURCE3 8 0.7424
-    angle_coeff @angle:o-sy-os harmonic 70.39 108.31   # SOURCE4 7 0.1222
-    angle_coeff @angle:o-sy-pe harmonic 75.40 106.90   # SOURCE3 12 1.4524
-    angle_coeff @angle:o-sy-pf harmonic 75.40 106.90   # SOURCE3 12 same_as_o-sy-pe
-    angle_coeff @angle:o-sy-px harmonic 74.45 106.17   # SOURCE3 6 0.7059
-    angle_coeff @angle:o-sy-py harmonic 76.54 106.67   # SOURCE3 10 0.6478
-    angle_coeff @angle:o-sy-sx harmonic 58.62 106.33   # SOURCE3 10 2.0456
-    angle_coeff @angle:o-sy-sy harmonic 58.79 106.19   # SOURCE3 12 0.1754
-    angle_coeff @angle:py-sy-py harmonic 92.79 104.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01   # NEW 6
-    angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52   # NEW 39
-    angle_coeff @angle:nf-c1-s harmonic 57.59 175.81   # NEW 8
-    angle_coeff @angle:br-c2-cf harmonic 63.21 121.59   # NEW 7
-    angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33   # NEW 7
-    angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96   # NEW 10
-    angle_coeff @angle:cd-c2-o harmonic 72.80 123.59   # NEW 6
-    angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90   # NEW 11
-    angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29   # NEW 75
-    angle_coeff @angle:cf-c2-na harmonic 68.82 123.71   # NEW 6
-    angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72   # NEW 93
-    angle_coeff @angle:cf-c2-no harmonic 68.45 119.65   # NEW 5
-    angle_coeff @angle:cf-c2-o harmonic 73.66 123.08   # NEW 5
-    angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27   # NEW 42
-    angle_coeff @angle:cf-c2-os harmonic 70.47 122.52   # NEW 51
-    angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63   # NEW 10
-    angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62   # NEW 17
-    angle_coeff @angle:nf-c2-os harmonic 74.86 118.76   # NEW 5
-    angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06   # NEW 9
-    angle_coeff @angle:n-c2-nf harmonic 70.89 125.38   # NEW 10
-    angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33   # NEW 51
-    angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55   # NEW 5
-    angle_coeff @angle:c-c3-cf harmonic 64.02 111.98   # NEW 16
-    angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02   # NEW 9
-    angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47   # NEW 11
-    angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58   # NEW 6
-    angle_coeff @angle:cd-c3-na harmonic 66.43 113.39   # NEW 8
-    angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23   # NEW 6
-    angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44   # NEW 18
-    angle_coeff @angle:cf-c3-n harmonic 67.09 110.41   # NEW 6
-    angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05   # NEW 17
-    angle_coeff @angle:cf-c3-os harmonic 68.64 108.10   # NEW 16
-    angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10   # NEW 7
-    angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30   # NEW 10
-    angle_coeff @angle:cf-ca-na harmonic 67.44 119.85   # NEW 9
-    angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53   # NEW 12
-    angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31   # NEW 18
-    angle_coeff @angle:cq-ca-f harmonic 67.10 119.39   # NEW 16
-    angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03   # NEW 27
-    angle_coeff @angle:cq-ca-na harmonic 72.91 108.79   # NEW 165
-    angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72   # NEW 50
-    angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52   # NEW 11
-    angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96   # NEW 12
-    angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75   # NEW 8
-    angle_coeff @angle:ca-c-nf harmonic 67.74 114.39   # NEW 5
-    angle_coeff @angle:br-cd-c harmonic 63.98 115.68   # NEW 8
-    angle_coeff @angle:br-cd-cd harmonic 61.82 124.89   # NEW 8
-    angle_coeff @angle:br-cd-cc harmonic 62.26 124.56   # NEW 32
-    angle_coeff @angle:br-cd-na harmonic 64.60 121.42   # NEW 6
-    angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87   # NEW 11
-    angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45   # NEW 9
-    angle_coeff @angle:cd-c-cf harmonic 64.64 115.68   # NEW 6
-    angle_coeff @angle:cd-cd-f harmonic 66.35 119.41   # NEW 7
-    angle_coeff @angle:c-cd-ch harmonic 64.98 118.14   # NEW 7
-    angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36   # NEW 8
-    angle_coeff @angle:cc-cd-f harmonic 67.42 121.08   # NEW 28
-    angle_coeff @angle:cc-cd-no harmonic 65.78 128.95   # NEW 117
-    angle_coeff @angle:c-cd-f harmonic 66.16 116.87   # NEW 16
-    angle_coeff @angle:ch-cd-na harmonic 67.51 122.35   # NEW 5
-    angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70   # NEW 12
-    angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45   # NEW 5
-    angle_coeff @angle:cl-cd-na harmonic 59.37 121.61   # NEW 12
-    angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85   # NEW 11
-    angle_coeff @angle:c-cd-nf harmonic 67.11 119.88   # NEW 6
-    angle_coeff @angle:cd-c-s harmonic 61.67 127.94   # NEW 12
-    angle_coeff @angle:cd-c-ss harmonic 63.47 112.52   # NEW 10
-    angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75   # NEW 12
-    angle_coeff @angle:cx-cd-os harmonic 67.94 118.08   # NEW 10
-    angle_coeff @angle:cc-c-cx harmonic 63.88 117.46   # NEW 13
-    angle_coeff @angle:cc-c-nc harmonic 68.65 113.75   # NEW 14
-    angle_coeff @angle:cf-c-cx harmonic 63.95 116.25   # NEW 6
-    angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88   # NEW 19
-    angle_coeff @angle:cf-c-ss harmonic 63.94 110.39   # NEW 5
-    angle_coeff @angle:na-cd-no harmonic 68.48 124.90   # NEW 48
-    angle_coeff @angle:na-cd-oh harmonic 73.25 117.26   # NEW 16
-    angle_coeff @angle:na-cd-sx harmonic 63.25 117.04   # NEW 13
-    angle_coeff @angle:na-cd-sy harmonic 63.13 120.55   # NEW 7
-    angle_coeff @angle:nd-cd-no harmonic 69.31 121.54   # NEW 7
-    angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17   # NEW 7
-    angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66   # NEW 7
-    angle_coeff @angle:nc-cd-no harmonic 69.90 122.68   # NEW 16
-    angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92   # NEW 5
-    angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60   # NEW 14
-    angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08   # NEW 13
-    angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99   # NEW 7
-    angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48   # NEW 15
-    angle_coeff @angle:no-cd-os harmonic 71.01 117.59   # NEW 62
-    angle_coeff @angle:no-cd-ss harmonic 63.76 121.10   # NEW 10
-    angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10   # NEW 9
-    angle_coeff @angle:ca-cc-na harmonic 67.03 123.45   # NEW 39
-    angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05   # NEW 30
-    angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13   # NEW 10
-    angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82   # NEW 14
-    angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93   # NEW 6
-    angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90   # NEW 5
-    angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19   # NEW 8
-    angle_coeff @angle:na-cc-nh harmonic 72.43 116.98   # NEW 46
-    angle_coeff @angle:na-cc-ss harmonic 67.07 111.46   # NEW 20
-    angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58   # NEW 13
-    angle_coeff @angle:oh-cc-os harmonic 75.54 111.61   # NEW 6
-    angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51   # NEW 24
-    angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58   # NEW 11
-    angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85   # NEW 7
-    angle_coeff @angle:c2-cf-na harmonic 69.29 119.19   # NEW 5
-    angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78   # NEW 10
-    angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48   # NEW 8
-    angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75   # NEW 6
-    angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90   # NEW 5
-    angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62   # NEW 14
-    angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22   # NEW 6
-    angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86   # NEW 74
-    angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51   # NEW 93
-    angle_coeff @angle:ca-cf-os harmonic 68.60 115.58   # NEW 8
-    angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73   # NEW 5
-    angle_coeff @angle:c-cf-ca harmonic 63.79 117.98   # NEW 8
-    angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36   # NEW 5
-    angle_coeff @angle:c-cf-cf harmonic 63.46 120.89   # NEW 16
-    angle_coeff @angle:c-cf-ch harmonic 64.57 118.32   # NEW 15
-    angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40   # NEW 29
-    angle_coeff @angle:c-cf-cl harmonic 57.67 115.40   # NEW 6
-    angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17   # NEW 8
-    angle_coeff @angle:c-cf-cy harmonic 72.72 88.22   # NEW 19
-    angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93   # NEW 12
-    angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89   # NEW 11
-    angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74   # NEW 13
-    angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76   # NEW 5
-    angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03   # NEW 6
-    angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52   # NEW 12
-    angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43   # NEW 6
-    angle_coeff @angle:c-cf-oh harmonic 68.34 117.92   # NEW 5
-    angle_coeff @angle:c-cf-os harmonic 69.09 113.78   # NEW 21
-    angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36   # NEW 7
-    angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81   # NEW 7
-    angle_coeff @angle:n2-cf-os harmonic 74.58 118.13   # NEW 6
-    angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23   # NEW 6
-    angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91   # NEW 12
-    angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13   # NEW 6
-    angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80   # NEW 12
-    angle_coeff @angle:c-ce-cc harmonic 64.25 117.76   # NEW 10
-    angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88   # NEW 5
-    angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21   # NEW 6
-    angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60   # NEW 6
-    angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67   # NEW 7
-    angle_coeff @angle:n-c-nf harmonic 74.43 110.37   # NEW 10
-    angle_coeff @angle:ca-cq-na harmonic 68.78 119.43   # NEW 21
-    angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72   # NEW 5
-    angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84   # NEW 15
-    angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25   # NEW 17
-    angle_coeff @angle:cf-cy-n harmonic 74.69 88.02   # NEW 14
-    angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33   # NEW 13
-    angle_coeff @angle:cd-n2-na harmonic 73.01 108.92   # NEW 9
-    angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47   # NEW 6
-    angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09   # NEW 7
-    angle_coeff @angle:c3-na-cq harmonic 63.76 119.46   # NEW 7
-    angle_coeff @angle:ca-na-cq harmonic 65.88 120.96   # NEW 20
-    angle_coeff @angle:cd-na-cf harmonic 63.05 126.61   # NEW 8
-    angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11   # NEW 12
-    angle_coeff @angle:c-n-cf harmonic 62.21 131.83   # NEW 146
-    angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41   # NEW 9
-    angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58   # NEW 12
-    angle_coeff @angle:c-nf-sy harmonic 61.66 116.05   # NEW 6
-    angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92   # NEW 20
-    angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66   # NEW 5
-    angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91   # NEW 23
-    angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97   # NEW 7
-    angle_coeff @angle:hn-n-nd harmonic 50.74 115.24   # NEW 10
-    angle_coeff @angle:cd-no-o harmonic 70.34 117.52   # NEW 198
-    angle_coeff @angle:n3-py-nf harmonic 41.93 108.44   # NEW 12
-    angle_coeff @angle:cd-s6-o harmonic 70.23 103.63   # NEW 9
-    angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38   # NEW 8
-    angle_coeff @angle:c-ss-cd harmonic 65.61 92.43   # NEW 14
-    angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11   # NEW 17
-    angle_coeff @angle:cd-sx-o harmonic 65.92 104.49   # NEW 17
-    angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19   # NEW 12
-    angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09   # NEW 5
-    angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47   # NEW 11
-    angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20   # NEW 6
-    angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40   # NEW 5
-  } # (end of angle_coeffs)
-
-  write_once("Data Angles By Type") {
-    @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw
-    @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow
-    @angle:br-c1-br @atom:br @atom:c1 @atom:br
-    @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1
-    @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1
-    @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2
-    @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3
-    @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca
-    @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl
-    @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f
-    @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha
-    @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc
-    @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i
-    @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1
-    @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2
-    @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3
-    @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4
-    @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n
-    @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na
-    @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh
-    @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no
-    @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o
-    @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh
-    @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os
-    @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2
-    @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3
-    @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4
-    @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5
-    @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4
-    @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6
-    @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s
-    @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh
-    @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss
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-    @angle:cf-c2-h4 @atom:cf @atom:c2 @atom:h4
-    @angle:cf-c2-na @atom:cf @atom:c2 @atom:na
-    @angle:cf-c2-nh @atom:cf @atom:c2 @atom:nh
-    @angle:cf-c2-no @atom:cf @atom:c2 @atom:no
-    @angle:cf-c2-o @atom:cf @atom:c2 @atom:o
-    @angle:cf-c2-oh @atom:cf @atom:c2 @atom:oh
-    @angle:cf-c2-os @atom:cf @atom:c2 @atom:os
-    @angle:h4-c2-nf @atom:h4 @atom:c2 @atom:nf
-    @angle:h5-c2-nf @atom:h5 @atom:c2 @atom:nf
-    @angle:nf-c2-os @atom:nf @atom:c2 @atom:os
-    @angle:nf-c2-ss @atom:nf @atom:c2 @atom:ss
-    @angle:n-c2-nf @atom:n @atom:c2 @atom:nf
-    @angle:ca-c3-cf @atom:ca @atom:c3 @atom:cf
-    @angle:cd-c3-cx @atom:cd @atom:c3 @atom:cx
-    @angle:c-c3-cf @atom:c @atom:c3 @atom:cf
-    @angle:cd-c3-hx @atom:cd @atom:c3 @atom:hx
-    @angle:cd-c3-n2 @atom:cd @atom:c3 @atom:n2
-    @angle:cd-c3-n4 @atom:cd @atom:c3 @atom:n4
-    @angle:cd-c3-na @atom:cd @atom:c3 @atom:na
-    @angle:cd-c3-p5 @atom:cd @atom:c3 @atom:p5
-    @angle:cf-c3-cf @atom:cf @atom:c3 @atom:cf
-    @angle:cf-c3-n @atom:cf @atom:c3 @atom:n
-    @angle:cf-c3-oh @atom:cf @atom:c3 @atom:oh
-    @angle:cf-c3-os @atom:cf @atom:c3 @atom:os
-    @angle:cf-c3-ss @atom:cf @atom:c3 @atom:ss
-    @angle:cd-ca-cq @atom:cd @atom:ca @atom:cq
-    @angle:cf-ca-na @atom:cf @atom:ca @atom:na
-    @angle:ch-ca-cq @atom:ch @atom:ca @atom:cq
-    @angle:cl-ca-cq @atom:cl @atom:ca @atom:cq
-    @angle:cq-ca-f @atom:cq @atom:ca @atom:f
-    @angle:cq-ca-h4 @atom:cq @atom:ca @atom:h4
-    @angle:cq-ca-na @atom:cq @atom:ca @atom:na
-    @angle:cq-ca-nb @atom:cq @atom:ca @atom:nb
-    @angle:cq-ca-nh @atom:cq @atom:ca @atom:nh
-    @angle:cq-ca-oh @atom:cq @atom:ca @atom:oh
-    @angle:cq-ca-ss @atom:cq @atom:ca @atom:ss
-    @angle:ca-c-nf @atom:ca @atom:c @atom:nf
-    @angle:br-cd-c @atom:br @atom:cd @atom:c
-    @angle:br-cd-cd @atom:br @atom:cd @atom:cd
-    @angle:br-cd-cc @atom:br @atom:cd @atom:cc
-    @angle:br-cd-na @atom:br @atom:cd @atom:na
-    @angle:ca-cd-cf @atom:ca @atom:cd @atom:cf
-    @angle:ca-cd-nh @atom:ca @atom:cd @atom:nh
-    @angle:cd-c-cf @atom:cd @atom:c @atom:cf
-    @angle:cd-cd-f @atom:cd @atom:cd @atom:f
-    @angle:c-cd-ch @atom:c @atom:cd @atom:ch
-    @angle:cd-cd-sy @atom:cd @atom:cd @atom:sy
-    @angle:cc-cd-f @atom:cc @atom:cd @atom:f
-    @angle:cc-cd-no @atom:cc @atom:cd @atom:no
-    @angle:c-cd-f @atom:c @atom:cd @atom:f
-    @angle:ch-cd-na @atom:ch @atom:cd @atom:na
-    @angle:ch-cd-ss @atom:ch @atom:cd @atom:ss
-    @angle:cd-c-h4 @atom:cd @atom:c @atom:h4
-    @angle:cl-cd-na @atom:cl @atom:cd @atom:na
-    @angle:cl-cd-ss @atom:cl @atom:cd @atom:ss
-    @angle:c-cd-nf @atom:c @atom:cd @atom:nf
-    @angle:cd-c-s @atom:cd @atom:c @atom:s
-    @angle:cd-c-ss @atom:cd @atom:c @atom:ss
-    @angle:cx-cd-nc @atom:cx @atom:cd @atom:nc
-    @angle:cx-cd-os @atom:cx @atom:cd @atom:os
-    @angle:cc-c-cx @atom:cc @atom:c @atom:cx
-    @angle:cc-c-nc @atom:cc @atom:c @atom:nc
-    @angle:cf-c-cx @atom:cf @atom:c @atom:cx
-    @angle:cf-c-h4 @atom:cf @atom:c @atom:h4
-    @angle:cf-c-ss @atom:cf @atom:c @atom:ss
-    @angle:na-cd-no @atom:na @atom:cd @atom:no
-    @angle:na-cd-oh @atom:na @atom:cd @atom:oh
-    @angle:na-cd-sx @atom:na @atom:cd @atom:sx
-    @angle:na-cd-sy @atom:na @atom:cd @atom:sy
-    @angle:nd-cd-no @atom:nd @atom:cd @atom:no
-    @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc
-    @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf
-    @angle:nc-cd-no @atom:nc @atom:cd @atom:no
-    @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh
-    @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx
-    @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy
-    @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss
-    @angle:n-cd-n2 @atom:n @atom:cd @atom:n2
-    @angle:no-cd-os @atom:no @atom:cd @atom:os
-    @angle:no-cd-ss @atom:no @atom:cd @atom:ss
-    @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf
-    @angle:ca-cc-na @atom:ca @atom:cc @atom:na
-    @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg
-    @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy
-    @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd
-    @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy
-    @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc
-    @angle:c-cc-h4 @atom:c @atom:cc @atom:h4
-    @angle:na-cc-nh @atom:na @atom:cc @atom:nh
-    @angle:na-cc-ss @atom:na @atom:cc @atom:ss
-    @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc
-    @angle:oh-cc-os @atom:oh @atom:cc @atom:os
-    @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl
-    @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4
-    @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1
-    @angle:c2-cf-na @atom:c2 @atom:cf @atom:na
-    @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh
-    @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch
-    @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne
-    @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh
-    @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf
-    @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl
-    @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4
-    @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh
-    @angle:ca-cf-os @atom:ca @atom:cf @atom:os
-    @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss
-    @angle:c-cf-ca @atom:c @atom:cf @atom:ca
-    @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc
-    @angle:c-cf-cf @atom:c @atom:cf @atom:cf
-    @angle:c-cf-ch @atom:c @atom:cf @atom:ch
-    @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4
-    @angle:c-cf-cl @atom:c @atom:cf @atom:cl
-    @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh
-    @angle:c-cf-cy @atom:c @atom:cf @atom:cy
-    @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl
-    @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh
-    @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy
-    @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4
-    @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1
-    @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh
-    @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2
-    @angle:c-cf-oh @atom:c @atom:cf @atom:oh
-    @angle:c-cf-os @atom:c @atom:cf @atom:os
-    @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1
-    @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf
-    @angle:n2-cf-os @atom:n2 @atom:cf @atom:os
-    @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss
-    @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh
-    @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh
-    @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd
-    @angle:c-ce-cc @atom:c @atom:ce @atom:cc
-    @angle:c-ce-n2 @atom:c @atom:ce @atom:n2
-    @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf
-    @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd
-    @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg
-    @angle:n-c-nf @atom:n @atom:c @atom:nf
-    @angle:ca-cq-na @atom:ca @atom:cq @atom:na
-    @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb
-    @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc
-    @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2
-    @angle:cf-cy-n @atom:cf @atom:cy @atom:n
-    @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss
-    @angle:cd-n2-na @atom:cd @atom:n2 @atom:na
-    @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh
-    @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd
-    @angle:c3-na-cq @atom:c3 @atom:na @atom:cq
-    @angle:ca-na-cq @atom:ca @atom:na @atom:cq
-    @angle:cd-na-cf @atom:cd @atom:na @atom:cf
-    @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb
-    @angle:c-n-cf @atom:c @atom:n @atom:cf
-    @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd
-    @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch
-    @angle:c-nf-sy @atom:c @atom:nf @atom:sy
-    @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce
-    @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2
-    @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy
-    @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy
-    @angle:hn-n-nd @atom:hn @atom:n @atom:nd
-    @angle:cd-no-o @atom:cd @atom:no @atom:o
-    @angle:n3-py-nf @atom:n3 @atom:py @atom:nf
-    @angle:cd-s6-o @atom:cd @atom:s6 @atom:o
-    @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs
-    @angle:c-ss-cd @atom:c @atom:ss @atom:cd
-    @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd
-    @angle:cd-sx-o @atom:cd @atom:sx @atom:o
-    @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd
-    @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd
-    @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf
-    @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh
-    @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf
-  } # (end of Angles By Type)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0    # same as X-c-c1-X
-    dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0    # optimized by Junmei Wang, Jan-2013
-    dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0    # statistic value
-    dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0    # statistic value
-    dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0    # AA,NMA (no c-n3, c-n4, c-nh)
-    dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0    # double bond, same as X-c2-n2-X
-    dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0    # 
-    dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0    # double bond, same as X-c2-p2-X
-    dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0    # optimized by Junmei Wang, March 2013
-    dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0    # statistiv value from parm94
-    dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0    # statistiv value from parm94
-    dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0    # intrpol.
-    dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0    # intrpol.
-    dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0    # 
-    dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0    # parm99
-    dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0    # parm99
-    dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0    # Junmei et al, 99
-    dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0    # same as X-ca-oh-X
-    dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0    # estimated, same as X-ca-p4-X
-    dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0    # estimated, same as X-ca-p5-X
-    dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0    # 
-    dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0    # estimated, same as X-ca-s4-X
-    dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0    # estimated, same as X-ca-s6-X
-    dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0    # single bond, intrpol
-    dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0    # single bond, intrpol
-    dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0    # single bond
-    dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0    # single bond
-    dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0    # 
-    dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
-    dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0    # 
-    dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0    # 
-    dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
-    dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
-    dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0    # 
-    dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0    # 
-    dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0    # 
-    dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0    # 
-    dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0    # 
-    dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0    # 
-    dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0    # 
-    dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0    # NEW
-    dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0    # 
-    dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0    # 
-    dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0    # 
-    dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0    # 
-    dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0    # 
-    dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0    # phi,psi,parm94
-    dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0    # phi,psi,parm94
-    dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0    # 
-    dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0    # 
-    dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0    # parm98.dat, TC,PC,PAK
-    dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
-  } # (end of dihedral_coeffs)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:*
-    @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:*
-    @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:*
-    @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:*
-    @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:*
-    @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:*
-    @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:*
-    @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:*
-    @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:*
-    @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:*
-    @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:*
-    @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:*
-    @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:*
-    @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:*
-    @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:*
-    @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:*
-    @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:*
-    @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:*
-    @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:*
-    @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:*
-    @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:*
-    @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:*
-    @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:*
-    @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:*
-    @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:*
-    @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:*
-    @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:*
-    @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:*
-    @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:*
-    @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:*
-    @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:*
-    @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:*
-    @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:*
-    @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:*
-    @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:*
-    @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:*
-    @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:*
-    @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:*
-    @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:*
-    @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:*
-    @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:*
-    @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:*
-    @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:*
-    @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:*
-    @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:*
-    @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:*
-    @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:*
-    @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:*
-    @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:*
-    @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:*
-    @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:*
-    @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:*
-    @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:*
-    @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:*
-    @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:*
-    @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:*
-    @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:*
-    @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:*
-    @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:*
-    @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:*
-    @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:*
-    @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:*
-    @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:*
-    @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:*
-    @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:*
-    @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:*
-    @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:*
-    @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:*
-    @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:*
-    @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:*
-    @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:*
-    @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:*
-    @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:*
-    @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:*
-    @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:*
-    @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:*
-    @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:*
-    @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:*
-    @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:*
-    @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:*
-    @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:*
-    @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:*
-    @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:*
-    @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:*
-    @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:*
-    @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:*
-    @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:*
-    @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:*
-    @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:*
-    @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:*
-    @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:*
-    @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:*
-    @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:*
-    @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:*
-    @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:*
-    @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:*
-    @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:*
-    @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:*
-    @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:*
-    @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:*
-    @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:*
-    @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:*
-    @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:*
-    @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:*
-    @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:*
-    @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:*
-    @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:*
-    @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:*
-    @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:*
-    @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:*
-    @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:*
-    @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:*
-    @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:*
-    @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:*
-    @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:*
-    @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:*
-    @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:*
-    @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:*
-    @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:*
-    @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:*
-    @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:*
-    @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:*
-    @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:*
-    @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:*
-    @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:*
-    @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:*
-    @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:*
-    @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:*
-    @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:*
-    @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:*
-    @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:*
-    @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:*
-    @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:*
-    @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:*
-    @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:*
-    @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:*
-    @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:*
-    @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:*
-    @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:*
-    @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:*
-    @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:*
-    @dihedral:X-cf-p5-X @atom:* @atom:cf @atom:p5 @atom:*
-    @dihedral:X-c2-py-X @atom:* @atom:c2 @atom:py @atom:*
-    @dihedral:X-ce-py-X @atom:* @atom:ce @atom:py @atom:*
-    @dihedral:X-cf-py-X @atom:* @atom:cf @atom:py @atom:*
-    @dihedral:X-c2-sh-X @atom:* @atom:c2 @atom:sh @atom:*
-    @dihedral:X-c2-ss-X @atom:* @atom:c2 @atom:ss @atom:*
-    @dihedral:X-c2-s4-X @atom:* @atom:c2 @atom:s4 @atom:*
-    @dihedral:X-ce-s4-X @atom:* @atom:ce @atom:s4 @atom:*
-    @dihedral:X-cf-s4-X @atom:* @atom:cf @atom:s4 @atom:*
-    @dihedral:X-c2-sx-X @atom:* @atom:c2 @atom:sx @atom:*
-    @dihedral:X-ce-sx-X @atom:* @atom:ce @atom:sx @atom:*
-    @dihedral:X-cf-sx-X @atom:* @atom:cf @atom:sx @atom:*
-    @dihedral:X-c2-s6-X @atom:* @atom:c2 @atom:s6 @atom:*
-    @dihedral:X-ce-s6-X @atom:* @atom:ce @atom:s6 @atom:*
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-    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
-    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
-    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
-    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
-    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
-    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
-    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
-    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
-    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
-    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
-    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
-    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
-    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
-    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
-    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
-    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
-    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
-    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
-    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
-    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
-    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
-    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
-    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
-    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
-    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
-    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
-    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
-    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
-    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
-    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
-    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
-    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
-    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
-    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
-    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
-    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
-  } # (end of Dihedrals By Type)
-
-  write_once("In Settings") {
-    improper_coeff @improper:X-o-c-o cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-X-c-o cvff 10.5 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2   # bsd.on C6H6 nmodes
-    improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2   # 
-    improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2   # 
-    improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2   # (not used in tyr!)
-    improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2   # dac, 10/94
-    improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2   # 
-    improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2   # dac, 10/94
-  } # (end of improper_coeffs)
-
-  write_once("Data Impropers By Type (gaff_imp.py)") {
-    @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o
-    @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o
-    @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha
-    @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn
-    @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn
-    @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn
-    @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3
-    @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2
-    @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3
-    @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3
-    @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn
-    @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o
-    @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3
-    @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3
-    @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc
-    @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc
-    @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o
-    @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh
-    @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2
-    @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na
-    @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2
-    @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na
-    @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2
-    @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3
-    @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f
-    @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl
-    @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br
-    @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i
-    @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh
-    @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3
-    @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3
-    @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o
-    @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2
-    @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh
-    @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os
-    @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2
-    @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2
-    @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2
-  } # (end of Impropers By Type)
-
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-
-    # NOTE: If you do not want to use long-range coulombic forces,
-    #       comment out the two lines above and uncomment this line:
-    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
-
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-
-}
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/gaff2.lt b/tools/moltemplate/moltemplate/force_fields/gaff2.lt
deleted file mode 100644
index 9063b28cb9..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/gaff2.lt
+++ /dev/null
@@ -1,13357 +0,0 @@
-#    This is the 2.1 version of GAFF (April 2016)
-####################################################################
-#    This moltemplate (LT) file was generated automatically using
-# amberparm2lt.sh gaff2.dat GAFF2 > gaff2.lt
-####################################################################
-# WARNING: As of 2017-10-03 this file has not yet been tested with
-#          moltemplate. Please report issues to jewett.aij -at- gmail.com
-####################################################################
-#    Background information and usage explanation:
-# This file contanis a list of atom types and rules for generating bonded
-# interactions between these atoms (hopefully) according to AMBER conventions.
-# By using the atom types shown below in your own molecules, bonds and angular
-# interactions will be automatically generated.
-# AMBER (GAFF) force-field parameters will also be assigned to each angle
-# interaction (according to these atom types).
-# One way to apply the GAFF force field to a particular type of molecule, is
-# to use the "inherits" keyword when you define that molecule.  For example:
-# import("gaff.lt")
-# MoleculeType inherits GAFF {
-#   write_once("Data Atoms") {
-#     $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285
-#     $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382
-#        :       :         :
-#   }
-# }
-#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
-####################################################################
-#    Moltemplate can not assign atom charge.  You must assign atomic
-# charges yourself.  (Moltemplate is only a simple text manipulation tool.
-# You can do this afterwards using commands like "set atom 70 charge -0.212"
-# For details, see http://lammps.sandia.gov/doc/set.html)
-####################################################################
-
-
-GAFF2 {
-
-  # ----------------------------------------------------------------------
-  # The basic atom nomenclature and conventions are explained here:
-  #   http://ambermd.org/antechamber/gaff.pdf
-  # For reference, the original gaff.dat file and format documentation are here:
-  #   http://ambermd.org/AmberTools-get.html
-  #   http://ambermd.org/formats.html#parm.dat
-  # ----------------------------------------------------------------------
-
-  write_once("Data Masses") {
-    @atom:c 12.01   # Sp2 C carbonyl group
-    @atom:cs 12.01   # Sp2 C in c=S
-    @atom:c1 12.01   # Sp C
-    @atom:c2 12.01   # Sp2 C
-    @atom:c3 12.01   # Sp3 C
-    @atom:ca 12.01   # Sp2 C in pure aromatic systems
-    @atom:cp 12.01   # Head Sp2 C that connect two rings in biphenyl sys.
-    @atom:cq 12.01   # Head Sp2 C that connect two rings in biphenyl sys. identical to cp
-    @atom:cc 12.01   # Sp2 carbons in non-pure aromatic systems
-    @atom:cd 12.01   # Sp2 carbons in non-pure aromatic systems, identical to cc
-    @atom:ce 12.01   # Inner Sp2 carbons in conjugated systems
-    @atom:cf 12.01   # Inner Sp2 carbons in conjugated systems, identical to ce
-    @atom:cg 12.01   # Inner Sp carbons in conjugated systems
-    @atom:ch 12.01   # Inner Sp carbons in conjugated systems, identical to cg
-    @atom:cx 12.01   # Sp3 carbons in triangle systems
-    @atom:cy 12.01   # Sp3 carbons in square systems
-    @atom:cu 12.01   # Sp2 carbons in triangle systems
-    @atom:cv 12.01   # Sp2 carbons in square systems
-    @atom:cz 12.01   # Sp2 carbon in guanidine group
-    @atom:h1 1.008   # H bonded to aliphatic carbon with 1 electrwd. group
-    @atom:h2 1.008   # H bonded to aliphatic carbon with 2 electrwd. group
-    @atom:h3 1.008   # H bonded to aliphatic carbon with 3 electrwd. group
-    @atom:h4 1.008   # H bonded to non-sp3 carbon with 1 electrwd. group
-    @atom:h5 1.008   # H bonded to non-sp3 carbon with 2 electrwd. group
-    @atom:ha 1.008   # H bonded to aromatic carbon
-    @atom:hc 1.008   # H bonded to aliphatic carbon without electrwd. group
-    @atom:hn 1.008   # H bonded to nitrogen atoms
-    @atom:ho 1.008   # Hydroxyl group
-    @atom:hp 1.008   # H bonded to phosphate
-    @atom:hs 1.008   # Hydrogen bonded to sulphur
-    @atom:hw 1.008   # Hydrogen in water
-    @atom:hx 1.008   # H bonded to C next to positively charged group
-    @atom:f 19.00   # Fluorine
-    @atom:cl 35.45   # Chlorine
-    @atom:br 79.90   # Bromine
-    @atom:i 126.9   # Iodine
-    @atom:n 14.01   # Sp2 nitrogen in amide groups
-    @atom:n1 14.01   # Sp N
-    @atom:n2 14.01   # aliphatic Sp2 N with two connected atoms
-    @atom:n3 14.01   # Sp3 N with three connected atoms
-    @atom:n4 14.01   # Sp3 N with four connected atoms
-    @atom:na 14.01   # Sp2 N with three connected atoms
-    @atom:nb 14.01   # Sp2 N in pure aromatic systems
-    @atom:nc 14.01   # Sp2 N in non-pure aromatic systems
-    @atom:nd 14.01   # Sp2 N in non-pure aromatic systems, identical to nc
-    @atom:ne 14.01   # Inner Sp2 N in conjugated systems
-    @atom:nf 14.01   # Inner Sp2 N in conjugated systems, identical to ne
-    @atom:nh 14.01   # Amine N connected one or more aromatic rings
-    @atom:no 14.01   # Nitro N
-    @atom:ns 14.01   # amind N, with 1 attached hydrogen atom
-    @atom:nt 14.01   # amide N, with 2 attached hydrogen atoms
-    @atom:nx 14.01   # like n4, but only has one hydrogen atom
-    @atom:ny 14.01   # like n4, but only has two hydrogen atoms
-    @atom:nz 14.01   # like n4, but only has three three hydrogen atoms
-    @atom:n+ 14.01   # NH4+
-    @atom:nu 14.01   # like nh, but only has one attached hydrogen atom
-    @atom:nv 14.01   # like nh, but only has two attached hydrogen atoms
-    @atom:n7 14.01   # like n3, but only has one attached hydrogen atom
-    @atom:n8 14.01   # like n3, but only has two attached hydrogen atoms
-    @atom:n9 14.01   # NH3
-    @atom:o 16.00   # Oxygen with one connected atom
-    @atom:oh 16.00   # Oxygen in hydroxyl group
-    @atom:os 16.00   # Ether and ester oxygen
-    @atom:ow 16.00   # Oxygen in water
-    @atom:p2 30.97   # Phosphate with two connected atoms
-    @atom:p3 30.97   # Phosphate with three connected atoms, such as PH3
-    @atom:p4 30.97   # Phosphate with three connected atoms, such as O=P(CH3)2
-    @atom:p5 30.97   # Phosphate with four connected atoms, such as O=P(OH)3
-    @atom:pb 30.97   # Sp2 P in pure aromatic systems
-    @atom:pc 30.97   # Sp2 P in non-pure aromatic systems
-    @atom:pd 30.97   # Sp2 P in non-pure aromatic systems, identical to pc
-    @atom:pe 30.97   # Inner Sp2 P in conjugated systems
-    @atom:pf 30.97   # Inner Sp2 P in conjugated systems, identical to pe
-    @atom:px 30.97   # Special p4 in conjugated systems
-    @atom:py 30.97   # Special p5 in conjugated systems
-    @atom:s 32.06   # S with one connected atom
-    @atom:s2 32.06   # S with two connected atom, involved at least one double bond
-    @atom:s4 32.06   # S with three connected atoms
-    @atom:s6 32.06   # S with four connected atoms
-    @atom:sh 32.06   # Sp3 S connected with hydrogen
-    @atom:ss 32.06   # Sp3 S in thio-ester and thio-ether
-    @atom:sx 32.06   # Special s4 in conjugated systems
-    @atom:sy 32.06   # Special s6 in conjugated systems
-  } # (end of masses)
-
-  write_once("In Settings") {
-    pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.60017699876
-    pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852236
-    pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.10649620793
-    pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.537924646013
-    pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.08903459305
-    pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.07460203382
-    pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.04812087425
-    pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.15609779888
-    pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.24287133403
-    pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.39770953124
-    pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.47895949434
-    pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.18086478325
-    pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.03422285424
-    pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.46595237305
-    pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.61259430206
-    pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.84119891313
-    pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.27351824993
-    pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263816
-    pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.20580994736
-    pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.18995195017
-    pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.85586493087
-    pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018036
-    pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.42199725514
-    pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.24381751151
-    pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.06563776788
-    pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.88745802425
-    pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.53638865055
-    pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.44729877873
-    pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.39770953124
-    pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.39770953124
-    pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.47895949434
-    pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.47895949434
-    pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.31521230994
-    pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.38416787073
-    pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263816
-    pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.50764643306
-    pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.65019022796
-    pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.49950544361
-    pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531543
-    pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.67768518724
-    pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.76677505906
-    pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.26995465506
-    pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.35904452688
-    pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.27904182199
-    pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.3681316938
-    pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.53241341743
-    pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224449
-    pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224449
-  } # (end of pair_coeffs)
-
-  write_once("In Settings") {
-    bond_coeff @bond:ow-hw harmonic 612.98 0.957   # TIP3P_Water 1
-    bond_coeff @bond:hw-hw harmonic 15.17 1.514   # TIP3P_Water 1
-    bond_coeff @bond:br-br harmonic 81.01 2.542   # SOURCE1 4
-    bond_coeff @bond:br-c1 harmonic 227.01 1.787   # SOURCE2 4 0.0024
-    bond_coeff @bond:br-c2 harmonic 168.91 1.893   # SOURCE1_SOURCE5 25 0.0078
-    bond_coeff @bond:br-c harmonic 146.48 1.946   # SOURCE2 2 0.0285
-    bond_coeff @bond:br-c3 harmonic 134.73 1.978   # SOURCE1_SOURCE5 146 0.0118
-    bond_coeff @bond:br-ca harmonic 162.15 1.908   # SOURCE1_SOURCE5 462 0.0052
-    bond_coeff @bond:br-cc harmonic 172.53 1.885   # SOURCE4_SOURCE5 128 0.0078
-    bond_coeff @bond:br-cx harmonic 154.63 1.926   # SOURCE1_SOURCE5 11 0.0019
-    bond_coeff @bond:br-n1 harmonic 141.51 1.860   # SOUECE3 1
-    bond_coeff @bond:br-n2 harmonic 88.47 2.038   # SOURCE3 5 0.1082
-    bond_coeff @bond:br-n harmonic 136.53 1.873   # SOURCE3 4 0.0046
-    bond_coeff @bond:br-n3 harmonic 110.41 1.952   # SOURCE3 2
-    bond_coeff @bond:br-n4 harmonic 118.29 1.926   # SOURCE3 3 0.0013
-    bond_coeff @bond:br-na harmonic 96.95 2.002   # SOURCE3 7 0.2156
-    bond_coeff @bond:br-nh harmonic 112.77 1.944   # SOURCE3 1
-    bond_coeff @bond:br-no harmonic 75.65 2.101   # SOURCE3 1
-    bond_coeff @bond:br-o harmonic 193.58 1.800   # SOUECE3 1
-    bond_coeff @bond:br-oh harmonic 160.87 1.866   # SOURCE3 1
-    bond_coeff @bond:br-os harmonic 151.88 1.887   # SOURCE3 2
-    bond_coeff @bond:br-p2 harmonic 133.12 2.210   # SOURCE3 9 0.0510
-    bond_coeff @bond:br-p3 harmonic 126.80 2.231   # SOURCE3 3 0.0101
-    bond_coeff @bond:br-p4 harmonic 145.88 2.171   # SOUECE3 1
-    bond_coeff @bond:br-p5 harmonic 137.54 2.196   # SOURCE3 3 0.0099
-    bond_coeff @bond:br-s harmonic 169.20 2.220   # SOUECE3 1
-    bond_coeff @bond:br-s4 harmonic 128.80 2.341   # SOURCE3 1
-    bond_coeff @bond:br-s6 harmonic 171.57 2.214   # SOURCE3 3 0.0443
-    bond_coeff @bond:br-sh harmonic 173.58 2.209   # SOURCE3 1
-    bond_coeff @bond:br-ss harmonic 176.02 2.203   # SOURCE3 3 0.0035
-    bond_coeff @bond:c1-c1 harmonic 837.28 1.198   # SOURCE1_SOURCE5 659 0.0039
-    bond_coeff @bond:c1-c2 harmonic 535.85 1.307   # SOURCE1 18
-    bond_coeff @bond:c1-c3 harmonic 295.86 1.467   # SOURCE1_SOURCE5 795 0.0034
-    bond_coeff @bond:c1-ca harmonic 325.62 1.440   # SOUECE3 1
-    bond_coeff @bond:c1-ce harmonic 518.69 1.315   # SOURCE4 6 0.0086
-    bond_coeff @bond:c1-cg harmonic 776.82 1.216   # SOURCE3_SOURCE5 179 0.0036
-    bond_coeff @bond:c1-ch harmonic 765.43 1.219   # SOURCE3_SOURCE5 13 0.0016
-    bond_coeff @bond:c1-cl harmonic 261.49 1.631   # SOURCE2 6 0.0050
-    bond_coeff @bond:c1-cx harmonic 320.55 1.444   # SOURCE1_SOURCE5 24 0.0043
-    bond_coeff @bond:c1-f harmonic 482.19 1.270   # SOURCE2 2 0.0085
-    bond_coeff @bond:c1-ha harmonic 433.72 1.067   # SOURCE3_SOURCE5 343 0.0013
-    bond_coeff @bond:c1-hc harmonic 448.21 1.060   # SOUECE3 1
-    bond_coeff @bond:c1-i harmonic 153.51 1.989   # SOURCE2 4 0.0032
-    bond_coeff @bond:c1-n1 harmonic 891.54 1.153   # SOURCE1_SOURCE5 481 0.0035
-    bond_coeff @bond:c1-n2 harmonic 736.75 1.197   # SOURCE3_SOURCE5 36 0.0076
-    bond_coeff @bond:c1-n3 harmonic 400.99 1.347   # SOURCE2_SOURCE5 10 0.0093
-    bond_coeff @bond:c1-n4 harmonic 309.65 1.417   # SOURCE3 3 0.0032
-    bond_coeff @bond:c1-n harmonic 428.86 1.330   # SOUECE3 1
-    bond_coeff @bond:c1-na harmonic 379.52 1.362   # SOURCE3 8 0.0034
-    bond_coeff @bond:c1-ne harmonic 720.51 1.202   # SOURCE4_SOURCE5 31 0.0124
-    bond_coeff @bond:c1-nf harmonic 720.51 1.202   # SOURCE4_SOURCE5 21 0.0141
-    bond_coeff @bond:c1-nh harmonic 409.04 1.342   # SOURCE4_SOURCE5 33 0.0061
-    bond_coeff @bond:c1-no harmonic 323.48 1.405   # SOURCE3 3 0.0005
-    bond_coeff @bond:c1-o harmonic 794.98 1.172   # SOURCE2_SOURCE5 31 0.0068
-    bond_coeff @bond:c1-oh harmonic 422.21 1.326   # SOURCE3 1
-    bond_coeff @bond:c1-os harmonic 435.38 1.318   # SOURCE3_SOURCE5 8 0.0079
-    bond_coeff @bond:c1-p2 harmonic 215.98 1.770   # SOUECE3 1
-    bond_coeff @bond:c1-p3 harmonic 203.86 1.790   # SOUECE3 1
-    bond_coeff @bond:c1-p4 harmonic 203.86 1.790   # SOUECE3 1
-    bond_coeff @bond:c1-p5 harmonic 226.96 1.753   # SOURCE3 2
-    bond_coeff @bond:c1-s2 harmonic 380.51 1.595   # SOURCE3 1
-    bond_coeff @bond:c1-s harmonic 370.61 1.603   # SOURCE1_SOURCE5 37 0.0043
-    bond_coeff @bond:c1-s4 harmonic 239.03 1.746   # SOURCE3 2
-    bond_coeff @bond:c1-s6 harmonic 256.65 1.722   # SOURCE3 2
-    bond_coeff @bond:c1-sh harmonic 291.39 1.680   # SOUECE3 1
-    bond_coeff @bond:c1-ss harmonic 282.80 1.690   # SOURCE1_SOURCE5 49 0.0113
-    bond_coeff @bond:c2-c2 harmonic 481.83 1.334   # SOURCE1_SOURCE5 3727 0.0053
-    bond_coeff @bond:c2-c3 harmonic 255.56 1.510   # SOURCE1_SOURCE5 10204 0.0042
-    bond_coeff @bond:c2-ca harmonic 398.37 1.385   # SOUECE3_SOURCE5 9 0.0149
-    bond_coeff @bond:c2-cc harmonic 437.98 1.359   # SOURCE1_SOURCE5 882 0.0181
-    bond_coeff @bond:c2-cd harmonic 437.98 1.359   # SOURCE1_SOURCE5 882 0.0181
-    bond_coeff @bond:c2-ce harmonic 460.51 1.346   # SOURCE3_SOURCE5 3239 0.0058
-    bond_coeff @bond:c2-cf harmonic 460.51 1.346   # SOURCE3_SOURCE5 3177 0.0057
-    bond_coeff @bond:c2-cl harmonic 192.70 1.731   # SOURCE1_SOURCE5 290 0.0098
-    bond_coeff @bond:c2-cu harmonic 500.05 1.325   # SOURCE2_SOURCE5 11 0.0010
-    bond_coeff @bond:c2-cx harmonic 278.37 1.485   # SOURCE4_SOURCE5 102 0.0061
-    bond_coeff @bond:c2-cy harmonic 255.91 1.509   # SOURCE4_SOURCE5 30 0.0063
-    bond_coeff @bond:c2-f harmonic 368.08 1.339   # SOURCE1_SOURCE5 35 0.0085
-    bond_coeff @bond:c2-h4 harmonic 394.23 1.087   # SOURCE3_SOURCE5 517 0.0028
-    bond_coeff @bond:c2-h5 harmonic 386.13 1.091   # SOURCE4_SOURCE5 116 0.0021
-    bond_coeff @bond:c2-ha harmonic 392.18 1.088   # SOURCE3_SOURCE5 5991 0.0019
-    bond_coeff @bond:c2-hc harmonic 393.86 1.087   # SOURCE3 789 0.0046
-    bond_coeff @bond:c2-hx harmonic 401.39 1.083   # SOURCE3 3 0.0008
-    bond_coeff @bond:c2-i harmonic 98.09 2.170   # SOURCE3_SOURCE5 7 0.0194
-    bond_coeff @bond:c2-n1 harmonic 470.94 1.306   # SOURCE3 4 0.0161
-    bond_coeff @bond:c2-n2 harmonic 518.67 1.282   # SOURCE1_SOURCE5 1004 0.0051
-    bond_coeff @bond:c2-n3 harmonic 412.66 1.340   # SOUECE3 1
-    bond_coeff @bond:c2-n harmonic 330.19 1.399   # SOURCE3_SOURCE5 174 0.0100
-    bond_coeff @bond:c2-n4 harmonic 221.45 1.512   # SOURCE3_SOURCE5 21 0.0133
-    bond_coeff @bond:c2-na harmonic 327.66 1.401   # SOURCE3_SOURCE5 65 0.0179
-    bond_coeff @bond:c2-nc harmonic 458.17 1.313   # SOURCE1 99 0.0095
-    bond_coeff @bond:c2-nd harmonic 458.17 1.313   # SOURCE1 99
-    bond_coeff @bond:c2-ne harmonic 498.75 1.292   # SOURCE3_SOURCE5 310 0.0099
-    bond_coeff @bond:c2-nf harmonic 498.75 1.292   # SOURCE3_SOURCE5 273 0.0098
-    bond_coeff @bond:c2-nh harmonic 345.39 1.387   # SOURCE3_SOURCE5 1559 0.0120
-    bond_coeff @bond:c2-no harmonic 276.95 1.448   # SOURCE4_SOURCE5 27 0.0139
-    bond_coeff @bond:c2-o harmonic 635.23 1.225   # SOURCE4_SOURCE5 35 0.0033
-    bond_coeff @bond:c2-oh harmonic 402.33 1.339   # SOURCE1_SOURCE5 85 0.0126
-    bond_coeff @bond:c2-os harmonic 371.26 1.360   # SOURCE1_SOURCE5 548 0.0107
-    bond_coeff @bond:c2-p2 harmonic 292.48 1.669   # SOURCE3_SOURCE5 87 0.0126
-    bond_coeff @bond:c2-p3 harmonic 179.93 1.834   # SOURCE3 5 0.0042
-    bond_coeff @bond:c2-p4 harmonic 186.11 1.822   # SOUECE3 1
-    bond_coeff @bond:c2-p5 harmonic 166.18 1.863   # SOURCE4_SOURCE5 15 0.0083
-    bond_coeff @bond:c2-pe harmonic 275.11 1.689   # SOURCE3_SOURCE5 60 0.0472
-    bond_coeff @bond:c2-pf harmonic 275.11 1.689   # SOURCE3_SOURCE5 8 0.0019
-    bond_coeff @bond:c2-s2 harmonic 362.64 1.610   # SOURCE2 1
-    bond_coeff @bond:c2-s harmonic 247.65 1.734   # SOURCE3 4 0.0034
-    bond_coeff @bond:c2-s4 harmonic 229.42 1.760   # SOUECE3 1
-    bond_coeff @bond:c2-s6 harmonic 229.42 1.760   # SOUECE3 1
-    bond_coeff @bond:c2-sh harmonic 215.23 1.782   # SOURCE4_SOURCE5 13 0.0077
-    bond_coeff @bond:c2-ss harmonic 246.19 1.736   # SOURCE1 209 0.0155
-    bond_coeff @bond:c3-c3 harmonic 232.52 1.538   # SOURCE1_SOURCE5 88072 0.0058
-    bond_coeff @bond:c3-ca harmonic 250.32 1.516   # SOURCE1_SOURCE5 10699 0.0054
-    bond_coeff @bond:c3-cc harmonic 262.64 1.502   # SOURCE3_SOURCE5 3926 0.0049
-    bond_coeff @bond:c3-cd harmonic 262.64 1.502   # SOURCE3_SOURCE5 3926 0.0049
-    bond_coeff @bond:c3-ce harmonic 250.06 1.516   # SOURCE3_SOURCE5 1210 0.0060
-    bond_coeff @bond:c3-cf harmonic 250.23 1.516   # SOURCE3_SOURCE5 345 0.0071
-    bond_coeff @bond:c3-cl harmonic 155.52 1.804   # SOURCE1_SOURCE5 1173 0.0119
-    bond_coeff @bond:c3-cu harmonic 284.82 1.478   # SOURCE1 7
-    bond_coeff @bond:c3-cv harmonic 274.17 1.489   # SOURCE1 11
-    bond_coeff @bond:c3-cx harmonic 247.95 1.518   # SOURCE1_SOURCE5 1561 0.0054
-    bond_coeff @bond:c3-cy harmonic 236.93 1.532   # SOURCE1_SOURCE5 522 0.0055
-    bond_coeff @bond:c3-f harmonic 352.65 1.350   # SOURCE1_SOURCE5 2188 0.0139
-    bond_coeff @bond:c3-h1 harmonic 375.92 1.097   # SOURCE3_SOURCE5 112144 0.0055
-    bond_coeff @bond:c3-h2 harmonic 377.33 1.096   # SOURCE3_SOURCE5 2681 0.0032
-    bond_coeff @bond:c3-h3 harmonic 379.47 1.095   # SOURCE4_SOURCE5 64 0.0028
-    bond_coeff @bond:c3-hc harmonic 375.92 1.097   # SOURCE3_SOURCE5 133628 0.0015
-    bond_coeff @bond:c3-hx harmonic 386.49 1.091   # SOURCE3_SOURCE5 6495 0.0022
-    bond_coeff @bond:c3-i harmonic 88.97 2.212   # SOURCE1_SOURCE5 35 0.0128
-    bond_coeff @bond:c3-n1 harmonic 292.28 1.433   # SOURCE3_SOURCE5 7 0.0033
-    bond_coeff @bond:c3-n2 harmonic 259.91 1.466   # SOURCE1_SOURCE5 816 0.0087
-    bond_coeff @bond:c3-n harmonic 263.77 1.462   # SOURCE1_SOURCE5 4576 0.0061
-    bond_coeff @bond:c3-n3 harmonic 261.19 1.465   # SOURCE1_SOURCE5 15206 0.0039
-    bond_coeff @bond:c3-n4 harmonic 222.58 1.511   # SOURCE1_SOURCE5 2375 0.0125
-    bond_coeff @bond:c3-na harmonic 262.85 1.463   # SOURCE3_SOURCE5 1732 0.0077
-    bond_coeff @bond:c3-nc harmonic 269.31 1.456   # SOURCE3 9 0.0109
-    bond_coeff @bond:c3-nd harmonic 269.31 1.456   # SOURCE3 9
-    bond_coeff @bond:c3-nh harmonic 261.84 1.464   # SOURCE3_SOURCE5 3492 0.0064
-    bond_coeff @bond:c3-no harmonic 206.37 1.533   # SOURCE1_SOURCE5 150 0.0187
-    bond_coeff @bond:c3-o harmonic 438.11 1.317   # SOURCE4 8 0.0193
-    bond_coeff @bond:c3-oh harmonic 293.40 1.423   # SOURCE1_SOURCE5 8884 0.0067
-    bond_coeff @bond:c3-os harmonic 284.76 1.432   # SOURCE1_SOURCE5 17971 0.0103
-    bond_coeff @bond:c3-p2 harmonic 169.71 1.855   # SOURCE3 9 0.0125
-    bond_coeff @bond:c3-p3 harmonic 168.21 1.858   # SOURCE3_SOURCE5 221 0.0094
-    bond_coeff @bond:c3-p4 harmonic 177.58 1.839   # SOURCE3_SOURCE5 45 0.0106
-    bond_coeff @bond:c3-p5 harmonic 177.19 1.839   # SOURCE1_SOURCE5 408 0.0183
-    bond_coeff @bond:c3-px harmonic 182.68 1.829   # SOURCE3_SOURCE5 35 0.0083
-    bond_coeff @bond:c3-py harmonic 177.09 1.840   # SOURCE3_SOURCE5 39 0.0126
-    bond_coeff @bond:c3-s harmonic 180.03 1.845   # SOURCE3 4 0.0185
-    bond_coeff @bond:c3-s4 harmonic 187.48 1.831   # SOURCE1_SOURCE5 326 0.0096
-    bond_coeff @bond:c3-s6 harmonic 200.07 1.808   # SOURCE1_SOURCE5 644 0.0143
-    bond_coeff @bond:c3-sh harmonic 180.78 1.843   # SOURCE3_SOURCE5 189 0.0058
-    bond_coeff @bond:c3-ss harmonic 182.96 1.839   # SOURCE1_SOURCE5 2732 0.0105
-    bond_coeff @bond:c3-sx harmonic 181.64 1.842   # SOURCE3_SOURCE5 99 0.0121
-    bond_coeff @bond:c3-sy harmonic 199.39 1.809   # SOURCE3_SOURCE5 162 0.0094
-    bond_coeff @bond:ca-ca harmonic 378.57 1.398   # SOURCE1_SOURCE5 121206 0.0061
-    bond_coeff @bond:ca-cc harmonic 308.19 1.456   # SOURCE1_SOURCE5 2424 0.0121
-    bond_coeff @bond:ca-cd harmonic 308.19 1.456   # SOURCE1_SOURCE5 2424 0.0121
-    bond_coeff @bond:ca-ce harmonic 286.51 1.476   # SOURCE1_SOURCE5 1750 0.0089
-    bond_coeff @bond:ca-cf harmonic 286.51 1.476   # SOURCE1_SOURCE5 1750 0.0089
-    bond_coeff @bond:ca-cg harmonic 334.12 1.433   # SOURCE1_SOURCE5 318 0.0029
-    bond_coeff @bond:ca-ch harmonic 334.12 1.433   # SOURCE1_SOURCE5 318 0.0029
-    bond_coeff @bond:ca-cl harmonic 181.97 1.750   # SOURCE1_SOURCE5 2919 0.0059
-    bond_coeff @bond:ca-cp harmonic 368.44 1.406   # CORR_SOURCE5 2042 0.0049
-    bond_coeff @bond:ca-cq harmonic 368.44 1.406   # CORR_SOURCE5 2042 0.0049
-    bond_coeff @bond:ca-cx harmonic 273.13 1.490   # SOURCE1_SOURCE5 165 0.0091
-    bond_coeff @bond:ca-cy harmonic 250.49 1.515   # SOURCE4_SOURCE5 35 0.0055
-    bond_coeff @bond:ca-f harmonic 353.59 1.349   # SOURCE1_SOURCE5 1239 0.0057
-    bond_coeff @bond:ca-h4 harmonic 390.15 1.089   # SOURCE3_SOURCE5 2643 0.0010
-    bond_coeff @bond:ca-h5 harmonic 392.37 1.088   # SOURCE3_SOURCE5 299 0.0007
-    bond_coeff @bond:ca-ha harmonic 395.72 1.086   # SOURCE3_SOURCE5 65456 0.0010
-    bond_coeff @bond:ca-i harmonic 108.27 2.129   # SOURCE1_SOURCE5 61 0.0076
-    bond_coeff @bond:ca-n1 harmonic 420.66 1.335   # SOURCE3_SOURCE5 6 0.0078
-    bond_coeff @bond:ca-n2 harmonic 476.53 1.303   # SOURCE4 7 0.0058
-    bond_coeff @bond:ca-n harmonic 315.21 1.412   # SOURCE3_SOURCE5 1254 0.0090
-    bond_coeff @bond:ca-n4 harmonic 244.03 1.484   # SOURCE1_SOURCE5 28 0.0065
-    bond_coeff @bond:ca-na harmonic 349.52 1.384   # SOURCE1_SOURCE5 2751 0.0095
-    bond_coeff @bond:ca-nb harmonic 414.24 1.339   # SOURCE3_SOURCE5 6806 0.0055
-    bond_coeff @bond:ca-nc harmonic 394.62 1.352   # SOURCE1_SOURCE5 2672 0.0030
-    bond_coeff @bond:ca-nd harmonic 394.62 1.352   # SOURCE1_SOURCE5 2672 0.0030
-    bond_coeff @bond:ca-ne harmonic 320.07 1.408   # SOURCE1_SOURCE5 276 0.0093
-    bond_coeff @bond:ca-nf harmonic 320.07 1.408   # SOURCE1_SOURCE5 276 0.0093
-    bond_coeff @bond:ca-nh harmonic 347.06 1.386   # SOURCE1_SOURCE5 2785 0.0134
-    bond_coeff @bond:ca-no harmonic 257.38 1.469   # SOURCE1_SOURCE5 454 0.0049
-    bond_coeff @bond:ca-o harmonic 606.45 1.236   # SOURCE4_SOURCE5 17 0.0088
-    bond_coeff @bond:ca-oh harmonic 365.55 1.364   # SOURCE1_SOURCE5 3637 0.0062
-    bond_coeff @bond:ca-os harmonic 357.53 1.370   # SOURCE1_SOURCE5 6900 0.0064
-    bond_coeff @bond:ca-p2 harmonic 176.94 1.840   # SOUECE3 1
-    bond_coeff @bond:ca-p3 harmonic 184.18 1.826   # SOURCE1_SOURCE5 156 0.0180
-    bond_coeff @bond:ca-p4 harmonic 194.74 1.806   # SOUECE3 1
-    bond_coeff @bond:ca-p5 harmonic 200.84 1.795   # SOURCE1_SOURCE5 577 0.0028
-    bond_coeff @bond:ca-pe harmonic 182.48 1.829   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-pf harmonic 182.48 1.829   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-px harmonic 184.54 1.825   # SOURCE3 5 0.0168
-    bond_coeff @bond:ca-py harmonic 189.18 1.816   # SOURCE4_SOURCE5 34 0.0098
-    bond_coeff @bond:ca-s harmonic 244.02 1.739   # SOURCE3 2
-    bond_coeff @bond:ca-s4 harmonic 211.54 1.788   # SOURCE1 51 0.0048
-    bond_coeff @bond:ca-s6 harmonic 224.85 1.767   # SOURCE1_SOURCE5 258 0.0041
-    bond_coeff @bond:ca-sh harmonic 215.91 1.781   # SOURCE4_SOURCE5 40 0.0053
-    bond_coeff @bond:ca-ss harmonic 216.10 1.781   # SOURCE1_SOURCE5 1016 0.0068
-    bond_coeff @bond:ca-sx harmonic 190.35 1.825   # SOURCE4_SOURCE5 90 0.0050
-    bond_coeff @bond:ca-sy harmonic 209.78 1.791   # SOURCE3_SOURCE5 703 0.0076
-    bond_coeff @bond:c-c1 harmonic 303.33 1.460   # SOUECE3 1
-    bond_coeff @bond:c-c2 harmonic 368.17 1.406   # SOURCE3 2 0.0370
-    bond_coeff @bond:c-c harmonic 224.38 1.548   # SOURCE1_SOURCE5 254 0.0090
-    bond_coeff @bond:c-c3 harmonic 243.22 1.524   # SOURCE1_SOURCE5 12697 0.0077
-    bond_coeff @bond:c-ca harmonic 272.66 1.491   # SOURCE1_SOURCE5 4357 0.0085
-    bond_coeff @bond:c-cc harmonic 295.35 1.468   # SOURCE3_SOURCE5 1864 0.0130
-    bond_coeff @bond:cc-cc harmonic 340.18 1.428   # SOURCE1_SOURCE5 4559 0.0096
-    bond_coeff @bond:cc-cd harmonic 416.13 1.373   # SOURCE3_SOURCE5 8451 0.0091
-    bond_coeff @bond:cc-ce harmonic 309.82 1.454   # CORR_SOURCE5 396 0.0089
-    bond_coeff @bond:cc-cf harmonic 427.69 1.366   # CORR_SOURCE5 156 0.0107
-    bond_coeff @bond:cc-cg harmonic 342.76 1.426   # SOURCE1_SOURCE5 109 0.0049
-    bond_coeff @bond:cc-ch harmonic 341.16 1.427   # SOURCE1 560
-    bond_coeff @bond:cc-cl harmonic 190.08 1.735   # CORR_SOURCE5 137 0.0076
-    bond_coeff @bond:cc-cx harmonic 290.53 1.472   # CORR_SOURCE5 37 0.0035
-    bond_coeff @bond:c-cd harmonic 295.35 1.468   # SOURCE3_SOURCE5 1864 0.0130
-    bond_coeff @bond:c-ce harmonic 280.40 1.482   # SOURCE1_SOURCE5 3022 0.0115
-    bond_coeff @bond:c-cf harmonic 280.40 1.482   # SOURCE1_SOURCE5 3022 0.0115
-    bond_coeff @bond:cc-f harmonic 364.99 1.341   # SOURCE4_SOURCE5 70 0.0039
-    bond_coeff @bond:c-cg harmonic 312.91 1.451   # SOURCE3_SOURCE5 11 0.0089
-    bond_coeff @bond:c-ch harmonic 312.91 1.451   # SOURCE3_SOURCE5 11 0.0089
-    bond_coeff @bond:cc-h4 harmonic 403.88 1.082   # SOURCE3_SOURCE5 4457 0.0016
-    bond_coeff @bond:cc-h5 harmonic 403.49 1.082   # SOURCE3_SOURCE5 879 0.0012
-    bond_coeff @bond:cc-ha harmonic 400.06 1.084   # SOURCE3_SOURCE5 4706 0.0018
-    bond_coeff @bond:c-cl harmonic 156.23 1.803   # SOURCE3_SOURCE5 16 0.0187
-    bond_coeff @bond:cc-n2 harmonic 500.74 1.290   # CORR_SOURCE5 156 0.0074
-    bond_coeff @bond:cc-n harmonic 353.83 1.381   # SOURCE3_SOURCE5 1142 0.0085
-    bond_coeff @bond:cc-n4 harmonic 236.72 1.493   # SOURCE4 7 0.0148
-    bond_coeff @bond:cc-na harmonic 354.49 1.380   # SOURCE3_SOURCE5 6739 0.0088
-    bond_coeff @bond:cc-nc harmonic 369.10 1.369   # SOURCE1_SOURCE5 2269 0.0086
-    bond_coeff @bond:cc-nd harmonic 450.71 1.317   # SOURCE3_SOURCE5 4612 0.0083
-    bond_coeff @bond:cc-ne harmonic 356.61 1.379   # SOURCE4_SOURCE5 82 0.0119
-    bond_coeff @bond:cc-nf harmonic 485.08 1.298   # CORR_SOURCE5 41 0.0113
-    bond_coeff @bond:cc-nh harmonic 363.47 1.373   # SOURCE3_SOURCE5 976 0.0106
-    bond_coeff @bond:cc-no harmonic 296.62 1.429   # SOURCE4_SOURCE5 386 0.0074
-    bond_coeff @bond:cc-oh harmonic 389.45 1.347   # CORR_SOURCE5 248 0.0073
-    bond_coeff @bond:cc-os harmonic 367.90 1.362   # SOURCE3_SOURCE5 1859 0.0083
-    bond_coeff @bond:cc-pd harmonic 240.75 1.733   # SOURCE3 84 0.0161
-    bond_coeff @bond:cc-sh harmonic 223.28 1.769   # SOURCE4_SOURCE5 22 0.0030
-    bond_coeff @bond:cc-ss harmonic 231.98 1.756   # SOURCE3_SOURCE5 2011 0.0134
-    bond_coeff @bond:cc-sx harmonic 198.26 1.811   # SOURCE4_SOURCE5 44 0.0033
-    bond_coeff @bond:cc-sy harmonic 214.05 1.784   # CORR_SOURCE5 73 0.0082
-    bond_coeff @bond:c-cu harmonic 360.20 1.412   # SOURCE2 1
-    bond_coeff @bond:c-cx harmonic 265.90 1.498   # SOURCE1_SOURCE5 246 0.0109
-    bond_coeff @bond:c-cy harmonic 222.38 1.551   # SOURCE1_SOURCE5 374 0.0059
-    bond_coeff @bond:cd-cd harmonic 340.18 1.428   # SOURCE1_SOURCE5 4559 0.0096
-    bond_coeff @bond:cd-ce harmonic 427.69 1.366   # CORR_SOURCE5 156 0.0107
-    bond_coeff @bond:cd-cf harmonic 309.82 1.454   # CORR_SOURCE5 396 0.0089
-    bond_coeff @bond:cd-cg harmonic 341.16 1.427   # SOURCE1 560
-    bond_coeff @bond:cd-ch harmonic 342.76 1.426   # SOURCE1_SOURCE5 109 0.0049
-    bond_coeff @bond:cd-cl harmonic 190.08 1.735   # CORR_SOURCE5 137 0.0076
-    bond_coeff @bond:cd-cx harmonic 290.53 1.472   # CORR_SOURCE5 37 0.0035
-    bond_coeff @bond:cd-cy harmonic 259.34 1.505   # SOURCE4_SOURCE5 21 0.0007
-    bond_coeff @bond:cd-h4 harmonic 403.88 1.082   # SOURCE3_SOURCE5 4457 0.0016
-    bond_coeff @bond:cd-h5 harmonic 403.68 1.082   # SOURCE3_SOURCE5 578 0.0013
-    bond_coeff @bond:cd-ha harmonic 400.06 1.084   # SOURCE3_SOURCE5 4706 0.0018
-    bond_coeff @bond:cd-n2 harmonic 500.74 1.290   # CORR_SOURCE5 156 0.0074
-    bond_coeff @bond:cd-n harmonic 353.83 1.381   # SOURCE3_SOURCE5 1142 0.0085
-    bond_coeff @bond:cd-na harmonic 354.49 1.380   # SOURCE3_SOURCE5 6739 0.0088
-    bond_coeff @bond:cd-nc harmonic 450.71 1.317   # SOURCE3_SOURCE5 4612 0.0083
-    bond_coeff @bond:cd-nd harmonic 369.10 1.369   # SOURCE1_SOURCE5 2269 0.0086
-    bond_coeff @bond:cd-ne harmonic 485.08 1.298   # CORR_SOURCE5 41 0.0113
-    bond_coeff @bond:cd-nh harmonic 363.47 1.373   # SOURCE3_SOURCE5 976 0.0106
-    bond_coeff @bond:cd-oh harmonic 389.45 1.347   # CORR_SOURCE5 248 0.0073
-    bond_coeff @bond:cd-os harmonic 367.90 1.362   # SOURCE3_SOURCE5 1859 0.0083
-    bond_coeff @bond:cd-pc harmonic 240.75 1.733   # SOURCE3 84
-    bond_coeff @bond:cd-ss harmonic 231.98 1.756   # SOURCE3_SOURCE5 2011 0.0134
-    bond_coeff @bond:cd-sy harmonic 214.05 1.784   # CORR_SOURCE5 73 0.0082
-    bond_coeff @bond:ce-ce harmonic 306.13 1.457   # SOURCE1_SOURCE5 1000 0.0092
-    bond_coeff @bond:ce-cf harmonic 452.16 1.351   # SOURCE1_SOURCE5 1908 0.0059
-    bond_coeff @bond:ce-cg harmonic 341.16 1.427   # SOURCE1_SOURCE5 238 0.0053
-    bond_coeff @bond:ce-ch harmonic 336.29 1.431   # SOURCE1 22
-    bond_coeff @bond:ce-cl harmonic 174.72 1.764   # SOURCE4_SOURCE5 90 0.0111
-    bond_coeff @bond:ce-cx harmonic 261.83 1.502   # SOURCE4_SOURCE5 31 0.0075
-    bond_coeff @bond:ce-cy harmonic 250.06 1.516   # SOURCE4_SOURCE5 53 0.0043
-    bond_coeff @bond:ce-h4 harmonic 385.40 1.092   # CORR_SOURCE5 315 0.0033
-    bond_coeff @bond:ce-ha harmonic 391.44 1.088   # SOURCE3_SOURCE5 2751 0.0014
-    bond_coeff @bond:ce-n1 harmonic 461.59 1.311   # CORR_SOURCE5 16 0.0049
-    bond_coeff @bond:ce-n2 harmonic 506.97 1.287   # SOURCE1_SOURCE5 896 0.0038
-    bond_coeff @bond:ce-n harmonic 301.69 1.424   # CORR_SOURCE5 209 0.0059
-    bond_coeff @bond:ce-na harmonic 305.30 1.421   # SOURCE4_SOURCE5 11 0.0050
-    bond_coeff @bond:ce-ne harmonic 336.57 1.394   # SOURCE3_SOURCE5 69 0.0151
-    bond_coeff @bond:ce-nf harmonic 489.14 1.296   # CORR_SOURCE5 101 0.0097
-    bond_coeff @bond:ce-nh harmonic 341.71 1.390   # CORR_SOURCE5 300 0.0133
-    bond_coeff @bond:ce-oh harmonic 384.73 1.350   # CORR_SOURCE5 58 0.0102
-    bond_coeff @bond:ce-os harmonic 355.66 1.371   # CORR_SOURCE5 96 0.0128
-    bond_coeff @bond:ce-p2 harmonic 190.37 1.814   # SOUECE3 1
-    bond_coeff @bond:ce-pe harmonic 188.22 1.818   # SOURCE3 8 0.0108
-    bond_coeff @bond:ce-px harmonic 186.64 1.821   # SOURCE3 6 0.0046
-    bond_coeff @bond:ce-py harmonic 194.96 1.806   # SOURCE3_SOURCE5 22 0.0142
-    bond_coeff @bond:ce-s harmonic 291.39 1.680   # SOUECE3 1
-    bond_coeff @bond:ce-ss harmonic 215.60 1.781   # SOURCE4_SOURCE5 56 0.0098
-    bond_coeff @bond:ce-sx harmonic 193.92 1.819   # SOURCE3_SOURCE5 30 0.0101
-    bond_coeff @bond:ce-sy harmonic 211.48 1.788   # SOURCE3_SOURCE5 41 0.0169
-    bond_coeff @bond:c-f harmonic 387.77 1.325   # SOURCE2 6 0.0147
-    bond_coeff @bond:cf-cf harmonic 306.13 1.457   # SOURCE1_SOURCE5 1000 0.0092
-    bond_coeff @bond:cf-cg harmonic 336.29 1.431   # SOURCE1 22
-    bond_coeff @bond:cf-ch harmonic 341.16 1.427   # SOURCE1_SOURCE5 238 0.0053
-    bond_coeff @bond:cf-h4 harmonic 385.40 1.092   # CORR_SOURCE5 315 0.0033
-    bond_coeff @bond:cf-ha harmonic 391.44 1.088   # SOURCE3_SOURCE5 2751 0.0014
-    bond_coeff @bond:cf-n1 harmonic 461.59 1.311   # CORR_SOURCE5 16 0.0049
-    bond_coeff @bond:cf-n2 harmonic 506.97 1.287   # SOURCE1_SOURCE5 896 0.0038
-    bond_coeff @bond:cf-n harmonic 301.69 1.424   # CORR_SOURCE5 209 0.0059
-    bond_coeff @bond:cf-ne harmonic 489.14 1.296   # CORR_SOURCE5 101 0.0097
-    bond_coeff @bond:cf-nf harmonic 336.57 1.394   # SOURCE3_SOURCE5 62 0.0156
-    bond_coeff @bond:cf-nh harmonic 341.71 1.390   # CORR_SOURCE5 300 0.0133
-    bond_coeff @bond:cf-oh harmonic 384.73 1.350   # CORR_SOURCE5 58 0.0102
-    bond_coeff @bond:cf-os harmonic 355.66 1.371   # CORR_SOURCE5 96 0.0128
-    bond_coeff @bond:cf-p2 harmonic 190.37 1.814   # SOUECE3 1
-    bond_coeff @bond:cf-pf harmonic 188.22 1.818   # SOURCE3 8
-    bond_coeff @bond:cf-px harmonic 186.64 1.821   # SOURCE3 6
-    bond_coeff @bond:cf-py harmonic 194.96 1.806   # SOURCE3_SOURCE5 17 0.0171
-    bond_coeff @bond:cf-s harmonic 291.39 1.680   # SOUECE3 1
-    bond_coeff @bond:cf-sx harmonic 193.92 1.819   # SOURCE3_SOURCE5 25 0.0105
-    bond_coeff @bond:cf-sy harmonic 211.48 1.788   # SOURCE3_SOURCE5 36 0.0177
-    bond_coeff @bond:cg-cg harmonic 421.79 1.369   # SOURCE1_SOURCE5 62 0.0025
-    bond_coeff @bond:cg-ch harmonic 811.54 1.206   # SOURCE1_SOURCE5 156 0.0023
-    bond_coeff @bond:cg-n1 harmonic 879.32 1.157   # SOURCE1_SOURCE5 879 0.0015
-    bond_coeff @bond:cg-ne harmonic 435.38 1.326   # SOURCE4_SOURCE5 68 0.0013
-    bond_coeff @bond:cg-pe harmonic 339.39 1.621   # SOURCE3 11 0.2008
-    bond_coeff @bond:c-h4 harmonic 350.25 1.112   # SOURCE4_SOURCE5 506 0.0025
-    bond_coeff @bond:c-h5 harmonic 361.80 1.105   # SOURCE4_SOURCE5 163 0.0038
-    bond_coeff @bond:c-ha harmonic 368.78 1.101   # SOURCE3 53 0.0102
-    bond_coeff @bond:ch-ch harmonic 421.79 1.369   # SOURCE1_SOURCE5 62 0.0025
-    bond_coeff @bond:ch-n1 harmonic 879.32 1.157   # SOURCE1_SOURCE5 879 0.0015
-    bond_coeff @bond:ch-nf harmonic 435.38 1.326   # SOURCE4_SOURCE5 51 0.0014
-    bond_coeff @bond:ch-pf harmonic 339.39 1.621   # SOURCE3 11
-    bond_coeff @bond:c-i harmonic 89.53 2.209   # SOURCE3 4 0.0365
-    bond_coeff @bond:cl-cl harmonic 79.29 2.267   # SOURCE1 2 0.0395
-    bond_coeff @bond:cl-cx harmonic 172.69 1.768   # SOURCE1_SOURCE5 42 0.0071
-    bond_coeff @bond:cl-cy harmonic 161.13 1.792   # SOURCE2_SOURCE5 28 0.0103
-    bond_coeff @bond:cl-n1 harmonic 217.59 1.630   # SOUECE3 1
-    bond_coeff @bond:cl-n2 harmonic 123.81 1.819   # SOURCE3 6 0.1020
-    bond_coeff @bond:cl-n3 harmonic 139.52 1.777   # SOURCE4_SOURCE5 16 0.0044
-    bond_coeff @bond:cl-n harmonic 167.01 1.716   # SOURCE4_SOURCE5 17 0.0049
-    bond_coeff @bond:cl-n4 harmonic 149.71 1.753   # SOURCE3 4 0.0098
-    bond_coeff @bond:cl-na harmonic 118.36 1.835   # SOURCE3 7 0.2083
-    bond_coeff @bond:cl-nh harmonic 145.39 1.763   # SOURCE3 1
-    bond_coeff @bond:cl-no harmonic 116.71 1.840   # SOURCE2 1
-    bond_coeff @bond:cl-o harmonic 331.00 1.483   # SOURCE3 4
-    bond_coeff @bond:cl-oh harmonic 169.11 1.690   # SOURCE2 1
-    bond_coeff @bond:cl-os harmonic 149.95 1.730   # SOURCE3 4
-    bond_coeff @bond:cl-p2 harmonic 143.51 2.070   # SOURCE3 6 0.0108
-    bond_coeff @bond:cl-p3 harmonic 167.79 2.008   # SOURCE1 111
-    bond_coeff @bond:cl-p4 harmonic 167.79 2.008   # SOURCE1 111
-    bond_coeff @bond:cl-p5 harmonic 167.79 2.008   # SOURCE1 111
-    bond_coeff @bond:cl-pb harmonic 172.59 1.997   # SOURCE1 46
-    bond_coeff @bond:cl-s harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-s2 harmonic 185.62 2.161   # SOURCE2 1
-    bond_coeff @bond:cl-s4 harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-s6 harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-sh harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-ss harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-sx harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:cl-sy harmonic 230.41 2.072   # SOURCE1 6
-    bond_coeff @bond:c-n2 harmonic 306.30 1.420   # SOUECE3 1
-    bond_coeff @bond:c-n4 harmonic 197.87 1.546   # SOURCE3 4 0.0388
-    bond_coeff @bond:c-n harmonic 356.21 1.379   # SOURCE1_SOURCE5 9463 0.0137
-    bond_coeff @bond:c-nc harmonic 346.03 1.387   # CORR_SOURCE5 179 0.0121
-    bond_coeff @bond:c-nd harmonic 346.03 1.387   # CORR_SOURCE5 179 0.0121
-    bond_coeff @bond:c-ne harmonic 340.70 1.391   # CORR_SOURCE5 87 0.0140
-    bond_coeff @bond:c-nf harmonic 340.70 1.391   # CORR_SOURCE5 87 0.0140
-    bond_coeff @bond:c-no harmonic 201.86 1.540   # SOUECE3 1
-    bond_coeff @bond:c-o harmonic 652.57 1.218   # SOURCE1_SOURCE5 27083 0.0110
-    bond_coeff @bond:c-oh harmonic 383.13 1.351   # SOURCE1_SOURCE5 3610 0.0055
-    bond_coeff @bond:c-os harmonic 372.94 1.358   # SOURCE1_SOURCE5 5555 0.0163
-    bond_coeff @bond:c-p2 harmonic 150.04 1.900   # SOUECE3 1
-    bond_coeff @bond:c-p3 harmonic 157.13 1.883   # SOURCE3 6 0.0129
-    bond_coeff @bond:c-p4 harmonic 158.42 1.880   # SOUECE3 1
-    bond_coeff @bond:c-p5 harmonic 157.64 1.882   # SOURCE4_SOURCE5 25 0.0081
-    bond_coeff @bond:cp-cp harmonic 277.60 1.485   # SOURCE1_SOURCE5 728 0.0059
-    bond_coeff @bond:cp-cq harmonic 309.60 1.454   # SOURCE4_SOURCE5 34 0.0159
-    bond_coeff @bond:c-pe harmonic 145.65 1.911   # SOURCE3 3 0.0025
-    bond_coeff @bond:c-pf harmonic 145.65 1.911   # SOURCE3 3
-    bond_coeff @bond:cp-na harmonic 349.52 1.384   # SOURCE4 7 0.0181
-    bond_coeff @bond:cp-nb harmonic 414.72 1.339   # SOURCE4_SOURCE5 190 0.0068
-    bond_coeff @bond:c-px harmonic 148.42 1.904   # SOURCE3 1
-    bond_coeff @bond:c-py harmonic 164.17 1.867   # SOURCE3_SOURCE5 17 0.0103
-    bond_coeff @bond:cq-cq harmonic 277.60 1.485   # SOURCE1_SOURCE5 728 0.0059
-    bond_coeff @bond:c-s harmonic 298.35 1.672   # SOURCE1_SOURCE5 875 0.0114
-    bond_coeff @bond:c-s4 harmonic 167.99 1.870   # SOUECE3 1
-    bond_coeff @bond:c-s6 harmonic 167.99 1.870   # SOUECE3 1
-    bond_coeff @bond:c-sh harmonic 206.09 1.797   # SOURCE3_SOURCE5 39 0.0097
-    bond_coeff @bond:c-ss harmonic 204.39 1.800   # SOURCE1_SOURCE5 249 0.0157
-    bond_coeff @bond:c-sx harmonic 161.23 1.885   # SOURCE3 5 0.0088
-    bond_coeff @bond:c-sy harmonic 170.32 1.865   # SOURCE3 5 0.0085
-    bond_coeff @bond:cu-cu harmonic 564.10 1.294   # SOURCE1 10
-    bond_coeff @bond:cu-cx harmonic 277.70 1.485   # SOURCE1_SOURCE5 31 0.0066
-    bond_coeff @bond:cu-ha harmonic 405.22 1.081   # SOURCE2 3 0.0111
-    bond_coeff @bond:cv-cv harmonic 480.53 1.335   # SOURCE1 25
-    bond_coeff @bond:cv-cy harmonic 250.66 1.515   # SOURCE1_SOURCE5 19 0.0057
-    bond_coeff @bond:cv-ha harmonic 393.86 1.087   # SOURCE3 2
-    bond_coeff @bond:cx-cv harmonic 256.87 1.508   # SOURCE1 2536
-    bond_coeff @bond:cx-cx harmonic 260.31 1.504   # SOURCE1_SOURCE5 2781 0.0136
-    bond_coeff @bond:cx-cy harmonic 250.83 1.515   # SOURCE3 2
-    bond_coeff @bond:cx-f harmonic 339.01 1.360   # SOURCE2_SOURCE5 10 0.0045
-    bond_coeff @bond:cx-h1 harmonic 390.15 1.089   # SOURCE3_SOURCE5 1142 0.0013
-    bond_coeff @bond:cx-h2 harmonic 395.91 1.086   # SOURCE3_SOURCE5 5 0.0014
-    bond_coeff @bond:cx-hc harmonic 393.86 1.087   # SOURCE3_SOURCE5 1702 0.0009
-    bond_coeff @bond:cx-hx harmonic 397.60 1.085   # SOURCE4_SOURCE5 19 0.0002
-    bond_coeff @bond:cx-n2 harmonic 245.89 1.482   # SOURCE3 2
-    bond_coeff @bond:cx-n3 harmonic 256.30 1.470   # SOURCE1_SOURCE5 227 0.0050
-    bond_coeff @bond:cx-n harmonic 283.33 1.442   # SOURCE4_SOURCE5 39 0.0103
-    bond_coeff @bond:cx-na harmonic 264.52 1.461   # SOURCE4_SOURCE5 49 0.0026
-    bond_coeff @bond:cx-nh harmonic 270.65 1.455   # SOURCE4_SOURCE5 192 0.0076
-    bond_coeff @bond:cx-oh harmonic 369.30 1.361   # SOURCE3 3 0.0018
-    bond_coeff @bond:cx-os harmonic 279.50 1.437   # SOURCE3_SOURCE5 703 0.0071
-    bond_coeff @bond:cx-p3 harmonic 164.17 1.867   # SOURCE2 1
-    bond_coeff @bond:cx-s4 harmonic 192.02 1.822   # SOURCE2 1
-    bond_coeff @bond:cx-s6 harmonic 249.87 1.731   # SOURCE2 1
-    bond_coeff @bond:cx-ss harmonic 186.43 1.833   # SOURCE2_SOURCE5 5 0.0011
-    bond_coeff @bond:cy-cy harmonic 218.51 1.556   # SOURCE1_SOURCE5 1665 0.0053
-    bond_coeff @bond:cy-f harmonic 344.83 1.356   # SOURCE4_SOURCE5 36 0.0095
-    bond_coeff @bond:cy-h1 harmonic 379.11 1.095   # SOURCE3_SOURCE5 477 0.0019
-    bond_coeff @bond:cy-h2 harmonic 382.87 1.093   # SOURCE4_SOURCE5 210 0.0017
-    bond_coeff @bond:cy-hc harmonic 379.47 1.095   # SOURCE3_SOURCE5 840 0.0011
-    bond_coeff @bond:cy-n harmonic 256.66 1.470   # SOURCE4_SOURCE5 618 0.0101
-    bond_coeff @bond:cy-n3 harmonic 248.73 1.479   # SOURCE1_SOURCE5 67 0.0083
-    bond_coeff @bond:cy-oh harmonic 305.23 1.412   # SOURCE3_SOURCE5 13 0.0082
-    bond_coeff @bond:cy-os harmonic 277.32 1.439   # SOURCE4_SOURCE5 81 0.0141
-    bond_coeff @bond:cy-s6 harmonic 177.00 1.851   # SOURCE4_SOURCE5 39 0.0142
-    bond_coeff @bond:cy-ss harmonic 177.89 1.849   # SOURCE4_SOURCE5 201 0.0086
-    bond_coeff @bond:cz-nh harmonic 414.24 1.339   # SOURCE4_SOURCE5 85 0.0046
-    bond_coeff @bond:f-n1 harmonic 167.33 1.410   # SOUECE3 1
-    bond_coeff @bond:f-n2 harmonic 148.04 1.444   # SOURCE3 5 0.0377
-    bond_coeff @bond:f-n3 harmonic 169.79 1.406   # SOURCE1 9
-    bond_coeff @bond:f-n harmonic 175.49 1.397   # SOURCE3 3 0.0112
-    bond_coeff @bond:f-n4 harmonic 246.14 1.308   # SOURCE3 2
-    bond_coeff @bond:f-na harmonic 166.72 1.411   # SOURCE3 7 0.0611
-    bond_coeff @bond:f-nh harmonic 157.90 1.426   # SOURCE3 3 0.0085
-    bond_coeff @bond:f-no harmonic 136.49 1.467   # SOURCE2 1
-    bond_coeff @bond:f-o harmonic 198.07 1.330   # SOUECE3 1
-    bond_coeff @bond:f-oh harmonic 129.79 1.444   # SOURCE3 1
-    bond_coeff @bond:f-os harmonic 139.94 1.423   # SOURCE3 2
-    bond_coeff @bond:f-p2 harmonic 522.31 1.536   # SOURCE3 7 0.2054
-    bond_coeff @bond:f-p3 harmonic 454.68 1.578   # SOURCE2 8 0.0103
-    bond_coeff @bond:f-p4 harmonic 437.32 1.590   # SOUECE3 1
-    bond_coeff @bond:f-p5 harmonic 442.73 1.586   # SOURCE1_SOURCE5 18 0.0161
-    bond_coeff @bond:f-s2 harmonic 363.47 1.643   # SOURCE2 1
-    bond_coeff @bond:f-s harmonic 344.73 1.660   # SOUECE3 1
-    bond_coeff @bond:f-s4 harmonic 428.80 1.591   # SOURCE2 4 0.0065
-    bond_coeff @bond:f-s6 harmonic 400.85 1.612   # SOURCE2_SOURCE5 15 0.0133
-    bond_coeff @bond:f-sh harmonic 356.72 1.649   # SOURCE3 1
-    bond_coeff @bond:f-ss harmonic 373.87 1.634   # SOURCE3 3 0.0156
-    bond_coeff @bond:hn-n1 harmonic 605.55 0.986   # SOURCE2 1
-    bond_coeff @bond:hn-n2 harmonic 501.09 1.023   # SOURCE3_SOURCE5 732 0.0030
-    bond_coeff @bond:hn-n3 harmonic 511.28 1.019   # SOURCE3_SOURCE5 5944 0.0012
-    bond_coeff @bond:hn-n harmonic 527.31 1.013   # SOURCE3_SOURCE5 7593 0.0034
-    bond_coeff @bond:hn-n4 harmonic 482.87 1.030   # SOURCE3_SOURCE5 756 0.0122
-    bond_coeff @bond:hn-na harmonic 535.14 1.010   # SOURCE3_SOURCE5 1755 0.0019
-    bond_coeff @bond:hn-nh harmonic 529.46 1.012   # SOURCE3_SOURCE5 7230 0.0022
-    bond_coeff @bond:hn-no harmonic 501.09 1.023   # SOURCE3 1
-    bond_coeff @bond:ho-o harmonic 540.28 0.981   # SOURCE3 1
-    bond_coeff @bond:ho-oh harmonic 563.51 0.973   # SOURCE3_SOURCE5 21237 0.0034
-    bond_coeff @bond:hp-p2 harmonic 266.54 1.336   # SOURCE3 87 0.1706
-    bond_coeff @bond:hp-p3 harmonic 200.57 1.412   # SOURCE3_SOURCE5 123 0.0510
-    bond_coeff @bond:hp-p4 harmonic 253.60 1.349   # SOURCE3 17 0.1577
-    bond_coeff @bond:hp-p5 harmonic 196.39 1.418   # SOURCE3_SOURCE5 31 0.0077
-    bond_coeff @bond:hs-s harmonic 288.27 1.353   # SOURCE3 1
-    bond_coeff @bond:hs-s4 harmonic 265.33 1.375   # SOURCE3 5 0.0004
-    bond_coeff @bond:hs-s6 harmonic 281.78 1.359   # SOURCE3 5 0.0015
-    bond_coeff @bond:hs-sh harmonic 294.59 1.347   # SOURCE3_SOURCE5 477 0.0118
-    bond_coeff @bond:i-i harmonic 50.27 2.917   # SOURCE1 1
-    bond_coeff @bond:i-n1 harmonic 105.51 2.060   # SOUECE3 1
-    bond_coeff @bond:i-n2 harmonic 59.35 2.304   # SOURCE3 6 0.1186
-    bond_coeff @bond:i-n harmonic 96.05 2.098   # SOURCE3 5 0.0156
-    bond_coeff @bond:i-n3 harmonic 77.95 2.185   # SOURCE3 3 0.0437
-    bond_coeff @bond:i-n4 harmonic 83.69 2.155   # SOURCE3 3 0.0168
-    bond_coeff @bond:i-na harmonic 89.07 2.129   # SOURCE3 8 0.1276
-    bond_coeff @bond:i-nh harmonic 84.69 2.150   # SOURCE3 1
-    bond_coeff @bond:i-no harmonic 70.03 2.231   # SOURCE3 1
-    bond_coeff @bond:i-o harmonic 106.33 1.980   # SOUECE3 1
-    bond_coeff @bond:i-oh harmonic 78.38 2.101   # SOURCE3 2
-    bond_coeff @bond:i-os harmonic 73.23 2.129   # SOURCE3 3 0.0146
-    bond_coeff @bond:i-p2 harmonic 66.30 2.643   # SOURCE3 6 0.0297
-    bond_coeff @bond:i-p3 harmonic 77.18 2.566   # SOURCE3 3 0.0016
-    bond_coeff @bond:i-p4 harmonic 120.75 2.352   # SOURCE3 4 0.2600
-    bond_coeff @bond:i-p5 harmonic 72.70 2.596   # SOURCE3 3 0.0143
-    bond_coeff @bond:i-s harmonic 115.77 2.430   # SOUECE3 1
-    bond_coeff @bond:i-s4 harmonic 49.21 2.870   # SOUECE3 1
-    bond_coeff @bond:i-s6 harmonic 49.21 2.870   # SOURCE3 1
-    bond_coeff @bond:i-sh harmonic 88.56 2.560   # SOUECE3 1
-    bond_coeff @bond:i-ss harmonic 86.63 2.571   # SOURCE3 3 0.0065
-    bond_coeff @bond:n1-n1 harmonic 750.98 1.135   # SOURCE1_SOURCE5 78 0.0044
-    bond_coeff @bond:n1-n2 harmonic 494.86 1.230   # SOURCE1_SOURCE5 36 0.0029
-    bond_coeff @bond:n1-n3 harmonic 307.19 1.350   # SOUECE3 1
-    bond_coeff @bond:n1-n4 harmonic 295.75 1.360   # SOUECE3 1
-    bond_coeff @bond:n1-na harmonic 307.19 1.350   # SOUECE3 1
-    bond_coeff @bond:n1-nc harmonic 525.73 1.216   # SOURCE1 38
-    bond_coeff @bond:n1-nd harmonic 525.73 1.216   # SOURCE1 38
-    bond_coeff @bond:n1-ne harmonic 452.52 1.252   # SOURCE2 1
-    bond_coeff @bond:n1-nf harmonic 452.52 1.252   # SOURCE2 1
-    bond_coeff @bond:n1-nh harmonic 319.16 1.340   # SOUECE3 1
-    bond_coeff @bond:n1-no harmonic 254.81 1.400   # SOUECE3 1
-    bond_coeff @bond:n1-o harmonic 298.40 1.277   # SOURCE3 5 0.0438
-    bond_coeff @bond:n1-oh harmonic 272.24 1.300   # SOUECE3 1
-    bond_coeff @bond:n1-os harmonic 261.73 1.310   # SOUECE3 1
-    bond_coeff @bond:n1-p2 harmonic 268.95 1.678   # SOURCE3 2 0.0282
-    bond_coeff @bond:n1-p3 harmonic 284.28 1.660   # SOUECE3 1
-    bond_coeff @bond:n1-p4 harmonic 267.31 1.680   # SOURCE3 0
-    bond_coeff @bond:n1-p5 harmonic 377.36 1.571   # SOURCE1 132
-    bond_coeff @bond:n1-s2 harmonic 681.10 1.449   # SOURCE2 2 0.0010
-    bond_coeff @bond:n1-s harmonic 339.70 1.659   # SOURCE3 6 0.0789
-    bond_coeff @bond:n1-s4 harmonic 349.33 1.650   # SOUECE3 1
-    bond_coeff @bond:n1-s6 harmonic 766.72 1.416   # SOURCE2 2
-    bond_coeff @bond:n1-sh harmonic 396.29 1.610   # SOUECE3 1
-    bond_coeff @bond:n1-ss harmonic 396.29 1.610   # SOUECE3 1
-    bond_coeff @bond:n2-n2 harmonic 425.99 1.267   # SOURCE3_SOURCE5 40 0.0268
-    bond_coeff @bond:n2-n3 harmonic 332.97 1.329   # SOURCE2 1
-    bond_coeff @bond:n2-n4 harmonic 100.13 1.679   # SOURCE3 7 0.3138
-    bond_coeff @bond:n2-na harmonic 287.40 1.368   # SOURCE4_SOURCE5 49 0.0087
-    bond_coeff @bond:n2-nc harmonic 446.98 1.255   # SOURCE1 13
-    bond_coeff @bond:n2-nd harmonic 446.98 1.255   # SOURCE1 13
-    bond_coeff @bond:n2-ne harmonic 418.13 1.271   # SOURCE3_SOURCE5 57 0.0194
-    bond_coeff @bond:n2-nf harmonic 418.13 1.271   # SOURCE3_SOURCE5 27 0.0074
-    bond_coeff @bond:n2-nh harmonic 304.40 1.352   # SOURCE3_SOURCE5 210 0.0159
-    bond_coeff @bond:n2-no harmonic 224.76 1.435   # SOURCE3_SOURCE5 15 0.0628
-    bond_coeff @bond:n2-o harmonic 381.83 1.217   # SOURCE3_SOURCE5 112 0.0102
-    bond_coeff @bond:n2-oh harmonic 192.13 1.391   # SOURCE1_SOURCE5 149 0.0171
-    bond_coeff @bond:n2-os harmonic 184.98 1.401   # SOURCE3_SOURCE5 108 0.0101
-    bond_coeff @bond:n2-p2 harmonic 338.04 1.605   # SOURCE3 35 0.0737
-    bond_coeff @bond:n2-p3 harmonic 208.02 1.764   # SOURCE3 7 0.0374
-    bond_coeff @bond:n2-p4 harmonic 234.05 1.724   # SOUECE3 1
-    bond_coeff @bond:n2-p5 harmonic 344.61 1.599   # SOURCE1 7
-    bond_coeff @bond:n2-pe harmonic 418.07 1.540   # SOURCE3 20 0.1392
-    bond_coeff @bond:n2-pf harmonic 418.07 1.540   # SOURCE3 20
-    bond_coeff @bond:n2-s2 harmonic 491.26 1.544   # SOURCE2_SOURCE5 11 0.0086
-    bond_coeff @bond:n2-s4 harmonic 396.29 1.610   # SOUECE3 1
-    bond_coeff @bond:n2-s harmonic 496.36 1.541   # SOURCE1 37
-    bond_coeff @bond:n2-s6 harmonic 475.70 1.554   # SOURCE4_SOURCE5 16 0.0041
-    bond_coeff @bond:n2-sh harmonic 267.45 1.738   # SOURCE3 5 0.0511
-    bond_coeff @bond:n2-ss harmonic 342.87 1.656   # SOURCE1 36
-    bond_coeff @bond:n3-n3 harmonic 219.29 1.442   # SOURCE1_SOURCE5 48 0.0063
-    bond_coeff @bond:n3-n4 harmonic 228.50 1.430   # SOURCE1_SOURCE5 9 0.0040
-    bond_coeff @bond:n3-na harmonic 236.90 1.420   # SOURCE1 68
-    bond_coeff @bond:n3-nh harmonic 240.71 1.416   # SOURCE1_SOURCE5 66 0.0085
-    bond_coeff @bond:n3-no harmonic 256.88 1.398   # SOURCE3_SOURCE5 19 0.0132
-    bond_coeff @bond:n3-o harmonic 269.04 1.303   # SOURCE3 4 0.1217
-    bond_coeff @bond:n3-oh harmonic 176.15 1.415   # SOURCE1_SOURCE5 17 0.0055
-    bond_coeff @bond:n3-os harmonic 160.59 1.441   # SOURCE1_SOURCE5 84 0.0191
-    bond_coeff @bond:n3-p2 harmonic 275.64 1.670   # SOUECE3 1
-    bond_coeff @bond:n3-p3 harmonic 229.90 1.730   # SOURCE1 40
-    bond_coeff @bond:n3-p4 harmonic 253.83 1.697   # SOURCE1 88
-    bond_coeff @bond:n3-p5 harmonic 275.98 1.670   # SOURCE1_SOURCE5 680 0.0109
-    bond_coeff @bond:n3-py harmonic 256.22 1.694   # SOURCE4_SOURCE5 16 0.0080
-    bond_coeff @bond:n3-s harmonic 228.53 1.792   # SOURCE3 3 0.0178
-    bond_coeff @bond:n3-s4 harmonic 254.85 1.754   # SOURCE3_SOURCE5 15 0.0416
-    bond_coeff @bond:n3-s6 harmonic 326.04 1.672   # SOURCE1_SOURCE5 243 0.0144
-    bond_coeff @bond:n3-sh harmonic 266.66 1.739   # SOURCE3 3 0.0154
-    bond_coeff @bond:n3-ss harmonic 279.14 1.724   # SOURCE3_SOURCE5 25 0.0197
-    bond_coeff @bond:n3-sy harmonic 303.10 1.696   # SOURCE4_SOURCE5 511 0.0083
-    bond_coeff @bond:n4-n4 harmonic 188.86 1.484   # SOURCE3 4 0.0089
-    bond_coeff @bond:n4-na harmonic 224.44 1.435   # SOURCE3 9 0.0390
-    bond_coeff @bond:n4-nh harmonic 201.09 1.466   # SOURCE3 5 0.0108
-    bond_coeff @bond:n4-no harmonic 191.50 1.480   # SOUECE3 1
-    bond_coeff @bond:n4-o harmonic 215.08 1.361   # SOURCE3 3 0.0041
-    bond_coeff @bond:n4-oh harmonic 186.01 1.400   # SOURCE3 3 0.0115
-    bond_coeff @bond:n4-os harmonic 172.30 1.421   # SOURCE3 5 0.0249
-    bond_coeff @bond:n4-p2 harmonic 126.91 1.942   # SOURCE3 10 0.0643
-    bond_coeff @bond:n4-p3 harmonic 149.95 1.880   # SOURCE3 5 0.0146
-    bond_coeff @bond:n4-p4 harmonic 128.26 1.938   # SOURCE3 1
-    bond_coeff @bond:n4-p5 harmonic 172.23 1.830   # SOURCE3 5 0.0087
-    bond_coeff @bond:n4-py harmonic 141.24 1.902   # SOURCE3 4
-    bond_coeff @bond:n4-s harmonic 204.02 1.832   # SOURCE3 3 0.0004
-    bond_coeff @bond:n4-s4 harmonic 139.73 1.972   # SOURCE3 3 0.0198
-    bond_coeff @bond:n4-s6 harmonic 162.90 1.914   # SOURCE3 5 0.0432
-    bond_coeff @bond:n4-sh harmonic 216.47 1.811   # SOURCE3 3 0.0027
-    bond_coeff @bond:n4-ss harmonic 215.86 1.812   # SOURCE3 5 0.0064
-    bond_coeff @bond:na-na harmonic 253.88 1.401   # SOURCE1 40
-    bond_coeff @bond:na-nb harmonic 310.48 1.347   # SOURCE4_SOURCE5 26 0.0093
-    bond_coeff @bond:na-nc harmonic 300.49 1.356   # SOURCE3_SOURCE5 899 0.0083
-    bond_coeff @bond:na-nd harmonic 302.44 1.354   # SOURCE3_SOURCE5 362 0.0113
-    bond_coeff @bond:na-nh harmonic 254.81 1.400   # SOURCE1_SOURCE5 20 0.0066
-    bond_coeff @bond:na-no harmonic 224.76 1.435   # SOURCE3_SOURCE5 16 0.0192
-    bond_coeff @bond:na-o harmonic 347.95 1.239   # SOURCE1_SOURCE5 93 0.0208
-    bond_coeff @bond:na-oh harmonic 191.21 1.393   # SOURCE3_SOURCE5 18 0.0144
-    bond_coeff @bond:na-os harmonic 158.65 1.444   # SOURCE3 45 0.0423
-    bond_coeff @bond:na-p2 harmonic 217.35 1.749   # SOURCE3 11 0.0192
-    bond_coeff @bond:na-p3 harmonic 209.23 1.762   # SOURCE3 8 0.0113
-    bond_coeff @bond:na-p4 harmonic 386.12 1.564   # SOURCE3 5 0.2161
-    bond_coeff @bond:na-p5 harmonic 240.43 1.715   # SOURCE3 11 0.0238
-    bond_coeff @bond:na-pc harmonic 228.54 1.732   # SOURCE3 81 0.0207
-    bond_coeff @bond:na-pd harmonic 228.54 1.732   # SOURCE3 81
-    bond_coeff @bond:na-py harmonic 242.60 1.712   # SOURCE3 2
-    bond_coeff @bond:na-s harmonic 247.08 1.765   # SOURCE3 8 0.0095
-    bond_coeff @bond:na-s4 harmonic 227.88 1.793   # SOURCE3 10 0.0421
-    bond_coeff @bond:na-s6 harmonic 279.89 1.723   # SOURCE3_SOURCE5 15 0.0153
-    bond_coeff @bond:na-sh harmonic 281.31 1.721   # SOURCE3 9 0.0113
-    bond_coeff @bond:na-ss harmonic 271.85 1.732   # SOURCE3_SOURCE5 50 0.0325
-    bond_coeff @bond:na-sy harmonic 276.32 1.727   # SOURCE3 1
-    bond_coeff @bond:nb-nb harmonic 327.23 1.333   # SOURCE1_SOURCE5 98 0.0106
-    bond_coeff @bond:nb-pb harmonic 358.21 1.587   # SOURCE1 162 0.0091
-    bond_coeff @bond:nc-nc harmonic 290.67 1.365   # SOURCE3_SOURCE5 271 0.0065
-    bond_coeff @bond:nc-nd harmonic 374.73 1.299   # SOURCE3_SOURCE5 185 0.0074
-    bond_coeff @bond:nc-os harmonic 185.12 1.401   # SOURCE1_SOURCE5 243 0.0096
-    bond_coeff @bond:nc-ss harmonic 376.65 1.626   # SOURCE1_SOURCE5 114 0.0148
-    bond_coeff @bond:nc-sy harmonic 473.81 1.555   # SOURCE3 2
-    bond_coeff @bond:nd-nd harmonic 290.67 1.365   # SOURCE3_SOURCE5 271 0.0065
-    bond_coeff @bond:nd-os harmonic 185.12 1.401   # SOURCE1_SOURCE5 243 0.0096
-    bond_coeff @bond:nd-ss harmonic 376.65 1.626   # SOURCE1_SOURCE5 114 0.0148
-    bond_coeff @bond:nd-sy harmonic 473.81 1.555   # SOURCE3 2
-    bond_coeff @bond:ne-ne harmonic 235.02 1.422   # SOURCE3_SOURCE5 47 0.0776
-    bond_coeff @bond:ne-nf harmonic 432.27 1.263   # SOURCE4_SOURCE5 78 0.0037
-    bond_coeff @bond:ne-o harmonic 360.78 1.231   # SOURCE3_SOURCE5 55 0.0223
-    bond_coeff @bond:ne-p2 harmonic 387.40 1.563   # SOURCE3 14 0.1325
-    bond_coeff @bond:ne-pe harmonic 242.60 1.712   # SOURCE3 28 0.1076
-    bond_coeff @bond:ne-px harmonic 250.02 1.702   # SOURCE3 11 0.0883
-    bond_coeff @bond:ne-py harmonic 338.14 1.605   # SOURCE4_SOURCE5 94 0.0111
-    bond_coeff @bond:ne-s harmonic 503.04 1.537   # SOURCE3 22 0.1708
-    bond_coeff @bond:ne-sx harmonic 200.62 1.838   # SOURCE3 7 0.1060
-    bond_coeff @bond:ne-sy harmonic 326.04 1.672   # SOURCE3_SOURCE5 49 0.0285
-    bond_coeff @bond:nf-nf harmonic 235.02 1.422   # SOURCE3_SOURCE5 28 0.0146
-    bond_coeff @bond:nf-o harmonic 360.78 1.231   # SOURCE3_SOURCE5 15 0.0138
-    bond_coeff @bond:nf-p2 harmonic 387.40 1.563   # SOURCE3 14
-    bond_coeff @bond:nf-pf harmonic 242.60 1.712   # SOURCE3 28
-    bond_coeff @bond:nf-px harmonic 250.02 1.702   # SOURCE3 11
-    bond_coeff @bond:nf-py harmonic 338.14 1.605   # SOURCE4_SOURCE5 84 0.0113
-    bond_coeff @bond:nf-s harmonic 503.04 1.537   # SOURCE3 22
-    bond_coeff @bond:nf-sx harmonic 200.62 1.838   # SOURCE3 7
-    bond_coeff @bond:nf-sy harmonic 326.04 1.672   # SOURCE3_SOURCE5 42 0.0197
-    bond_coeff @bond:nh-nh harmonic 252.77 1.402   # SOURCE1_SOURCE5 8 0.0109
-    bond_coeff @bond:nh-no harmonic 267.93 1.386   # SOURCE4_SOURCE5 22 0.0046
-    bond_coeff @bond:nh-o harmonic 316.06 1.263   # SOURCE3_SOURCE5 18 0.0143
-    bond_coeff @bond:nh-oh harmonic 175.33 1.416   # SOURCE4_SOURCE5 63 0.0072
-    bond_coeff @bond:nh-os harmonic 175.90 1.415   # SOURCE4_SOURCE5 26 0.0063
-    bond_coeff @bond:nh-p2 harmonic 268.13 1.679   # SOURCE3 17 0.0872
-    bond_coeff @bond:nh-p3 harmonic 229.90 1.730   # SOURCE3 3 0.0016
-    bond_coeff @bond:nh-p4 harmonic 247.02 1.706   # SOURCE3 3 0.0008
-    bond_coeff @bond:nh-p5 harmonic 274.79 1.671   # SOURCE3 3 0.0007
-    bond_coeff @bond:nh-s harmonic 233.85 1.784   # SOURCE3 3 0.0076
-    bond_coeff @bond:nh-s4 harmonic 258.92 1.749   # SOURCE3 3 0.0203
-    bond_coeff @bond:nh-s6 harmonic 301.91 1.698   # SOURCE4_SOURCE5 93 0.0076
-    bond_coeff @bond:nh-sh harmonic 292.49 1.708   # SOURCE3 1
-    bond_coeff @bond:nh-ss harmonic 291.53 1.709   # SOURCE1_SOURCE5 58 0.0020
-    bond_coeff @bond:nh-sy harmonic 287.18 1.714   # SOURCE4_SOURCE5 239 0.0099
-    bond_coeff @bond:n-n1 harmonic 319.16 1.340   # SOUECE3 1
-    bond_coeff @bond:n-n2 harmonic 295.31 1.360   # SOURCE3_SOURCE5 272 0.0114
-    bond_coeff @bond:n-n3 harmonic 250.92 1.404   # SOURCE3_SOURCE5 87 0.0076
-    bond_coeff @bond:n-n4 harmonic 226.87 1.432   # SOURCE3 5 0.0098
-    bond_coeff @bond:n-n harmonic 250.83 1.404   # SOURCE3_SOURCE5 47 0.0125
-    bond_coeff @bond:n-na harmonic 248.27 1.407   # SOURCE3_SOURCE5 56 0.0060
-    bond_coeff @bond:n-nc harmonic 295.87 1.360   # CORR_SOURCE5 121 0.0130
-    bond_coeff @bond:n-nd harmonic 295.87 1.360   # CORR_SOURCE5 121 0.0130
-    bond_coeff @bond:n-nh harmonic 253.32 1.402   # SOURCE4_SOURCE5 51 0.0075
-    bond_coeff @bond:n-no harmonic 208.29 1.456   # SOURCE3 4 0.0327
-    bond_coeff @bond:n-o harmonic 342.80 1.243   # SOURCE3_SOURCE5 16 0.0255
-    bond_coeff @bond:n-oh harmonic 181.83 1.406   # SOURCE3_SOURCE5 119 0.0062
-    bond_coeff @bond:no-no harmonic 65.41 1.824   # SOURCE3 1
-    bond_coeff @bond:no-o harmonic 367.95 1.226   # SOURCE1_SOURCE5 4403 0.0099
-    bond_coeff @bond:no-oh harmonic 181.96 1.406   # SOURCE2 1
-    bond_coeff @bond:no-os harmonic 172.24 1.421   # SOURCE4_SOURCE5 138 0.0070
-    bond_coeff @bond:no-p2 harmonic 224.52 1.738   # SOURCE3 10 0.2231
-    bond_coeff @bond:no-p3 harmonic 165.61 1.844   # SOURCE3 3 0.0005
-    bond_coeff @bond:no-p4 harmonic 154.11 1.870   # SOURCE3 3 0.0006
-    bond_coeff @bond:no-p5 harmonic 170.31 1.834   # SOURCE3 4 0.0020
-    bond_coeff @bond:no-s harmonic 264.31 1.742   # SOURCE3 2
-    bond_coeff @bond:n-os harmonic 180.04 1.409   # SOURCE4_SOURCE5 73 0.0121
-    bond_coeff @bond:no-s4 harmonic 131.30 1.996   # SOURCE3 3 0.0313
-    bond_coeff @bond:no-s6 harmonic 138.28 1.976   # SOURCE3 3 0.0520
-    bond_coeff @bond:no-sh harmonic 220.82 1.804   # SOURCE3 1
-    bond_coeff @bond:no-ss harmonic 206.32 1.828   # SOURCE3 3 0.0244
-    bond_coeff @bond:n-p2 harmonic 227.87 1.733   # SOURCE3 8 0.0217
-    bond_coeff @bond:n-p3 harmonic 204.42 1.770   # SOURCE3 9 0.0118
-    bond_coeff @bond:n-p4 harmonic 227.19 1.734   # SOURCE3 1
-    bond_coeff @bond:n-p5 harmonic 238.92 1.717   # SOURCE4_SOURCE5 25 0.0133
-    bond_coeff @bond:n-pc harmonic 223.19 1.740   # SOURCE3 3 0.0010
-    bond_coeff @bond:n-pd harmonic 223.19 1.740   # SOURCE3 3
-    bond_coeff @bond:n-s harmonic 245.64 1.767   # SOURCE3 3 0.0011
-    bond_coeff @bond:n-s4 harmonic 244.86 1.768   # SOURCE3_SOURCE5 9 0.0163
-    bond_coeff @bond:n-s6 harmonic 283.34 1.719   # SOURCE4_SOURCE5 45 0.0154
-    bond_coeff @bond:n-sh harmonic 275.50 1.728   # SOURCE3 4 0.0128
-    bond_coeff @bond:n-ss harmonic 277.23 1.726   # SOURCE3_SOURCE5 22 0.0103
-    bond_coeff @bond:n-sy harmonic 285.29 1.716   # SOURCE4_SOURCE5 126 0.0086
-    bond_coeff @bond:oh-oh harmonic 123.13 1.469   # SOURCE3 1
-    bond_coeff @bond:oh-os harmonic 129.12 1.456   # SOURCE4_SOURCE5 49 0.0046
-    bond_coeff @bond:oh-p2 harmonic 329.87 1.630   # SOURCE3 8 0.0916
-    bond_coeff @bond:oh-p3 harmonic 285.03 1.677   # SOURCE3 3 0.0148
-    bond_coeff @bond:oh-p4 harmonic 318.66 1.641   # SOURCE3 4 0.0092
-    bond_coeff @bond:oh-p5 harmonic 346.03 1.615   # SOURCE3_SOURCE5 1121 0.0129
-    bond_coeff @bond:oh-py harmonic 344.61 1.616   # SOURCE3_SOURCE5 112 0.0110
-    bond_coeff @bond:oh-s harmonic 219.79 1.812   # SOURCE3 2
-    bond_coeff @bond:oh-s4 harmonic 309.00 1.696   # SOURCE4_SOURCE5 29 0.0100
-    bond_coeff @bond:oh-s6 harmonic 373.26 1.635   # SOURCE3_SOURCE5 193 0.0162
-    bond_coeff @bond:oh-sh harmonic 312.59 1.692   # SOURCE3 2 0.0003
-    bond_coeff @bond:oh-ss harmonic 316.41 1.688   # SOURCE3_SOURCE5 12 0.0167
-    bond_coeff @bond:oh-sy harmonic 356.03 1.650   # SOURCE4_SOURCE5 123 0.0037
-    bond_coeff @bond:o-o harmonic 141.39 1.430   # SOURCE3 2 0.0500
-    bond_coeff @bond:o-oh harmonic 104.37 1.517   # SOURCE3 2
-    bond_coeff @bond:o-os harmonic 109.10 1.504   # SOURCE3 3 0.0117
-    bond_coeff @bond:o-p2 harmonic 492.04 1.508   # SOURCE3 17 0.0306
-    bond_coeff @bond:o-p3 harmonic 480.47 1.515   # SOURCE3 35 0.0297
-    bond_coeff @bond:o-p4 harmonic 498.98 1.504   # SOURCE3_SOURCE5 60 0.0565
-    bond_coeff @bond:o-p5 harmonic 529.55 1.487   # SOURCE1_SOURCE5 1318 0.0133
-    bond_coeff @bond:o-pe harmonic 470.81 1.521   # SOURCE3 20 0.0171
-    bond_coeff @bond:o-pf harmonic 470.81 1.521   # SOURCE3 20
-    bond_coeff @bond:o-px harmonic 499.66 1.504   # SOURCE3_SOURCE5 45 0.0136
-    bond_coeff @bond:o-py harmonic 527.91 1.488   # SOURCE3_SOURCE5 119 0.0072
-    bond_coeff @bond:o-s harmonic 226.13 1.802   # SOURCE3 2
-    bond_coeff @bond:o-s2 harmonic 417.99 1.599   # SOURCE3 3 0.0707
-    bond_coeff @bond:o-s4 harmonic 572.26 1.504   # SOURCE1_SOURCE5 137 0.0127
-    bond_coeff @bond:o-s6 harmonic 683.03 1.453   # SOURCE1_SOURCE5 2456 0.0105
-    bond_coeff @bond:o-sh harmonic 410.02 1.605   # SOURCE3 2
-    bond_coeff @bond:os-os harmonic 124.74 1.465   # SOURCE1_SOURCE5 69 0.0090
-    bond_coeff @bond:os-p2 harmonic 396.10 1.573   # SOURCE1 16
-    bond_coeff @bond:os-p3 harmonic 287.31 1.674   # SOURCE3_SOURCE5 22 0.0105
-    bond_coeff @bond:os-p4 harmonic 323.70 1.636   # SOURCE3 4 0.0057
-    bond_coeff @bond:os-p5 harmonic 346.25 1.615   # SOURCE1_SOURCE5 1200 0.0218
-    bond_coeff @bond:os-py harmonic 342.10 1.619   # SOURCE3_SOURCE5 68 0.0106
-    bond_coeff @bond:os-s harmonic 227.43 1.800   # SOURCE3 3 0.0052
-    bond_coeff @bond:o-ss harmonic 567.21 1.507   # SOURCE3_SOURCE5 22 0.0235
-    bond_coeff @bond:os-s4 harmonic 312.40 1.692   # SOURCE3_SOURCE5 25 0.0189
-    bond_coeff @bond:os-s6 harmonic 387.79 1.623   # SOURCE1_SOURCE5 242 0.0147
-    bond_coeff @bond:os-sh harmonic 333.31 1.671   # SOURCE3 3 0.0106
-    bond_coeff @bond:os-ss harmonic 301.43 1.704   # SOURCE3 9 0.0277
-    bond_coeff @bond:os-sy harmonic 306.02 1.699   # SOURCE3 1
-    bond_coeff @bond:o-sx harmonic 555.55 1.513   # SOURCE3_SOURCE5 136 0.0072
-    bond_coeff @bond:o-sy harmonic 653.16 1.466   # SOURCE3_SOURCE5 2007 0.0061
-    bond_coeff @bond:p2-p2 harmonic 307.63 1.786   # SOURCE3 25 0.3488
-    bond_coeff @bond:p2-p3 harmonic 118.00 2.152   # SOURCE3 9 0.1777
-    bond_coeff @bond:p2-p4 harmonic 110.68 2.179   # SOUECE3 1
-    bond_coeff @bond:p2-p5 harmonic 110.42 2.180   # SOUECE3 1
-    bond_coeff @bond:p2-pe harmonic 244.92 1.867   # SOURCE3 16 0.3571
-    bond_coeff @bond:p2-pf harmonic 244.92 1.867   # SOURCE3 16
-    bond_coeff @bond:p2-s harmonic 375.05 1.772   # SOURCE3 26 0.3014
-    bond_coeff @bond:p2-s4 harmonic 126.27 2.190   # SOUECE3 1
-    bond_coeff @bond:p2-s6 harmonic 129.28 2.180   # SOUECE3 1
-    bond_coeff @bond:p2-sh harmonic 217.02 1.971   # SOURCE3 10 0.2829
-    bond_coeff @bond:p2-ss harmonic 219.87 1.966   # SOURCE3 10 0.2739
-    bond_coeff @bond:p3-p3 harmonic 101.97 2.214   # SOURCE1 41
-    bond_coeff @bond:p3-p4 harmonic 101.50 2.216   # SOURCE3 3 0.0011
-    bond_coeff @bond:p3-p5 harmonic 102.21 2.213   # SOURCE3 9 0.0265
-    bond_coeff @bond:p3-s harmonic 168.70 2.070   # SOUECE3 1
-    bond_coeff @bond:p3-s4 harmonic 161.75 2.087   # SOURCE3 8 0.2235
-    bond_coeff @bond:p3-s6 harmonic 165.79 2.077   # SOURCE3 11 0.1420
-    bond_coeff @bond:p3-sh harmonic 144.95 2.132   # SOURCE3 3 0.0078
-    bond_coeff @bond:p3-ss harmonic 148.86 2.121   # SOURCE3 3 0.0059
-    bond_coeff @bond:p4-p4 harmonic 157.68 2.034   # SOURCE1 1
-    bond_coeff @bond:p4-p5 harmonic 96.70 2.237   # SOUECE3 1
-    bond_coeff @bond:p4-s harmonic 140.16 2.146   # SOURCE3 5 0.0601
-    bond_coeff @bond:p4-s4 harmonic 109.64 2.251   # SOUECE3 1
-    bond_coeff @bond:p4-s6 harmonic 105.24 2.269   # SOUECE3 1
-    bond_coeff @bond:p4-sh harmonic 151.04 2.115   # SOURCE3 4 0.0008
-    bond_coeff @bond:p4-ss harmonic 155.14 2.104   # SOURCE3 4 0.0044
-    bond_coeff @bond:p5-p5 harmonic 149.95 2.054   # SOURCE1 1
-    bond_coeff @bond:p5-s harmonic 239.16 1.934   # SOURCE1_SOURCE5 173 0.0138
-    bond_coeff @bond:p5-s4 harmonic 181.84 2.040   # SOUECE3 1
-    bond_coeff @bond:p5-s6 harmonic 181.84 2.040   # SOUECE3 1
-    bond_coeff @bond:p5-sh harmonic 163.76 2.082   # SOURCE3 3 0.0035
-    bond_coeff @bond:p5-ss harmonic 150.09 2.118   # SOURCE4_SOURCE5 70 0.0117
-    bond_coeff @bond:pe-pe harmonic 136.46 2.092   # SOURCE3 7 0.1369
-    bond_coeff @bond:pe-pf harmonic 149.57 2.055   # SOURCE3 1
-    bond_coeff @bond:pe-px harmonic 169.76 2.005   # SOURCE3 12 0.2609
-    bond_coeff @bond:pe-py harmonic 161.32 2.025   # SOURCE3 12 0.2617
-    bond_coeff @bond:pe-s harmonic 390.65 1.758   # SOURCE3 31 0.3197
-    bond_coeff @bond:pe-sx harmonic 133.00 2.168   # SOURCE3 9 0.1743
-    bond_coeff @bond:pe-sy harmonic 119.67 2.213   # SOURCE3 6 0.0127
-    bond_coeff @bond:pf-pf harmonic 136.46 2.092   # SOURCE3 7
-    bond_coeff @bond:pf-px harmonic 169.76 2.005   # SOURCE3 12
-    bond_coeff @bond:pf-py harmonic 161.32 2.025   # SOURCE3 12
-    bond_coeff @bond:pf-s harmonic 390.65 1.758   # SOURCE3 31
-    bond_coeff @bond:pf-sx harmonic 133.00 2.168   # SOURCE3 9
-    bond_coeff @bond:pf-sy harmonic 119.67 2.213   # SOURCE3 6
-    bond_coeff @bond:px-py harmonic 105.60 2.199   # SOURCE3 5 0.0238
-    bond_coeff @bond:px-sx harmonic 111.92 2.242   # SOURCE3 3 0.0119
-    bond_coeff @bond:px-sy harmonic 110.14 2.249   # SOURCE3 3 0.0272
-    bond_coeff @bond:py-py harmonic 108.87 2.186   # SOURCE3 8 0.0132
-    bond_coeff @bond:py-sx harmonic 107.66 2.259   # SOURCE3 7 0.0603
-    bond_coeff @bond:py-sy harmonic 128.67 2.182   # SOURCE3 5 0.0047
-    bond_coeff @bond:s4-s4 harmonic 243.62 2.080   # SOUECE3 1
-    bond_coeff @bond:s4-s6 harmonic 243.62 2.080   # SOUECE3 1
-    bond_coeff @bond:s4-sh harmonic 196.89 2.168   # SOURCE3 3 0.0227
-    bond_coeff @bond:s4-ss harmonic 197.83 2.166   # SOURCE3 5 0.0247
-    bond_coeff @bond:s6-s6 harmonic 243.62 2.080   # SOUECE3 1
-    bond_coeff @bond:s6-sh harmonic 227.44 2.108   # SOURCE3 3 0.0144
-    bond_coeff @bond:s6-ss harmonic 221.98 2.118   # SOURCE3 5 0.0209
-    bond_coeff @bond:sh-sh harmonic 257.31 2.058   # SOURCE2 1
-    bond_coeff @bond:sh-ss harmonic 251.60 2.067   # SOURCE3 3 0.0029
-    bond_coeff @bond:s-s harmonic 276.08 2.030   # SOURCE3 1
-    bond_coeff @bond:s-s2 harmonic 391.11 1.897   # SOURCE1 5
-    bond_coeff @bond:s-s4 harmonic 246.05 2.076   # SOURCE3 4 0.0345
-    bond_coeff @bond:s-s6 harmonic 270.56 2.038   # SOURCE3 3 0.0311
-    bond_coeff @bond:s-sh harmonic 226.34 2.110   # SOURCE3 2
-    bond_coeff @bond:s-ss harmonic 238.28 2.089   # SOURCE3 1
-    bond_coeff @bond:ss-ss harmonic 248.01 2.073   # SOURCE1_SOURCE5 457 0.0074
-    bond_coeff @bond:sx-sx harmonic 119.03 2.391   # SOURCE3 3 0.0185
-    bond_coeff @bond:sx-sy harmonic 160.84 2.255   # SOURCE3 5 0.0737
-    bond_coeff @bond:sy-sy harmonic 162.69 2.250   # SOURCE3 3 0.0289
-    bond_coeff @bond:br-cd harmonic 172.53 1.885   # SOURCE4_SOURCE5 89 0.0082
-    bond_coeff @bond:c1-cf harmonic 518.69 1.315   # SOURCE4 6
-    bond_coeff @bond:cd-f harmonic 364.99 1.341   # SOURCE4_SOURCE5 46 0.0041
-    bond_coeff @bond:cd-n4 harmonic 236.72 1.493   # SOURCE4 7
-    bond_coeff @bond:cd-nf harmonic 356.61 1.379   # SOURCE4_SOURCE5 52 0.0115
-    bond_coeff @bond:cd-no harmonic 296.62 1.429   # SOURCE4_SOURCE5 253 0.0081
-    bond_coeff @bond:cd-sh harmonic 223.28 1.769   # SOURCE4_SOURCE5 14 0.0031
-    bond_coeff @bond:cd-sx harmonic 198.26 1.811   # SOURCE4_SOURCE5 28 0.0024
-    bond_coeff @bond:cc-cy harmonic 259.34 1.505   # SOURCE4_SOURCE5 11 0.0006
-    bond_coeff @bond:cf-cl harmonic 174.72 1.764   # SOURCE4_SOURCE5 66 0.0129
-    bond_coeff @bond:cf-cx harmonic 261.83 1.502   # SOURCE4_SOURCE5 26 0.0077
-    bond_coeff @bond:cf-cy harmonic 250.06 1.516   # SOURCE4_SOURCE5 36 0.0052
-    bond_coeff @bond:cf-na harmonic 305.30 1.421   # SOURCE4_SOURCE5 6 0.0049
-    bond_coeff @bond:cf-ss harmonic 215.60 1.781   # SOURCE4_SOURCE5 46 0.0106
-    bond_coeff @bond:cq-na harmonic 349.52 1.384   # SOURCE4 7
-    bond_coeff @bond:cq-nb harmonic 414.72 1.339   # SOURCE4_SOURCE5 120 0.0071
-    bond_coeff @bond:cl-py harmonic 152.76 2.045   # SOURCE5 45 0.0072
-    bond_coeff @bond:f-py harmonic 456.16 1.577   # SOURCE5 25 0.0035
-    bond_coeff @bond:py-s harmonic 215.89 1.973   # SOURCE5 17 0.0159
-    bond_coeff @bond:cy-nh harmonic 251.08 1.476   # SOURCE5 16 0.0050
-    bond_coeff @bond:cy-hx harmonic 386.49 1.091   # SOURCE5 13 0.0007
-    bond_coeff @bond:br-ce harmonic 163.42 1.905   # SOURCE5 12 0.0099
-    bond_coeff @bond:cc-i harmonic 110.60 2.120   # SOURCE5 11 0.0086
-    bond_coeff @bond:cy-n4 harmonic 214.44 1.522   # SOURCE5 11 0.0076
-    bond_coeff @bond:cy-p3 harmonic 146.83 1.908   # SOURCE5 10 0.0056
-    bond_coeff @bond:cy-na harmonic 279.03 1.446   # SOURCE5 8 0.0049
-    bond_coeff @bond:cx-n4 harmonic 234.29 1.496   # SOURCE5 9 0.0009
-    bond_coeff @bond:ne-s4 harmonic 338.65 1.660   # SOURCE5 6 0.0027
-    bond_coeff @bond:cv-ss harmonic 228.75 1.761   # SOURCE5 8 0.0086
-    bond_coeff @bond:cy-no harmonic 216.62 1.519   # SOURCE5 7 0.0035
-    bond_coeff @bond:ce-cv harmonic 436.82 1.360   # SOURCE5 6 0.0111
-    bond_coeff @bond:cd-i harmonic 111.95 2.115   # SOURCE5 7 0.0138
-    bond_coeff @bond:cy-s4 harmonic 149.47 1.913   # SOURCE5 5 0.0068
-    bond_coeff @bond:n2-sy harmonic 491.42 1.544   # SOURCE5 7 0.0042
-    bond_coeff @bond:cc-s6 harmonic 196.41 1.814   # SOURCE5 6 0.0108
-    bond_coeff @bond:i-s2 harmonic 48.08 2.883   # SOURCE5 5 0.0165
-    bond_coeff @bond:br-cy harmonic 144.56 1.951   # SOURCE5 5 0.0056
-    bond_coeff @bond:br-cf harmonic 163.42 1.905   # SOURCE5 12 0.0099
-    bond_coeff @bond:nf-s4 harmonic 338.65 1.660   # SOURCE5 6 0.0027
-    bond_coeff @bond:cf-cv harmonic 436.82 1.360   # SOURCE5 6 0.0111
-    bond_coeff @bond:cd-s6 harmonic 196.41 1.814   # SOURCE5 6 0.0108
-    bond_coeff @bond:ss-sy harmonic 177.36 2.212   # SOURCE5 4 0.0105
-    bond_coeff @bond:h5-ce harmonic 390.52 1.089   # SOURCE5 4 0.0006
-    bond_coeff @bond:h5-cf harmonic 390.52 1.089   # SOURCE5 4 0.0006
-    bond_coeff @bond:ce-s4 harmonic 226.75 1.764   # SOURCE5 4 0.0087
-    bond_coeff @bond:cf-s4 harmonic 226.69 1.764   # SOURCE5 4 0.0087
-    bond_coeff @bond:cy-py harmonic 136.02 1.937   # SOURCE5 4 0.0000
-    bond_coeff @bond:cd-o harmonic 649.55 1.219   # SOURCE5 4 0.0015
-    bond_coeff @bond:ne-s6 harmonic 412.23 1.598   # SOURCE5 3 0.0054
-    bond_coeff @bond:nf-s6 harmonic 412.23 1.598   # SOURCE5 3 0.0054
-    bond_coeff @bond:ce-no harmonic 262.66 1.463   # SOURCE5 3 0.0129
-    bond_coeff @bond:cf-no harmonic 262.66 1.463   # SOURCE5 3 0.0129
-  } # (end of bond_coeffs)
-
-  write_once("Data Bonds By Type") {
-    @bond:ow-hw @atom:ow @atom:hw
-    @bond:hw-hw @atom:hw @atom:hw
-    @bond:br-br @atom:br @atom:br
-    @bond:br-c1 @atom:br @atom:c1
-    @bond:br-c2 @atom:br @atom:c2
-    @bond:br-c @atom:br @atom:c
-    @bond:br-c3 @atom:br @atom:c3
-    @bond:br-ca @atom:br @atom:ca
-    @bond:br-cc @atom:br @atom:cc
-    @bond:br-cx @atom:br @atom:cx
-    @bond:br-n1 @atom:br @atom:n1
-    @bond:br-n2 @atom:br @atom:n2
-    @bond:br-n @atom:br @atom:n
-    @bond:br-n3 @atom:br @atom:n3
-    @bond:br-n4 @atom:br @atom:n4
-    @bond:br-na @atom:br @atom:na
-    @bond:br-nh @atom:br @atom:nh
-    @bond:br-no @atom:br @atom:no
-    @bond:br-o @atom:br @atom:o
-    @bond:br-oh @atom:br @atom:oh
-    @bond:br-os @atom:br @atom:os
-    @bond:br-p2 @atom:br @atom:p2
-    @bond:br-p3 @atom:br @atom:p3
-    @bond:br-p4 @atom:br @atom:p4
-    @bond:br-p5 @atom:br @atom:p5
-    @bond:br-s @atom:br @atom:s
-    @bond:br-s4 @atom:br @atom:s4
-    @bond:br-s6 @atom:br @atom:s6
-    @bond:br-sh @atom:br @atom:sh
-    @bond:br-ss @atom:br @atom:ss
-    @bond:c1-c1 @atom:c1 @atom:c1
-    @bond:c1-c2 @atom:c1 @atom:c2
-    @bond:c1-c3 @atom:c1 @atom:c3
-    @bond:c1-ca @atom:c1 @atom:ca
-    @bond:c1-ce @atom:c1 @atom:ce
-    @bond:c1-cg @atom:c1 @atom:cg
-    @bond:c1-ch @atom:c1 @atom:ch
-    @bond:c1-cl @atom:c1 @atom:cl
-    @bond:c1-cx @atom:c1 @atom:cx
-    @bond:c1-f @atom:c1 @atom:f
-    @bond:c1-ha @atom:c1 @atom:ha
-    @bond:c1-hc @atom:c1 @atom:hc
-    @bond:c1-i @atom:c1 @atom:i
-    @bond:c1-n1 @atom:c1 @atom:n1
-    @bond:c1-n2 @atom:c1 @atom:n2
-    @bond:c1-n3 @atom:c1 @atom:n3
-    @bond:c1-n4 @atom:c1 @atom:n4
-    @bond:c1-n @atom:c1 @atom:n
-    @bond:c1-na @atom:c1 @atom:na
-    @bond:c1-ne @atom:c1 @atom:ne
-    @bond:c1-nf @atom:c1 @atom:nf
-    @bond:c1-nh @atom:c1 @atom:nh
-    @bond:c1-no @atom:c1 @atom:no
-    @bond:c1-o @atom:c1 @atom:o
-    @bond:c1-oh @atom:c1 @atom:oh
-    @bond:c1-os @atom:c1 @atom:os
-    @bond:c1-p2 @atom:c1 @atom:p2
-    @bond:c1-p3 @atom:c1 @atom:p3
-    @bond:c1-p4 @atom:c1 @atom:p4
-    @bond:c1-p5 @atom:c1 @atom:p5
-    @bond:c1-s2 @atom:c1 @atom:s2
-    @bond:c1-s @atom:c1 @atom:s
-    @bond:c1-s4 @atom:c1 @atom:s4
-    @bond:c1-s6 @atom:c1 @atom:s6
-    @bond:c1-sh @atom:c1 @atom:sh
-    @bond:c1-ss @atom:c1 @atom:ss
-    @bond:c2-c2 @atom:c2 @atom:c2
-    @bond:c2-c3 @atom:c2 @atom:c3
-    @bond:c2-ca @atom:c2 @atom:ca
-    @bond:c2-cc @atom:c2 @atom:cc
-    @bond:c2-cd @atom:c2 @atom:cd
-    @bond:c2-ce @atom:c2 @atom:ce
-    @bond:c2-cf @atom:c2 @atom:cf
-    @bond:c2-cl @atom:c2 @atom:cl
-    @bond:c2-cu @atom:c2 @atom:cu
-    @bond:c2-cx @atom:c2 @atom:cx
-    @bond:c2-cy @atom:c2 @atom:cy
-    @bond:c2-f @atom:c2 @atom:f
-    @bond:c2-h4 @atom:c2 @atom:h4
-    @bond:c2-h5 @atom:c2 @atom:h5
-    @bond:c2-ha @atom:c2 @atom:ha
-    @bond:c2-hc @atom:c2 @atom:hc
-    @bond:c2-hx @atom:c2 @atom:hx
-    @bond:c2-i @atom:c2 @atom:i
-    @bond:c2-n1 @atom:c2 @atom:n1
-    @bond:c2-n2 @atom:c2 @atom:n2
-    @bond:c2-n3 @atom:c2 @atom:n3
-    @bond:c2-n @atom:c2 @atom:n
-    @bond:c2-n4 @atom:c2 @atom:n4
-    @bond:c2-na @atom:c2 @atom:na
-    @bond:c2-nc @atom:c2 @atom:nc
-    @bond:c2-nd @atom:c2 @atom:nd
-    @bond:c2-ne @atom:c2 @atom:ne
-    @bond:c2-nf @atom:c2 @atom:nf
-    @bond:c2-nh @atom:c2 @atom:nh
-    @bond:c2-no @atom:c2 @atom:no
-    @bond:c2-o @atom:c2 @atom:o
-    @bond:c2-oh @atom:c2 @atom:oh
-    @bond:c2-os @atom:c2 @atom:os
-    @bond:c2-p2 @atom:c2 @atom:p2
-    @bond:c2-p3 @atom:c2 @atom:p3
-    @bond:c2-p4 @atom:c2 @atom:p4
-    @bond:c2-p5 @atom:c2 @atom:p5
-    @bond:c2-pe @atom:c2 @atom:pe
-    @bond:c2-pf @atom:c2 @atom:pf
-    @bond:c2-s2 @atom:c2 @atom:s2
-    @bond:c2-s @atom:c2 @atom:s
-    @bond:c2-s4 @atom:c2 @atom:s4
-    @bond:c2-s6 @atom:c2 @atom:s6
-    @bond:c2-sh @atom:c2 @atom:sh
-    @bond:c2-ss @atom:c2 @atom:ss
-    @bond:c3-c3 @atom:c3 @atom:c3
-    @bond:c3-ca @atom:c3 @atom:ca
-    @bond:c3-cc @atom:c3 @atom:cc
-    @bond:c3-cd @atom:c3 @atom:cd
-    @bond:c3-ce @atom:c3 @atom:ce
-    @bond:c3-cf @atom:c3 @atom:cf
-    @bond:c3-cl @atom:c3 @atom:cl
-    @bond:c3-cu @atom:c3 @atom:cu
-    @bond:c3-cv @atom:c3 @atom:cv
-    @bond:c3-cx @atom:c3 @atom:cx
-    @bond:c3-cy @atom:c3 @atom:cy
-    @bond:c3-f @atom:c3 @atom:f
-    @bond:c3-h1 @atom:c3 @atom:h1
-    @bond:c3-h2 @atom:c3 @atom:h2
-    @bond:c3-h3 @atom:c3 @atom:h3
-    @bond:c3-hc @atom:c3 @atom:hc
-    @bond:c3-hx @atom:c3 @atom:hx
-    @bond:c3-i @atom:c3 @atom:i
-    @bond:c3-n1 @atom:c3 @atom:n1
-    @bond:c3-n2 @atom:c3 @atom:n2
-    @bond:c3-n @atom:c3 @atom:n
-    @bond:c3-n3 @atom:c3 @atom:n3
-    @bond:c3-n4 @atom:c3 @atom:n4
-    @bond:c3-na @atom:c3 @atom:na
-    @bond:c3-nc @atom:c3 @atom:nc
-    @bond:c3-nd @atom:c3 @atom:nd
-    @bond:c3-nh @atom:c3 @atom:nh
-    @bond:c3-no @atom:c3 @atom:no
-    @bond:c3-o @atom:c3 @atom:o
-    @bond:c3-oh @atom:c3 @atom:oh
-    @bond:c3-os @atom:c3 @atom:os
-    @bond:c3-p2 @atom:c3 @atom:p2
-    @bond:c3-p3 @atom:c3 @atom:p3
-    @bond:c3-p4 @atom:c3 @atom:p4
-    @bond:c3-p5 @atom:c3 @atom:p5
-    @bond:c3-px @atom:c3 @atom:px
-    @bond:c3-py @atom:c3 @atom:py
-    @bond:c3-s @atom:c3 @atom:s
-    @bond:c3-s4 @atom:c3 @atom:s4
-    @bond:c3-s6 @atom:c3 @atom:s6
-    @bond:c3-sh @atom:c3 @atom:sh
-    @bond:c3-ss @atom:c3 @atom:ss
-    @bond:c3-sx @atom:c3 @atom:sx
-    @bond:c3-sy @atom:c3 @atom:sy
-    @bond:ca-ca @atom:ca @atom:ca
-    @bond:ca-cc @atom:ca @atom:cc
-    @bond:ca-cd @atom:ca @atom:cd
-    @bond:ca-ce @atom:ca @atom:ce
-    @bond:ca-cf @atom:ca @atom:cf
-    @bond:ca-cg @atom:ca @atom:cg
-    @bond:ca-ch @atom:ca @atom:ch
-    @bond:ca-cl @atom:ca @atom:cl
-    @bond:ca-cp @atom:ca @atom:cp
-    @bond:ca-cq @atom:ca @atom:cq
-    @bond:ca-cx @atom:ca @atom:cx
-    @bond:ca-cy @atom:ca @atom:cy
-    @bond:ca-f @atom:ca @atom:f
-    @bond:ca-h4 @atom:ca @atom:h4
-    @bond:ca-h5 @atom:ca @atom:h5
-    @bond:ca-ha @atom:ca @atom:ha
-    @bond:ca-i @atom:ca @atom:i
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-    @bond:nd-os @atom:nd @atom:os
-    @bond:nd-ss @atom:nd @atom:ss
-    @bond:nd-sy @atom:nd @atom:sy
-    @bond:ne-ne @atom:ne @atom:ne
-    @bond:ne-nf @atom:ne @atom:nf
-    @bond:ne-o @atom:ne @atom:o
-    @bond:ne-p2 @atom:ne @atom:p2
-    @bond:ne-pe @atom:ne @atom:pe
-    @bond:ne-px @atom:ne @atom:px
-    @bond:ne-py @atom:ne @atom:py
-    @bond:ne-s @atom:ne @atom:s
-    @bond:ne-sx @atom:ne @atom:sx
-    @bond:ne-sy @atom:ne @atom:sy
-    @bond:nf-nf @atom:nf @atom:nf
-    @bond:nf-o @atom:nf @atom:o
-    @bond:nf-p2 @atom:nf @atom:p2
-    @bond:nf-pf @atom:nf @atom:pf
-    @bond:nf-px @atom:nf @atom:px
-    @bond:nf-py @atom:nf @atom:py
-    @bond:nf-s @atom:nf @atom:s
-    @bond:nf-sx @atom:nf @atom:sx
-    @bond:nf-sy @atom:nf @atom:sy
-    @bond:nh-nh @atom:nh @atom:nh
-    @bond:nh-no @atom:nh @atom:no
-    @bond:nh-o @atom:nh @atom:o
-    @bond:nh-oh @atom:nh @atom:oh
-    @bond:nh-os @atom:nh @atom:os
-    @bond:nh-p2 @atom:nh @atom:p2
-    @bond:nh-p3 @atom:nh @atom:p3
-    @bond:nh-p4 @atom:nh @atom:p4
-    @bond:nh-p5 @atom:nh @atom:p5
-    @bond:nh-s @atom:nh @atom:s
-    @bond:nh-s4 @atom:nh @atom:s4
-    @bond:nh-s6 @atom:nh @atom:s6
-    @bond:nh-sh @atom:nh @atom:sh
-    @bond:nh-ss @atom:nh @atom:ss
-    @bond:nh-sy @atom:nh @atom:sy
-    @bond:n-n1 @atom:n @atom:n1
-    @bond:n-n2 @atom:n @atom:n2
-    @bond:n-n3 @atom:n @atom:n3
-    @bond:n-n4 @atom:n @atom:n4
-    @bond:n-n @atom:n @atom:n
-    @bond:n-na @atom:n @atom:na
-    @bond:n-nc @atom:n @atom:nc
-    @bond:n-nd @atom:n @atom:nd
-    @bond:n-nh @atom:n @atom:nh
-    @bond:n-no @atom:n @atom:no
-    @bond:n-o @atom:n @atom:o
-    @bond:n-oh @atom:n @atom:oh
-    @bond:no-no @atom:no @atom:no
-    @bond:no-o @atom:no @atom:o
-    @bond:no-oh @atom:no @atom:oh
-    @bond:no-os @atom:no @atom:os
-    @bond:no-p2 @atom:no @atom:p2
-    @bond:no-p3 @atom:no @atom:p3
-    @bond:no-p4 @atom:no @atom:p4
-    @bond:no-p5 @atom:no @atom:p5
-    @bond:no-s @atom:no @atom:s
-    @bond:n-os @atom:n @atom:os
-    @bond:no-s4 @atom:no @atom:s4
-    @bond:no-s6 @atom:no @atom:s6
-    @bond:no-sh @atom:no @atom:sh
-    @bond:no-ss @atom:no @atom:ss
-    @bond:n-p2 @atom:n @atom:p2
-    @bond:n-p3 @atom:n @atom:p3
-    @bond:n-p4 @atom:n @atom:p4
-    @bond:n-p5 @atom:n @atom:p5
-    @bond:n-pc @atom:n @atom:pc
-    @bond:n-pd @atom:n @atom:pd
-    @bond:n-s @atom:n @atom:s
-    @bond:n-s4 @atom:n @atom:s4
-    @bond:n-s6 @atom:n @atom:s6
-    @bond:n-sh @atom:n @atom:sh
-    @bond:n-ss @atom:n @atom:ss
-    @bond:n-sy @atom:n @atom:sy
-    @bond:oh-oh @atom:oh @atom:oh
-    @bond:oh-os @atom:oh @atom:os
-    @bond:oh-p2 @atom:oh @atom:p2
-    @bond:oh-p3 @atom:oh @atom:p3
-    @bond:oh-p4 @atom:oh @atom:p4
-    @bond:oh-p5 @atom:oh @atom:p5
-    @bond:oh-py @atom:oh @atom:py
-    @bond:oh-s @atom:oh @atom:s
-    @bond:oh-s4 @atom:oh @atom:s4
-    @bond:oh-s6 @atom:oh @atom:s6
-    @bond:oh-sh @atom:oh @atom:sh
-    @bond:oh-ss @atom:oh @atom:ss
-    @bond:oh-sy @atom:oh @atom:sy
-    @bond:o-o @atom:o @atom:o
-    @bond:o-oh @atom:o @atom:oh
-    @bond:o-os @atom:o @atom:os
-    @bond:o-p2 @atom:o @atom:p2
-    @bond:o-p3 @atom:o @atom:p3
-    @bond:o-p4 @atom:o @atom:p4
-    @bond:o-p5 @atom:o @atom:p5
-    @bond:o-pe @atom:o @atom:pe
-    @bond:o-pf @atom:o @atom:pf
-    @bond:o-px @atom:o @atom:px
-    @bond:o-py @atom:o @atom:py
-    @bond:o-s @atom:o @atom:s
-    @bond:o-s2 @atom:o @atom:s2
-    @bond:o-s4 @atom:o @atom:s4
-    @bond:o-s6 @atom:o @atom:s6
-    @bond:o-sh @atom:o @atom:sh
-    @bond:os-os @atom:os @atom:os
-    @bond:os-p2 @atom:os @atom:p2
-    @bond:os-p3 @atom:os @atom:p3
-    @bond:os-p4 @atom:os @atom:p4
-    @bond:os-p5 @atom:os @atom:p5
-    @bond:os-py @atom:os @atom:py
-    @bond:os-s @atom:os @atom:s
-    @bond:o-ss @atom:o @atom:ss
-    @bond:os-s4 @atom:os @atom:s4
-    @bond:os-s6 @atom:os @atom:s6
-    @bond:os-sh @atom:os @atom:sh
-    @bond:os-ss @atom:os @atom:ss
-    @bond:os-sy @atom:os @atom:sy
-    @bond:o-sx @atom:o @atom:sx
-    @bond:o-sy @atom:o @atom:sy
-    @bond:p2-p2 @atom:p2 @atom:p2
-    @bond:p2-p3 @atom:p2 @atom:p3
-    @bond:p2-p4 @atom:p2 @atom:p4
-    @bond:p2-p5 @atom:p2 @atom:p5
-    @bond:p2-pe @atom:p2 @atom:pe
-    @bond:p2-pf @atom:p2 @atom:pf
-    @bond:p2-s @atom:p2 @atom:s
-    @bond:p2-s4 @atom:p2 @atom:s4
-    @bond:p2-s6 @atom:p2 @atom:s6
-    @bond:p2-sh @atom:p2 @atom:sh
-    @bond:p2-ss @atom:p2 @atom:ss
-    @bond:p3-p3 @atom:p3 @atom:p3
-    @bond:p3-p4 @atom:p3 @atom:p4
-    @bond:p3-p5 @atom:p3 @atom:p5
-    @bond:p3-s @atom:p3 @atom:s
-    @bond:p3-s4 @atom:p3 @atom:s4
-    @bond:p3-s6 @atom:p3 @atom:s6
-    @bond:p3-sh @atom:p3 @atom:sh
-    @bond:p3-ss @atom:p3 @atom:ss
-    @bond:p4-p4 @atom:p4 @atom:p4
-    @bond:p4-p5 @atom:p4 @atom:p5
-    @bond:p4-s @atom:p4 @atom:s
-    @bond:p4-s4 @atom:p4 @atom:s4
-    @bond:p4-s6 @atom:p4 @atom:s6
-    @bond:p4-sh @atom:p4 @atom:sh
-    @bond:p4-ss @atom:p4 @atom:ss
-    @bond:p5-p5 @atom:p5 @atom:p5
-    @bond:p5-s @atom:p5 @atom:s
-    @bond:p5-s4 @atom:p5 @atom:s4
-    @bond:p5-s6 @atom:p5 @atom:s6
-    @bond:p5-sh @atom:p5 @atom:sh
-    @bond:p5-ss @atom:p5 @atom:ss
-    @bond:pe-pe @atom:pe @atom:pe
-    @bond:pe-pf @atom:pe @atom:pf
-    @bond:pe-px @atom:pe @atom:px
-    @bond:pe-py @atom:pe @atom:py
-    @bond:pe-s @atom:pe @atom:s
-    @bond:pe-sx @atom:pe @atom:sx
-    @bond:pe-sy @atom:pe @atom:sy
-    @bond:pf-pf @atom:pf @atom:pf
-    @bond:pf-px @atom:pf @atom:px
-    @bond:pf-py @atom:pf @atom:py
-    @bond:pf-s @atom:pf @atom:s
-    @bond:pf-sx @atom:pf @atom:sx
-    @bond:pf-sy @atom:pf @atom:sy
-    @bond:px-py @atom:px @atom:py
-    @bond:px-sx @atom:px @atom:sx
-    @bond:px-sy @atom:px @atom:sy
-    @bond:py-py @atom:py @atom:py
-    @bond:py-sx @atom:py @atom:sx
-    @bond:py-sy @atom:py @atom:sy
-    @bond:s4-s4 @atom:s4 @atom:s4
-    @bond:s4-s6 @atom:s4 @atom:s6
-    @bond:s4-sh @atom:s4 @atom:sh
-    @bond:s4-ss @atom:s4 @atom:ss
-    @bond:s6-s6 @atom:s6 @atom:s6
-    @bond:s6-sh @atom:s6 @atom:sh
-    @bond:s6-ss @atom:s6 @atom:ss
-    @bond:sh-sh @atom:sh @atom:sh
-    @bond:sh-ss @atom:sh @atom:ss
-    @bond:s-s @atom:s @atom:s
-    @bond:s-s2 @atom:s @atom:s2
-    @bond:s-s4 @atom:s @atom:s4
-    @bond:s-s6 @atom:s @atom:s6
-    @bond:s-sh @atom:s @atom:sh
-    @bond:s-ss @atom:s @atom:ss
-    @bond:ss-ss @atom:ss @atom:ss
-    @bond:sx-sx @atom:sx @atom:sx
-    @bond:sx-sy @atom:sx @atom:sy
-    @bond:sy-sy @atom:sy @atom:sy
-    @bond:br-cd @atom:br @atom:cd
-    @bond:c1-cf @atom:c1 @atom:cf
-    @bond:cd-f @atom:cd @atom:f
-    @bond:cd-n4 @atom:cd @atom:n4
-    @bond:cd-nf @atom:cd @atom:nf
-    @bond:cd-no @atom:cd @atom:no
-    @bond:cd-sh @atom:cd @atom:sh
-    @bond:cd-sx @atom:cd @atom:sx
-    @bond:cc-cy @atom:cc @atom:cy
-    @bond:cf-cl @atom:cf @atom:cl
-    @bond:cf-cx @atom:cf @atom:cx
-    @bond:cf-cy @atom:cf @atom:cy
-    @bond:cf-na @atom:cf @atom:na
-    @bond:cf-ss @atom:cf @atom:ss
-    @bond:cq-na @atom:cq @atom:na
-    @bond:cq-nb @atom:cq @atom:nb
-    @bond:cl-py @atom:cl @atom:py
-    @bond:f-py @atom:f @atom:py
-    @bond:py-s @atom:py @atom:s
-    @bond:cy-nh @atom:cy @atom:nh
-    @bond:cy-hx @atom:cy @atom:hx
-    @bond:br-ce @atom:br @atom:ce
-    @bond:cc-i @atom:cc @atom:i
-    @bond:cy-n4 @atom:cy @atom:n4
-    @bond:cy-p3 @atom:cy @atom:p3
-    @bond:cy-na @atom:cy @atom:na
-    @bond:cx-n4 @atom:cx @atom:n4
-    @bond:ne-s4 @atom:ne @atom:s4
-    @bond:cv-ss @atom:cv @atom:ss
-    @bond:cy-no @atom:cy @atom:no
-    @bond:ce-cv @atom:ce @atom:cv
-    @bond:cd-i @atom:cd @atom:i
-    @bond:cy-s4 @atom:cy @atom:s4
-    @bond:n2-sy @atom:n2 @atom:sy
-    @bond:cc-s6 @atom:cc @atom:s6
-    @bond:i-s2 @atom:i @atom:s2
-    @bond:br-cy @atom:br @atom:cy
-    @bond:br-cf @atom:br @atom:cf
-    @bond:nf-s4 @atom:nf @atom:s4
-    @bond:cf-cv @atom:cf @atom:cv
-    @bond:cd-s6 @atom:cd @atom:s6
-    @bond:ss-sy @atom:ss @atom:sy
-    @bond:h5-ce @atom:h5 @atom:ce
-    @bond:h5-cf @atom:h5 @atom:cf
-    @bond:ce-s4 @atom:ce @atom:s4
-    @bond:cf-s4 @atom:cf @atom:s4
-    @bond:cy-py @atom:cy @atom:py
-    @bond:cd-o @atom:cd @atom:o
-    @bond:ne-s6 @atom:ne @atom:s6
-    @bond:nf-s6 @atom:nf @atom:s6
-    @bond:ce-no @atom:ce @atom:no
-    @bond:cf-no @atom:cf @atom:no
-  } # (end of Bonds By Type)
-
-  write_once("In Settings") {
-    angle_coeff @angle:hw-ow-hw harmonic 43.276 104.520   # AMBER 1 TIP3P_water
-    angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740   # AMBER 1 (found_in_crystallographic_water_with_3_bonds)
-    angle_coeff @angle:br-c1-br harmonic 58.432 180.000   # Guess 0
-    angle_coeff @angle:br-c1-c1 harmonic 56.125 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-c1 harmonic 65.529 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-c2 harmonic 62.451 180.000   # SOURCE3 2
-    angle_coeff @angle:c1-c1-c3 harmonic 57.975 178.510   # SOURCE4_SOURCE5 618 0.7369
-    angle_coeff @angle:c1-c1-ca harmonic 58.535 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-cl harmonic 63.947 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-f harmonic 80.686 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ha harmonic 44.782 179.110   # SOURCE3_SOURCE5 219 0.5885
-    angle_coeff @angle:c1-c1-hc harmonic 44.772 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-i harmonic 52.986 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n1 harmonic 83.562 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n2 harmonic 82.100 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n3 harmonic 76.721 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n4 harmonic 74.244 179.560   # SOURCE3 3 0.3096
-    angle_coeff @angle:c1-c1-n harmonic 77.977 177.180   # SOURCE3 1
-    angle_coeff @angle:c1-c1-na harmonic 76.884 176.750   # SOURCE3 8 2.9328
-    angle_coeff @angle:c1-c1-nh harmonic 77.069 179.270   # SOURCE3 3 0.2357
-    angle_coeff @angle:c1-c1-no harmonic 74.597 180.000   # SOURCE3 3
-    angle_coeff @angle:c1-c1-o harmonic 82.936 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-oh harmonic 78.242 176.650   # SOURCE3 1
-    angle_coeff @angle:c1-c1-os harmonic 78.471 176.930   # SOURCE3_SOURCE5 5 1.1927
-    angle_coeff @angle:c1-c1-p2 harmonic 68.155 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p3 harmonic 69.444 169.630   # SOURCE3 2
-    angle_coeff @angle:c1-c1-p4 harmonic 67.414 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p5 harmonic 69.535 176.170   # SOURCE3 2
-    angle_coeff @angle:c1-c1-s4 harmonic 55.785 167.470   # SOURCE3 2
-    angle_coeff @angle:c1-c1-s6 harmonic 55.388 174.380   # SOURCE3 2
-    angle_coeff @angle:c1-c1-s harmonic 58.129 179.970   # SOURCE3 1
-    angle_coeff @angle:c1-c1-sh harmonic 55.773 180.000   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ss harmonic 56.169 175.600   # SOURCE3_SOURCE5 19 1.3679
-    angle_coeff @angle:c2-c1-c2 harmonic 60.185 179.370   # SOURCE3_SOURCE5 14 0.3391
-    angle_coeff @angle:c2-c1-ce harmonic 60.047 179.050   # SOURCE4_SOURCE5 15 0.4210
-    angle_coeff @angle:c2-c1-n1 harmonic 79.308 180.000   # HF/6-31G* 1
-    angle_coeff @angle:c2-c1-o harmonic 78.963 179.500   # SOURCE2 1
-    angle_coeff @angle:c2-c1-s2 harmonic 58.516 172.980   # SOURCE3 1
-    angle_coeff @angle:c3-c1-c3 harmonic 53.523 180.000   # Guess 0
-    angle_coeff @angle:c3-c1-cg harmonic 57.770 178.430   # SOURCE4_SOURCE5 134 0.5502
-    angle_coeff @angle:c3-c1-n1 harmonic 73.216 178.580   # SOURCE4_SOURCE5 245 0.5409
-    angle_coeff @angle:ca-c1-ca harmonic 54.530 180.000   # Guess 0
-    angle_coeff @angle:c-c1-c1 harmonic 57.944 180.000   # SOURCE3 1
-    angle_coeff @angle:cg-c1-ha harmonic 44.392 178.830   # SOURCE3_SOURCE5 60 1.1251
-    angle_coeff @angle:ch-c1-ha harmonic 44.307 178.830   # SOURCE3_SOURCE5 38 0.3321
-    angle_coeff @angle:cl-c1-cl harmonic 70.163 180.000   # Guess 0
-    angle_coeff @angle:f-c1-f harmonic 99.768 180.000   # Guess 0
-    angle_coeff @angle:i-c1-i harmonic 58.397 180.000   # Guess 0
-    angle_coeff @angle:n1-c1-n1 harmonic 141.802 102.010   # SOURCE3 1
-    angle_coeff @angle:n1-c1-n3 harmonic 98.388 176.010   # SOURCE2_SOURCE5 5 0.1498
-    angle_coeff @angle:n1-c1-nh harmonic 98.195 177.650   # SOURCE4_SOURCE5 18 0.7845
-    angle_coeff @angle:n1-c1-os harmonic 99.150 178.590   # SOURCE3 1
-    angle_coeff @angle:n1-c1-p3 harmonic 86.562 171.200   # SOURCE2 1
-    angle_coeff @angle:n1-c1-ss harmonic 70.134 177.470   # SOURCE3_SOURCE5 15 0.7211
-    angle_coeff @angle:n2-c1-n2 harmonic 102.862 180.000   # Guess 0
-    angle_coeff @angle:n2-c1-o harmonic 106.076 172.730   # SOURCE3_SOURCE5 10 0.3647
-    angle_coeff @angle:n2-c1-s harmonic 73.638 175.910   # SOURCE4_SOURCE5 29 0.2046
-    angle_coeff @angle:n3-c1-n3 harmonic 91.381 180.000   # Guess 0
-    angle_coeff @angle:n4-c1-n4 harmonic 86.899 180.000   # Guess 0
-    angle_coeff @angle:na-c1-na harmonic 90.408 180.000   # Guess 0
-    angle_coeff @angle:ne-c1-o harmonic 105.956 172.330   # SOURCE3 1
-    angle_coeff @angle:ne-c1-s harmonic 73.610 175.820   # SOURCE4_SOURCE5 23 0.2168
-    angle_coeff @angle:nf-c1-o harmonic 105.956 172.330   # SOURCE3 1
-    angle_coeff @angle:nh-c1-nh harmonic 91.735 180.000   # Guess 0
-    angle_coeff @angle:n-c1-n harmonic 92.583 180.000   # Guess 0
-    angle_coeff @angle:no-c1-no harmonic 87.641 180.000   # Guess 0
-    angle_coeff @angle:oh-c1-oh harmonic 92.863 180.000   # Guess 0
-    angle_coeff @angle:o-c1-o harmonic 105.029 180.000   # Guess 0
-    angle_coeff @angle:os-c1-os harmonic 93.419 180.000   # Guess 0
-    angle_coeff @angle:p2-c1-p2 harmonic 85.393 180.000   # Guess 0
-    angle_coeff @angle:p3-c1-p3 harmonic 84.439 180.000   # Guess 0
-    angle_coeff @angle:p4-c1-p4 harmonic 84.439 180.000   # Guess 0
-    angle_coeff @angle:p5-c1-p5 harmonic 86.221 180.000   # Guess 0
-    angle_coeff @angle:s2-c1-s2 harmonic 57.538 180.000   # Guess 0
-    angle_coeff @angle:s4-c1-s4 harmonic 52.562 180.000   # Guess 0
-    angle_coeff @angle:s6-c1-s6 harmonic 53.295 180.000   # Guess 0
-    angle_coeff @angle:sh-c1-sh harmonic 54.627 180.000   # Guess 0
-    angle_coeff @angle:s-c1-s harmonic 57.244 180.000   # Guess 0
-    angle_coeff @angle:ss-c1-ss harmonic 54.310 180.000   # Guess 0
-    angle_coeff @angle:br-c2-br harmonic 68.999 115.060   # SOURCE3 1
-    angle_coeff @angle:br-c2-c2 harmonic 64.458 121.030   # SOURCE4_SOURCE5 18 0.8426
-    angle_coeff @angle:br-c2-c3 harmonic 64.834 115.320   # SOURCE4_SOURCE5 18 0.6855
-    angle_coeff @angle:br-c2-ce harmonic 64.279 121.530   # SOURCE4_SOURCE5 18 0.7036
-    angle_coeff @angle:br-c2-h4 harmonic 42.846 113.730   # SOURCE4_SOURCE5 17 0.5888
-    angle_coeff @angle:br-c2-ha harmonic 42.937 113.280   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c1 harmonic 74.593 116.770   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c2 harmonic 72.319 121.620   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c3 harmonic 66.250 124.900   # SOURCE4_SOURCE5 44 0.7045
-    angle_coeff @angle:c1-c2-f harmonic 90.501 124.900   # SOURCE2 1
-    angle_coeff @angle:c1-c2-ha harmonic 51.141 120.420   # SOURCE3_SOURCE5 30 0.4602
-    angle_coeff @angle:c2-c2-c2 harmonic 71.539 121.810   # SOURCE3 10 0.3843
-    angle_coeff @angle:c2-c2-c3 harmonic 66.132 123.630   # SOURCE3_SOURCE5 4623 2.2803
-    angle_coeff @angle:c2-c2-ca harmonic 71.595 117.000   # SOURCE3 1
-    angle_coeff @angle:c2-c2-cc harmonic 72.240 117.210   # SOURCE3 2 0.3418
-    angle_coeff @angle:c2-c2-cd harmonic 72.240 117.210   # SOURCE3 2
-    angle_coeff @angle:c2-c2-cl harmonic 72.331 123.110   # SOURCE4_SOURCE5 103 1.0574
-    angle_coeff @angle:c2-c2-cx harmonic 66.489 124.950   # SOURCE4_SOURCE5 51 1.8521
-    angle_coeff @angle:c2-c2-cy harmonic 67.939 117.180   # SOURCE2_SOURCE5 11 1.7549
-    angle_coeff @angle:c2-c2-f harmonic 90.338 122.870   # SOURCE4_SOURCE5 37 0.6494
-    angle_coeff @angle:c2-c2-h4 harmonic 49.914 122.670   # SOURCE4_SOURCE5 266 1.3387
-    angle_coeff @angle:c2-c2-ha harmonic 50.363 120.430   # SOURCE3_SOURCE5 3764 1.3300
-    angle_coeff @angle:c2-c2-hc harmonic 50.527 119.700   # SOURCE3 1
-    angle_coeff @angle:c2-c2-hx harmonic 49.204 126.450   # SOURCE3 3 0.0219
-    angle_coeff @angle:c2-c2-i harmonic 59.321 121.030   # SOURCE3 2
-    angle_coeff @angle:c2-c2-n1 harmonic 90.093 122.980   # HF/6-31G* 1
-    angle_coeff @angle:c2-c2-n2 harmonic 89.778 126.010   # SOURCE3 1
-    angle_coeff @angle:c2-c2-n3 harmonic 88.404 124.550   # SOURCE3 1
-    angle_coeff @angle:c2-c2-n4 harmonic 83.421 121.520   # SOURCE3 5 1.2656
-    angle_coeff @angle:c2-c2-n harmonic 86.693 123.670   # SOURCE4_SOURCE5 48 1.8326
-    angle_coeff @angle:c2-c2-na harmonic 87.232 121.940   # SOURCE3_SOURCE5 35 5.4059
-    angle_coeff @angle:c2-c2-nh harmonic 86.653 124.990   # SOURCE3 7 0.9929
-    angle_coeff @angle:c2-c2-no harmonic 85.060 123.460   # SOURCE4_SOURCE5 26 1.6311
-    angle_coeff @angle:c2-c2-o harmonic 89.793 130.890   # SOURCE3 2 0.0201
-    angle_coeff @angle:c2-c2-oh harmonic 89.312 122.170   # SOURCE4_SOURCE5 18 1.1206
-    angle_coeff @angle:c2-c2-os harmonic 88.706 121.870   # SOURCE4_SOURCE5 114 1.6810
-    angle_coeff @angle:c2-c2-p2 harmonic 88.516 115.100   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p3 harmonic 78.573 124.830   # SOURCE3 5 2.1222
-    angle_coeff @angle:c2-c2-p4 harmonic 80.685 119.760   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p5 harmonic 77.141 125.970   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s4 harmonic 64.747 119.840   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s6 harmonic 64.702 120.010   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s harmonic 63.092 129.370   # SOURCE3 2
-    angle_coeff @angle:c2-c2-sh harmonic 62.559 125.700   # SOURCE3 3 1.3390
-    angle_coeff @angle:c2-c2-ss harmonic 64.815 122.350   # SOURCE4_SOURCE5 54 2.2017
-    angle_coeff @angle:c3-c2-c3 harmonic 64.898 115.650   # SOURCE3_SOURCE5 1743 1.5647
-    angle_coeff @angle:c3-c2-cc harmonic 65.283 125.190   # CORR_SOURCE5 50 1.5929
-    angle_coeff @angle:c3-c2-cd harmonic 65.283 125.190   # CORR_SOURCE5 50 1.5929
-    angle_coeff @angle:c3-c2-ce harmonic 66.056 123.150   # CORR_SOURCE5 2644 2.0746
-    angle_coeff @angle:c3-c2-cf harmonic 66.056 123.150   # CORR_SOURCE5 2644 2.0746
-    angle_coeff @angle:c3-c2-h4 harmonic 45.760 119.020   # SOURCE4_SOURCE5 63 1.6077
-    angle_coeff @angle:c3-c2-ha harmonic 46.411 115.680   # SOURCE3_SOURCE5 3991 1.1961
-    angle_coeff @angle:c3-c2-hc harmonic 45.572 120.000   # SOURCE3 1
-    angle_coeff @angle:c3-c2-n2 harmonic 83.960 123.430   # SOURCE4_SOURCE5 388 2.3609
-    angle_coeff @angle:c3-c2-n harmonic 84.414 114.800   # SOURCE4 12 1.8112
-    angle_coeff @angle:c3-c2-na harmonic 83.495 117.200   # SOURCE3_SOURCE5 5 0.8937
-    angle_coeff @angle:c3-c2-ne harmonic 84.706 120.710   # SOURCE3_SOURCE5 11 0.9157
-    angle_coeff @angle:c3-c2-nf harmonic 84.706 120.710   # SOURCE3_SOURCE5 7 1.3134
-    angle_coeff @angle:c3-c2-nh harmonic 84.195 116.210   # SOURCE3_SOURCE5 339 2.4814
-    angle_coeff @angle:c3-c2-o harmonic 85.206 122.820   # SOURCE4_SOURCE5 12 1.1220
-    angle_coeff @angle:c3-c2-oh harmonic 85.711 115.160   # SOURCE4_SOURCE5 90 2.0675
-    angle_coeff @angle:c3-c2-os harmonic 86.117 112.800   # SOURCE4_SOURCE5 148 2.4217
-    angle_coeff @angle:c3-c2-p2 harmonic 82.609 122.740   # SOURCE3 2
-    angle_coeff @angle:c3-c2-s harmonic 64.740 115.440   # SOURCE3 2 0.0115
-    angle_coeff @angle:c3-c2-ss harmonic 63.539 119.660   # SOURCE4_SOURCE5 137 2.1299
-    angle_coeff @angle:ca-c2-ca harmonic 70.080 117.880   # SOURCE3 1
-    angle_coeff @angle:ca-c2-hc harmonic 48.375 123.300   # SOURCE3 1
-    angle_coeff @angle:c-c2-c2 harmonic 69.891 120.700   # SOURCE3 1
-    angle_coeff @angle:c-c2-c3 harmonic 65.889 119.700   # SOURCE3 1
-    angle_coeff @angle:c-c2-c harmonic 68.722 118.880   # SOURCE3 1
-    angle_coeff @angle:cc-c2-h4 harmonic 49.786 119.850   # SOURCE4_SOURCE5 23 0.5829
-    angle_coeff @angle:cc-c2-ha harmonic 50.004 118.750   # SOURCE3_SOURCE5 72 1.1667
-    angle_coeff @angle:cc-c2-nh harmonic 86.562 123.120   # SOURCE4_SOURCE5 27 1.0384
-    angle_coeff @angle:cc-c2-o harmonic 91.352 123.590   # SOURCE4_SOURCE5 12 0.0560
-    angle_coeff @angle:cd-c2-ha harmonic 50.004 118.750   # SOURCE3_SOURCE5 72 1.1667
-    angle_coeff @angle:ce-c2-cl harmonic 72.107 123.470   # SOURCE4_SOURCE5 41 0.8440
-    angle_coeff @angle:ce-c2-h4 harmonic 49.654 122.310   # SOURCE4_SOURCE5 220 1.5462
-    angle_coeff @angle:ce-c2-ha harmonic 50.024 120.450   # SOURCE3_SOURCE5 2139 1.1520
-    angle_coeff @angle:ce-c2-na harmonic 86.108 124.170   # SOURCE4_SOURCE5 12 1.9766
-    angle_coeff @angle:ce-c2-nh harmonic 87.822 120.710   # SOURCE4_SOURCE5 243 2.3407
-    angle_coeff @angle:ce-c2-no harmonic 86.097 119.650   # SOURCE4_SOURCE5 10 0.9817
-    angle_coeff @angle:ce-c2-o harmonic 91.992 123.370   # SOURCE4_SOURCE5 14 0.7592
-    angle_coeff @angle:ce-c2-oh harmonic 88.571 123.130   # SOURCE4_SOURCE5 104 1.7734
-    angle_coeff @angle:ce-c2-os harmonic 87.995 122.800   # SOURCE4_SOURCE5 149 2.3406
-    angle_coeff @angle:cf-c2-ha harmonic 50.024 120.450   # SOURCE3_SOURCE5 2017 1.1895
-    angle_coeff @angle:c-c2-ha harmonic 48.160 121.330   # SOURCE3 4 0.2462
-    angle_coeff @angle:c-c2-hc harmonic 48.494 119.700   # SOURCE3 1
-    angle_coeff @angle:cl-c2-cl harmonic 82.957 114.340   # SOURCE4_SOURCE5 29 0.6417
-    angle_coeff @angle:cl-c2-h4 harmonic 49.503 113.540   # SOURCE4_SOURCE5 33 0.7337
-    angle_coeff @angle:cl-c2-ha harmonic 49.579 113.200   # SOURCE3 1
-    angle_coeff @angle:cx-c2-ha harmonic 47.006 116.150   # SOURCE4_SOURCE5 64 0.8729
-    angle_coeff @angle:f-c2-f harmonic 120.199 111.640   # SOURCE2_SOURCE5 12 0.8567
-    angle_coeff @angle:f-c2-ha harmonic 66.780 110.000   # SOURCE2 1
-    angle_coeff @angle:h4-c2-n2 harmonic 64.810 120.990   # SOURCE4_SOURCE5 77 1.9305
-    angle_coeff @angle:h4-c2-n harmonic 62.621 113.440   # SOURCE4_SOURCE5 78 1.0580
-    angle_coeff @angle:h4-c2-na harmonic 62.675 112.970   # SOURCE4_SOURCE5 27 0.6876
-    angle_coeff @angle:h4-c2-ne harmonic 64.858 119.510   # SOURCE4_SOURCE5 52 1.6395
-    angle_coeff @angle:h4-c2-nh harmonic 62.613 115.080   # SOURCE4_SOURCE5 109 1.1974
-    angle_coeff @angle:h4-c2-no harmonic 60.883 113.380   # SOURCE4_SOURCE5 20 0.1373
-    angle_coeff @angle:h4-c2-os harmonic 63.989 113.730   # SOURCE3_SOURCE5 89 1.3113
-    angle_coeff @angle:h4-c2-ss harmonic 43.595 116.670   # SOURCE3_SOURCE5 49 1.4612
-    angle_coeff @angle:h5-c2-n2 harmonic 64.543 121.700   # SOURCE4_SOURCE5 71 2.1538
-    angle_coeff @angle:h5-c2-na harmonic 59.208 126.390   # SOURCE3 4 0.3299
-    angle_coeff @angle:h5-c2-ne harmonic 64.691 119.850   # SOURCE4_SOURCE5 44 1.3576
-    angle_coeff @angle:h5-c2-nh harmonic 62.882 113.910   # SOURCE4_SOURCE5 119 0.8516
-    angle_coeff @angle:ha-c2-ha harmonic 37.684 116.900   # SOURCE3_SOURCE5 1456 0.6313
-    angle_coeff @angle:ha-c2-n1 harmonic 63.987 120.760   # SOURCE3 8 0.6632
-    angle_coeff @angle:ha-c2-n2 harmonic 64.911 120.540   # SOURCE3 92 1.4571
-    angle_coeff @angle:ha-c2-n3 harmonic 64.744 113.540   # SOURCE3 1
-    angle_coeff @angle:ha-c2-n harmonic 62.620 113.400   # SOURCE3 4 1.2182
-    angle_coeff @angle:ha-c2-na harmonic 62.816 112.420   # SOURCE3 8 0.6507
-    angle_coeff @angle:ha-c2-ne harmonic 64.391 121.180   # SOURCE3 68 0.6824
-    angle_coeff @angle:ha-c2-nf harmonic 64.391 121.180   # SOURCE3 68
-    angle_coeff @angle:ha-c2-nh harmonic 62.169 116.680   # SOURCE3 13 2.5734
-    angle_coeff @angle:ha-c2-no harmonic 61.209 112.140   # SOURCE3 2 0.0264
-    angle_coeff @angle:ha-c2-o harmonic 67.875 117.230   # SOURCE3 2 0.0201
-    angle_coeff @angle:ha-c2-oh harmonic 64.058 116.180   # SOURCE3 2
-    angle_coeff @angle:ha-c2-os harmonic 64.269 112.690   # SOURCE3 13 2.5851
-    angle_coeff @angle:ha-c2-p2 harmonic 57.111 121.480   # SOURCE3 122 0.4329
-    angle_coeff @angle:ha-c2-p3 harmonic 53.276 114.310   # SOURCE3 3
-    angle_coeff @angle:ha-c2-p4 harmonic 52.849 117.860   # SOURCE3 1
-    angle_coeff @angle:ha-c2-p5 harmonic 51.984 116.000   # SOURCE3_SOURCE5 6 0.1220
-    angle_coeff @angle:ha-c2-pe harmonic 56.443 121.400   # SOURCE3_SOURCE5 119 0.8904
-    angle_coeff @angle:ha-c2-pf harmonic 56.443 121.400   # SOURCE3_SOURCE5 15 1.6416
-    angle_coeff @angle:ha-c2-s2 harmonic 46.632 118.740   # SOURCE3 2
-    angle_coeff @angle:ha-c2-s4 harmonic 43.223 115.300   # SOURCE3 2
-    angle_coeff @angle:ha-c2-s harmonic 43.832 115.700   # SOURCE3 2
-    angle_coeff @angle:ha-c2-s6 harmonic 42.982 116.600   # SOURCE3 2
-    angle_coeff @angle:ha-c2-sh harmonic 43.327 111.740   # SOURCE3 1
-    angle_coeff @angle:ha-c2-ss harmonic 43.588 116.720   # SOURCE3 7 2.7543
-    angle_coeff @angle:hc-c2-hc harmonic 37.394 118.920   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n2 harmonic 64.965 120.400   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n harmonic 62.454 114.040   # SOURCE3 1
-    angle_coeff @angle:hc-c2-na harmonic 61.038 119.100   # SOURCE3 1
-    angle_coeff @angle:hc-c2-nh harmonic 63.084 113.360   # SOURCE3 1
-    angle_coeff @angle:hc-c2-no harmonic 61.222 112.120   # SOURCE3 1
-    angle_coeff @angle:hc-c2-oh harmonic 64.060 116.220   # SOURCE3 1
-    angle_coeff @angle:hc-c2-os harmonic 63.327 116.110   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p3 harmonic 52.613 117.190   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p5 harmonic 51.195 119.580   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s4 harmonic 43.068 116.120   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s6 harmonic 43.193 115.450   # SOURCE3 1
-    angle_coeff @angle:hc-c2-sh harmonic 42.589 115.630   # SOURCE3 1
-    angle_coeff @angle:hc-c2-ss harmonic 43.793 115.620   # SOURCE3 1
-    angle_coeff @angle:hx-c2-n4 harmonic 58.717 113.030   # SOURCE3 3 0.3873
-    angle_coeff @angle:i-c2-i harmonic 66.122 117.940   # SOURCE3 1
-    angle_coeff @angle:n1-c2-n1 harmonic 113.528 124.150   # HF/6-31G* 1
-    angle_coeff @angle:n2-c2-n2 harmonic 120.816 113.820   # SOURCE3 1
-    angle_coeff @angle:n2-c2-n4 harmonic 109.745 112.970   # SOURCE4_SOURCE5 13 0.4034
-    angle_coeff @angle:n2-c2-na harmonic 110.312 123.620   # SOURCE3 1
-    angle_coeff @angle:n2-c2-nh harmonic 110.708 124.270   # SOURCE3 12 2.4114
-    angle_coeff @angle:n2-c2-oh harmonic 114.021 122.080   # SOURCE3 1
-    angle_coeff @angle:n2-c2-os harmonic 114.100 119.780   # SOURCE4_SOURCE5 55 1.3881
-    angle_coeff @angle:n2-c2-ss harmonic 79.299 129.770   # SOURCE3 1
-    angle_coeff @angle:n3-c2-n3 harmonic 113.269 118.470   # SOURCE3 1
-    angle_coeff @angle:n4-c2-n4 harmonic 102.331 113.930   # SOURCE3 1
-    angle_coeff @angle:n4-c2-ss harmonic 80.666 116.270   # SOURCE4_SOURCE5 14 2.4226
-    angle_coeff @angle:na-c2-na harmonic 112.735 109.330   # SOURCE3 3 3.0187
-    angle_coeff @angle:ne-c2-nh harmonic 110.728 123.460   # CORR_SOURCE5 241 2.3941
-    angle_coeff @angle:ne-c2-os harmonic 114.213 118.760   # SOURCE4 5 0.3382
-    angle_coeff @angle:ne-c2-ss harmonic 82.205 120.510   # SOURCE4_SOURCE5 32 2.1160
-    angle_coeff @angle:nf-c2-nh harmonic 110.728 123.460   # CORR_SOURCE5 241 2.3941
-    angle_coeff @angle:nh-c2-nh harmonic 112.122 112.820   # SOURCE4_SOURCE5 689 1.9577
-    angle_coeff @angle:nh-c2-oh harmonic 111.944 117.110   # SOURCE4_SOURCE5 15 0.8639
-    angle_coeff @angle:nh-c2-os harmonic 112.490 114.300   # SOURCE4_SOURCE5 50 1.3395
-    angle_coeff @angle:nh-c2-ss harmonic 84.343 111.550   # SOURCE4 37 1.1778
-    angle_coeff @angle:n-c2-n2 harmonic 110.772 122.820   # SOURCE3_SOURCE5 46 2.2661
-    angle_coeff @angle:n-c2-n harmonic 110.943 113.230   # SOURCE3 1
-    angle_coeff @angle:n-c2-na harmonic 114.893 105.420   # SOURCE3 1
-    angle_coeff @angle:n-c2-ne harmonic 109.323 125.340   # SOURCE4_SOURCE5 25 1.6082
-    angle_coeff @angle:n-c2-nh harmonic 113.384 109.350   # SOURCE4_SOURCE5 61 1.6924
-    angle_coeff @angle:no-c2-no harmonic 106.896 113.900   # SOURCE3 1
-    angle_coeff @angle:n-c2-ss harmonic 84.310 111.190   # SOURCE4_SOURCE5 24 0.6195
-    angle_coeff @angle:oh-c2-oh harmonic 115.431 114.330   # SOURCE3 1
-    angle_coeff @angle:o-c2-o harmonic 122.282 121.690   # SOURCE3 1
-    angle_coeff @angle:o-c2-oh harmonic 116.614 121.230   # SOURCE4_SOURCE5 12 0.0958
-    angle_coeff @angle:o-c2-s harmonic 80.412 127.680   # SOURCE3 2 0.0547
-    angle_coeff @angle:os-c2-os harmonic 113.284 115.050   # SOURCE3_SOURCE5 6 1.2203
-    angle_coeff @angle:p2-c2-p2 harmonic 106.670 129.800   # SOURCE3 1
-    angle_coeff @angle:p3-c2-p3 harmonic 102.865 115.540   # SOURCE3 1
-    angle_coeff @angle:p5-c2-p5 harmonic 98.628 121.850   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s4 harmonic 63.778 120.320   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s6 harmonic 63.877 119.950   # SOURCE3 1
-    angle_coeff @angle:s6-c2-s6 harmonic 63.871 119.970   # SOURCE3 1
-    angle_coeff @angle:sh-c2-sh harmonic 65.736 110.480   # SOURCE3 1
-    angle_coeff @angle:sh-c2-ss harmonic 64.466 117.820   # SOURCE3 1
-    angle_coeff @angle:s-c2-s harmonic 64.374 121.670   # SOURCE3 1
-    angle_coeff @angle:ss-c2-ss harmonic 65.740 116.400   # SOURCE3_SOURCE5 22 2.3993
-    angle_coeff @angle:br-c3-br harmonic 67.612 109.740   # SOURCE4_SOURCE5 24 0.9971
-    angle_coeff @angle:br-c3-c1 harmonic 63.834 111.800   # SOURCE2 3 0.2160
-    angle_coeff @angle:br-c3-c3 harmonic 63.860 110.010   # SOURCE3_SOURCE5 216 1.1568
-    angle_coeff @angle:br-c3-c harmonic 64.284 108.920   # SOURCE4_SOURCE5 35 2.3703
-    angle_coeff @angle:br-c3-h1 harmonic 42.433 105.070   # SOURCE3_SOURCE5 175 0.8275
-    angle_coeff @angle:br-c3-h2 harmonic 42.082 106.800   # SOURCE4_SOURCE5 25 0.8044
-    angle_coeff @angle:br-c3-hc harmonic 42.147 106.500   # SOURCE3 1
-    angle_coeff @angle:c1-c3-c1 harmonic 68.433 110.110   # SOURCE2_SOURCE5 11 0.3454
-    angle_coeff @angle:c1-c3-c2 harmonic 67.184 110.920   # SOURCE4_SOURCE5 35 0.5903
-    angle_coeff @angle:c1-c3-c3 harmonic 66.276 111.710   # SOURCE4_SOURCE5 624 1.1320
-    angle_coeff @angle:c1-c3-ca harmonic 67.047 110.890   # SOURCE4_SOURCE5 78 1.1306
-    angle_coeff @angle:c1-c3-cc harmonic 66.403 114.190   # CORR_SOURCE5 15 0.1283
-    angle_coeff @angle:c1-c3-cd harmonic 66.403 114.190   # CORR_SOURCE5 15 0.1283
-    angle_coeff @angle:c1-c3-cl harmonic 72.363 110.630   # SOURCE2 3 1.2257
-    angle_coeff @angle:c1-c3-h1 harmonic 48.917 109.240   # SOURCE4_SOURCE5 436 0.5758
-    angle_coeff @angle:c1-c3-hc harmonic 48.879 109.410   # SOURCE3_SOURCE5 495 0.5104
-    angle_coeff @angle:c1-c3-hx harmonic 48.339 112.040   # SOURCE4_SOURCE5 52 0.3815
-    angle_coeff @angle:c1-c3-n3 harmonic 84.763 112.730   # SOURCE4_SOURCE5 99 0.7675
-    angle_coeff @angle:c1-c3-n4 harmonic 83.658 112.060   # SOURCE4_SOURCE5 25 0.5395
-    angle_coeff @angle:c1-c3-n harmonic 84.975 112.380   # SOURCE4_SOURCE5 55 0.9540
-    angle_coeff @angle:c1-c3-nh harmonic 84.843 112.570   # SOURCE4_SOURCE5 21 0.9525
-    angle_coeff @angle:c1-c3-oh harmonic 87.220 109.440   # SOURCE4_SOURCE5 127 0.9878
-    angle_coeff @angle:c1-c3-os harmonic 87.159 109.000   # SOURCE4_SOURCE5 87 0.9531
-    angle_coeff @angle:c2-c3-c2 harmonic 65.947 112.000   # SOURCE4_SOURCE5 453 0.8153
-    angle_coeff @angle:c2-c3-c3 harmonic 65.459 111.560   # SOURCE4_SOURCE5 9345 1.7373
-    angle_coeff @angle:c2-c3-ca harmonic 65.670 112.490   # SOURCE4_SOURCE5 475 1.6791
-    angle_coeff @angle:c2-c3-cc harmonic 66.148 111.910   # CORR_SOURCE5 65 1.7402
-    angle_coeff @angle:c2-c3-cd harmonic 66.148 111.910   # CORR_SOURCE5 65 1.7402
-    angle_coeff @angle:c2-c3-ce harmonic 65.863 111.810   # CORR_SOURCE5 85 1.8411
-    angle_coeff @angle:c2-c3-cf harmonic 65.867 111.810   # CORR_SOURCE5 85 1.8411
-    angle_coeff @angle:c2-c3-cl harmonic 71.864 110.510   # SOURCE4_SOURCE5 60 1.4762
-    angle_coeff @angle:c2-c3-cx harmonic 65.673 112.270   # SOURCE4_SOURCE5 76 1.2985
-    angle_coeff @angle:c2-c3-cy harmonic 68.713 101.630   # SOURCE4_SOURCE5 164 1.0542
-    angle_coeff @angle:c2-c3-f harmonic 88.392 110.760   # SOURCE4_SOURCE5 69 0.5776
-    angle_coeff @angle:c2-c3-h1 harmonic 47.561 109.960   # SOURCE3_SOURCE5 2169 0.9645
-    angle_coeff @angle:c2-c3-h2 harmonic 47.195 111.690   # SOURCE4_SOURCE5 49 0.9061
-    angle_coeff @angle:c2-c3-hc harmonic 47.475 110.360   # SOURCE3_SOURCE5 11033 0.8531
-    angle_coeff @angle:c2-c3-hx harmonic 47.293 111.340   # SOURCE4_SOURCE5 56 0.8089
-    angle_coeff @angle:c2-c3-n2 harmonic 85.005 108.720   # SOURCE4_SOURCE5 36 1.3485
-    angle_coeff @angle:c2-c3-n3 harmonic 84.006 111.420   # SOURCE4_SOURCE5 447 1.5436
-    angle_coeff @angle:c2-c3-n harmonic 84.129 111.290   # SOURCE4_SOURCE5 180 1.8899
-    angle_coeff @angle:c2-c3-na harmonic 83.365 113.270   # SOURCE4_SOURCE5 78 1.2929
-    angle_coeff @angle:c2-c3-nh harmonic 84.408 110.410   # SOURCE4_SOURCE5 134 1.7670
-    angle_coeff @angle:c2-c3-oh harmonic 85.495 110.350   # SOURCE4_SOURCE5 793 1.4429
-    angle_coeff @angle:c2-c3-os harmonic 85.982 108.560   # SOURCE4_SOURCE5 763 1.7474
-    angle_coeff @angle:c2-c3-s4 harmonic 63.867 109.890   # SOURCE4_SOURCE5 19 0.8365
-    angle_coeff @angle:c2-c3-ss harmonic 65.117 104.970   # SOURCE3 2 2.2248
-    angle_coeff @angle:c3-c3-c3 harmonic 64.888 111.510   # SOURCE3_SOURCE5 61999 1.8007
-    angle_coeff @angle:c3-c3-ca harmonic 65.183 112.070   # SOURCE4_SOURCE5 11982 1.5875
-    angle_coeff @angle:c3-c3-cc harmonic 65.515 111.930   # CORR_SOURCE5 2280 1.5614
-    angle_coeff @angle:c3-c3-cd harmonic 65.515 111.930   # CORR_SOURCE5 2280 1.5614
-    angle_coeff @angle:c3-c3-ce harmonic 65.514 110.920   # CORR_SOURCE5 1159 1.8552
-    angle_coeff @angle:c3-c3-cf harmonic 65.518 110.920   # CORR_SOURCE5 1159 1.8552
-    angle_coeff @angle:c3-c3-cl harmonic 71.515 110.410   # SOURCE3_SOURCE5 824 0.9824
-    angle_coeff @angle:c3-c3-cx harmonic 65.198 111.820   # SOURCE4 179 2.4814
-    angle_coeff @angle:c3-c3-cy harmonic 64.751 112.390   # SOURCE3_SOURCE5 322 1.3623
-    angle_coeff @angle:c3-c3-f harmonic 87.947 109.240   # SOURCE3_SOURCE5 785 1.1106
-    angle_coeff @angle:c3-c3-h1 harmonic 46.868 109.560   # SOURCE3_SOURCE5 55294 0.8125
-    angle_coeff @angle:c3-c3-h2 harmonic 46.730 110.220   # SOURCE3_SOURCE5 1083 0.9457
-    angle_coeff @angle:c3-c3-hc harmonic 46.816 109.800   # SOURCE3_SOURCE5 179054 0.7972
-    angle_coeff @angle:c3-c3-hx harmonic 46.677 110.560   # SOURCE3_SOURCE5 1758 0.9658
-    angle_coeff @angle:c3-c3-i harmonic 60.771 111.150   # SOURCE3_SOURCE5 48 1.3033
-    angle_coeff @angle:c3-c3-n1 harmonic 84.875 108.980   # SOURCE4_SOURCE5 20 0.8416
-    angle_coeff @angle:c3-c3-n2 harmonic 84.123 108.800   # SOURCE3_SOURCE5 665 2.1214
-    angle_coeff @angle:c3-c3-n3 harmonic 83.305 111.040   # SOURCE3_SOURCE5 12086 1.5519
-    angle_coeff @angle:c3-c3-n4 harmonic 80.976 114.210   # SOURCE4_SOURCE5 1537 2.4293
-    angle_coeff @angle:c3-c3-n harmonic 83.161 111.610   # SOURCE3_SOURCE5 3543 1.6672
-    angle_coeff @angle:c3-c3-na harmonic 82.668 112.880   # SOURCE4_SOURCE5 1677 1.4742
-    angle_coeff @angle:c3-c3-nh harmonic 83.541 110.460   # SOURCE4_SOURCE5 3983 1.4189
-    angle_coeff @angle:c3-c3-no harmonic 82.142 109.410   # SOURCE4_SOURCE5 111 1.3831
-    angle_coeff @angle:c3-c3-o harmonic 85.929 113.010   # SOURCE4_SOURCE5 31 1.2728
-    angle_coeff @angle:c3-c3-oh harmonic 84.642 110.190   # SOURCE3_SOURCE5 10188 1.4761
-    angle_coeff @angle:c3-c3-os harmonic 85.306 107.970   # SOURCE3_SOURCE5 11384 1.3754
-    angle_coeff @angle:c3-c3-p3 harmonic 79.425 113.360   # SOURCE4_SOURCE5 47 0.9033
-    angle_coeff @angle:c3-c3-p5 harmonic 80.490 112.020   # SOURCE4_SOURCE5 346 1.5599
-    angle_coeff @angle:c3-c3-s4 harmonic 63.481 110.120   # SOURCE4_SOURCE5 117 0.9869
-    angle_coeff @angle:c3-c3-s6 harmonic 64.024 110.220   # SOURCE4_SOURCE5 420 1.6420
-    angle_coeff @angle:c3-c3-sh harmonic 62.313 113.130   # SOURCE4_SOURCE5 226 1.3868
-    angle_coeff @angle:c3-c3-ss harmonic 63.222 110.270   # SOURCE3_SOURCE5 1315 1.5441
-    angle_coeff @angle:c3-c3-sy harmonic 64.081 109.920   # SOURCE4_SOURCE5 62 0.8825
-    angle_coeff @angle:ca-c3-ca harmonic 65.611 112.240   # SOURCE4_SOURCE5 1062 1.7394
-    angle_coeff @angle:ca-c3-cc harmonic 65.728 112.880   # CORR_SOURCE5 146 1.4369
-    angle_coeff @angle:ca-c3-cd harmonic 65.728 112.880   # CORR_SOURCE5 146 1.4369
-    angle_coeff @angle:ca-c3-ce harmonic 65.614 112.210   # SOURCE4_SOURCE5 144 1.2359
-    angle_coeff @angle:ca-c3-cl harmonic 71.631 110.980   # SOURCE4_SOURCE5 62 0.7657
-    angle_coeff @angle:ca-c3-cx harmonic 65.472 112.510   # SOURCE4_SOURCE5 24 2.0281
-    angle_coeff @angle:ca-c3-f harmonic 87.765 111.770   # SOURCE4_SOURCE5 1080 0.3344
-    angle_coeff @angle:ca-c3-h1 harmonic 47.477 109.560   # SOURCE3_SOURCE5 3349 0.8812
-    angle_coeff @angle:ca-c3-h2 harmonic 47.451 109.700   # SOURCE4_SOURCE5 86 1.1507
-    angle_coeff @angle:ca-c3-hc harmonic 47.281 110.470   # SOURCE3_SOURCE5 13973 0.8325
-    angle_coeff @angle:ca-c3-hx harmonic 47.099 111.450   # SOURCE4_SOURCE5 113 0.5046
-    angle_coeff @angle:ca-c3-n2 harmonic 83.424 112.390   # SOURCE4_SOURCE5 58 1.2061
-    angle_coeff @angle:ca-c3-n3 harmonic 83.546 112.160   # SOURCE4_SOURCE5 1125 1.2435
-    angle_coeff @angle:ca-c3-n4 harmonic 81.721 113.800   # SOURCE4_SOURCE5 79 2.4049
-    angle_coeff @angle:ca-c3-n harmonic 83.537 112.380   # SOURCE4_SOURCE5 512 1.5411
-    angle_coeff @angle:ca-c3-na harmonic 83.330 112.870   # SOURCE4_SOURCE5 240 1.5673
-    angle_coeff @angle:ca-c3-nc harmonic 85.966 106.510   # SOURCE3 1
-    angle_coeff @angle:ca-c3-nd harmonic 85.966 106.510   # SOURCE3 1
-    angle_coeff @angle:ca-c3-nh harmonic 83.853 111.390   # SOURCE4_SOURCE5 349 0.9955
-    angle_coeff @angle:ca-c3-oh harmonic 85.192 110.620   # SOURCE4_SOURCE5 1007 1.2078
-    angle_coeff @angle:ca-c3-os harmonic 85.631 108.950   # SOURCE4_SOURCE5 1123 1.1238
-    angle_coeff @angle:ca-c3-p5 harmonic 80.237 113.600   # SOURCE4_SOURCE5 41 1.4171
-    angle_coeff @angle:ca-c3-s6 harmonic 63.909 111.540   # SOURCE4_SOURCE5 38 1.2112
-    angle_coeff @angle:ca-c3-ss harmonic 63.252 111.020   # SOURCE4_SOURCE5 226 1.6105
-    angle_coeff @angle:ca-c3-sx harmonic 63.255 110.780   # SOURCE4_SOURCE5 40 0.6145
-    angle_coeff @angle:c-c3-c1 harmonic 66.399 112.380   # SOURCE4_SOURCE5 32 1.1114
-    angle_coeff @angle:c-c3-c2 harmonic 65.824 111.330   # SOURCE4_SOURCE5 282 2.0882
-    angle_coeff @angle:c-c3-c3 harmonic 65.307 111.040   # SOURCE3_SOURCE5 8161 1.7693
-    angle_coeff @angle:c-c3-c harmonic 65.424 111.630   # SOURCE4_SOURCE5 409 2.2030
-    angle_coeff @angle:c-c3-ca harmonic 65.788 111.010   # SOURCE4_SOURCE5 1282 1.7239
-    angle_coeff @angle:c-c3-cc harmonic 65.455 113.170   # CORR_SOURCE5 164 1.3730
-    angle_coeff @angle:cc-c3-cc harmonic 66.183 112.390   # CORR_SOURCE5 14 0.8688
-    angle_coeff @angle:cc-c3-cd harmonic 66.037 112.890   # SOURCE3_SOURCE5 10 1.0674
-    angle_coeff @angle:cc-c3-cx harmonic 65.894 112.100   # SOURCE4_SOURCE5 12 1.5999
-    angle_coeff @angle:c-c3-cd harmonic 65.455 113.170   # CORR_SOURCE5 164 1.3730
-    angle_coeff @angle:c-c3-ce harmonic 65.523 111.890   # SOURCE4_SOURCE5 75 1.6968
-    angle_coeff @angle:cc-c3-f harmonic 88.472 111.310   # CORR_SOURCE5 105 0.4710
-    angle_coeff @angle:cc-c3-h1 harmonic 47.855 109.640   # SOURCE3_SOURCE5 1145 0.8896
-    angle_coeff @angle:cc-c3-hc harmonic 47.671 110.490   # SOURCE3_SOURCE5 6781 0.7714
-    angle_coeff @angle:cc-c3-hx harmonic 47.588 111.010   # SOURCE4_SOURCE5 19 0.7303
-    angle_coeff @angle:c-c3-cl harmonic 71.700 110.410   # SOURCE4_SOURCE5 146 1.5057
-    angle_coeff @angle:cc-c3-n2 harmonic 84.630 110.310   # SOURCE4_SOURCE5 32 0.5465
-    angle_coeff @angle:cc-c3-n3 harmonic 84.370 111.090   # CORR_SOURCE5 192 1.4026
-    angle_coeff @angle:cc-c3-n4 harmonic 81.467 115.580   # SOURCE4_SOURCE5 12 1.1723
-    angle_coeff @angle:cc-c3-n harmonic 84.192 111.760   # CORR_SOURCE5 51 1.5321
-    angle_coeff @angle:cc-c3-na harmonic 83.647 113.150   # SOURCE4_SOURCE5 18 0.7152
-    angle_coeff @angle:cc-c3-nc harmonic 86.190 107.040   # SOURCE3 2
-    angle_coeff @angle:cc-c3-nh harmonic 83.918 112.340   # CORR_SOURCE5 25 1.8212
-    angle_coeff @angle:cc-c3-oh harmonic 85.441 111.160   # CORR_SOURCE5 187 1.3741
-    angle_coeff @angle:cc-c3-os harmonic 86.104 108.900   # CORR_SOURCE5 213 1.1488
-    angle_coeff @angle:cc-c3-p5 harmonic 79.513 116.230   # SOURCE4_SOURCE5 12 0.7766
-    angle_coeff @angle:cc-c3-sh harmonic 62.454 114.020   # SOURCE3 1
-    angle_coeff @angle:cc-c3-ss harmonic 63.363 111.160   # CORR_SOURCE5 65 0.8483
-    angle_coeff @angle:c-c3-cx harmonic 65.687 111.150   # SOURCE4_SOURCE5 48 1.8520
-    angle_coeff @angle:cd-c3-cd harmonic 66.183 112.390   # CORR_SOURCE5 14 0.8688
-    angle_coeff @angle:cd-c3-f harmonic 88.472 111.310   # CORR_SOURCE5 105 0.4710
-    angle_coeff @angle:cd-c3-h1 harmonic 47.855 109.640   # SOURCE3_SOURCE5 1145 0.8896
-    angle_coeff @angle:cd-c3-hc harmonic 47.671 110.490   # SOURCE3_SOURCE5 6781 0.7714
-    angle_coeff @angle:cd-c3-n3 harmonic 84.370 111.090   # CORR_SOURCE5 192 1.4026
-    angle_coeff @angle:cd-c3-n harmonic 84.192 111.760   # CORR_SOURCE5 51 1.5321
-    angle_coeff @angle:cd-c3-nd harmonic 86.190 107.040   # SOURCE3 2
-    angle_coeff @angle:cd-c3-nh harmonic 83.918 112.340   # CORR_SOURCE5 25 1.8212
-    angle_coeff @angle:cd-c3-oh harmonic 85.441 111.160   # CORR_SOURCE5 187 1.3741
-    angle_coeff @angle:cd-c3-os harmonic 86.104 108.900   # CORR_SOURCE5 213 1.1488
-    angle_coeff @angle:cd-c3-sh harmonic 62.454 114.020   # SOURCE3 1
-    angle_coeff @angle:cd-c3-ss harmonic 63.363 111.160   # CORR_SOURCE5 65 0.8483
-    angle_coeff @angle:ce-c3-ce harmonic 65.825 111.470   # SOURCE4_SOURCE5 53 0.5207
-    angle_coeff @angle:ce-c3-cy harmonic 68.161 102.860   # CORR_SOURCE5 72 0.2321
-    angle_coeff @angle:ce-c3-h1 harmonic 47.473 109.540   # CORR_SOURCE5 252 0.8257
-    angle_coeff @angle:ce-c3-hc harmonic 47.247 110.590   # SOURCE3_SOURCE5 2438 0.7216
-    angle_coeff @angle:ce-c3-n3 harmonic 83.687 111.760   # CORR_SOURCE5 83 0.9878
-    angle_coeff @angle:ce-c3-n harmonic 84.343 110.220   # SOURCE4_SOURCE5 16 1.1101
-    angle_coeff @angle:ce-c3-oh harmonic 84.964 111.190   # SOURCE4_SOURCE5 74 1.5577
-    angle_coeff @angle:ce-c3-os harmonic 85.406 109.500   # SOURCE4_SOURCE5 71 1.9041
-    angle_coeff @angle:ce-c3-ss harmonic 63.335 110.720   # SOURCE4_SOURCE5 19 1.8179
-    angle_coeff @angle:c-c3-f harmonic 88.148 110.000   # SOURCE4_SOURCE5 101 0.9951
-    angle_coeff @angle:cf-c3-cy harmonic 68.165 102.860   # CORR_SOURCE5 72 0.2321
-    angle_coeff @angle:cf-c3-h1 harmonic 47.479 109.540   # CORR_SOURCE5 252 0.8257
-    angle_coeff @angle:cf-c3-hc harmonic 47.253 110.590   # SOURCE3_SOURCE5 2411 0.7279
-    angle_coeff @angle:cf-c3-n3 harmonic 83.693 111.760   # CORR_SOURCE5 83 0.9878
-    angle_coeff @angle:c-c3-h1 harmonic 47.531 108.220   # SOURCE3_SOURCE5 3484 0.9857
-    angle_coeff @angle:c-c3-h2 harmonic 47.215 109.690   # SOURCE4_SOURCE5 100 1.0452
-    angle_coeff @angle:c-c3-hc harmonic 47.411 108.770   # SOURCE3_SOURCE5 11750 0.9577
-    angle_coeff @angle:c-c3-hx harmonic 47.419 108.850   # SOURCE4_SOURCE5 172 0.8753
-    angle_coeff @angle:cl-c3-cl harmonic 81.372 109.330   # SOURCE2_SOURCE5 325 0.5772
-    angle_coeff @angle:cl-c3-f harmonic 94.073 109.110   # SOURCE4_SOURCE5 57 0.3048
-    angle_coeff @angle:cl-c3-h1 harmonic 48.859 106.780   # SOURCE3_SOURCE5 860 0.4999
-    angle_coeff @angle:cl-c3-h2 harmonic 48.808 106.990   # SOURCE4_SOURCE5 147 0.6435
-    angle_coeff @angle:cl-c3-hc harmonic 48.661 107.650   # SOURCE2 2 2.2500
-    angle_coeff @angle:cl-c3-os harmonic 91.033 110.860   # SOURCE4_SOURCE5 26 1.1129
-    angle_coeff @angle:cl-c3-ss harmonic 71.130 112.530   # SOURCE4_SOURCE5 39 1.6937
-    angle_coeff @angle:c-c3-n2 harmonic 84.195 109.670   # SOURCE4_SOURCE5 157 1.3668
-    angle_coeff @angle:c-c3-n3 harmonic 83.673 111.140   # SOURCE4_SOURCE5 1652 1.6694
-    angle_coeff @angle:c-c3-n4 harmonic 82.611 110.730   # SOURCE4_SOURCE5 103 1.8311
-    angle_coeff @angle:c-c3-n harmonic 84.540 109.060   # SOURCE3_SOURCE5 905 1.7615
-    angle_coeff @angle:c-c3-na harmonic 83.584 111.500   # SOURCE4_SOURCE5 87 1.4027
-    angle_coeff @angle:c-c3-nh harmonic 84.373 109.350   # SOURCE4_SOURCE5 106 1.8043
-    angle_coeff @angle:c-c3-oh harmonic 85.627 108.790   # SOURCE4_SOURCE5 824 1.3178
-    angle_coeff @angle:c-c3-os harmonic 85.254 109.210   # SOURCE3_SOURCE5 429 1.7229
-    angle_coeff @angle:c-c3-p5 harmonic 81.107 110.850   # SOURCE4_SOURCE5 32 1.9944
-    angle_coeff @angle:c-c3-s6 harmonic 64.058 110.670   # SOURCE4_SOURCE5 14 2.0336
-    angle_coeff @angle:c-c3-sh harmonic 63.714 108.720   # SOURCE4_SOURCE5 31 0.7714
-    angle_coeff @angle:c-c3-ss harmonic 63.788 108.840   # SOURCE3_SOURCE5 149 1.5563
-    angle_coeff @angle:cx-c3-cx harmonic 65.100 113.590   # SOURCE4_SOURCE5 27 1.6971
-    angle_coeff @angle:cx-c3-h1 harmonic 47.373 109.680   # SOURCE4_SOURCE5 611 0.9276
-    angle_coeff @angle:cx-c3-hc harmonic 47.265 110.180   # SOURCE4_SOURCE5 1366 0.9055
-    angle_coeff @angle:cx-c3-hx harmonic 46.751 112.740   # SOURCE4_SOURCE5 30 0.2036
-    angle_coeff @angle:cx-c3-n3 harmonic 83.086 113.180   # SOURCE4_SOURCE5 97 1.4360
-    angle_coeff @angle:cx-c3-n4 harmonic 86.467 101.460   # SOURCE4_SOURCE5 26 0.1569
-    angle_coeff @angle:cx-c3-n harmonic 83.435 112.430   # SOURCE4_SOURCE5 68 0.9548
-    angle_coeff @angle:cx-c3-oh harmonic 85.349 109.980   # SOURCE4_SOURCE5 145 1.5821
-    angle_coeff @angle:cx-c3-os harmonic 85.968 107.870   # SOURCE4_SOURCE5 126 1.4698
-    angle_coeff @angle:cy-c3-h1 harmonic 47.300 108.280   # SOURCE4_SOURCE5 415 1.0438
-    angle_coeff @angle:cy-c3-hc harmonic 46.770 110.750   # SOURCE3_SOURCE5 539 0.9100
-    angle_coeff @angle:cy-c3-n3 harmonic 82.598 113.410   # SOURCE4_SOURCE5 17 1.2266
-    angle_coeff @angle:cy-c3-oh harmonic 84.330 111.490   # SOURCE4_SOURCE5 347 0.5753
-    angle_coeff @angle:cy-c3-os harmonic 85.847 107.070   # SOURCE4_SOURCE5 16 1.1669
-    angle_coeff @angle:f-c3-f harmonic 121.555 107.360   # SOURCE2_SOURCE5 1178 0.5429
-    angle_coeff @angle:f-c3-h1 harmonic 66.869 107.900   # SOURCE3_SOURCE5 181 0.5803
-    angle_coeff @angle:f-c3-h2 harmonic 66.607 108.790   # SOURCE3_SOURCE5 66 0.6474
-    angle_coeff @angle:f-c3-h3 harmonic 66.233 110.080   # SOURCE4_SOURCE5 45 0.6178
-    angle_coeff @angle:f-c3-hc harmonic 66.555 108.920   # SOURCE2 5 3.0534
-    angle_coeff @angle:f-c3-n2 harmonic 112.898 110.400   # SOURCE2 3 2.6470
-    angle_coeff @angle:f-c3-os harmonic 114.397 110.580   # SOURCE4_SOURCE5 114 1.2792
-    angle_coeff @angle:f-c3-p5 harmonic 107.070 107.610   # SOURCE4_SOURCE5 35 1.1282
-    angle_coeff @angle:f-c3-s6 harmonic 83.906 109.680   # SOURCE4_SOURCE5 57 0.4273
-    angle_coeff @angle:f-c3-ss harmonic 81.883 111.750   # SOURCE4_SOURCE5 38 1.8571
-    angle_coeff @angle:h1-c3-h1 harmonic 38.802 108.460   # SOURCE3_SOURCE5 50971 0.8222
-    angle_coeff @angle:h1-c3-n1 harmonic 62.841 107.990   # HF/6-31G*_SOURCE5 7 0.3554
-    angle_coeff @angle:h1-c3-n2 harmonic 61.133 109.810   # SOURCE3_SOURCE5 957 1.0346
-    angle_coeff @angle:h1-c3-n3 harmonic 61.163 109.880   # SOURCE3_SOURCE5 20428 1.2681
-    angle_coeff @angle:h1-c3-n harmonic 61.544 108.880   # SOURCE3_SOURCE5 6816 1.0842
-    angle_coeff @angle:h1-c3-na harmonic 61.536 108.780   # SOURCE3_SOURCE5 2896 0.9339
-    angle_coeff @angle:h1-c3-nc harmonic 61.844 108.570   # SOURCE3 6 0.0764
-    angle_coeff @angle:h1-c3-nd harmonic 61.844 108.570   # SOURCE3 6
-    angle_coeff @angle:h1-c3-nh harmonic 61.213 109.790   # SOURCE3_SOURCE5 6106 1.0471
-    angle_coeff @angle:h1-c3-no harmonic 59.962 105.470   # SOURCE4_SOURCE5 73 0.6459
-    angle_coeff @angle:h1-c3-o harmonic 64.637 116.450   # SOURCE3_SOURCE5 25 1.4798
-    angle_coeff @angle:h1-c3-oh harmonic 62.540 110.260   # SOURCE3_SOURCE5 7971 1.1355
-    angle_coeff @angle:h1-c3-os harmonic 62.377 109.780   # SOURCE3_SOURCE5 19982 1.1092
-    angle_coeff @angle:h1-c3-p5 harmonic 54.608 108.270   # SOURCE4_SOURCE5 222 1.1376
-    angle_coeff @angle:h1-c3-s4 harmonic 42.850 107.920   # SOURCE3_SOURCE5 496 0.6942
-    angle_coeff @angle:h1-c3-s harmonic 41.631 112.370   # SOURCE3_SOURCE5 14 0.4580
-    angle_coeff @angle:h1-c3-s6 harmonic 43.600 107.150   # SOURCE3_SOURCE5 1022 0.8992
-    angle_coeff @angle:h1-c3-sh harmonic 42.420 108.420   # SOURCE3_SOURCE5 259 1.4350
-    angle_coeff @angle:h1-c3-ss harmonic 42.463 108.760   # SOURCE3_SOURCE5 3369 1.0506
-    angle_coeff @angle:h1-c3-sx harmonic 42.605 107.700   # SOURCE3_SOURCE5 201 0.7977
-    angle_coeff @angle:h1-c3-sy harmonic 43.421 107.880   # SOURCE3_SOURCE5 377 1.1089
-    angle_coeff @angle:h2-c3-h2 harmonic 38.523 110.200   # SOURCE3_SOURCE5 677 0.8586
-    angle_coeff @angle:h2-c3-i harmonic 39.064 104.990   # SOURCE3 2
-    angle_coeff @angle:h2-c3-n2 harmonic 61.031 110.200   # SOURCE3_SOURCE5 69 0.8494
-    angle_coeff @angle:h2-c3-n3 harmonic 61.318 109.350   # SOURCE4_SOURCE5 660 0.9086
-    angle_coeff @angle:h2-c3-n harmonic 62.008 107.280   # SOURCE4_SOURCE5 692 1.3634
-    angle_coeff @angle:h2-c3-na harmonic 61.963 107.310   # SOURCE3_SOURCE5 428 0.9670
-    angle_coeff @angle:h2-c3-nc harmonic 61.596 109.470   # SOURCE3 10 0.3133
-    angle_coeff @angle:h2-c3-nd harmonic 61.596 109.470   # SOURCE3 10
-    angle_coeff @angle:h2-c3-nh harmonic 61.159 110.010   # SOURCE4_SOURCE5 274 1.1061
-    angle_coeff @angle:h2-c3-no harmonic 59.186 108.270   # SOURCE3_SOURCE5 13 0.4528
-    angle_coeff @angle:h2-c3-o harmonic 66.832 108.970   # SOURCE3 4
-    angle_coeff @angle:h2-c3-oh harmonic 62.785 109.430   # SOURCE3_SOURCE5 258 1.6998
-    angle_coeff @angle:h2-c3-os harmonic 62.442 109.580   # SOURCE3_SOURCE5 2823 0.6377
-    angle_coeff @angle:h2-c3-s4 harmonic 42.969 107.310   # SOURCE3_SOURCE5 29 0.3344
-    angle_coeff @angle:h2-c3-s harmonic 42.709 106.750   # SOURCE3 4
-    angle_coeff @angle:h2-c3-s6 harmonic 43.728 106.510   # SOURCE4_SOURCE5 67 1.0466
-    angle_coeff @angle:h2-c3-sh harmonic 42.525 107.870   # SOURCE3 6 0.4376
-    angle_coeff @angle:h2-c3-ss harmonic 42.544 108.330   # SOURCE3_SOURCE5 279 1.1804
-    angle_coeff @angle:h3-c3-n3 harmonic 61.502 108.730   # SOURCE4_SOURCE5 32 1.8953
-    angle_coeff @angle:h3-c3-nc harmonic 61.634 109.370   # SOURCE3 1
-    angle_coeff @angle:h3-c3-nd harmonic 61.634 109.370   # SOURCE3 1
-    angle_coeff @angle:h3-c3-nh harmonic 61.116 110.200   # SOURCE4_SOURCE5 11 1.4222
-    angle_coeff @angle:h3-c3-os harmonic 61.911 111.510   # SOURCE4_SOURCE5 44 1.4444
-    angle_coeff @angle:h3-c3-ss harmonic 42.391 109.090   # SOURCE4_SOURCE5 19 0.8547
-    angle_coeff @angle:hc-c3-hc harmonic 38.960 107.580   # SOURCE3_SOURCE5 92717 0.5328
-    angle_coeff @angle:hc-c3-i harmonic 39.071 104.990   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n2 harmonic 61.220 109.500   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n3 harmonic 61.186 109.800   # SOURCE2 5 2.0070
-    angle_coeff @angle:hc-c3-n4 harmonic 60.071 107.900   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n harmonic 61.369 109.500   # SOURCE3 1
-    angle_coeff @angle:hc-c3-na harmonic 61.334 109.500   # SOURCE3 1
-    angle_coeff @angle:hc-c3-nh harmonic 60.731 111.540   # SOURCE3 1
-    angle_coeff @angle:hc-c3-no harmonic 59.477 107.200   # SOURCE2 1
-    angle_coeff @angle:hc-c3-oh harmonic 62.756 109.500   # SOURCE3 1
-    angle_coeff @angle:hc-c3-os harmonic 62.686 108.700   # SOURCE2 13 2.3739
-    angle_coeff @angle:hc-c3-p2 harmonic 53.633 110.180   # SOURCE3 25 0.4057
-    angle_coeff @angle:hc-c3-p3 harmonic 53.601 109.890   # SOURCE3_SOURCE5 528 0.6740
-    angle_coeff @angle:hc-c3-p4 harmonic 54.339 109.450   # SOURCE3_SOURCE5 128 0.4042
-    angle_coeff @angle:hc-c3-p5 harmonic 54.567 108.430   # SOURCE3_SOURCE5 513 1.0539
-    angle_coeff @angle:hc-c3-px harmonic 54.606 109.700   # SOURCE3_SOURCE5 103 0.3664
-    angle_coeff @angle:hc-c3-py harmonic 54.373 109.180   # SOURCE3_SOURCE5 74 0.4506
-    angle_coeff @angle:hc-c3-s4 harmonic 42.934 107.500   # SOURCE2 1
-    angle_coeff @angle:hc-c3-s6 harmonic 43.388 108.200   # SOURCE3 1
-    angle_coeff @angle:hc-c3-sh harmonic 42.529 107.870   # SOURCE2 3 2.0981
-    angle_coeff @angle:hc-c3-ss harmonic 42.463 108.760   # SOURCE2 3 1.6891
-    angle_coeff @angle:hx-c3-hx harmonic 38.782 109.750   # SOURCE3_SOURCE5 5075 0.8234
-    angle_coeff @angle:hx-c3-n4 harmonic 60.076 108.010   # SOURCE3_SOURCE5 6129 1.3658
-    angle_coeff @angle:i-c3-i harmonic 66.247 113.120   # SOURCE3 1
-    angle_coeff @angle:n1-c3-n1 harmonic 112.470 105.070   # HF/6-31G* 1
-    angle_coeff @angle:n2-c3-n2 harmonic 107.595 109.680   # SOURCE3_SOURCE5 6 0.6095
-    angle_coeff @angle:n2-c3-nh harmonic 106.900 111.270   # SOURCE4_SOURCE5 19 0.9194
-    angle_coeff @angle:n2-c3-oh harmonic 108.058 111.890   # SOURCE4_SOURCE5 31 0.2948
-    angle_coeff @angle:n2-c3-os harmonic 108.177 111.040   # SOURCE4_SOURCE5 16 1.7109
-    angle_coeff @angle:n3-c3-n3 harmonic 106.945 111.230   # SOURCE4_SOURCE5 123 1.3731
-    angle_coeff @angle:n3-c3-nc harmonic 106.282 113.290   # SOURCE3 1
-    angle_coeff @angle:n3-c3-nd harmonic 106.282 113.290   # SOURCE3 1
-    angle_coeff @angle:n3-c3-nh harmonic 107.270 110.610   # SOURCE4_SOURCE5 58 1.2027
-    angle_coeff @angle:n3-c3-oh harmonic 108.693 110.700   # SOURCE4_SOURCE5 52 0.9667
-    angle_coeff @angle:n3-c3-os harmonic 109.486 108.510   # SOURCE4_SOURCE5 53 1.7879
-    angle_coeff @angle:n3-c3-p5 harmonic 103.225 109.410   # SOURCE4_SOURCE5 26 1.5078
-    angle_coeff @angle:n3-c3-ss harmonic 81.202 107.380   # SOURCE4_SOURCE5 50 1.6843
-    angle_coeff @angle:n4-c3-n4 harmonic 102.708 113.320   # SOURCE3 1
-    angle_coeff @angle:na-c3-na harmonic 106.005 113.490   # SOURCE3 1
-    angle_coeff @angle:na-c3-os harmonic 109.296 109.030   # SOURCE4_SOURCE5 495 0.5894
-    angle_coeff @angle:nc-c3-nc harmonic 107.885 110.610   # SOURCE3 1
-    angle_coeff @angle:nc-c3-nh harmonic 106.714 112.430   # SOURCE3 1
-    angle_coeff @angle:nc-c3-os harmonic 106.495 115.410   # SOURCE3 3 1.0288
-    angle_coeff @angle:nd-c3-nd harmonic 107.885 110.610   # SOURCE3 1
-    angle_coeff @angle:nd-c3-nh harmonic 106.714 112.430   # SOURCE3 1
-    angle_coeff @angle:nd-c3-os harmonic 106.495 115.410   # SOURCE3 3
-    angle_coeff @angle:nh-c3-nh harmonic 109.672 105.870   # SOURCE3 1
-    angle_coeff @angle:nh-c3-oh harmonic 107.958 112.270   # SOURCE4_SOURCE5 43 0.9258
-    angle_coeff @angle:nh-c3-os harmonic 109.202 109.130   # SOURCE4_SOURCE5 47 1.3529
-    angle_coeff @angle:nh-c3-p5 harmonic 101.809 112.500   # SOURCE4 5 1.7371
-    angle_coeff @angle:nh-c3-ss harmonic 80.602 109.010   # SOURCE4_SOURCE5 19 2.2237
-    angle_coeff @angle:n-c3-n2 harmonic 106.958 111.310   # SOURCE4_SOURCE5 12 1.5991
-    angle_coeff @angle:n-c3-n3 harmonic 107.105 111.110   # SOURCE4_SOURCE5 37 1.6907
-    angle_coeff @angle:n-c3-n harmonic 106.473 112.650   # SOURCE3_SOURCE5 30 2.1166
-    angle_coeff @angle:n-c3-nh harmonic 108.332 108.660   # SOURCE4_SOURCE5 26 1.9779
-    angle_coeff @angle:n-c3-oh harmonic 107.902 112.560   # SOURCE4_SOURCE5 75 1.1310
-    angle_coeff @angle:no-c3-no harmonic 105.051 105.180   # SOURCE4_SOURCE5 23 1.9192
-    angle_coeff @angle:n-c3-os harmonic 109.285 109.130   # SOURCE4_SOURCE5 432 0.8256
-    angle_coeff @angle:n-c3-p5 harmonic 102.749 110.520   # SOURCE4_SOURCE5 12 1.2739
-    angle_coeff @angle:oh-c3-oh harmonic 110.720 109.900   # SOURCE4_SOURCE5 20 1.5118
-    angle_coeff @angle:oh-c3-os harmonic 110.658 109.380   # SOURCE4_SOURCE5 280 1.2270
-    angle_coeff @angle:oh-c3-p5 harmonic 104.174 108.680   # SOURCE4_SOURCE5 77 1.3087
-    angle_coeff @angle:oh-c3-sh harmonic 78.616 115.460   # SOURCE3 1
-    angle_coeff @angle:o-c3-o harmonic 113.472 122.300   # SOURCE3 1
-    angle_coeff @angle:os-c3-os harmonic 110.893 108.290   # SOURCE3_SOURCE5 723 1.0283
-    angle_coeff @angle:os-c3-p5 harmonic 104.392 107.990   # SOURCE4_SOURCE5 63 2.0205
-    angle_coeff @angle:os-c3-ss harmonic 81.130 108.590   # SOURCE4_SOURCE5 54 1.6231
-    angle_coeff @angle:p2-c3-p2 harmonic 104.003 110.480   # SOURCE3 1
-    angle_coeff @angle:p3-c3-p3 harmonic 103.975 110.160   # SOURCE3 1
-    angle_coeff @angle:p5-c3-p5 harmonic 105.046 110.130   # SOURCE4 33 2.4116
-    angle_coeff @angle:p5-c3-ss harmonic 81.364 111.480   # SOURCE4_SOURCE5 12 1.9291
-    angle_coeff @angle:s4-c3-s4 harmonic 63.477 112.290   # SOURCE3 2 1.2724
-    angle_coeff @angle:s4-c3-s6 harmonic 63.526 113.520   # SOURCE3 1
-    angle_coeff @angle:s6-c3-s6 harmonic 64.593 111.220   # SOURCE3_SOURCE5 6 1.7567
-    angle_coeff @angle:sh-c3-sh harmonic 61.944 116.260   # SOURCE3 1
-    angle_coeff @angle:sh-c3-ss harmonic 63.545 110.730   # SOURCE3 1
-    angle_coeff @angle:s-c3-s harmonic 60.088 123.350   # SOURCE3 1
-    angle_coeff @angle:ss-c3-ss harmonic 63.417 111.440   # SOURCE4_SOURCE5 66 1.6272
-    angle_coeff @angle:br-ca-br harmonic 67.710 117.600   # SOURCE3 1
-    angle_coeff @angle:br-ca-ca harmonic 64.160 119.300   # SOURCE3_SOURCE5 640 0.4898
-    angle_coeff @angle:c1-ca-c1 harmonic 66.786 120.000   # SOURCE3 1
-    angle_coeff @angle:c1-ca-ca harmonic 67.736 120.000   # SOURCE3 1
-    angle_coeff @angle:c2-ca-c2 harmonic 69.458 120.000   # SOURCE3 1
-    angle_coeff @angle:c2-ca-ca harmonic 68.938 120.600   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c2 harmonic 66.051 120.000   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c3 harmonic 64.318 116.800   # SOURCE3 1
-    angle_coeff @angle:c3-ca-ca harmonic 65.583 120.770   # SOURCE3_SOURCE5 23865 1.2220
-    angle_coeff @angle:c3-ca-cp harmonic 65.482 120.630   # CORR 120
-    angle_coeff @angle:c3-ca-cq harmonic 65.482 120.630   # CORR 120
-    angle_coeff @angle:c3-ca-na harmonic 83.171 118.720   # SOURCE4_SOURCE5 145 1.1124
-    angle_coeff @angle:c3-ca-nb harmonic 84.916 116.680   # SOURCE4_SOURCE5 1062 0.9093
-    angle_coeff @angle:ca-ca-ca harmonic 68.767 120.020   # SOURCE3_SOURCE5 108055 0.7701
-    angle_coeff @angle:ca-ca-cc harmonic 67.122 120.790   # SOURCE3_SOURCE5 2048 2.0941
-    angle_coeff @angle:ca-ca-cd harmonic 67.122 120.790   # SOURCE3_SOURCE5 2048 2.0941
-    angle_coeff @angle:ca-ca-ce harmonic 66.584 120.820   # SOURCE3_SOURCE5 3962 1.5682
-    angle_coeff @angle:ca-ca-cf harmonic 66.584 120.820   # SOURCE3_SOURCE5 3948 1.5732
-    angle_coeff @angle:ca-ca-cg harmonic 67.841 120.270   # SOURCE3_SOURCE5 453 0.4194
-    angle_coeff @angle:ca-ca-ch harmonic 67.841 120.270   # SOURCE3_SOURCE5 447 0.4218
-    angle_coeff @angle:ca-ca-cl harmonic 72.112 119.390   # SOURCE4_SOURCE5 6669 0.5363
-    angle_coeff @angle:ca-ca-cp harmonic 68.394 120.690   # CORR_SOURCE5 1915 0.8596
-    angle_coeff @angle:ca-ca-cq harmonic 68.394 120.690   # CORR_SOURCE5 1915 0.8596
-    angle_coeff @angle:ca-ca-cx harmonic 66.227 120.830   # SOURCE4 71 1.3062
-    angle_coeff @angle:ca-ca-cy harmonic 65.564 120.860   # SOURCE4 17 2.0287
-    angle_coeff @angle:ca-ca-f harmonic 89.261 118.960   # SOURCE4_SOURCE5 2636 0.3804
-    angle_coeff @angle:ca-ca-h4 harmonic 48.561 120.340   # SOURCE3_SOURCE5 2590 0.5568
-    angle_coeff @angle:ca-ca-ha harmonic 48.680 119.880   # SOURCE3_SOURCE5 126779 0.4424
-    angle_coeff @angle:ca-ca-i harmonic 61.098 119.110   # SOURCE3_SOURCE5 123 0.9416
-    angle_coeff @angle:ca-ca-n1 harmonic 88.104 119.780   # HF/6-31G*_SOURCE5 14 0.4655
-    angle_coeff @angle:ca-ca-n2 harmonic 89.100 119.570   # SOURCE3 1
-    angle_coeff @angle:ca-ca-n4 harmonic 83.650 119.310   # SOURCE3_SOURCE5 63 1.4960
-    angle_coeff @angle:ca-ca-n harmonic 85.629 120.190   # SOURCE3_SOURCE5 3041 2.2480
-    angle_coeff @angle:ca-ca-na harmonic 87.167 118.340   # SOURCE3 54 3.6168
-    angle_coeff @angle:ca-ca-nb harmonic 86.849 122.940   # SOURCE3_SOURCE5 5507 1.1495
-    angle_coeff @angle:ca-ca-nc harmonic 87.635 119.720   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-nd harmonic 87.635 119.720   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-ne harmonic 85.610 120.610   # SOURCE3_SOURCE5 349 2.0914
-    angle_coeff @angle:ca-ca-nf harmonic 85.610 120.610   # SOURCE3_SOURCE5 349 2.0914
-    angle_coeff @angle:ca-ca-nh harmonic 86.163 120.950   # SOURCE3_SOURCE5 4970 1.2168
-    angle_coeff @angle:ca-ca-no harmonic 84.250 119.010   # SOURCE3_SOURCE5 854 0.7071
-    angle_coeff @angle:ca-ca-o harmonic 89.534 123.260   # SOURCE4_SOURCE5 35 1.2620
-    angle_coeff @angle:ca-ca-oh harmonic 87.211 119.900   # SOURCE3_SOURCE5 6384 1.7827
-    angle_coeff @angle:ca-ca-os harmonic 87.289 119.200   # SOURCE3 52 0.5240
-    angle_coeff @angle:ca-ca-p2 harmonic 81.329 114.360   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p3 harmonic 79.908 120.010   # SOURCE3_SOURCE5 24 1.1566
-    angle_coeff @angle:ca-ca-p4 harmonic 80.525 120.300   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p5 harmonic 80.938 120.240   # SOURCE4_SOURCE5 15 0.0746
-    angle_coeff @angle:ca-ca-pe harmonic 79.643 120.450   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-pf harmonic 79.643 120.450   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-px harmonic 79.761 120.530   # SOURCE3 10 0.4509
-    angle_coeff @angle:ca-ca-py harmonic 80.172 120.250   # SOURCE3_SOURCE5 75 1.5353
-    angle_coeff @angle:ca-ca-s4 harmonic 63.561 119.150   # SOURCE3 1
-    angle_coeff @angle:ca-ca-s6 harmonic 63.822 120.430   # SOURCE4_SOURCE5 89 1.1843
-    angle_coeff @angle:ca-ca-s harmonic 64.056 122.550   # SOURCE3 4
-    angle_coeff @angle:ca-ca-sh harmonic 63.072 121.780   # SOURCE4_SOURCE5 54 1.3490
-    angle_coeff @angle:ca-ca-ss harmonic 63.530 120.060   # SOURCE3_SOURCE5 1341 2.1632
-    angle_coeff @angle:ca-ca-sx harmonic 62.473 119.280   # SOURCE3_SOURCE5 140 1.1919
-    angle_coeff @angle:ca-ca-sy harmonic 63.407 119.420   # SOURCE3_SOURCE5 1489 0.7572
-    angle_coeff @angle:c-ca-c3 harmonic 64.497 118.060   # SOURCE3 1
-    angle_coeff @angle:c-ca-c harmonic 64.519 120.000   # SOURCE3 1
-    angle_coeff @angle:c-ca-ca harmonic 66.351 120.330   # SOURCE3_SOURCE5 8320 1.9221
-    angle_coeff @angle:cc-ca-cp harmonic 66.010 124.300   # SOURCE4_SOURCE5 20 0.6423
-    angle_coeff @angle:cc-ca-nb harmonic 86.709 117.750   # CORR_SOURCE5 42 1.7067
-    angle_coeff @angle:cd-ca-nb harmonic 86.709 117.750   # CORR_SOURCE5 42 1.7067
-    angle_coeff @angle:ce-ca-na harmonic 84.062 119.920   # SOURCE4_SOURCE5 38 0.5659
-    angle_coeff @angle:ce-ca-nb harmonic 86.028 117.560   # CORR_SOURCE5 91 0.8492
-    angle_coeff @angle:cf-ca-nb harmonic 86.028 117.560   # CORR_SOURCE5 91 0.8492
-    angle_coeff @angle:cg-ca-cp harmonic 67.320 121.530   # SOURCE4_SOURCE5 24 0.1831
-    angle_coeff @angle:c-ca-ha harmonic 46.900 115.900   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cl harmonic 80.510 118.720   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cp harmonic 71.726 120.390   # SOURCE4_SOURCE5 52 0.5449
-    angle_coeff @angle:cl-ca-nb harmonic 92.329 116.180   # SOURCE4_SOURCE5 152 0.5909
-    angle_coeff @angle:c-ca-nb harmonic 85.429 117.780   # SOURCE4_SOURCE5 262 1.1507
-    angle_coeff @angle:c-ca-nc harmonic 80.781 130.800   # SOURCE3 1
-    angle_coeff @angle:c-ca-nd harmonic 80.781 130.800   # SOURCE3 1
-    angle_coeff @angle:cp-ca-f harmonic 88.831 119.420   # SOURCE4_SOURCE5 46 0.2425
-    angle_coeff @angle:cp-ca-h4 harmonic 48.404 120.090   # SOURCE4_SOURCE5 62 0.4243
-    angle_coeff @angle:cp-ca-ha harmonic 48.475 119.860   # CORR_SOURCE5 1240 0.5472
-    angle_coeff @angle:cp-ca-na harmonic 90.665 108.790   # SOURCE4_SOURCE5 514 0.5055
-    angle_coeff @angle:cp-ca-nb harmonic 86.369 123.580   # SOURCE4_SOURCE5 129 0.8391
-    angle_coeff @angle:cp-ca-nh harmonic 85.714 121.560   # SOURCE4_SOURCE5 30 0.5872
-    angle_coeff @angle:cp-ca-oh harmonic 86.623 120.850   # SOURCE4_SOURCE5 41 1.3658
-    angle_coeff @angle:cp-ca-ss harmonic 65.950 111.170   # SOURCE4_SOURCE5 24 1.8180
-    angle_coeff @angle:cp-ca-sy harmonic 65.646 111.180   # CORR 4
-    angle_coeff @angle:cq-ca-ha harmonic 48.475 119.860   # CORR_SOURCE5 1240 0.5472
-    angle_coeff @angle:cq-ca-sy harmonic 65.646 111.180   # CORR 4
-    angle_coeff @angle:f-ca-f harmonic 116.252 117.500   # SOURCE3 1
-    angle_coeff @angle:f-ca-nb harmonic 116.437 114.670   # SOURCE4_SOURCE5 42 0.4295
-    angle_coeff @angle:h4-ca-n harmonic 61.444 116.020   # SOURCE3 1
-    angle_coeff @angle:h4-ca-na harmonic 62.367 116.320   # SOURCE3_SOURCE5 394 0.4031
-    angle_coeff @angle:h4-ca-nb harmonic 64.066 116.030   # SOURCE3_SOURCE5 2217 0.2861
-    angle_coeff @angle:h4-ca-nc harmonic 62.978 118.360   # SOURCE3 1
-    angle_coeff @angle:h4-ca-nd harmonic 62.978 118.360   # SOURCE3 1
-    angle_coeff @angle:h4-ca-os harmonic 64.330 111.150   # SOURCE3 1
-    angle_coeff @angle:h4-ca-ss harmonic 42.528 116.190   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nb harmonic 64.141 115.820   # SOURCE3_SOURCE5 618 0.3893
-    angle_coeff @angle:h5-ca-nc harmonic 62.019 122.110   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nd harmonic 62.019 122.110   # SOURCE3 1
-    angle_coeff @angle:ha-ca-n2 harmonic 65.427 116.000   # SOURCE2 1
-    angle_coeff @angle:ha-ca-p2 harmonic 51.256 122.560   # SOURCE3 1
-    angle_coeff @angle:i-ca-i harmonic 67.026 119.280   # SOURCE3 1
-    angle_coeff @angle:n1-ca-n1 harmonic 114.391 117.030   # HF/6-31G* 1
-    angle_coeff @angle:n2-ca-n2 harmonic 115.741 120.000   # SOURCE3 1
-    angle_coeff @angle:n2-ca-na harmonic 112.235 119.600   # SOURCE3 1
-    angle_coeff @angle:n4-ca-n4 harmonic 102.984 116.820   # SOURCE3 1
-    angle_coeff @angle:na-ca-na harmonic 115.064 107.620   # SOURCE4_SOURCE5 11 0.8382
-    angle_coeff @angle:na-ca-nb harmonic 107.575 127.090   # SOURCE4_SOURCE5 708 1.9791
-    angle_coeff @angle:na-ca-nh harmonic 109.505 118.660   # SOURCE4_SOURCE5 73 0.9977
-    angle_coeff @angle:nb-ca-nb harmonic 109.369 127.260   # SOURCE4_SOURCE5 1586 1.1854
-    angle_coeff @angle:nb-ca-nc harmonic 109.175 126.500   # CORR_SOURCE5 33 1.0453
-    angle_coeff @angle:nb-ca-nd harmonic 109.175 126.500   # CORR_SOURCE5 33 1.0453
-    angle_coeff @angle:nb-ca-nh harmonic 112.063 116.940   # SOURCE4_SOURCE5 2042 0.7868
-    angle_coeff @angle:nb-ca-oh harmonic 112.676 117.680   # SOURCE4_SOURCE5 182 0.7979
-    angle_coeff @angle:nb-ca-os harmonic 111.458 119.720   # SOURCE4_SOURCE5 194 0.7211
-    angle_coeff @angle:nb-ca-sh harmonic 80.990 117.610   # SOURCE4_SOURCE5 35 1.3741
-    angle_coeff @angle:nb-ca-ss harmonic 80.595 118.800   # SOURCE4_SOURCE5 111 1.8247
-    angle_coeff @angle:nc-ca-nc harmonic 107.717 128.740   # SOURCE3 1
-    angle_coeff @angle:nc-ca-nh harmonic 110.670 118.860   # SOURCE3 1
-    angle_coeff @angle:nd-ca-nd harmonic 107.717 128.740   # SOURCE3 1
-    angle_coeff @angle:nd-ca-nh harmonic 110.670 118.860   # SOURCE3 1
-    angle_coeff @angle:nh-ca-nh harmonic 108.376 120.980   # SOURCE3 1
-    angle_coeff @angle:n-ca-nc harmonic 107.316 123.860   # SOURCE3 1
-    angle_coeff @angle:n-ca-nd harmonic 107.316 123.860   # SOURCE3 1
-    angle_coeff @angle:n-ca-nh harmonic 109.547 116.160   # SOURCE3 1
-    angle_coeff @angle:no-ca-no harmonic 103.915 117.140   # SOURCE3 1
-    angle_coeff @angle:oh-ca-oh harmonic 110.589 120.000   # SOURCE3 1
-    angle_coeff @angle:o-ca-o harmonic 118.708 126.820   # SOURCE3 1
-    angle_coeff @angle:os-ca-os harmonic 113.107 113.730   # SOURCE3 1
-    angle_coeff @angle:p2-ca-p2 harmonic 100.107 121.200   # SOURCE3 1
-    angle_coeff @angle:p3-ca-p3 harmonic 100.783 121.460   # SOURCE3 1
-    angle_coeff @angle:p5-ca-p5 harmonic 103.117 120.000   # SOURCE3 1
-    angle_coeff @angle:s4-ca-s4 harmonic 66.946 105.810   # SOURCE3 1
-    angle_coeff @angle:s6-ca-s6 harmonic 67.745 105.810   # SOURCE3 1
-    angle_coeff @angle:sh-ca-sh harmonic 63.051 120.240   # SOURCE3 1
-    angle_coeff @angle:s-ca-s harmonic 63.293 125.140   # SOURCE3 1
-    angle_coeff @angle:ss-ca-ss harmonic 64.440 115.150   # SOURCE3 1
-    angle_coeff @angle:br-c-br harmonic 67.692 113.100   # SOURCE3 1
-    angle_coeff @angle:br-c-c3 harmonic 64.598 110.740   # SOURCE3 1
-    angle_coeff @angle:br-c-o harmonic 78.490 121.460   # SOURCE3 5 1.6264
-    angle_coeff @angle:c1-c-c1 harmonic 67.194 115.320   # SOURCE3 1
-    angle_coeff @angle:c1-c-o harmonic 87.628 122.340   # SOURCE3 1
-    angle_coeff @angle:c2-c-c2 harmonic 69.337 116.780   # SOURCE3 1
-    angle_coeff @angle:c2-c-ha harmonic 49.151 115.950   # SOURCE3 1
-    angle_coeff @angle:c2-c-o harmonic 91.182 119.120   # SOURCE3 2
-    angle_coeff @angle:c2-c-s harmonic 66.780 119.160   # SOURCE3 2
-    angle_coeff @angle:c3-c-c3 harmonic 64.041 116.500   # SOURCE3_SOURCE5 720 1.3034
-    angle_coeff @angle:c3-c-ca harmonic 64.216 118.400   # SOURCE4_SOURCE5 749 1.4991
-    angle_coeff @angle:c3-c-cc harmonic 64.984 117.290   # CORR_SOURCE5 118 1.7737
-    angle_coeff @angle:c3-c-cd harmonic 64.984 117.290   # CORR_SOURCE5 118 1.7737
-    angle_coeff @angle:c3-c-ce harmonic 64.919 116.440   # CORR_SOURCE5 543 1.3559
-    angle_coeff @angle:c3-c-cf harmonic 64.919 116.440   # CORR_SOURCE5 543 1.3559
-    angle_coeff @angle:c3-c-cg harmonic 65.958 115.000   # SOURCE2 1
-    angle_coeff @angle:c3-c-ch harmonic 65.958 115.000   # SOURCE2 1
-    angle_coeff @angle:c3-c-cl harmonic 71.237 111.990   # SOURCE3 2 0.0125
-    angle_coeff @angle:c3-c-f harmonic 88.418 110.700   # SOURCE2 1
-    angle_coeff @angle:c3-c-h4 harmonic 46.112 114.640   # SOURCE4_SOURCE5 193 0.4989
-    angle_coeff @angle:c3-c-ha harmonic 46.047 115.220   # SOURCE3 15 0.3181
-    angle_coeff @angle:c3-c-i harmonic 60.388 112.940   # SOURCE3 1
-    angle_coeff @angle:c3-c-n2 harmonic 83.534 114.530   # SOURCE3 1
-    angle_coeff @angle:c3-c-n4 harmonic 81.106 112.260   # SOURCE3 2
-    angle_coeff @angle:c3-c-n harmonic 84.266 115.180   # SOURCE3_SOURCE5 2997 1.3885
-    angle_coeff @angle:c3-c-ne harmonic 84.941 112.610   # CORR_SOURCE5 19 2.4426
-    angle_coeff @angle:c3-c-nf harmonic 84.941 112.610   # CORR_SOURCE5 19 2.4426
-    angle_coeff @angle:c3-c-o harmonic 84.552 123.200   # SOURCE3_SOURCE5 10083 1.8011
-    angle_coeff @angle:c3-c-oh harmonic 85.803 112.730   # SOURCE3_SOURCE5 1989 1.3796
-    angle_coeff @angle:c3-c-os harmonic 86.419 110.720   # SOURCE3_SOURCE5 1786 0.9391
-    angle_coeff @angle:c3-c-p3 harmonic 77.773 116.420   # SOURCE3 3 0.1291
-    angle_coeff @angle:c3-c-p5 harmonic 76.995 118.900   # SOURCE3 1
-    angle_coeff @angle:c3-c-pe harmonic 77.418 114.850   # SOURCE3 1
-    angle_coeff @angle:c3-c-pf harmonic 77.418 114.850   # SOURCE3 1
-    angle_coeff @angle:c3-c-px harmonic 77.387 115.600   # SOURCE3 1
-    angle_coeff @angle:c3-c-py harmonic 77.698 118.160   # SOURCE3 3 1.0735
-    angle_coeff @angle:c3-c-s4 harmonic 61.352 114.790   # SOURCE3 1
-    angle_coeff @angle:c3-c-s6 harmonic 61.371 114.720   # SOURCE3 1
-    angle_coeff @angle:c3-c-s harmonic 63.941 123.150   # SOURCE3_SOURCE5 66 1.3121
-    angle_coeff @angle:c3-c-sh harmonic 63.752 112.650   # SOURCE3_SOURCE5 9 1.5127
-    angle_coeff @angle:c3-c-ss harmonic 63.438 113.510   # SOURCE3_SOURCE5 65 0.9334
-    angle_coeff @angle:c3-c-sx harmonic 61.201 113.970   # SOURCE3 3 0.0610
-    angle_coeff @angle:c3-c-sy harmonic 61.612 114.280   # SOURCE3 3 0.7341
-    angle_coeff @angle:ca-c-ca harmonic 65.033 118.110   # SOURCE4_SOURCE5 506 1.8633
-    angle_coeff @angle:ca-c-cc harmonic 66.124 116.000   # CORR_SOURCE5 670 1.7109
-    angle_coeff @angle:ca-c-cd harmonic 66.124 116.000   # CORR_SOURCE5 670 1.7109
-    angle_coeff @angle:ca-c-ce harmonic 64.959 119.020   # CORR_SOURCE5 83 1.3943
-    angle_coeff @angle:ca-c-cf harmonic 64.959 119.020   # CORR_SOURCE5 83 1.3943
-    angle_coeff @angle:ca-c-h4 harmonic 46.911 115.140   # SOURCE4_SOURCE5 122 0.7683
-    angle_coeff @angle:ca-c-ha harmonic 47.184 114.120   # SOURCE3 1
-    angle_coeff @angle:ca-c-n harmonic 85.392 115.250   # SOURCE4_SOURCE5 1494 1.4889
-    angle_coeff @angle:ca-c-ne harmonic 85.290 114.710   # SOURCE4_SOURCE5 14 0.5855
-    angle_coeff @angle:ca-c-o harmonic 86.207 122.600   # SOURCE3_SOURCE5 3960 1.5802
-    angle_coeff @angle:ca-c-oh harmonic 86.748 113.450   # SOURCE4_SOURCE5 656 0.8414
-    angle_coeff @angle:ca-c-os harmonic 86.963 112.440   # SOURCE3_SOURCE5 493 0.8365
-    angle_coeff @angle:ca-c-s harmonic 64.593 122.680   # SOURCE4_SOURCE5 32 1.3788
-    angle_coeff @angle:ca-c-sh harmonic 62.515 118.630   # SOURCE3 1
-    angle_coeff @angle:ca-c-ss harmonic 63.406 115.050   # SOURCE4_SOURCE5 37 1.0695
-    angle_coeff @angle:br-cc-c harmonic 65.156 116.280   # SOURCE4_SOURCE5 32 1.1116
-    angle_coeff @angle:br-cc-cc harmonic 63.389 124.050   # SOURCE4_SOURCE5 31 1.9388
-    angle_coeff @angle:br-cc-cd harmonic 63.686 124.230   # SOURCE4_SOURCE5 116 2.3356
-    angle_coeff @angle:br-cc-na harmonic 80.565 121.580   # SOURCE4_SOURCE5 19 0.8500
-    angle_coeff @angle:c2-cc-c3 harmonic 65.262 126.110   # SOURCE3 2
-    angle_coeff @angle:c2-cc-ca harmonic 66.952 124.420   # CORR_SOURCE5 25 1.8245
-    angle_coeff @angle:c2-cc-cc harmonic 68.308 122.190   # CORR_SOURCE5 46 2.3853
-    angle_coeff @angle:c2-cc-cd harmonic 71.286 117.020   # SOURCE3 2 0.0703
-    angle_coeff @angle:c2-cc-ha harmonic 49.231 122.720   # SOURCE3 2 0.0092
-    angle_coeff @angle:c2-cc-n harmonic 86.150 124.910   # SOURCE3_SOURCE5 5 1.6803
-    angle_coeff @angle:c2-cc-os harmonic 87.991 121.420   # CORR_SOURCE5 24 0.9570
-    angle_coeff @angle:c-c-c3 harmonic 63.621 116.170   # SOURCE3_SOURCE5 58 1.1332
-    angle_coeff @angle:c3-cc-ca harmonic 63.318 126.520   # CORR_SOURCE5 370 1.8946
-    angle_coeff @angle:c3-cc-cc harmonic 66.709 115.970   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cc-cd harmonic 66.802 119.450   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cc-cf harmonic 67.395 117.840   # CORR 2
-    angle_coeff @angle:c3-cc-ha harmonic 45.517 121.520   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cc-n2 harmonic 83.336 125.690   # CORR_SOURCE5 12 1.9935
-    angle_coeff @angle:c3-cc-n harmonic 83.558 119.190   # CORR_SOURCE5 107 2.1078
-    angle_coeff @angle:c3-cc-na harmonic 82.356 122.730   # CORR_SOURCE5 961 1.6482
-    angle_coeff @angle:c3-cc-nc harmonic 83.215 120.950   # CORR_SOURCE5 456 0.8756
-    angle_coeff @angle:c3-cc-nd harmonic 83.886 122.410   # CORR_SOURCE5 653 1.6992
-    angle_coeff @angle:c3-cc-os harmonic 84.855 116.800   # CORR_SOURCE5 306 0.8990
-    angle_coeff @angle:c3-cc-ss harmonic 62.656 121.530   # CORR_SOURCE5 270 1.0948
-    angle_coeff @angle:c-c-c harmonic 64.391 111.680   # SOURCE3 2 6.1226
-    angle_coeff @angle:c-c-ca harmonic 63.623 118.600   # SOURCE4_SOURCE5 90 1.0263
-    angle_coeff @angle:ca-cc-cc harmonic 69.336 111.040   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cc-cd harmonic 69.802 113.510   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cc-ce harmonic 64.258 127.010   # SOURCE4_SOURCE5 38 1.6763
-    angle_coeff @angle:ca-cc-h4 harmonic 45.368 129.250   # SOURCE3_SOURCE5 54 1.5632
-    angle_coeff @angle:ca-cc-ha harmonic 46.300 124.040   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cc-n harmonic 85.642 117.670   # CORR 18
-    angle_coeff @angle:ca-cc-nc harmonic 84.897 120.590   # CORR_SOURCE5 224 1.0853
-    angle_coeff @angle:ca-cc-nd harmonic 85.294 123.240   # CORR_SOURCE5 246 2.3557
-    angle_coeff @angle:ca-cc-nh harmonic 84.253 122.130   # SOURCE4_SOURCE5 20 1.7636
-    angle_coeff @angle:ca-cc-oh harmonic 86.577 117.550   # CORR_SOURCE5 35 1.9318
-    angle_coeff @angle:ca-cc-os harmonic 87.229 114.750   # CORR_SOURCE5 247 2.0579
-    angle_coeff @angle:ca-cc-ss harmonic 63.408 120.800   # CORR_SOURCE5 80 2.1212
-    angle_coeff @angle:c-cc-c2 harmonic 67.513 121.170   # CORR_SOURCE5 28 1.6484
-    angle_coeff @angle:c-cc-c3 harmonic 65.378 117.760   # CORR_SOURCE5 566 1.9588
-    angle_coeff @angle:c-cc-c harmonic 65.240 121.070   # CORR_SOURCE5 128 0.8902
-    angle_coeff @angle:c-c-cc harmonic 66.020 111.670   # SOURCE3 4 5.5146
-    angle_coeff @angle:c-cc-ca harmonic 65.005 122.950   # SOURCE3 1
-    angle_coeff @angle:c-cc-cc harmonic 65.674 122.690   # SOURCE3 2
-    angle_coeff @angle:cc-c-cc harmonic 66.696 115.840   # CORR_SOURCE5 115 1.4659
-    angle_coeff @angle:cc-cc-cc harmonic 70.129 110.700   # SOURCE3 54 3.4091
-    angle_coeff @angle:cc-cc-cd harmonic 70.348 114.190   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cc-ce harmonic 64.853 127.060   # CORR_SOURCE5 61 2.3233
-    angle_coeff @angle:cc-cc-cf harmonic 68.022 122.720   # CORR_SOURCE5 66 1.9701
-    angle_coeff @angle:cc-cc-cg harmonic 65.805 125.910   # CORR_SOURCE5 41 1.1646
-    angle_coeff @angle:c-cc-cd harmonic 67.187 121.350   # CORR_SOURCE5 3554 2.2084
-    angle_coeff @angle:cc-c-cd harmonic 67.592 112.790   # SOURCE3 1
-    angle_coeff @angle:c-cc-ce harmonic 65.406 121.570   # CORR_SOURCE5 29 1.1305
-    angle_coeff @angle:cc-c-ce harmonic 66.433 115.570   # SOURCE4_SOURCE5 14 1.2088
-    angle_coeff @angle:cc-cc-f harmonic 88.377 119.190   # SOURCE4_SOURCE5 26 0.8983
-    angle_coeff @angle:c-cc-cg harmonic 67.046 117.880   # SOURCE4_SOURCE5 26 0.6759
-    angle_coeff @angle:cc-cc-h4 harmonic 46.348 127.960   # SOURCE3_SOURCE5 391 2.1732
-    angle_coeff @angle:cc-cc-ha harmonic 47.634 121.070   # CORR_SOURCE5 2414 2.2010
-    angle_coeff @angle:c-cc-cl harmonic 72.591 116.380   # CORR_SOURCE5 50 1.2099
-    angle_coeff @angle:cc-cc-n2 harmonic 87.356 122.210   # CORR_SOURCE5 37 1.6493
-    angle_coeff @angle:cc-cc-n harmonic 85.753 119.890   # SOURCE3 36 0.2095
-    angle_coeff @angle:cc-cc-na harmonic 86.536 117.770   # SOURCE3_SOURCE5 865 1.5665
-    angle_coeff @angle:cc-cc-nc harmonic 85.332 121.980   # CORR_SOURCE5 141 1.9633
-    angle_coeff @angle:cc-cc-nd harmonic 90.306 112.560   # SOURCE3 141 4.2871
-    angle_coeff @angle:cc-cc-nh harmonic 86.018 119.720   # CORR_SOURCE5 348 1.7785
-    angle_coeff @angle:cc-cc-oh harmonic 86.201 121.270   # CORR_SOURCE5 11 2.2744
-    angle_coeff @angle:cc-cc-os harmonic 87.213 117.340   # CORR_SOURCE5 217 1.9304
-    angle_coeff @angle:cc-cc-pd harmonic 84.517 115.360   # SOURCE3 84
-    angle_coeff @angle:cc-cc-ss harmonic 63.877 120.210   # CORR_SOURCE5 52 2.1160
-    angle_coeff @angle:cc-cc-sy harmonic 61.106 128.250   # SOURCE4_SOURCE5 20 0.9014
-    angle_coeff @angle:c-c-cd harmonic 66.020 111.670   # SOURCE3 4 5.5146
-    angle_coeff @angle:cd-cc-cd harmonic 70.027 120.080   # CORR_SOURCE5 119 1.6139
-    angle_coeff @angle:cd-cc-ce harmonic 65.759 128.050   # CORR_SOURCE5 350 2.4628
-    angle_coeff @angle:cd-cc-cl harmonic 71.687 123.410   # CORR_SOURCE5 115 2.1217
-    angle_coeff @angle:cd-cc-f harmonic 89.570 121.190   # SOURCE4_SOURCE5 82 0.7206
-    angle_coeff @angle:cd-cc-h4 harmonic 47.759 128.480   # SOURCE3_SOURCE5 3291 2.3189
-    angle_coeff @angle:cd-cc-ha harmonic 49.040 121.760   # SOURCE3_SOURCE5 4433 1.8701
-    angle_coeff @angle:cd-cc-n harmonic 86.990 121.330   # SOURCE3_SOURCE5 821 1.9126
-    angle_coeff @angle:cd-cc-na harmonic 92.653 106.990   # SOURCE3_SOURCE5 3003 2.3845
-    angle_coeff @angle:cd-cc-nc harmonic 91.057 111.650   # CORR_SOURCE5 1656 1.8430
-    angle_coeff @angle:cd-cc-nh harmonic 86.331 123.840   # CORR_SOURCE5 152 2.2360
-    angle_coeff @angle:cd-cc-no harmonic 82.947 128.690   # SOURCE4_SOURCE5 314 1.4409
-    angle_coeff @angle:cd-cc-oh harmonic 87.177 123.780   # CORR_SOURCE5 251 1.1988
-    angle_coeff @angle:cd-cc-os harmonic 87.957 120.300   # SOURCE3 64 5.4354
-    angle_coeff @angle:cd-cc-ss harmonic 66.887 111.550   # CORR_SOURCE5 1048 1.8648
-    angle_coeff @angle:cd-cc-sy harmonic 62.501 124.550   # CORR_SOURCE5 56 1.7107
-    angle_coeff @angle:ce-cc-na harmonic 83.371 124.350   # CORR_SOURCE5 87 1.3591
-    angle_coeff @angle:ce-cc-nc harmonic 84.769 121.100   # CORR_SOURCE5 43 1.2959
-    angle_coeff @angle:ce-cc-nd harmonic 85.887 121.700   # CORR_SOURCE5 58 1.4179
-    angle_coeff @angle:ce-cc-os harmonic 85.796 118.760   # CORR_SOURCE5 92 1.3159
-    angle_coeff @angle:ce-cc-ss harmonic 63.222 121.580   # CORR_SOURCE5 54 1.3126
-    angle_coeff @angle:c-cc-f harmonic 87.759 116.980   # SOURCE4_SOURCE5 49 0.4690
-    angle_coeff @angle:cg-cc-na harmonic 84.878 122.610   # SOURCE4_SOURCE5 12 0.9695
-    angle_coeff @angle:cg-cc-ss harmonic 63.762 120.730   # SOURCE4_SOURCE5 27 0.9221
-    angle_coeff @angle:cc-c-h4 harmonic 47.598 114.830   # SOURCE4_SOURCE5 25 0.5124
-    angle_coeff @angle:c-cc-ha harmonic 47.405 116.640   # SOURCE3_SOURCE5 896 1.3075
-    angle_coeff @angle:cl-cc-na harmonic 90.511 121.120   # SOURCE4_SOURCE5 37 0.7206
-    angle_coeff @angle:cl-cc-nd harmonic 90.963 122.070   # CORR_SOURCE5 19 1.6973
-    angle_coeff @angle:cl-cc-ss harmonic 71.934 119.850   # SOURCE4_SOURCE5 27 0.9529
-    angle_coeff @angle:c-cc-n2 harmonic 85.228 123.930   # CORR_SOURCE5 6 0.0993
-    angle_coeff @angle:c-cc-n harmonic 85.713 116.370   # CORR_SOURCE5 41 2.4875
-    angle_coeff @angle:cc-c-n harmonic 87.145 112.700   # SOURCE3_SOURCE5 1124 1.8431
-    angle_coeff @angle:c-cc-nc harmonic 83.549 123.320   # CORR_SOURCE5 27 2.2025
-    angle_coeff @angle:cc-c-nd harmonic 85.602 116.240   # CORR_SOURCE5 38 1.0053
-    angle_coeff @angle:c-cc-nd harmonic 85.323 121.880   # CORR_SOURCE5 54 2.0672
-    angle_coeff @angle:c-cc-ne harmonic 84.503 119.880   # SOURCE4 6 0.3139
-    angle_coeff @angle:cc-c-o harmonic 86.736 123.930   # SOURCE3_SOURCE5 3463 2.3073
-    angle_coeff @angle:c-cc-oh harmonic 87.608 113.660   # CORR_SOURCE5 190 1.6462
-    angle_coeff @angle:cc-c-oh harmonic 87.815 112.840   # CORR_SOURCE5 184 0.7264
-    angle_coeff @angle:c-cc-os harmonic 85.149 119.260   # CORR_SOURCE5 104 2.4145
-    angle_coeff @angle:cc-c-os harmonic 87.108 114.200   # SOURCE3_SOURCE5 427 2.2749
-    angle_coeff @angle:cc-c-s harmonic 64.011 126.280   # SOURCE4_SOURCE5 69 1.9867
-    angle_coeff @angle:cc-c-ss harmonic 64.406 112.400   # SOURCE4_SOURCE5 42 0.9902
-    angle_coeff @angle:cx-cc-nd harmonic 83.147 127.820   # SOURCE4_SOURCE5 27 1.6288
-    angle_coeff @angle:cx-cc-os harmonic 85.414 118.070   # SOURCE4_SOURCE5 23 0.0923
-    angle_coeff @angle:cd-c-cd harmonic 66.696 115.840   # CORR_SOURCE5 115 1.4659
-    angle_coeff @angle:cd-c-cx harmonic 65.553 117.430   # SOURCE4_SOURCE5 37 0.1506
-    angle_coeff @angle:cd-c-n harmonic 87.145 112.700   # SOURCE3_SOURCE5 1124 1.8431
-    angle_coeff @angle:cd-c-nc harmonic 85.602 116.240   # CORR_SOURCE5 38 1.0053
-    angle_coeff @angle:cd-c-nd harmonic 86.534 113.750   # SOURCE4_SOURCE5 28 0.0860
-    angle_coeff @angle:cd-c-o harmonic 86.736 123.930   # SOURCE3_SOURCE5 3463 2.3073
-    angle_coeff @angle:cd-c-oh harmonic 87.815 112.840   # CORR_SOURCE5 184 0.7264
-    angle_coeff @angle:cd-c-os harmonic 87.108 114.200   # SOURCE3_SOURCE5 427 2.2749
-    angle_coeff @angle:ce-c-ce harmonic 66.032 115.820   # CORR_SOURCE5 103 0.7143
-    angle_coeff @angle:ce-c-cf harmonic 65.875 116.370   # SOURCE4_SOURCE5 31 1.3157
-    angle_coeff @angle:ce-c-cx harmonic 65.246 117.390   # SOURCE4_SOURCE5 19 0.7227
-    angle_coeff @angle:ce-c-h4 harmonic 47.181 114.890   # SOURCE4_SOURCE5 113 0.4718
-    angle_coeff @angle:ce-c-ha harmonic 47.181 115.220   # SOURCE3 7 2.4188
-    angle_coeff @angle:ce-c-n harmonic 85.680 115.220   # CORR_SOURCE5 38 1.1173
-    angle_coeff @angle:ce-c-o harmonic 86.348 123.200   # SOURCE3_SOURCE5 2306 2.0617
-    angle_coeff @angle:ce-c-oh harmonic 86.976 113.620   # CORR_SOURCE5 273 1.4501
-    angle_coeff @angle:ce-c-os harmonic 87.846 110.930   # CORR_SOURCE5 445 1.6899
-    angle_coeff @angle:ce-c-s harmonic 64.731 122.630   # SOURCE3_SOURCE5 11 1.3034
-    angle_coeff @angle:ce-c-ss harmonic 64.794 110.490   # SOURCE4_SOURCE5 13 0.5852
-    angle_coeff @angle:cf-c-cf harmonic 66.032 115.820   # CORR_SOURCE5 103 0.7143
-    angle_coeff @angle:cf-c-ha harmonic 47.181 115.220   # SOURCE3 7
-    angle_coeff @angle:cf-c-n harmonic 85.680 115.220   # CORR_SOURCE5 38 1.1173
-    angle_coeff @angle:cf-c-o harmonic 86.348 123.200   # SOURCE3_SOURCE5 2306 2.0617
-    angle_coeff @angle:cf-c-oh harmonic 86.976 113.620   # CORR_SOURCE5 273 1.4501
-    angle_coeff @angle:cf-c-os harmonic 87.846 110.930   # CORR_SOURCE5 445 1.6899
-    angle_coeff @angle:cf-c-s harmonic 64.731 122.630   # SOURCE3_SOURCE5 11 1.3034
-    angle_coeff @angle:cg-c-cg harmonic 67.584 115.380   # SOURCE3 1
-    angle_coeff @angle:cg-c-ha harmonic 48.322 113.900   # SOURCE2 1
-    angle_coeff @angle:cg-c-o harmonic 88.213 121.780   # SOURCE3_SOURCE5 13 0.8393
-    angle_coeff @angle:c-c-h4 harmonic 45.243 115.800   # SOURCE4_SOURCE5 17 0.7492
-    angle_coeff @angle:h4-cc-n harmonic 62.742 115.690   # SOURCE3_SOURCE5 425 0.9142
-    angle_coeff @angle:h4-cc-na harmonic 61.487 120.530   # SOURCE3_SOURCE5 1801 1.3882
-    angle_coeff @angle:h4-cc-nc harmonic 61.716 121.140   # SOURCE3_SOURCE5 574 0.5658
-    angle_coeff @angle:h4-cc-nd harmonic 64.296 118.470   # SOURCE3_SOURCE5 435 1.3360
-    angle_coeff @angle:h4-cc-os harmonic 63.640 114.900   # SOURCE3_SOURCE5 456 0.8638
-    angle_coeff @angle:h4-cc-ss harmonic 42.456 119.970   # SOURCE3_SOURCE5 496 0.7119
-    angle_coeff @angle:h5-cc-n harmonic 62.737 115.700   # CORR_SOURCE5 41 0.7665
-    angle_coeff @angle:h5-cc-na harmonic 61.226 121.550   # SOURCE3_SOURCE5 1138 0.7136
-    angle_coeff @angle:h5-cc-nc harmonic 61.265 122.920   # SOURCE3_SOURCE5 136 0.3532
-    angle_coeff @angle:h5-cc-nd harmonic 62.461 125.520   # SOURCE3_SOURCE5 1309 0.7276
-    angle_coeff @angle:h5-cc-os harmonic 63.110 116.830   # SOURCE3_SOURCE5 42 1.3051
-    angle_coeff @angle:h5-cc-ss harmonic 42.272 121.020   # SOURCE3_SOURCE5 46 0.6462
-    angle_coeff @angle:c-c-ha harmonic 45.358 115.430   # SOURCE2 3 0.6549
-    angle_coeff @angle:ha-cc-na harmonic 61.218 121.500   # SOURCE2 1
-    angle_coeff @angle:ha-cc-nc harmonic 62.898 116.540   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cc-nd harmonic 64.154 118.880   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cc-os harmonic 64.764 110.860   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cc-pd harmonic 54.856 121.760   # SOURCE3 84
-    angle_coeff @angle:ha-cc-ss harmonic 42.168 121.640   # SOURCE2 5 1.3276
-    angle_coeff @angle:ch-c-ch harmonic 67.584 115.380   # SOURCE3 1
-    angle_coeff @angle:ch-c-ha harmonic 48.322 113.900   # SOURCE2 1
-    angle_coeff @angle:ch-c-o harmonic 88.213 121.780   # SOURCE3_SOURCE5 13 0.8393
-    angle_coeff @angle:cl-c-cl harmonic 80.720 111.300   # SOURCE2 1
-    angle_coeff @angle:cl-c-f harmonic 93.155 112.000   # SOURCE2 1
-    angle_coeff @angle:cl-c-ha harmonic 48.221 109.900   # SOURCE2 1
-    angle_coeff @angle:cl-c-o harmonic 89.044 120.690   # SOURCE3_SOURCE5 14 1.1076
-    angle_coeff @angle:cl-c-s harmonic 69.852 127.600   # SOURCE2 1
-    angle_coeff @angle:c-c-n harmonic 84.329 112.740   # SOURCE4_SOURCE5 157 2.1770
-    angle_coeff @angle:na-cc-nc harmonic 108.812 121.950   # CORR_SOURCE5 321 1.6221
-    angle_coeff @angle:na-cc-nd harmonic 115.504 112.220   # SOURCE3_SOURCE5 2726 1.5103
-    angle_coeff @angle:na-cc-no harmonic 105.313 124.590   # SOURCE4_SOURCE5 162 0.8093
-    angle_coeff @angle:na-cc-oh harmonic 111.744 117.480   # SOURCE4_SOURCE5 39 0.9806
-    angle_coeff @angle:na-cc-sx harmonic 79.683 117.020   # SOURCE4_SOURCE5 32 0.3937
-    angle_coeff @angle:na-cc-sy harmonic 79.507 120.460   # SOURCE4_SOURCE5 15 1.7292
-    angle_coeff @angle:nc-cc-nd harmonic 114.185 115.830   # CORR_SOURCE5 309 1.2424
-    angle_coeff @angle:nc-cc-nh harmonic 111.255 117.230   # CORR_SOURCE5 51 1.7463
-    angle_coeff @angle:nc-cc-no harmonic 106.922 121.730   # SOURCE4_SOURCE5 17 0.8729
-    angle_coeff @angle:nc-cc-ss harmonic 79.922 122.640   # SOURCE3_SOURCE5 10 1.3100
-    angle_coeff @angle:nd-cc-nd harmonic 110.827 128.070   # SOURCE4_SOURCE5 17 0.2580
-    angle_coeff @angle:nd-cc-ne harmonic 107.796 129.010   # SOURCE4_SOURCE5 20 1.2478
-    angle_coeff @angle:nd-cc-nh harmonic 111.697 120.650   # SOURCE3_SOURCE5 554 1.6769
-    angle_coeff @angle:nd-cc-no harmonic 108.240 122.750   # SOURCE4_SOURCE5 80 0.3006
-    angle_coeff @angle:nd-cc-oh harmonic 112.660 121.120   # CORR_SOURCE5 31 1.3923
-    angle_coeff @angle:nd-cc-os harmonic 114.076 116.740   # CORR_SOURCE5 156 2.0183
-    angle_coeff @angle:nd-cc-sh harmonic 79.198 124.970   # SOURCE4_SOURCE5 18 0.8493
-    angle_coeff @angle:nd-cc-ss harmonic 83.264 114.510   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cc-sx harmonic 76.768 127.740   # SOURCE4_SOURCE5 33 0.6804
-    angle_coeff @angle:nd-cc-sy harmonic 79.255 123.030   # SOURCE4_SOURCE5 33 1.1587
-    angle_coeff @angle:ne-cc-ss harmonic 81.707 117.030   # SOURCE4_SOURCE5 17 0.2106
-    angle_coeff @angle:nh-cc-nh harmonic 111.696 115.960   # SOURCE3 1
-    angle_coeff @angle:nh-cc-os harmonic 111.815 116.680   # CORR_SOURCE5 36 0.7439
-    angle_coeff @angle:nh-cc-ss harmonic 80.147 121.810   # CORR_SOURCE5 128 1.0728
-    angle_coeff @angle:n-cc-n2 harmonic 112.932 119.420   # SOURCE4_SOURCE5 28 1.2985
-    angle_coeff @angle:n-cc-na harmonic 108.295 122.120   # CORR_SOURCE5 15 1.1276
-    angle_coeff @angle:n-cc-nc harmonic 106.932 126.230   # CORR_SOURCE5 118 0.4381
-    angle_coeff @angle:n-cc-nd harmonic 110.304 123.000   # CORR_SOURCE5 354 1.4352
-    angle_coeff @angle:n-cc-nh harmonic 110.935 116.940   # CORR_SOURCE5 126 0.5956
-    angle_coeff @angle:no-cc-os harmonic 109.068 117.550   # SOURCE4_SOURCE5 144 0.2521
-    angle_coeff @angle:no-cc-ss harmonic 79.693 121.060   # SOURCE4_SOURCE5 33 0.2051
-    angle_coeff @angle:n-cc-ss harmonic 79.713 122.880   # CORR_SOURCE5 82 1.5666
-    angle_coeff @angle:c-c-o harmonic 84.325 120.850   # SOURCE4_SOURCE5 712 2.3365
-    angle_coeff @angle:c-c-oh harmonic 85.170 112.070   # SOURCE3_SOURCE5 45 0.4339
-    angle_coeff @angle:c-c-os harmonic 85.272 111.410   # SOURCE4_SOURCE5 34 0.4577
-    angle_coeff @angle:os-cc-ss harmonic 81.124 119.280   # SOURCE3_SOURCE5 10 1.6753
-    angle_coeff @angle:ss-cc-ss harmonic 63.639 121.370   # CORR 22
-    angle_coeff @angle:ss-cc-sy harmonic 63.048 121.700   # CORR_SOURCE5 43 0.4842
-    angle_coeff @angle:cx-c-cx harmonic 87.506 64.600   # SOURCE2 1
-    angle_coeff @angle:cx-c-n harmonic 85.409 114.530   # SOURCE4_SOURCE5 60 1.3306
-    angle_coeff @angle:cx-c-o harmonic 85.839 122.750   # SOURCE4_SOURCE5 366 2.2300
-    angle_coeff @angle:cx-c-oh harmonic 86.840 112.520   # SOURCE4_SOURCE5 43 1.3576
-    angle_coeff @angle:cx-c-os harmonic 87.109 111.390   # SOURCE4_SOURCE5 64 2.0118
-    angle_coeff @angle:cy-c-cy harmonic 70.855 91.910   # SOURCE2_SOURCE5 12 0.9858
-    angle_coeff @angle:cy-c-n harmonic 93.471 91.560   # SOURCE4_SOURCE5 619 0.5374
-    angle_coeff @angle:cy-c-o harmonic 79.625 135.160   # SOURCE4_SOURCE5 665 1.3860
-    angle_coeff @angle:cy-c-oh harmonic 85.029 112.180   # SOURCE4_SOURCE5 17 0.7869
-    angle_coeff @angle:cy-c-os harmonic 92.339 94.790   # SOURCE4_SOURCE5 25 0.5353
-    angle_coeff @angle:c2-cd-c3 harmonic 65.262 126.110   # SOURCE3 2
-    angle_coeff @angle:c2-cd-ca harmonic 66.952 124.420   # CORR_SOURCE5 25 1.8245
-    angle_coeff @angle:c2-cd-cc harmonic 71.286 117.020   # SOURCE3 2
-    angle_coeff @angle:c2-cd-cd harmonic 68.308 122.190   # CORR_SOURCE5 46 2.3853
-    angle_coeff @angle:c2-cd-ha harmonic 49.231 122.720   # SOURCE3 2
-    angle_coeff @angle:c2-cd-n harmonic 86.150 124.910   # SOURCE3_SOURCE5 5 1.6803
-    angle_coeff @angle:c2-cd-os harmonic 87.991 121.420   # CORR_SOURCE5 24 0.9570
-    angle_coeff @angle:c3-cd-ca harmonic 63.318 126.520   # CORR_SOURCE5 370 1.8946
-    angle_coeff @angle:c3-cd-cc harmonic 66.802 119.450   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cd-cd harmonic 66.709 115.970   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cd-ce harmonic 67.395 117.840   # CORR 2
-    angle_coeff @angle:c3-cd-ha harmonic 45.517 121.520   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cd-n2 harmonic 83.336 125.690   # CORR_SOURCE5 12 1.9935
-    angle_coeff @angle:c3-cd-n harmonic 83.558 119.190   # CORR_SOURCE5 107 2.1078
-    angle_coeff @angle:c3-cd-na harmonic 82.356 122.730   # CORR_SOURCE5 961 1.6482
-    angle_coeff @angle:c3-cd-nc harmonic 83.886 122.410   # CORR_SOURCE5 653 1.6992
-    angle_coeff @angle:c3-cd-nd harmonic 83.215 120.950   # CORR_SOURCE5 456 0.8756
-    angle_coeff @angle:c3-cd-os harmonic 84.855 116.800   # CORR_SOURCE5 306 0.8990
-    angle_coeff @angle:c3-cd-ss harmonic 62.656 121.530   # CORR_SOURCE5 270 1.0948
-    angle_coeff @angle:ca-cd-cc harmonic 69.802 113.510   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cd-cd harmonic 69.336 111.040   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cd-ce harmonic 66.694 124.900   # SOURCE4_SOURCE5 41 1.7178
-    angle_coeff @angle:ca-cd-h4 harmonic 45.368 129.250   # SOURCE3_SOURCE5 54 1.5632
-    angle_coeff @angle:ca-cd-ha harmonic 46.300 124.040   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cd-n harmonic 85.642 117.670   # CORR 18
-    angle_coeff @angle:ca-cd-na harmonic 83.626 123.450   # SOURCE4 39 1.9138
-    angle_coeff @angle:ca-cd-nc harmonic 85.294 123.240   # CORR_SOURCE5 246 2.3557
-    angle_coeff @angle:ca-cd-nd harmonic 84.897 120.590   # CORR_SOURCE5 224 1.0853
-    angle_coeff @angle:ca-cd-oh harmonic 86.577 117.550   # CORR_SOURCE5 35 1.9318
-    angle_coeff @angle:ca-cd-os harmonic 87.229 114.750   # CORR_SOURCE5 247 2.0579
-    angle_coeff @angle:ca-cd-ss harmonic 63.408 120.800   # CORR_SOURCE5 80 2.1212
-    angle_coeff @angle:c-cd-c2 harmonic 67.513 121.170   # CORR_SOURCE5 28 1.6484
-    angle_coeff @angle:c-cd-c3 harmonic 65.378 117.760   # CORR_SOURCE5 566 1.9588
-    angle_coeff @angle:c-cd-c harmonic 65.240 121.070   # CORR_SOURCE5 128 0.8902
-    angle_coeff @angle:c-cd-ca harmonic 65.005 122.950   # SOURCE3 1
-    angle_coeff @angle:c-cd-cc harmonic 67.187 121.350   # CORR_SOURCE5 3554 2.2084
-    angle_coeff @angle:cc-cd-cc harmonic 70.027 120.080   # CORR_SOURCE5 119 1.6139
-    angle_coeff @angle:cc-cd-cd harmonic 70.348 114.190   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cd-cf harmonic 65.759 128.050   # CORR_SOURCE5 350 2.4628
-    angle_coeff @angle:cc-cd-ch harmonic 67.080 125.790   # SOURCE4_SOURCE5 84 1.6445
-    angle_coeff @angle:cc-cd-cl harmonic 71.687 123.410   # CORR_SOURCE5 115 2.1217
-    angle_coeff @angle:cc-cd-cy harmonic 65.987 122.050   # SOURCE4_SOURCE5 22 0.8483
-    angle_coeff @angle:c-cd-cd harmonic 65.674 122.690   # SOURCE3 2
-    angle_coeff @angle:c-cd-cf harmonic 65.406 121.570   # CORR_SOURCE5 29 1.1305
-    angle_coeff @angle:cc-cd-h4 harmonic 47.759 128.480   # SOURCE3_SOURCE5 3291 2.3189
-    angle_coeff @angle:cc-cd-ha harmonic 49.040 121.760   # SOURCE3_SOURCE5 4433 1.8701
-    angle_coeff @angle:c-cd-cl harmonic 72.591 116.380   # CORR_SOURCE5 50 1.2099
-    angle_coeff @angle:cc-cd-n harmonic 86.990 121.330   # SOURCE3_SOURCE5 821 1.9126
-    angle_coeff @angle:cc-cd-na harmonic 92.653 106.990   # SOURCE3_SOURCE5 3003 2.3845
-    angle_coeff @angle:cc-cd-nc harmonic 88.069 123.820   # SOURCE4_SOURCE5 28 0.3678
-    angle_coeff @angle:cc-cd-nd harmonic 91.057 111.650   # CORR_SOURCE5 1656 1.8430
-    angle_coeff @angle:cc-cd-nh harmonic 86.331 123.840   # CORR_SOURCE5 152 2.2360
-    angle_coeff @angle:cc-cd-oh harmonic 87.177 123.780   # CORR_SOURCE5 251 1.1988
-    angle_coeff @angle:cc-cd-os harmonic 87.957 120.300   # SOURCE3 64 5.4354
-    angle_coeff @angle:cc-cd-ss harmonic 66.887 111.550   # CORR_SOURCE5 1048 1.8648
-    angle_coeff @angle:cc-cd-sy harmonic 62.501 124.550   # CORR_SOURCE5 56 1.7107
-    angle_coeff @angle:cd-cd-cd harmonic 70.129 110.700   # SOURCE3 54 3.4091
-    angle_coeff @angle:cd-cd-ce harmonic 68.022 122.720   # CORR_SOURCE5 66 1.9701
-    angle_coeff @angle:cd-cd-cf harmonic 64.853 127.060   # CORR_SOURCE5 61 2.3233
-    angle_coeff @angle:cd-cd-ch harmonic 65.805 125.910   # CORR_SOURCE5 41 1.1646
-    angle_coeff @angle:cd-cd-cy harmonic 64.938 122.040   # SOURCE4_SOURCE5 13 0.6868
-    angle_coeff @angle:cd-cd-h4 harmonic 46.348 127.960   # SOURCE3_SOURCE5 391 2.1732
-    angle_coeff @angle:cd-cd-ha harmonic 47.634 121.070   # CORR_SOURCE5 2414 2.2010
-    angle_coeff @angle:cd-cd-n2 harmonic 87.356 122.210   # CORR_SOURCE5 37 1.6493
-    angle_coeff @angle:cd-cd-n harmonic 85.753 119.890   # SOURCE3 36 0.2095
-    angle_coeff @angle:cd-cd-na harmonic 86.536 117.770   # SOURCE3_SOURCE5 832 1.6037
-    angle_coeff @angle:cd-cd-nc harmonic 90.306 112.560   # SOURCE3 141 4.2871
-    angle_coeff @angle:cd-cd-nd harmonic 85.332 121.980   # CORR_SOURCE5 141 1.9633
-    angle_coeff @angle:cd-cd-nh harmonic 86.018 119.720   # CORR_SOURCE5 348 1.7785
-    angle_coeff @angle:cd-cd-oh harmonic 86.201 121.270   # CORR_SOURCE5 11 2.2744
-    angle_coeff @angle:cd-cd-os harmonic 87.213 117.340   # CORR_SOURCE5 217 1.9304
-    angle_coeff @angle:cd-cd-pc harmonic 84.517 115.360   # SOURCE3 84 3.2889
-    angle_coeff @angle:cd-cd-ss harmonic 63.877 120.210   # CORR_SOURCE5 52 2.1160
-    angle_coeff @angle:ce-cd-nd harmonic 86.641 123.980   # SOURCE4_SOURCE5 10 2.4097
-    angle_coeff @angle:cf-cd-na harmonic 83.371 124.350   # CORR_SOURCE5 87 1.3591
-    angle_coeff @angle:cf-cd-nc harmonic 85.887 121.700   # CORR_SOURCE5 58 1.4179
-    angle_coeff @angle:cf-cd-nd harmonic 84.769 121.100   # CORR_SOURCE5 43 1.2959
-    angle_coeff @angle:cf-cd-os harmonic 85.796 118.760   # CORR_SOURCE5 92 1.3159
-    angle_coeff @angle:cf-cd-ss harmonic 63.222 121.580   # CORR_SOURCE5 54 1.3126
-    angle_coeff @angle:c-cd-h4 harmonic 47.105 118.190   # SOURCE4_SOURCE5 16 0.2226
-    angle_coeff @angle:c-cd-ha harmonic 47.405 116.640   # SOURCE3_SOURCE5 896 1.3075
-    angle_coeff @angle:cl-cd-nc harmonic 90.963 122.070   # CORR_SOURCE5 19 1.6973
-    angle_coeff @angle:c-cd-n2 harmonic 85.228 123.930   # CORR_SOURCE5 6 0.0993
-    angle_coeff @angle:c-cd-n harmonic 85.713 116.370   # CORR_SOURCE5 41 2.4875
-    angle_coeff @angle:c-cd-nc harmonic 85.323 121.880   # CORR_SOURCE5 54 2.0672
-    angle_coeff @angle:c-cd-nd harmonic 83.549 123.320   # CORR_SOURCE5 27 2.2025
-    angle_coeff @angle:c-cd-oh harmonic 87.608 113.660   # CORR_SOURCE5 190 1.6462
-    angle_coeff @angle:c-cd-os harmonic 85.149 119.260   # CORR_SOURCE5 104 2.4145
-    angle_coeff @angle:h4-cd-n harmonic 62.742 115.690   # SOURCE3_SOURCE5 425 0.9142
-    angle_coeff @angle:h4-cd-na harmonic 61.487 120.530   # SOURCE3_SOURCE5 1801 1.3882
-    angle_coeff @angle:h4-cd-nc harmonic 64.296 118.470   # SOURCE3_SOURCE5 435 1.3360
-    angle_coeff @angle:h4-cd-nd harmonic 61.716 121.140   # SOURCE3_SOURCE5 574 0.5658
-    angle_coeff @angle:h4-cd-os harmonic 63.640 114.900   # SOURCE3_SOURCE5 456 0.8638
-    angle_coeff @angle:h4-cd-ss harmonic 42.456 119.970   # SOURCE3_SOURCE5 496 0.7119
-    angle_coeff @angle:h5-cd-n harmonic 62.738 115.700   # CORR_SOURCE5 41 0.7665
-    angle_coeff @angle:h5-cd-na harmonic 61.227 121.550   # SOURCE3_SOURCE5 1138 0.7136
-    angle_coeff @angle:h5-cd-nc harmonic 62.462 125.520   # SOURCE3_SOURCE5 1309 0.7276
-    angle_coeff @angle:h5-cd-nd harmonic 61.266 122.920   # SOURCE3_SOURCE5 136 0.3532
-    angle_coeff @angle:h5-cd-os harmonic 63.111 116.830   # SOURCE3_SOURCE5 42 1.3051
-    angle_coeff @angle:h5-cd-ss harmonic 42.271 121.020   # SOURCE3_SOURCE5 46 0.6462
-    angle_coeff @angle:ha-cd-na harmonic 61.218 121.500   # SOURCE2 1
-    angle_coeff @angle:ha-cd-nc harmonic 64.154 118.880   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cd-nd harmonic 62.898 116.540   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cd-os harmonic 64.764 110.860   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cd-pc harmonic 54.856 121.760   # SOURCE3 84 2.2216
-    angle_coeff @angle:ha-cd-ss harmonic 42.168 121.640   # SOURCE2 5
-    angle_coeff @angle:na-cd-nc harmonic 115.504 112.220   # SOURCE3_SOURCE5 2726 1.5103
-    angle_coeff @angle:na-cd-nd harmonic 108.812 121.950   # CORR_SOURCE5 321 1.6221
-    angle_coeff @angle:na-cd-nh harmonic 110.794 117.280   # SOURCE4_SOURCE5 100 1.6359
-    angle_coeff @angle:na-cd-ss harmonic 83.703 111.460   # SOURCE4 20 0.8600
-    angle_coeff @angle:nc-cd-nd harmonic 114.185 115.830   # CORR_SOURCE5 309 1.2424
-    angle_coeff @angle:nc-cd-nh harmonic 111.697 120.650   # SOURCE3_SOURCE5 554 1.6769
-    angle_coeff @angle:nc-cd-oh harmonic 112.660 121.120   # CORR_SOURCE5 31 1.3923
-    angle_coeff @angle:nc-cd-os harmonic 114.076 116.740   # CORR_SOURCE5 156 2.0183
-    angle_coeff @angle:nc-cd-ss harmonic 83.264 114.510   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cd-nd harmonic 107.603 125.700   # SOURCE4_SOURCE5 31 0.5900
-    angle_coeff @angle:nd-cd-nh harmonic 111.255 117.230   # CORR_SOURCE5 51 1.7463
-    angle_coeff @angle:nd-cd-ss harmonic 79.922 122.640   # SOURCE3_SOURCE5 10 1.3100
-    angle_coeff @angle:nh-cd-nh harmonic 111.696 115.960   # SOURCE3 1
-    angle_coeff @angle:nh-cd-os harmonic 111.815 116.680   # CORR_SOURCE5 36 0.7439
-    angle_coeff @angle:nh-cd-ss harmonic 80.147 121.810   # CORR_SOURCE5 128 1.0728
-    angle_coeff @angle:n-cd-na harmonic 108.295 122.120   # CORR_SOURCE5 15 1.1276
-    angle_coeff @angle:n-cd-nc harmonic 110.304 123.000   # CORR_SOURCE5 354 1.4352
-    angle_coeff @angle:n-cd-nd harmonic 106.932 126.230   # CORR_SOURCE5 118 0.4381
-    angle_coeff @angle:n-cd-nh harmonic 110.935 116.940   # CORR_SOURCE5 126 0.5956
-    angle_coeff @angle:n-cd-ss harmonic 79.713 122.880   # CORR_SOURCE5 82 1.5666
-    angle_coeff @angle:oh-cd-os harmonic 115.442 111.610   # SOURCE4_SOURCE5 12 1.1909
-    angle_coeff @angle:os-cd-ss harmonic 81.124 119.280   # SOURCE3_SOURCE5 10 1.6753
-    angle_coeff @angle:ss-cd-ss harmonic 63.639 121.370   # CORR 22
-    angle_coeff @angle:ss-cd-sy harmonic 63.048 121.700   # CORR_SOURCE5 43 0.4842
-    angle_coeff @angle:c2-ce-c3 harmonic 66.042 122.530   # SOURCE3_SOURCE5 882 1.9288
-    angle_coeff @angle:c2-ce-ca harmonic 67.362 121.780   # SOURCE3_SOURCE5 11 1.7099
-    angle_coeff @angle:c2-ce-cc harmonic 67.560 123.320   # CORR_SOURCE5 132 1.9068
-    angle_coeff @angle:c2-ce-ce harmonic 67.482 123.260   # SOURCE3_SOURCE5 791 1.8772
-    angle_coeff @angle:c2-ce-cg harmonic 68.647 122.090   # CORR_SOURCE5 54 1.3612
-    angle_coeff @angle:c2-ce-cl harmonic 72.080 119.760   # SOURCE4_SOURCE5 62 1.3986
-    angle_coeff @angle:c2-ce-h4 harmonic 49.154 124.550   # SOURCE4_SOURCE5 43 1.6498
-    angle_coeff @angle:c2-ce-ha harmonic 50.126 119.940   # SOURCE3_SOURCE5 1439 1.4338
-    angle_coeff @angle:c2-ce-n1 harmonic 91.289 118.230   # SOURCE4_SOURCE5 18 0.9047
-    angle_coeff @angle:c2-ce-n2 harmonic 88.228 128.700   # SOURCE3 1
-    angle_coeff @angle:c2-ce-na harmonic 87.216 119.190   # SOURCE4_SOURCE5 10 0.8452
-    angle_coeff @angle:c2-ce-ne harmonic 88.464 118.320   # SOURCE3 7 1.0468
-    angle_coeff @angle:c2-ce-oh harmonic 87.984 123.700   # SOURCE4_SOURCE5 27 1.7525
-    angle_coeff @angle:c2-ce-p2 harmonic 81.422 118.240   # SOURCE3 1
-    angle_coeff @angle:c2-ce-pe harmonic 81.089 118.760   # SOURCE3 8 2.3984
-    angle_coeff @angle:c2-ce-px harmonic 80.647 119.720   # SOURCE3 6 0.5213
-    angle_coeff @angle:c2-ce-py harmonic 80.419 122.180   # SOURCE3_SOURCE5 12 1.9482
-    angle_coeff @angle:c2-ce-sx harmonic 63.052 119.210   # SOURCE3_SOURCE5 14 0.9863
-    angle_coeff @angle:c2-ce-sy harmonic 63.705 120.200   # SOURCE3_SOURCE5 17 1.3599
-    angle_coeff @angle:c3-ce-ca harmonic 64.464 119.240   # CORR_SOURCE5 312 1.7689
-    angle_coeff @angle:c3-ce-cc harmonic 65.246 118.030   # CORR_SOURCE5 77 1.5840
-    angle_coeff @angle:c3-ce-ce harmonic 65.430 117.120   # CORR_SOURCE5 524 1.4790
-    angle_coeff @angle:c3-ce-cf harmonic 65.999 122.380   # CORR_SOURCE5 490 2.0752
-    angle_coeff @angle:c3-ce-cg harmonic 66.008 117.220   # SOURCE4_SOURCE5 34 1.7153
-    angle_coeff @angle:c3-ce-n2 harmonic 83.839 122.730   # CORR_SOURCE5 149 1.8752
-    angle_coeff @angle:c3-ce-nf harmonic 84.370 120.680   # SOURCE4_SOURCE5 13 2.1196
-    angle_coeff @angle:c3-ce-nh harmonic 82.726 119.560   # SOURCE4_SOURCE5 10 1.0079
-    angle_coeff @angle:ca-ce-ca harmonic 65.741 117.830   # CORR_SOURCE5 210 0.9675
-    angle_coeff @angle:ca-ce-cc harmonic 66.149 118.130   # CORR_SOURCE5 30 0.7112
-    angle_coeff @angle:ca-ce-ce harmonic 65.684 119.540   # SOURCE4_SOURCE5 32 1.9209
-    angle_coeff @angle:ca-ce-cf harmonic 65.738 127.520   # CORR_SOURCE5 599 1.6916
-    angle_coeff @angle:ca-ce-cl harmonic 72.181 114.590   # SOURCE4_SOURCE5 14 1.1195
-    angle_coeff @angle:ca-ce-h4 harmonic 47.047 116.990   # SOURCE4_SOURCE5 255 1.0051
-    angle_coeff @angle:ca-ce-ha harmonic 47.444 115.130   # CORR_SOURCE5 720 0.9389
-    angle_coeff @angle:ca-ce-n2 harmonic 86.084 120.720   # SOURCE3 1
-    angle_coeff @angle:ca-ce-nf harmonic 85.534 121.710   # CORR_SOURCE5 49 2.1313
-    angle_coeff @angle:ca-ce-nh harmonic 85.466 115.580   # SOURCE4_SOURCE5 240 1.0372
-    angle_coeff @angle:ca-ce-oh harmonic 86.291 116.100   # CORR_SOURCE5 15 0.6417
-    angle_coeff @angle:ca-ce-os harmonic 85.838 115.910   # SOURCE4_SOURCE5 25 1.4247
-    angle_coeff @angle:ca-ce-ss harmonic 63.378 117.520   # SOURCE4_SOURCE5 14 1.2435
-    angle_coeff @angle:c-ce-c2 harmonic 67.566 120.420   # SOURCE3 13 1.8877
-    angle_coeff @angle:c-ce-c3 harmonic 64.889 117.220   # CORR_SOURCE5 558 2.2754
-    angle_coeff @angle:c-ce-c harmonic 64.277 122.230   # CORR_SOURCE5 52 2.1518
-    angle_coeff @angle:c-ce-ca harmonic 65.478 118.280   # SOURCE4_SOURCE5 25 1.6999
-    angle_coeff @angle:cc-ce-cd harmonic 65.259 130.610   # SOURCE4_SOURCE5 24 1.1422
-    angle_coeff @angle:cc-ce-cf harmonic 66.704 126.140   # CORR_SOURCE5 122 1.8142
-    angle_coeff @angle:c-ce-cd harmonic 67.092 120.770   # CORR_SOURCE5 15 1.8896
-    angle_coeff @angle:c-ce-ce harmonic 65.150 120.980   # SOURCE4_SOURCE5 53 2.2319
-    angle_coeff @angle:c-ce-cf harmonic 65.856 126.410   # SOURCE3 2 5.7847
-    angle_coeff @angle:c-ce-cg harmonic 66.500 118.420   # SOURCE4_SOURCE5 49 1.0600
-    angle_coeff @angle:cc-ce-h4 harmonic 47.935 115.680   # SOURCE4_SOURCE5 77 0.8454
-    angle_coeff @angle:cc-ce-ha harmonic 48.006 115.440   # CORR_SOURCE5 179 0.9381
-    angle_coeff @angle:c-ce-cl harmonic 71.821 115.470   # SOURCE4_SOURCE5 25 1.2041
-    angle_coeff @angle:cc-ce-n2 harmonic 86.868 120.960   # CORR_SOURCE5 102 2.2421
-    angle_coeff @angle:cc-ce-nh harmonic 85.299 118.050   # SOURCE4_SOURCE5 21 1.8052
-    angle_coeff @angle:c-ce-cy harmonic 74.704 88.440   # SOURCE4_SOURCE5 53 0.9126
-    angle_coeff @angle:cd-ce-ce harmonic 66.791 124.350   # CORR_SOURCE5 18 1.4583
-    angle_coeff @angle:cd-ce-ha harmonic 50.638 114.950   # CORR_SOURCE5 95 1.4175
-    angle_coeff @angle:ce-ce-ce harmonic 65.416 122.110   # SOURCE3_SOURCE5 9 2.4680
-    angle_coeff @angle:ce-ce-cf harmonic 67.119 124.240   # CORR_SOURCE5 866 1.6941
-    angle_coeff @angle:ce-ce-cl harmonic 71.617 117.220   # SOURCE4_SOURCE5 35 0.8344
-    angle_coeff @angle:ce-ce-h4 harmonic 47.341 118.130   # CORR_SOURCE5 44 1.1161
-    angle_coeff @angle:ce-ce-ha harmonic 47.662 116.650   # SOURCE3_SOURCE5 1159 0.9686
-    angle_coeff @angle:ce-ce-n1 harmonic 84.049 127.150   # CORR 4
-    angle_coeff @angle:ce-ce-n2 harmonic 87.472 118.930   # CORR_SOURCE5 13 1.3210
-    angle_coeff @angle:ce-ce-oh harmonic 86.685 116.850   # SOURCE4_SOURCE5 30 1.7182
-    angle_coeff @angle:cf-ce-cg harmonic 68.252 123.130   # CORR_SOURCE5 115 2.1292
-    angle_coeff @angle:cf-ce-cy harmonic 62.247 137.580   # SOURCE4_SOURCE5 31 0.9919
-    angle_coeff @angle:cf-ce-h4 harmonic 49.339 122.950   # SOURCE4_SOURCE5 23 1.1580
-    angle_coeff @angle:cf-ce-ha harmonic 50.352 118.220   # CORR_SOURCE5 1522 1.3445
-    angle_coeff @angle:cf-ce-n1 harmonic 90.464 119.940   # SOURCE4_SOURCE5 13 1.8896
-    angle_coeff @angle:cf-ce-n harmonic 91.197 108.390   # CORR_SOURCE5 86 1.0066
-    angle_coeff @angle:cf-ce-nh harmonic 87.337 121.380   # SOURCE4_SOURCE5 39 1.7667
-    angle_coeff @angle:cf-ce-oh harmonic 88.551 121.690   # CORR_SOURCE5 37 1.2824
-    angle_coeff @angle:cg-ce-cg harmonic 68.393 116.520   # CORR_SOURCE5 35 1.1031
-    angle_coeff @angle:cg-ce-ha harmonic 48.557 116.460   # CORR_SOURCE5 58 0.6523
-    angle_coeff @angle:cg-ce-n1 harmonic 87.835 119.500   # CORR 2
-    angle_coeff @angle:cg-ce-n2 harmonic 87.851 121.140   # SOURCE4_SOURCE5 14 0.8974
-    angle_coeff @angle:c-ce-ha harmonic 47.000 116.460   # SOURCE3_SOURCE5 1028 1.3091
-    angle_coeff @angle:c-ce-n harmonic 83.338 118.450   # CORR_SOURCE5 213 1.4857
-    angle_coeff @angle:c-ce-nh harmonic 85.341 115.360   # CORR_SOURCE5 28 2.1980
-    angle_coeff @angle:c-ce-oh harmonic 86.196 115.760   # SOURCE4_SOURCE5 20 2.0254
-    angle_coeff @angle:c-ce-os harmonic 86.086 114.670   # SOURCE4_SOURCE5 47 2.1291
-    angle_coeff @angle:h4-ce-n1 harmonic 64.863 116.640   # SOURCE4_SOURCE5 19 0.4343
-    angle_coeff @angle:h4-ce-n2 harmonic 64.393 121.480   # CORR_SOURCE5 257 1.1842
-    angle_coeff @angle:h4-ce-ne harmonic 62.153 115.650   # SOURCE4_SOURCE5 19 1.8165
-    angle_coeff @angle:ha-ce-n1 harmonic 65.106 115.960   # CORR 4
-    angle_coeff @angle:ha-ce-n2 harmonic 64.979 119.510   # SOURCE3 2 0.4623
-    angle_coeff @angle:ha-ce-ne harmonic 61.414 118.590   # SOURCE3 5 1.1113
-    angle_coeff @angle:ha-ce-nh harmonic 62.516 114.990   # CORR 2
-    angle_coeff @angle:ha-ce-p2 harmonic 52.606 120.110   # SOURCE3 1
-    angle_coeff @angle:ha-ce-pe harmonic 52.651 119.330   # SOURCE3 6 0.8966
-    angle_coeff @angle:ha-ce-px harmonic 52.873 117.900   # SOURCE3 6 0.1809
-    angle_coeff @angle:ha-ce-py harmonic 53.346 117.990   # SOURCE3_SOURCE5 11 0.7169
-    angle_coeff @angle:ha-ce-sx harmonic 41.698 115.450   # SOURCE3 3 0.6640
-    angle_coeff @angle:ha-ce-sy harmonic 42.578 114.860   # SOURCE3 3 0.4717
-    angle_coeff @angle:n2-ce-nh harmonic 110.010 125.090   # CORR_SOURCE5 163 1.6803
-    angle_coeff @angle:n2-ce-os harmonic 114.215 117.950   # SOURCE4_SOURCE5 19 0.3524
-    angle_coeff @angle:n2-ce-ss harmonic 81.512 117.230   # SOURCE4 6 2.0518
-    angle_coeff @angle:ne-ce-ne harmonic 106.467 123.870   # SOURCE3 1
-    angle_coeff @angle:ne-ce-nh harmonic 111.319 113.640   # SOURCE4_SOURCE5 41 1.4024
-    angle_coeff @angle:nf-ce-nh harmonic 112.342 119.270   # SOURCE4_SOURCE5 23 1.5487
-    angle_coeff @angle:pe-ce-pe harmonic 97.908 129.790   # SOURCE3 1
-    angle_coeff @angle:py-ce-py harmonic 108.039 108.060   # SOURCE3 1
-    angle_coeff @angle:sx-ce-sx harmonic 61.727 120.320   # SOURCE3 1
-    angle_coeff @angle:sy-ce-sy harmonic 62.867 119.970   # SOURCE3 1
-    angle_coeff @angle:c2-cf-c3 harmonic 66.048 122.530   # SOURCE3_SOURCE5 875 1.9359
-    angle_coeff @angle:c2-cf-ca harmonic 67.362 121.780   # SOURCE3_SOURCE5 5 1.1712
-    angle_coeff @angle:c2-cf-cd harmonic 67.560 123.320   # CORR_SOURCE5 132 1.9068
-    angle_coeff @angle:c2-cf-cf harmonic 67.482 123.260   # SOURCE3_SOURCE5 779 1.8961
-    angle_coeff @angle:c2-cf-ch harmonic 68.647 122.090   # CORR_SOURCE5 54 1.3612
-    angle_coeff @angle:c2-cf-ha harmonic 50.126 119.940   # SOURCE3_SOURCE5 1393 1.4017
-    angle_coeff @angle:c2-cf-n2 harmonic 88.228 128.700   # SOURCE3 1
-    angle_coeff @angle:c2-cf-nf harmonic 88.464 118.320   # SOURCE3 7
-    angle_coeff @angle:c2-cf-p2 harmonic 81.422 118.240   # SOURCE3 1
-    angle_coeff @angle:c2-cf-pf harmonic 81.089 118.760   # SOURCE3 8
-    angle_coeff @angle:c2-cf-px harmonic 80.647 119.720   # SOURCE3 6
-    angle_coeff @angle:c2-cf-py harmonic 80.419 122.180   # SOURCE3_SOURCE5 7 1.0992
-    angle_coeff @angle:c2-cf-sx harmonic 63.052 119.210   # SOURCE3_SOURCE5 9 1.0588
-    angle_coeff @angle:c2-cf-sy harmonic 63.705 120.200   # SOURCE3_SOURCE5 12 1.7015
-    angle_coeff @angle:c3-cf-ca harmonic 64.468 119.240   # CORR_SOURCE5 312 1.7689
-    angle_coeff @angle:c3-cf-cd harmonic 65.251 118.030   # CORR_SOURCE5 77 1.5840
-    angle_coeff @angle:c3-cf-ce harmonic 66.005 122.380   # CORR_SOURCE5 490 2.0752
-    angle_coeff @angle:c3-cf-cf harmonic 65.435 117.120   # CORR_SOURCE5 524 1.4790
-    angle_coeff @angle:c3-cf-n2 harmonic 83.846 122.730   # CORR_SOURCE5 149 1.8752
-    angle_coeff @angle:ca-cf-ca harmonic 65.741 117.830   # CORR_SOURCE5 210 0.9675
-    angle_coeff @angle:ca-cf-cc harmonic 64.611 130.880   # SOURCE4_SOURCE5 41 1.2386
-    angle_coeff @angle:ca-cf-cd harmonic 66.149 118.130   # CORR_SOURCE5 30 0.7112
-    angle_coeff @angle:ca-cf-ce harmonic 65.738 127.520   # CORR_SOURCE5 599 1.6916
-    angle_coeff @angle:ca-cf-ha harmonic 47.444 115.130   # CORR_SOURCE5 720 0.9389
-    angle_coeff @angle:ca-cf-n2 harmonic 86.084 120.720   # SOURCE3 1
-    angle_coeff @angle:ca-cf-ne harmonic 85.534 121.710   # CORR_SOURCE5 49 2.1313
-    angle_coeff @angle:ca-cf-oh harmonic 86.291 116.100   # CORR_SOURCE5 15 0.6417
-    angle_coeff @angle:c-cf-c2 harmonic 67.566 120.420   # SOURCE3 13
-    angle_coeff @angle:c-cf-c3 harmonic 64.893 117.220   # CORR_SOURCE5 558 2.2754
-    angle_coeff @angle:c-cf-c harmonic 64.277 122.230   # CORR_SOURCE5 52 2.1518
-    angle_coeff @angle:c-cf-cc harmonic 67.092 120.770   # CORR_SOURCE5 15 1.8896
-    angle_coeff @angle:cc-cf-cf harmonic 66.791 124.350   # CORR_SOURCE5 18 1.4583
-    angle_coeff @angle:c-cf-cd harmonic 66.092 117.820   # SOURCE4_SOURCE5 29 1.0204
-    angle_coeff @angle:c-cf-ce harmonic 65.856 126.410   # SOURCE3 2
-    angle_coeff @angle:cc-cf-ha harmonic 50.638 114.950   # CORR_SOURCE5 95 1.4175
-    angle_coeff @angle:cd-cf-ce harmonic 66.704 126.140   # CORR_SOURCE5 122 1.8142
-    angle_coeff @angle:cd-cf-ha harmonic 48.006 115.440   # CORR_SOURCE5 179 0.9381
-    angle_coeff @angle:cd-cf-n2 harmonic 86.868 120.960   # CORR_SOURCE5 102 2.2421
-    angle_coeff @angle:ce-cf-cf harmonic 67.119 124.240   # CORR_SOURCE5 866 1.6941
-    angle_coeff @angle:ce-cf-ch harmonic 68.252 123.130   # CORR_SOURCE5 115 2.1292
-    angle_coeff @angle:ce-cf-ha harmonic 50.352 118.220   # CORR_SOURCE5 1522 1.3445
-    angle_coeff @angle:ce-cf-n harmonic 91.197 108.390   # CORR_SOURCE5 86 1.0066
-    angle_coeff @angle:ce-cf-oh harmonic 88.551 121.690   # CORR_SOURCE5 37 1.2824
-    angle_coeff @angle:cf-cf-cf harmonic 65.416 122.110   # SOURCE3_SOURCE5 9 2.4680
-    angle_coeff @angle:cf-cf-h4 harmonic 47.341 118.130   # CORR_SOURCE5 44 1.1161
-    angle_coeff @angle:cf-cf-ha harmonic 47.662 116.650   # SOURCE3_SOURCE5 1159 0.9686
-    angle_coeff @angle:cf-cf-n1 harmonic 84.049 127.150   # CORR 4
-    angle_coeff @angle:cf-cf-n2 harmonic 87.472 118.930   # CORR_SOURCE5 13 1.3210
-    angle_coeff @angle:c-cf-ha harmonic 47.000 116.460   # SOURCE3_SOURCE5 1028 1.3091
-    angle_coeff @angle:ch-cf-ch harmonic 68.393 116.520   # CORR_SOURCE5 35 1.1031
-    angle_coeff @angle:ch-cf-ha harmonic 48.557 116.460   # CORR_SOURCE5 58 0.6523
-    angle_coeff @angle:ch-cf-n1 harmonic 87.835 119.500   # CORR 2
-    angle_coeff @angle:c-cf-n2 harmonic 88.177 114.410   # SOURCE4_SOURCE5 13 1.4243
-    angle_coeff @angle:c-cf-n harmonic 83.338 118.450   # CORR_SOURCE5 213 1.4857
-    angle_coeff @angle:c-cf-nh harmonic 85.341 115.360   # CORR_SOURCE5 28 2.1980
-    angle_coeff @angle:f-c-f harmonic 123.826 107.350   # SOURCE2 2 0.2500
-    angle_coeff @angle:h4-cf-n2 harmonic 64.393 121.480   # CORR_SOURCE5 257 1.1842
-    angle_coeff @angle:h4-cf-ne harmonic 64.320 120.560   # SOURCE4_SOURCE5 39 0.8435
-    angle_coeff @angle:ha-cf-n1 harmonic 65.106 115.960   # CORR 4
-    angle_coeff @angle:ha-cf-n2 harmonic 64.979 119.510   # SOURCE3 2
-    angle_coeff @angle:ha-cf-nf harmonic 61.414 118.590   # SOURCE3 5
-    angle_coeff @angle:ha-cf-nh harmonic 62.516 114.990   # CORR 2
-    angle_coeff @angle:ha-cf-p2 harmonic 52.606 120.110   # SOURCE3 1
-    angle_coeff @angle:ha-cf-pf harmonic 52.651 119.330   # SOURCE3 6
-    angle_coeff @angle:ha-cf-px harmonic 52.873 117.900   # SOURCE3 6
-    angle_coeff @angle:ha-cf-py harmonic 53.346 117.990   # SOURCE3_SOURCE5 8 0.8708
-    angle_coeff @angle:ha-cf-sx harmonic 41.698 115.450   # SOURCE3 3
-    angle_coeff @angle:ha-cf-sy harmonic 42.578 114.860   # SOURCE3 3
-    angle_coeff @angle:n2-cf-nh harmonic 110.010 125.090   # CORR_SOURCE5 163 1.6803
-    angle_coeff @angle:nf-cf-nf harmonic 106.467 123.870   # SOURCE3 1
-    angle_coeff @angle:f-c-o harmonic 118.196 123.440   # SOURCE3 1
-    angle_coeff @angle:pf-cf-pf harmonic 97.908 129.790   # SOURCE3 1
-    angle_coeff @angle:py-cf-py harmonic 108.039 108.060   # SOURCE3 1
-    angle_coeff @angle:f-c-s harmonic 84.396 124.000   # SOURCE2 1
-    angle_coeff @angle:sx-cf-sx harmonic 61.727 120.320   # SOURCE3 1
-    angle_coeff @angle:sy-cf-sy harmonic 62.867 119.970   # SOURCE3 1
-    angle_coeff @angle:c1-cg-ca harmonic 58.572 179.570   # CORR_SOURCE5 38 0.4711
-    angle_coeff @angle:c1-cg-cc harmonic 58.934 178.610   # SOURCE4_SOURCE5 13 0.3677
-    angle_coeff @angle:c1-cg-ce harmonic 58.989 178.050   # CORR_SOURCE5 15 0.1905
-    angle_coeff @angle:c1-cg-cg harmonic 60.378 179.670   # CORR_SOURCE5 90 0.1487
-    angle_coeff @angle:c1-cg-ne harmonic 79.305 170.020   # SOURCE3 4 1.1724
-    angle_coeff @angle:c1-cg-pe harmonic 75.149 173.290   # SOURCE3 11 4.9305
-    angle_coeff @angle:ca-cg-ch harmonic 58.741 179.430   # CORR_SOURCE5 40 0.6103
-    angle_coeff @angle:ca-cg-n1 harmonic 74.346 179.490   # CORR_SOURCE5 186 0.6659
-    angle_coeff @angle:c-cg-c1 harmonic 58.113 179.140   # SOURCE3 2
-    angle_coeff @angle:cc-cg-n1 harmonic 74.809 178.620   # CORR_SOURCE5 43 0.6454
-    angle_coeff @angle:ce-cg-ch harmonic 59.157 177.940   # CORR 17
-    angle_coeff @angle:ce-cg-n1 harmonic 74.894 177.970   # CORR_SOURCE5 184 1.2220
-    angle_coeff @angle:n1-cg-ne harmonic 99.946 174.030   # CORR_SOURCE5 30 0.6173
-    angle_coeff @angle:h4-c-o harmonic 66.570 120.700   # SOURCE4_SOURCE5 491 0.4811
-    angle_coeff @angle:h5-c-n harmonic 63.496 112.160   # SOURCE4_SOURCE5 98 0.3632
-    angle_coeff @angle:h5-c-o harmonic 65.930 123.650   # SOURCE4_SOURCE5 150 0.7654
-    angle_coeff @angle:ha-c-ha harmonic 37.443 115.610   # SOURCE3 4 0.0458
-    angle_coeff @angle:ha-c-i harmonic 38.168 110.580   # SOURCE3 1
-    angle_coeff @angle:ha-c-n harmonic 63.490 112.370   # SOURCE3 4 0.6424
-    angle_coeff @angle:ha-c-o harmonic 66.484 121.940   # SOURCE3 51 2.3235
-    angle_coeff @angle:ha-c-oh harmonic 64.638 111.820   # SOURCE3 4 1.9375
-    angle_coeff @angle:ha-c-os harmonic 64.813 110.340   # SOURCE3 8 1.9344
-    angle_coeff @angle:ha-c-s harmonic 44.760 119.560   # SOURCE3 3 0.7586
-    angle_coeff @angle:c1-ch-ca harmonic 58.522 179.570   # CORR_SOURCE5 38 0.4711
-    angle_coeff @angle:c1-ch-cf harmonic 58.938 178.050   # CORR_SOURCE5 15 0.1905
-    angle_coeff @angle:c1-ch-ch harmonic 60.316 179.670   # CORR_SOURCE5 90 0.1487
-    angle_coeff @angle:c1-ch-nf harmonic 79.216 170.020   # SOURCE3 4
-    angle_coeff @angle:c1-ch-pf harmonic 75.117 173.290   # SOURCE3 11
-    angle_coeff @angle:ca-ch-cg harmonic 58.741 179.430   # CORR_SOURCE5 40 0.6103
-    angle_coeff @angle:ca-ch-n1 harmonic 74.346 179.490   # CORR_SOURCE5 186 0.6659
-    angle_coeff @angle:c-ch-c1 harmonic 58.066 179.140   # SOURCE3 2
-    angle_coeff @angle:cd-ch-n1 harmonic 74.807 178.630   # CORR_SOURCE5 49 0.3708
-    angle_coeff @angle:cf-ch-cg harmonic 59.157 177.940   # CORR 17
-    angle_coeff @angle:cf-ch-n1 harmonic 74.894 177.970   # CORR_SOURCE5 184 1.2220
-    angle_coeff @angle:cg-ch-ch harmonic 60.571 179.580   # SOURCE4_SOURCE5 55 0.2973
-    angle_coeff @angle:n1-ch-nf harmonic 99.946 174.030   # CORR_SOURCE5 30 0.6173
-    angle_coeff @angle:i-c-i harmonic 65.372 116.450   # SOURCE3 1
-    angle_coeff @angle:i-c-o harmonic 71.718 122.020   # SOURCE3 4 1.2961
-    angle_coeff @angle:f-cl-f harmonic 0.000 87.500   # SOURCE2 1
-    angle_coeff @angle:n2-c-n2 harmonic 110.771 110.310   # SOURCE3 1
-    angle_coeff @angle:n2-c-o harmonic 111.836 122.500   # SOURCE3 1
-    angle_coeff @angle:n4-c-n4 harmonic 99.803 114.640   # SOURCE3 1
-    angle_coeff @angle:n4-c-o harmonic 106.610 118.830   # SOURCE3 4 3.8516
-    angle_coeff @angle:nc-c-o harmonic 113.330 123.180   # CORR_SOURCE5 172 1.0508
-    angle_coeff @angle:nd-c-o harmonic 113.330 123.180   # CORR_SOURCE5 172 1.0508
-    angle_coeff @angle:ne-c-ne harmonic 113.088 110.310   # CORR 2
-    angle_coeff @angle:ne-c-o harmonic 111.914 125.810   # CORR_SOURCE5 65 1.1135
-    angle_coeff @angle:nf-c-nf harmonic 113.088 110.310   # CORR 2
-    angle_coeff @angle:nf-c-o harmonic 111.914 125.810   # CORR_SOURCE5 65 1.1135
-    angle_coeff @angle:n-c-n harmonic 112.428 113.560   # SOURCE4_SOURCE5 1747 1.4619
-    angle_coeff @angle:n-c-nc harmonic 110.397 117.110   # CORR_SOURCE5 131 0.7717
-    angle_coeff @angle:n-c-nd harmonic 110.397 117.110   # CORR_SOURCE5 131 0.7717
-    angle_coeff @angle:n-c-ne harmonic 113.600 110.260   # SOURCE4_SOURCE5 25 1.7043
-    angle_coeff @angle:n-c-o harmonic 113.811 123.050   # SOURCE3_SOURCE5 8454 1.5552
-    angle_coeff @angle:n-c-oh harmonic 113.913 112.820   # SOURCE4_SOURCE5 14 1.4518
-    angle_coeff @angle:no-c-no harmonic 102.620 109.280   # SOURCE3 1
-    angle_coeff @angle:no-c-o harmonic 104.115 125.360   # SOURCE3 1
-    angle_coeff @angle:n-c-os harmonic 115.486 109.220   # SOURCE4_SOURCE5 821 0.9352
-    angle_coeff @angle:n-c-s harmonic 82.398 124.050   # SOURCE3_SOURCE5 514 1.4099
-    angle_coeff @angle:n-c-sh harmonic 81.620 112.970   # SOURCE4_SOURCE5 26 1.1725
-    angle_coeff @angle:n-c-ss harmonic 82.496 110.290   # SOURCE4_SOURCE5 160 1.6051
-    angle_coeff @angle:oh-c-oh harmonic 116.271 110.560   # SOURCE3 2 0.5498
-    angle_coeff @angle:oh-c-s harmonic 83.019 123.440   # SOURCE3 1
-    angle_coeff @angle:o-c-o harmonic 118.817 130.250   # SOURCE4_SOURCE5 1037 1.2396
-    angle_coeff @angle:o-c-oh harmonic 115.745 122.100   # SOURCE3_SOURCE5 2859 0.8497
-    angle_coeff @angle:o-c-os harmonic 114.822 123.250   # SOURCE4_SOURCE5 5492 1.1411
-    angle_coeff @angle:o-c-p2 harmonic 96.161 123.100   # SOURCE3 1
-    angle_coeff @angle:o-c-p3 harmonic 97.971 120.790   # SOURCE3 1
-    angle_coeff @angle:o-c-p5 harmonic 97.881 121.170   # SOURCE4_SOURCE5 18 1.1433
-    angle_coeff @angle:o-c-pe harmonic 95.623 123.020   # SOURCE3 3 0.1404
-    angle_coeff @angle:o-c-pf harmonic 95.623 123.020   # SOURCE3 3
-    angle_coeff @angle:o-c-px harmonic 97.552 119.100   # SOURCE3 1
-    angle_coeff @angle:o-c-py harmonic 98.325 122.010   # SOURCE4_SOURCE5 14 1.0132
-    angle_coeff @angle:o-c-s4 harmonic 76.764 121.150   # SOURCE3 1
-    angle_coeff @angle:o-c-s6 harmonic 77.308 119.450   # SOURCE3 1
-    angle_coeff @angle:o-c-s harmonic 85.589 120.440   # SOURCE3 2
-    angle_coeff @angle:o-c-sh harmonic 79.543 122.050   # SOURCE3_SOURCE5 10 1.1120
-    angle_coeff @angle:os-c-os harmonic 115.283 111.290   # SOURCE4_SOURCE5 32 0.8183
-    angle_coeff @angle:o-c-ss harmonic 79.009 123.320   # SOURCE3_SOURCE5 190 1.2053
-    angle_coeff @angle:os-c-s harmonic 82.392 125.010   # SOURCE4_SOURCE5 62 1.0980
-    angle_coeff @angle:os-c-ss harmonic 82.286 111.400   # SOURCE4_SOURCE5 23 1.7283
-    angle_coeff @angle:o-c-sx harmonic 76.145 121.150   # SOURCE3 5 3.6452
-    angle_coeff @angle:o-c-sy harmonic 77.559 119.320   # SOURCE3 5 2.4495
-    angle_coeff @angle:p2-c-p2 harmonic 100.070 113.750   # SOURCE3 1
-    angle_coeff @angle:p3-c-p3 harmonic 99.122 118.040   # SOURCE3 1
-    angle_coeff @angle:p3-c-py harmonic 113.947 90.080   # SOURCE3 1
-    angle_coeff @angle:p5-c-p5 harmonic 96.866 123.760   # SOURCE3 1
-    angle_coeff @angle:ca-cp-ca harmonic 68.877 118.380   # CORR_SOURCE5 959 0.6763
-    angle_coeff @angle:ca-cp-cp harmonic 66.121 121.110   # CORR_SOURCE5 1631 1.6425
-    angle_coeff @angle:ca-cp-na harmonic 86.507 119.500   # SOURCE4_SOURCE5 59 0.7877
-    angle_coeff @angle:ca-cp-nb harmonic 87.071 121.620   # SOURCE4_SOURCE5 174 0.6998
-    angle_coeff @angle:cp-cp-cp harmonic 74.761 90.000   # SOURCE3 4
-    angle_coeff @angle:cp-cp-cq harmonic 64.283 124.270   # CORR_SOURCE5 8 2.0477
-    angle_coeff @angle:cp-cp-nb harmonic 86.053 116.610   # SOURCE4_SOURCE5 235 1.1595
-    angle_coeff @angle:pe-c-pe harmonic 99.485 113.770   # SOURCE3 1
-    angle_coeff @angle:pf-c-pf harmonic 99.485 113.770   # SOURCE3 1
-    angle_coeff @angle:nb-cp-nb harmonic 110.031 125.790   # SOURCE4_SOURCE5 11 0.6658
-    angle_coeff @angle:py-c-py harmonic 97.618 123.800   # SOURCE3 1
-    angle_coeff @angle:ca-cq-ca harmonic 68.877 118.380   # CORR_SOURCE5 959 0.6763
-    angle_coeff @angle:ca-cq-cq harmonic 66.121 121.110   # CORR_SOURCE5 1631 1.6425
-    angle_coeff @angle:ca-cq-nb harmonic 87.071 121.620   # SOURCE4_SOURCE5 111 0.7244
-    angle_coeff @angle:cp-cq-cq harmonic 64.278 124.290   # CORR_SOURCE5 8 1.4947
-    angle_coeff @angle:cq-cq-cq harmonic 74.761 90.000   # SOURCE3 4
-    angle_coeff @angle:cq-cq-nb harmonic 86.053 116.610   # SOURCE4_SOURCE5 147 1.1420
-    angle_coeff @angle:s4-c-s4 harmonic 63.122 108.810   # SOURCE3 1
-    angle_coeff @angle:s6-c-s6 harmonic 61.200 115.750   # SOURCE3 1
-    angle_coeff @angle:sh-c-sh harmonic 63.799 115.330   # SOURCE3 1
-    angle_coeff @angle:s-c-s harmonic 65.463 126.500   # SOURCE3_SOURCE5 14 1.3489
-    angle_coeff @angle:s-c-sh harmonic 63.925 122.650   # SOURCE4_SOURCE5 37 1.5614
-    angle_coeff @angle:s-c-ss harmonic 63.724 123.190   # SOURCE3_SOURCE5 85 1.7112
-    angle_coeff @angle:ss-c-ss harmonic 64.515 112.420   # SOURCE3_SOURCE5 17 0.4533
-    angle_coeff @angle:sx-c-sx harmonic 62.622 108.800   # SOURCE3 1
-    angle_coeff @angle:sy-c-sy harmonic 61.356 115.780   # SOURCE3 1
-    angle_coeff @angle:c2-cu-cx harmonic 61.131 148.500   # SOURCE4_SOURCE5 23 1.5654
-    angle_coeff @angle:c-cu-cu harmonic 98.040 62.600   # SOURCE2 1
-    angle_coeff @angle:cu-cu-cx harmonic 105.362 50.800   # SOURCE2 1
-    angle_coeff @angle:cu-cu-ha harmonic 46.590 147.730   # SOURCE2 3 2.0950
-    angle_coeff @angle:cv-cv-cy harmonic 75.476 94.410   # SOURCE3_SOURCE5 6 0.2122
-    angle_coeff @angle:cv-cv-ha harmonic 47.789 133.700   # SOURCE3 2
-    angle_coeff @angle:cx-cv-cx harmonic 87.395 63.900   # SOURCE2 1
-    angle_coeff @angle:cy-cv-ha harmonic 43.281 132.140   # SOURCE3 2
-    angle_coeff @angle:c1-cx-cx harmonic 65.298 119.570   # SOURCE4_SOURCE5 51 1.0503
-    angle_coeff @angle:c2-cx-cx harmonic 64.271 120.300   # SOURCE4_SOURCE5 207 2.3490
-    angle_coeff @angle:c2-cx-h1 harmonic 47.059 115.860   # SOURCE4_SOURCE5 34 0.6256
-    angle_coeff @angle:c2-cx-hc harmonic 47.215 115.150   # SOURCE4_SOURCE5 45 0.9609
-    angle_coeff @angle:c2-cx-os harmonic 83.614 116.550   # SOURCE4_SOURCE5 48 1.1122
-    angle_coeff @angle:c3-cx-c3 harmonic 64.915 114.240   # SOURCE4_SOURCE5 207 2.2113
-    angle_coeff @angle:c3-cx-cx harmonic 63.608 120.100   # SOURCE4_SOURCE5 1739 2.3197
-    angle_coeff @angle:c3-cx-h1 harmonic 46.234 115.320   # SOURCE4_SOURCE5 326 1.1035
-    angle_coeff @angle:c3-cx-hc harmonic 46.430 114.390   # SOURCE4_SOURCE5 291 1.4379
-    angle_coeff @angle:c3-cx-n3 harmonic 81.063 118.500   # SOURCE4 17 2.4897
-    angle_coeff @angle:c3-cx-os harmonic 82.886 115.680   # SOURCE4_SOURCE5 616 1.2862
-    angle_coeff @angle:ca-cx-cx harmonic 63.720 121.950   # SOURCE4_SOURCE5 197 1.8192
-    angle_coeff @angle:ca-cx-h1 harmonic 47.143 114.700   # SOURCE4_SOURCE5 19 0.6393
-    angle_coeff @angle:ca-cx-hc harmonic 47.377 113.620   # SOURCE4_SOURCE5 57 0.9227
-    angle_coeff @angle:ca-cx-oh harmonic 86.728 112.930   # SOURCE3 1
-    angle_coeff @angle:ca-cx-os harmonic 82.823 118.310   # SOURCE4_SOURCE5 18 0.7292
-    angle_coeff @angle:c-cx-c3 harmonic 64.445 117.470   # SOURCE4_SOURCE5 71 1.9181
-    angle_coeff @angle:cc-cx-cx harmonic 64.711 119.620   # CORR_SOURCE5 73 1.1478
-    angle_coeff @angle:cc-cx-hc harmonic 47.813 113.930   # SOURCE4_SOURCE5 44 0.6781
-    angle_coeff @angle:c-cx-cx harmonic 64.620 117.970   # SOURCE4_SOURCE5 554 2.1023
-    angle_coeff @angle:cd-cx-cx harmonic 64.711 119.620   # CORR_SOURCE5 73 1.1478
-    angle_coeff @angle:c-cx-h1 harmonic 46.552 116.550   # SOURCE4_SOURCE5 86 1.1535
-    angle_coeff @angle:c-cx-hc harmonic 46.546 116.630   # SOURCE4_SOURCE5 122 1.5743
-    angle_coeff @angle:cl-cx-cl harmonic 82.588 110.550   # SOURCE2_SOURCE5 14 0.4864
-    angle_coeff @angle:cl-cx-cx harmonic 70.087 119.850   # SOURCE4_SOURCE5 84 0.7070
-    angle_coeff @angle:cl-cx-h1 harmonic 48.861 111.430   # SOURCE3 1
-    angle_coeff @angle:cl-cx-hc harmonic 47.924 115.800   # SOURCE2 1
-    angle_coeff @angle:c-cx-os harmonic 83.552 115.590   # SOURCE4 36 0.8227
-    angle_coeff @angle:cu-cx-cu harmonic 95.990 54.600   # SOURCE2 1
-    angle_coeff @angle:cu-cx-cx harmonic 92.184 58.450   # SOURCE4_SOURCE5 35 0.3844
-    angle_coeff @angle:cu-cx-hc harmonic 46.510 118.570   # SOURCE4_SOURCE5 36 0.6733
-    angle_coeff @angle:cx-cx-cx harmonic 90.424 60.000   # SOURCE4_SOURCE5 2370 0.7579
-    angle_coeff @angle:cx-cx-cy harmonic 69.603 100.530   # SOURCE3 4
-    angle_coeff @angle:cx-cx-f harmonic 85.391 118.550   # SOURCE4_SOURCE5 24 1.1971
-    angle_coeff @angle:cx-cx-h1 harmonic 45.959 118.700   # SOURCE3_SOURCE5 1351 1.3656
-    angle_coeff @angle:cx-cx-hc harmonic 46.163 117.700   # SOURCE3_SOURCE5 3574 0.9510
-    angle_coeff @angle:cx-cx-hx harmonic 45.802 119.610   # SOURCE4_SOURCE5 29 0.1468
-    angle_coeff @angle:cx-cx-n3 harmonic 114.892 59.590   # SOURCE4_SOURCE5 400 0.3281
-    angle_coeff @angle:cx-cx-na harmonic 79.232 126.020   # SOURCE4_SOURCE5 69 1.6659
-    angle_coeff @angle:cx-cx-nh harmonic 115.868 59.170   # SOURCE4_SOURCE5 276 0.6810
-    angle_coeff @angle:cx-cx-os harmonic 116.592 59.090   # SOURCE4_SOURCE5 1094 0.5727
-    angle_coeff @angle:cy-cx-hc harmonic 44.429 125.430   # SOURCE3 2
-    angle_coeff @angle:f-cx-f harmonic 120.884 106.900   # SOURCE2 2 1.4000
-    angle_coeff @angle:f-cx-h1 harmonic 65.454 111.680   # SOURCE3 1
-    angle_coeff @angle:f-cx-hc harmonic 65.300 112.300   # SOURCE2 1
-    angle_coeff @angle:h1-cx-h1 harmonic 37.880 115.460   # SOURCE4_SOURCE5 585 0.3332
-    angle_coeff @angle:h1-cx-n3 harmonic 59.281 116.470   # SOURCE4_SOURCE5 463 1.4379
-    angle_coeff @angle:h1-cx-n harmonic 60.648 115.050   # SOURCE4_SOURCE5 36 1.2404
-    angle_coeff @angle:h1-cx-na harmonic 61.785 108.360   # SOURCE4_SOURCE5 35 1.1443
-    angle_coeff @angle:h1-cx-nh harmonic 59.869 116.290   # SOURCE4_SOURCE5 349 1.0287
-    angle_coeff @angle:h1-cx-os harmonic 60.853 114.930   # SOURCE3_SOURCE5 531 0.5509
-    angle_coeff @angle:h2-cx-h2 harmonic 37.352 119.430   # SOURCE3 1
-    angle_coeff @angle:h2-cx-n2 harmonic 58.708 117.180   # SOURCE3 4
-    angle_coeff @angle:hc-cx-hc harmonic 38.120 114.430   # SOURCE3_SOURCE5 595 0.4830
-    angle_coeff @angle:hc-cx-os harmonic 61.092 114.100   # SOURCE2 1
-    angle_coeff @angle:hx-cx-n4 harmonic 58.913 114.470   # SOURCE4_SOURCE5 28 0.1963
-    angle_coeff @angle:n2-cx-n2 harmonic 157.396 50.160   # SOURCE3 1
-    angle_coeff @angle:n-cx-oh harmonic 107.552 119.750   # SOURCE3 2
-    angle_coeff @angle:n-cx-os harmonic 141.311 65.980   # SOURCE3 1
-    angle_coeff @angle:oh-cx-oh harmonic 116.883 107.850   # SOURCE3 1
-    angle_coeff @angle:oh-cx-os harmonic 108.501 118.120   # SOURCE3 4 1.3581
-    angle_coeff @angle:os-cx-os harmonic 106.734 116.050   # SOURCE4_SOURCE5 15 2.1532
-    angle_coeff @angle:c2-cy-cy harmonic 68.568 100.400   # SOURCE2 1
-    angle_coeff @angle:c3-cy-c3 harmonic 65.146 111.440   # SOURCE4_SOURCE5 53 1.0307
-    angle_coeff @angle:c3-cy-cy harmonic 62.618 118.700   # SOURCE4 293 1.8510
-    angle_coeff @angle:c3-cy-h1 harmonic 46.561 111.780   # SOURCE4_SOURCE5 309 0.4521
-    angle_coeff @angle:c3-cy-hc harmonic 46.907 110.140   # SOURCE3_SOURCE5 291 0.5598
-    angle_coeff @angle:c3-cy-n3 harmonic 82.158 113.650   # SOURCE3_SOURCE5 15 2.3547
-    angle_coeff @angle:c3-cy-n harmonic 86.069 104.130   # SOURCE4_SOURCE5 306 0.5952
-    angle_coeff @angle:c3-cy-os harmonic 83.640 112.310   # SOURCE4_SOURCE5 40 1.1099
-    angle_coeff @angle:c-cy-c3 harmonic 63.261 116.710   # SOURCE4_SOURCE5 332 0.5683
-    angle_coeff @angle:cc-cy-cy harmonic 62.477 121.220   # CORR_SOURCE5 27 0.4901
-    angle_coeff @angle:c-cy-cy harmonic 73.514 85.090   # SOURCE4_SOURCE5 672 0.9017
-    angle_coeff @angle:cd-cy-cy harmonic 62.477 121.220   # CORR_SOURCE5 27 0.4901
-    angle_coeff @angle:ce-cy-h2 harmonic 45.874 117.400   # SOURCE4_SOURCE5 38 0.5598
-    angle_coeff @angle:ce-cy-n harmonic 94.195 87.940   # SOURCE4_SOURCE5 38 0.1933
-    angle_coeff @angle:ce-cy-ss harmonic 60.454 120.540   # SOURCE4_SOURCE5 34 1.4182
-    angle_coeff @angle:c-cy-h1 harmonic 45.784 113.030   # SOURCE4_SOURCE5 167 0.8137
-    angle_coeff @angle:c-cy-hc harmonic 46.135 111.320   # SOURCE3_SOURCE5 246 1.1605
-    angle_coeff @angle:cl-cy-cy harmonic 69.535 117.010   # SOURCE3_SOURCE5 41 1.1740
-    angle_coeff @angle:cl-cy-h1 harmonic 49.261 106.590   # SOURCE3 1
-    angle_coeff @angle:cl-cy-hc harmonic 47.632 114.000   # SOURCE2 1
-    angle_coeff @angle:c-cy-n harmonic 80.522 117.340   # SOURCE4_SOURCE5 164 1.1278
-    angle_coeff @angle:c-cy-os harmonic 82.061 115.000   # SOURCE4_SOURCE5 17 1.7766
-    angle_coeff @angle:cv-cy-cy harmonic 73.645 86.710   # SOURCE4_SOURCE5 30 1.1538
-    angle_coeff @angle:cv-cy-hc harmonic 46.478 114.420   # SOURCE4_SOURCE5 25 1.1899
-    angle_coeff @angle:cx-cy-cy harmonic 68.163 101.230   # SOURCE3 4
-    angle_coeff @angle:cx-cy-hc harmonic 45.715 118.300   # SOURCE2 3 5.7799
-    angle_coeff @angle:cy-cy-cy harmonic 72.002 88.400   # SOURCE3_SOURCE5 746 1.4921
-    angle_coeff @angle:cy-cy-f harmonic 85.702 112.870   # SOURCE4 13 1.6772
-    angle_coeff @angle:cy-cy-h1 harmonic 45.598 113.240   # SOURCE3_SOURCE5 501 1.2112
-    angle_coeff @angle:cy-cy-h2 harmonic 44.908 116.780   # SOURCE4_SOURCE5 206 0.8496
-    angle_coeff @angle:cy-cy-hc harmonic 45.290 114.790   # SOURCE3_SOURCE5 1632 2.3030
-    angle_coeff @angle:cy-cy-n3 harmonic 92.778 87.580   # SOURCE3 4 0.6135
-    angle_coeff @angle:cy-cy-n harmonic 91.445 90.630   # SOURCE3_SOURCE5 429 2.2980
-    angle_coeff @angle:cy-cy-na harmonic 80.160 119.560   # SOURCE4_SOURCE5 26 0.4777
-    angle_coeff @angle:cy-cy-oh harmonic 82.786 114.190   # SOURCE3 4
-    angle_coeff @angle:cy-cy-os harmonic 83.069 111.770   # SOURCE4 18 2.1334
-    angle_coeff @angle:cy-cy-s6 harmonic 60.829 117.220   # SOURCE4_SOURCE5 19 1.2938
-    angle_coeff @angle:cy-cy-ss harmonic 60.567 118.400   # SOURCE4_SOURCE5 183 1.7650
-    angle_coeff @angle:h1-cy-h1 harmonic 38.688 109.460   # SOURCE3_SOURCE5 73 0.6101
-    angle_coeff @angle:h1-cy-n3 harmonic 59.591 113.930   # SOURCE3_SOURCE5 104 0.9602
-    angle_coeff @angle:h1-cy-n harmonic 60.615 111.280   # SOURCE4_SOURCE5 377 0.6736
-    angle_coeff @angle:h1-cy-oh harmonic 62.604 111.490   # SOURCE3 2
-    angle_coeff @angle:h1-cy-os harmonic 62.029 110.130   # SOURCE3_SOURCE5 45 0.8913
-    angle_coeff @angle:h1-cy-s6 harmonic 41.611 111.620   # SOURCE4_SOURCE5 16 1.2135
-    angle_coeff @angle:h2-cy-n harmonic 59.772 114.500   # SOURCE4_SOURCE5 213 0.6904
-    angle_coeff @angle:h2-cy-os harmonic 62.315 109.190   # SOURCE4_SOURCE5 19 0.6835
-    angle_coeff @angle:h2-cy-s6 harmonic 41.906 110.010   # SOURCE4_SOURCE5 29 1.6175
-    angle_coeff @angle:h2-cy-ss harmonic 41.997 109.770   # SOURCE4_SOURCE5 214 0.7540
-    angle_coeff @angle:hc-cy-hc harmonic 38.780 108.980   # SOURCE3_SOURCE5 313 0.5379
-    angle_coeff @angle:n-cy-os harmonic 109.575 107.420   # SOURCE4_SOURCE5 24 2.2897
-    angle_coeff @angle:n-cy-s6 harmonic 82.361 103.180   # SOURCE4_SOURCE5 18 0.8204
-    angle_coeff @angle:n-cy-ss harmonic 81.655 105.130   # SOURCE4_SOURCE5 165 0.4214
-    angle_coeff @angle:nh-cz-nh harmonic 112.563 120.140   # SOURCE4_SOURCE5 67 0.3910
-    angle_coeff @angle:br-n1-c1 harmonic 52.125 180.000   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c1 harmonic 65.921 179.920   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c2 harmonic 61.737 177.730   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c3 harmonic 57.795 177.720   # HF/6-31G*_SOURCE5 6 0.4473
-    angle_coeff @angle:c1-n1-ca harmonic 60.455 179.990   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-cl harmonic 62.197 179.950   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-f harmonic 73.857 179.960   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-hn harmonic 45.538 179.980   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-i harmonic 49.085 179.950   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n1 harmonic 83.205 180.000   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n2 harmonic 81.640 171.560   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n3 harmonic 76.060 175.590   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n4 harmonic 74.800 179.690   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-na harmonic 75.122 180.000   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-nh harmonic 76.286 176.350   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-o harmonic 77.945 179.950   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-oh harmonic 78.300 174.310   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-os harmonic 77.399 176.610   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p2 harmonic 70.987 172.830   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p3 harmonic 71.573 173.510   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p4 harmonic 70.741 173.640   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p5 harmonic 74.438 177.280   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s2 harmonic 61.878 178.110   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s4 harmonic 56.730 169.600   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s harmonic 54.789 179.990   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s6 harmonic 63.372 175.920   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-sh harmonic 57.243 174.250   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-ss harmonic 56.948 176.060   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-n1 harmonic 77.250 180.000   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-o harmonic 91.430 116.940   # SOURCE3 2 0.0060
-    angle_coeff @angle:c2-n1-s harmonic 66.557 118.000   # SOURCE3 2 0.0121
-    angle_coeff @angle:c3-n1-n1 harmonic 72.180 180.000   # HF/6-31G* 1
-    angle_coeff @angle:ca-n1-n1 harmonic 76.091 180.000   # HF/6-31G* 1
-    angle_coeff @angle:ce-n1-o harmonic 89.183 122.400   # CORR 2
-    angle_coeff @angle:ce-n1-s harmonic 66.690 117.340   # CORR 2
-    angle_coeff @angle:cf-n1-o harmonic 89.183 122.400   # CORR 2
-    angle_coeff @angle:cf-n1-s harmonic 66.690 117.340   # CORR 2
-    angle_coeff @angle:cl-n1-n1 harmonic 77.983 179.940   # HF/6-31G* 1
-    angle_coeff @angle:f-n1-n1 harmonic 92.867 179.930   # HF/6-31G* 1
-    angle_coeff @angle:hn-n1-n1 harmonic 57.688 179.910   # HF/6-31G* 1
-    angle_coeff @angle:i-n1-n1 harmonic 61.297 179.940   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n1 harmonic 105.090 179.970   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n2 harmonic 102.546 172.850   # HF/6-31G*_SOURCE5 38 0.7957
-    angle_coeff @angle:n1-n1-n3 harmonic 95.850 175.090   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n4 harmonic 94.056 179.910   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-na harmonic 94.541 179.970   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-nh harmonic 96.108 176.000   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-o harmonic 98.200 179.940   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-oh harmonic 98.761 173.770   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-os harmonic 97.594 176.120   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p2 harmonic 88.474 174.710   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p3 harmonic 89.510 174.270   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-s harmonic 68.668 180.000   # SOURCE3 1
-    angle_coeff @angle:n1-n1-sh harmonic 71.618 175.070   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-ss harmonic 71.507 175.610   # HF/6-31G* 1
-    angle_coeff @angle:o-n1-p2 harmonic 107.306 116.050   # SOURCE3 1
-    angle_coeff @angle:p2-n1-s harmonic 83.718 119.930   # SOURCE3 1
-    angle_coeff @angle:br-n2-br harmonic 64.457 106.600   # SOURCE3 1
-    angle_coeff @angle:br-n2-c2 harmonic 60.247 112.400   # SOURCE3 1
-    angle_coeff @angle:br-n2-n2 harmonic 76.071 110.420   # SOURCE3 1
-    angle_coeff @angle:br-n2-o harmonic 74.480 114.470   # SOURCE3 1
-    angle_coeff @angle:br-n2-p2 harmonic 82.651 111.030   # SOURCE3 1
-    angle_coeff @angle:br-n2-s harmonic 63.537 115.780   # SOURCE3 1
-    angle_coeff @angle:c1-n2-c1 harmonic 77.425 121.100   # SOURCE3 1
-    angle_coeff @angle:c1-n2-c3 harmonic 60.897 151.880   # SOURCE3 4 15.8282
-    angle_coeff @angle:c1-n2-cl harmonic 68.804 118.800   # SOURCE2 1
-    angle_coeff @angle:c1-n2-hn harmonic 52.343 126.500   # SOURCE2 3 7.6267
-    angle_coeff @angle:c1-n2-n2 harmonic 97.203 113.400   # SOURCE3 1
-    angle_coeff @angle:c1-n2-o harmonic 99.262 113.590   # SOURCE3 1
-    angle_coeff @angle:c1-n2-p2 harmonic 88.534 119.570   # SOURCE3 1
-    angle_coeff @angle:c1-n2-s harmonic 71.943 117.670   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c2 harmonic 73.202 118.180   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c3 harmonic 68.517 115.300   # SOURCE3 8 4.2940
-    angle_coeff @angle:c2-n2-ca harmonic 72.054 119.940   # SOURCE3 1
-    angle_coeff @angle:c2-n2-cl harmonic 70.470 112.640   # SOURCE3 1
-    angle_coeff @angle:c2-n2-f harmonic 90.773 108.140   # SOURCE3 1
-    angle_coeff @angle:c2-n2-hn harmonic 53.185 110.800   # SOURCE3_SOURCE5 419 0.5563
-    angle_coeff @angle:c2-n2-i harmonic 54.902 114.740   # SOURCE3 2 0.0139
-    angle_coeff @angle:c2-n2-n1 harmonic 94.708 115.090   # HF/6-31G* 1
-    angle_coeff @angle:c2-n2-n2 harmonic 98.476 103.590   # SOURCE3 2
-    angle_coeff @angle:c2-n2-n3 harmonic 89.963 118.140   # SOURCE3 1
-    angle_coeff @angle:c2-n2-n4 harmonic 78.566 112.220   # SOURCE3 3 0.0406
-    angle_coeff @angle:c2-n2-n harmonic 88.873 117.930   # SOURCE4_SOURCE5 32 1.2067
-    angle_coeff @angle:c2-n2-na harmonic 88.734 117.580   # SOURCE3 8 1.6671
-    angle_coeff @angle:c2-n2-nh harmonic 89.294 117.610   # SOURCE3 6 3.2642
-    angle_coeff @angle:c2-n2-no harmonic 86.019 118.020   # SOURCE3_SOURCE5 8 0.7772
-    angle_coeff @angle:c2-n2-o harmonic 94.405 116.940   # SOURCE3 1
-    angle_coeff @angle:c2-n2-oh harmonic 90.358 111.120   # SOURCE4_SOURCE5 59 1.2303
-    angle_coeff @angle:c2-n2-os harmonic 90.019 110.960   # SOURCE4_SOURCE5 46 1.0478
-    angle_coeff @angle:c2-n2-p2 harmonic 88.774 116.000   # SOURCE3 1
-    angle_coeff @angle:c2-n2-p3 harmonic 80.914 119.300   # SOURCE3 3 2.8489
-    angle_coeff @angle:c2-n2-p4 harmonic 82.737 118.770   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s4 harmonic 70.138 112.290   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s6 harmonic 70.821 116.240   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s harmonic 70.719 118.000   # SOURCE3 1
-    angle_coeff @angle:c2-n2-sh harmonic 64.926 115.480   # SOURCE3 1
-    angle_coeff @angle:c2-n2-ss harmonic 66.888 118.040   # SOURCE3 4 2.2804
-    angle_coeff @angle:c3-n2-c3 harmonic 66.122 110.700   # SOURCE3 1
-    angle_coeff @angle:c3-n2-ca harmonic 68.205 115.050   # SOURCE4_SOURCE5 12 1.0676
-    angle_coeff @angle:c3-n2-ce harmonic 67.437 118.670   # CORR_SOURCE5 270 1.8559
-    angle_coeff @angle:c3-n2-cf harmonic 67.437 118.670   # CORR_SOURCE5 270 1.8559
-    angle_coeff @angle:c3-n2-hn harmonic 45.854 118.400   # SOURCE3 1
-    angle_coeff @angle:c3-n2-n1 harmonic 86.587 116.100   # SOURCE4_SOURCE5 33 0.4557
-    angle_coeff @angle:c3-n2-n2 harmonic 87.844 110.840   # SOURCE3_SOURCE5 20 1.2862
-    angle_coeff @angle:c3-n2-nh harmonic 86.138 109.990   # SOURCE3 1
-    angle_coeff @angle:c3-n2-o harmonic 88.263 112.400   # SOURCE2 1
-    angle_coeff @angle:c3-n2-p2 harmonic 85.879 114.210   # SOURCE3 2 2.2772
-    angle_coeff @angle:c3-n2-s6 harmonic 68.328 113.840   # SOURCE3 1
-    angle_coeff @angle:c3-n2-s harmonic 67.797 116.720   # SOURCE3 1
-    angle_coeff @angle:ca-n2-ca harmonic 73.899 112.200   # SOURCE3 1
-    angle_coeff @angle:ca-n2-hn harmonic 50.447 120.000   # SOURCE3 1
-    angle_coeff @angle:ca-n2-n2 harmonic 93.256 113.530   # SOURCE3 1
-    angle_coeff @angle:ca-n2-o harmonic 93.893 116.000   # SOURCE2 1
-    angle_coeff @angle:ca-n2-p2 harmonic 87.640 118.110   # SOURCE3 1
-    angle_coeff @angle:ca-n2-s harmonic 69.770 120.110   # SOURCE3 1
-    angle_coeff @angle:c-n2-c2 harmonic 68.290 120.970   # SOURCE3 1
-    angle_coeff @angle:c-n2-c harmonic 64.555 123.800   # SOURCE3 1
-    angle_coeff @angle:c-n2-ca harmonic 67.993 120.500   # SOURCE3 1
-    angle_coeff @angle:cc-n2-cl harmonic 69.467 115.790   # CORR 2
-    angle_coeff @angle:cc-n2-hn harmonic 52.795 111.250   # CORR_SOURCE5 44 0.9238
-    angle_coeff @angle:cc-n2-na harmonic 91.793 109.240   # SOURCE4_SOURCE5 23 1.5921
-    angle_coeff @angle:cc-n2-nh harmonic 88.704 118.470   # SOURCE4_SOURCE5 13 1.7276
-    angle_coeff @angle:cd-n2-cl harmonic 69.467 115.790   # CORR 2
-    angle_coeff @angle:cd-n2-hn harmonic 52.795 111.250   # CORR_SOURCE5 44 0.9238
-    angle_coeff @angle:ce-n2-hn harmonic 52.954 111.000   # CORR_SOURCE5 129 0.3980
-    angle_coeff @angle:ce-n2-n harmonic 88.686 117.980   # CORR_SOURCE5 153 0.9604
-    angle_coeff @angle:ce-n2-nh harmonic 88.846 118.340   # CORR_SOURCE5 99 1.0308
-    angle_coeff @angle:ce-n2-o harmonic 96.153 112.160   # SOURCE3 1
-    angle_coeff @angle:ce-n2-oh harmonic 89.527 112.790   # CORR_SOURCE5 124 1.4261
-    angle_coeff @angle:ce-n2-os harmonic 89.131 112.790   # CORR_SOURCE5 58 1.1282
-    angle_coeff @angle:ce-n2-s harmonic 71.153 116.280   # SOURCE3 1
-    angle_coeff @angle:cf-n2-hn harmonic 52.942 111.050   # CORR_SOURCE5 5 0.7460
-    angle_coeff @angle:cf-n2-n harmonic 88.686 117.980   # CORR_SOURCE5 153 0.9604
-    angle_coeff @angle:cf-n2-nh harmonic 88.846 118.340   # CORR_SOURCE5 99 1.0308
-    angle_coeff @angle:cf-n2-o harmonic 96.153 112.160   # SOURCE3 1
-    angle_coeff @angle:cf-n2-oh harmonic 89.527 112.790   # CORR_SOURCE5 124 1.4261
-    angle_coeff @angle:cf-n2-os harmonic 89.131 112.790   # CORR_SOURCE5 58 1.1282
-    angle_coeff @angle:cf-n2-s harmonic 71.153 116.280   # SOURCE3 1
-    angle_coeff @angle:cl-n2-n1 harmonic 90.032 108.700   # SOURCE2 1
-    angle_coeff @angle:cl-n2-n2 harmonic 89.183 110.470   # SOURCE3 1
-    angle_coeff @angle:cl-n2-o harmonic 87.927 114.030   # SOURCE3 1
-    angle_coeff @angle:cl-n2-p2 harmonic 93.146 112.980   # SOURCE3 1
-    angle_coeff @angle:cl-n2-s harmonic 72.639 115.770   # SOURCE3 1
-    angle_coeff @angle:cx-n2-n2 harmonic 113.932 64.920   # SOURCE3 2
-    angle_coeff @angle:f-n2-n2 harmonic 110.866 114.600   # SOURCE2 1
-    angle_coeff @angle:f-n2-o harmonic 114.530 110.100   # SOURCE2 1
-    angle_coeff @angle:f-n2-p2 harmonic 113.300 107.100   # SOURCE3 1
-    angle_coeff @angle:f-n2-s harmonic 88.996 110.730   # SOURCE3 1
-    angle_coeff @angle:hn-n2-hn harmonic 38.294 120.000   # SOURCE3 1
-    angle_coeff @angle:hn-n2-n1 harmonic 67.682 114.100   # SOURCE2 1
-    angle_coeff @angle:hn-n2-n2 harmonic 69.032 105.010   # SOURCE3 19 1.5183
-    angle_coeff @angle:hn-n2-ne harmonic 67.706 108.560   # SOURCE3 29 5.5708
-    angle_coeff @angle:hn-n2-nf harmonic 67.706 108.560   # SOURCE3 29
-    angle_coeff @angle:hn-n2-o harmonic 70.317 107.370   # SOURCE3 1
-    angle_coeff @angle:hn-n2-p2 harmonic 59.815 112.090   # SOURCE3 18 4.0663
-    angle_coeff @angle:hn-n2-p4 harmonic 55.602 111.330   # SOURCE3 1
-    angle_coeff @angle:hn-n2-p5 harmonic 57.476 122.340   # SOURCE3 1
-    angle_coeff @angle:hn-n2-pe harmonic 62.556 111.410   # SOURCE3 20 4.9895
-    angle_coeff @angle:hn-n2-pf harmonic 62.556 111.410   # SOURCE3 20
-    angle_coeff @angle:hn-n2-s2 harmonic 47.686 115.800   # SOURCE2 1
-    angle_coeff @angle:hn-n2-s4 harmonic 46.643 111.210   # SOURCE3 1
-    angle_coeff @angle:hn-n2-s harmonic 49.437 108.170   # SOURCE3 1
-    angle_coeff @angle:hn-n2-s6 harmonic 48.367 111.170   # SOURCE3_SOURCE5 7 0.7012
-    angle_coeff @angle:i-n2-n2 harmonic 69.513 111.790   # SOURCE3 1
-    angle_coeff @angle:i-n2-o harmonic 67.472 116.820   # SOURCE3 1
-    angle_coeff @angle:i-n2-p2 harmonic 77.614 113.260   # SOURCE3 1
-    angle_coeff @angle:i-n2-s harmonic 59.644 116.850   # SOURCE3 1
-    angle_coeff @angle:n1-n2-n1 harmonic 122.832 112.000   # HF/6-31G* 1
-    angle_coeff @angle:n2-n2-n1 harmonic 95.438 180.000   # dac_for_azides 0
-    angle_coeff @angle:n2-n2-n2 harmonic 120.662 109.490   # SOURCE3 2
-    angle_coeff @angle:n2-n2-n3 harmonic 117.964 108.880   # SOURCE3 1
-    angle_coeff @angle:n2-n2-n4 harmonic 101.207 106.450   # SOURCE3 1
-    angle_coeff @angle:n2-n2-na harmonic 114.285 112.230   # SOURCE3 1
-    angle_coeff @angle:n2-n2-nh harmonic 115.311 111.700   # SOURCE3 5 0.3475
-    angle_coeff @angle:n2-n2-no harmonic 114.147 105.970   # SOURCE3 1
-    angle_coeff @angle:n2-n2-o harmonic 122.449 110.430   # SOURCE3 1
-    angle_coeff @angle:n2-n2-oh harmonic 113.470 111.510   # SOURCE3 1
-    angle_coeff @angle:n2-n2-os harmonic 114.570 108.380   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p2 harmonic 114.892 109.150   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p3 harmonic 104.216 113.050   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p4 harmonic 103.768 118.770   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p5 harmonic 114.546 110.460   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s4 harmonic 90.072 107.300   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s6 harmonic 90.924 111.250   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s harmonic 89.630 115.910   # SOURCE3 1
-    angle_coeff @angle:n2-n2-sh harmonic 83.010 111.100   # SOURCE3 1
-    angle_coeff @angle:n2-n2-ss harmonic 86.115 112.140   # SOURCE3 1
-    angle_coeff @angle:n3-n2-n3 harmonic 112.191 115.070   # SOURCE3 1
-    angle_coeff @angle:n3-n2-o harmonic 117.213 114.000   # SOURCE2 1
-    angle_coeff @angle:n3-n2-p2 harmonic 110.501 115.340   # SOURCE3 1
-    angle_coeff @angle:n3-n2-s harmonic 87.944 117.130   # SOURCE3 1
-    angle_coeff @angle:n4-n2-n4 harmonic 92.222 106.700   # SOURCE3 1
-    angle_coeff @angle:n4-n2-o harmonic 99.103 112.200   # SOURCE3 1
-    angle_coeff @angle:n4-n2-p2 harmonic 101.387 113.070   # SOURCE3 1
-    angle_coeff @angle:n4-n2-s harmonic 78.497 118.500   # SOURCE3 1
-    angle_coeff @angle:na-n2-na harmonic 113.061 107.000   # SOURCE3 1
-    angle_coeff @angle:na-n2-o harmonic 115.589 113.090   # SOURCE3 1
-    angle_coeff @angle:na-n2-p2 harmonic 107.835 119.160   # SOURCE3 1
-    angle_coeff @angle:na-n2-s harmonic 86.691 118.260   # SOURCE3 1
-    angle_coeff @angle:ne-n2-nh harmonic 114.300 113.340   # CORR_SOURCE5 18 1.2157
-    angle_coeff @angle:ne-n2-o harmonic 122.270 110.310   # SOURCE3 1
-    angle_coeff @angle:ne-n2-s harmonic 89.426 116.220   # SOURCE3 1
-    angle_coeff @angle:nf-n2-nh harmonic 114.300 113.340   # CORR_SOURCE5 18 1.2157
-    angle_coeff @angle:nf-n2-o harmonic 122.270 110.310   # SOURCE3 1
-    angle_coeff @angle:nf-n2-s harmonic 89.426 116.220   # SOURCE3 1
-    angle_coeff @angle:nh-n2-nh harmonic 107.426 121.200   # SOURCE3 1
-    angle_coeff @angle:nh-n2-o harmonic 116.027 113.850   # SOURCE4_SOURCE5 33 1.0590
-    angle_coeff @angle:nh-n2-p2 harmonic 108.341 118.830   # SOURCE3 2 0.1024
-    angle_coeff @angle:nh-n2-s harmonic 87.530 116.900   # SOURCE3 2 0.2276
-    angle_coeff @angle:n-n2-n2 harmonic 116.779 108.160   # SOURCE4_SOURCE5 18 0.3340
-    angle_coeff @angle:n-n2-o harmonic 114.959 115.110   # SOURCE4_SOURCE5 85 0.2779
-    angle_coeff @angle:no-n2-no harmonic 109.483 103.700   # SOURCE3 1
-    angle_coeff @angle:no-n2-o harmonic 118.569 100.760   # SOURCE3 1
-    angle_coeff @angle:no-n2-p2 harmonic 109.507 111.950   # SOURCE3 1
-    angle_coeff @angle:n-n2-p2 harmonic 108.858 117.300   # SOURCE3 1
-    angle_coeff @angle:n-n2-s harmonic 87.790 115.740   # SOURCE3 1
-    angle_coeff @angle:oh-n2-oh harmonic 114.003 101.700   # SOURCE3 1
-    angle_coeff @angle:oh-n2-p2 harmonic 109.132 115.110   # SOURCE3 1
-    angle_coeff @angle:oh-n2-s harmonic 86.961 116.080   # SOURCE3 1
-    angle_coeff @angle:o-n2-o harmonic 122.337 115.370   # SOURCE3 1
-    angle_coeff @angle:o-n2-oh harmonic 114.777 112.150   # SOURCE2 2 1.4500
-    angle_coeff @angle:o-n2-os harmonic 115.139 110.350   # SOURCE3 2 0.0042
-    angle_coeff @angle:o-n2-p2 harmonic 112.237 116.080   # SOURCE3 1
-    angle_coeff @angle:o-n2-p3 harmonic 104.358 113.430   # SOURCE3 1
-    angle_coeff @angle:o-n2-p4 harmonic 107.967 110.610   # SOURCE3 1
-    angle_coeff @angle:o-n2-p5 harmonic 116.129 109.110   # SOURCE3 1
-    angle_coeff @angle:o-n2-pe harmonic 107.813 134.560   # SOURCE3 1
-    angle_coeff @angle:o-n2-pf harmonic 107.813 134.560   # SOURCE3 1
-    angle_coeff @angle:o-n2-s4 harmonic 90.054 108.910   # SOURCE3 1
-    angle_coeff @angle:o-n2-s6 harmonic 91.703 111.340   # SOURCE3 1
-    angle_coeff @angle:o-n2-s harmonic 89.978 117.180   # SOURCE3 1
-    angle_coeff @angle:o-n2-sh harmonic 81.901 114.980   # SOURCE3 1
-    angle_coeff @angle:os-n2-os harmonic 108.669 110.290   # SOURCE3 1
-    angle_coeff @angle:os-n2-p2 harmonic 111.268 110.200   # SOURCE3 1
-    angle_coeff @angle:o-n2-ss harmonic 85.259 115.770   # SOURCE3_SOURCE5 7 0.2342
-    angle_coeff @angle:os-n2-s harmonic 88.194 112.230   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p2 harmonic 113.183 116.800   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p3 harmonic 103.997 124.480   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p4 harmonic 103.837 128.370   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p5 harmonic 110.289 123.470   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s4 harmonic 89.884 112.100   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s6 harmonic 90.002 115.700   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s harmonic 89.517 117.840   # SOURCE3 1
-    angle_coeff @angle:p2-n2-sh harmonic 83.828 118.450   # SOURCE3 1
-    angle_coeff @angle:p2-n2-ss harmonic 85.455 120.430   # SOURCE3 1
-    angle_coeff @angle:p3-n2-p3 harmonic 101.430 120.400   # SOURCE3 1
-    angle_coeff @angle:p3-n2-s harmonic 83.445 120.860   # SOURCE3 1
-    angle_coeff @angle:p4-n2-s harmonic 81.102 131.840   # SOURCE3 1
-    angle_coeff @angle:p5-n2-p5 harmonic 111.803 120.600   # SOURCE3 1
-    angle_coeff @angle:p5-n2-s harmonic 88.930 119.890   # SOURCE3 1
-    angle_coeff @angle:pe-n2-s harmonic 92.311 115.730   # SOURCE3 1
-    angle_coeff @angle:pf-n2-s harmonic 92.311 115.730   # SOURCE3 1
-    angle_coeff @angle:s4-n2-s4 harmonic 67.822 119.180   # SOURCE3 1
-    angle_coeff @angle:s4-n2-s6 harmonic 68.983 119.180   # SOURCE3 1
-    angle_coeff @angle:s6-n2-s6 harmonic 70.275 119.180   # SOURCE3 1
-    angle_coeff @angle:sh-n2-sh harmonic 61.611 123.930   # SOURCE3 1
-    angle_coeff @angle:sh-n2-ss harmonic 63.026 123.930   # SOURCE3 1
-    angle_coeff @angle:s-n2-s harmonic 70.359 120.880   # SOURCE3 1
-    angle_coeff @angle:s-n2-s4 harmonic 71.109 113.000   # SOURCE3 1
-    angle_coeff @angle:s-n2-s6 harmonic 70.436 119.610   # SOURCE3 1
-    angle_coeff @angle:s-n2-sh harmonic 65.341 122.050   # SOURCE3 1
-    angle_coeff @angle:s-n2-ss harmonic 68.418 118.190   # SOURCE3 1
-    angle_coeff @angle:ss-n2-ss harmonic 64.662 123.930   # SOURCE3 1
-    angle_coeff @angle:br-n3-br harmonic 67.124 107.150   # SOURCE3 1
-    angle_coeff @angle:br-n3-c3 harmonic 63.925 106.930   # SOURCE3 2
-    angle_coeff @angle:c1-n3-c1 harmonic 68.156 123.340   # SOURCE3 1
-    angle_coeff @angle:c1-n3-f harmonic 91.888 104.700   # SOURCE2 1
-    angle_coeff @angle:c1-n3-hn harmonic 50.216 114.780   # SOURCE3_SOURCE5 7 0.4776
-    angle_coeff @angle:c1-n3-o harmonic 89.192 116.630   # SOURCE3 1
-    angle_coeff @angle:c2-n3-c2 harmonic 68.168 124.680   # SOURCE3 1
-    angle_coeff @angle:c2-n3-hn harmonic 49.470 119.380   # SOURCE3 1
-    angle_coeff @angle:c3-n3-c3 harmonic 65.697 112.350   # SOURCE3_SOURCE5 10425 1.3688
-    angle_coeff @angle:c3-n3-cl harmonic 72.005 107.230   # SOURCE3 3 0.3673
-    angle_coeff @angle:c3-n3-cx harmonic 64.536 116.000   # SOURCE4_SOURCE5 93 0.9654
-    angle_coeff @angle:c3-n3-cy harmonic 63.919 117.550   # SOURCE4_SOURCE5 52 1.6649
-    angle_coeff @angle:c3-n3-f harmonic 88.810 103.130   # SOURCE3 2
-    angle_coeff @angle:c3-n3-hn harmonic 47.782 109.290   # SOURCE3_SOURCE5 6742 0.6614
-    angle_coeff @angle:c3-n3-i harmonic 60.375 108.480   # SOURCE3 2
-    angle_coeff @angle:c3-n3-n2 harmonic 83.514 118.750   # SOURCE2 2 2.6500
-    angle_coeff @angle:c3-n3-n3 harmonic 83.494 110.800   # SOURCE3_SOURCE5 91 1.4698
-    angle_coeff @angle:c3-n3-n4 harmonic 84.250 109.650   # SOURCE3 3 0.1146
-    angle_coeff @angle:c3-n3-n harmonic 84.170 111.710   # SOURCE4_SOURCE5 108 1.7154
-    angle_coeff @angle:c3-n3-nh harmonic 83.840 111.770   # SOURCE4_SOURCE5 54 1.2232
-    angle_coeff @angle:c3-n3-no harmonic 82.437 116.930   # SOURCE3_SOURCE5 25 0.8475
-    angle_coeff @angle:c3-n3-o harmonic 86.116 113.310   # SOURCE3 5 8.9081
-    angle_coeff @angle:c3-n3-oh harmonic 85.913 106.490   # SOURCE4_SOURCE5 51 1.1723
-    angle_coeff @angle:c3-n3-os harmonic 85.469 105.800   # SOURCE4_SOURCE5 28 1.5996
-    angle_coeff @angle:c3-n3-p3 harmonic 79.872 119.670   # SOURCE3_SOURCE5 17 1.9089
-    angle_coeff @angle:c3-n3-p5 harmonic 81.775 119.860   # SOURCE4_SOURCE5 188 2.0452
-    angle_coeff @angle:c3-n3-s4 harmonic 62.997 114.490   # SOURCE3_SOURCE5 8 1.8120
-    angle_coeff @angle:c3-n3-s6 harmonic 64.550 116.550   # SOURCE4_SOURCE5 179 1.8765
-    angle_coeff @angle:c3-n3-s harmonic 63.268 110.020   # SOURCE3 1
-    angle_coeff @angle:c3-n3-sh harmonic 63.898 112.700   # SOURCE3 1
-    angle_coeff @angle:c3-n3-ss harmonic 63.312 116.250   # SOURCE3_SOURCE5 14 1.9512
-    angle_coeff @angle:c3-n3-sy harmonic 64.295 115.250   # SOURCE4_SOURCE5 250 1.7586
-    angle_coeff @angle:cl-n3-cl harmonic 80.378 108.280   # SOURCE3 1
-    angle_coeff @angle:cl-n3-hn harmonic 48.266 104.390   # SOURCE3 2
-    angle_coeff @angle:cl-n3-n3 harmonic 90.354 107.650   # SOURCE3 1
-    angle_coeff @angle:cx-n3-cx harmonic 89.029 60.730   # SOURCE4_SOURCE5 147 0.2518
-    angle_coeff @angle:cx-n3-hn harmonic 47.500 109.830   # SOURCE4_SOURCE5 76 0.6684
-    angle_coeff @angle:cx-n3-p5 harmonic 81.827 119.410   # SOURCE4_SOURCE5 173 1.2386
-    angle_coeff @angle:cx-n3-py harmonic 80.259 121.750   # SOURCE4_SOURCE5 20 1.0295
-    angle_coeff @angle:cy-n3-cy harmonic 72.263 91.110   # SOURCE4_SOURCE5 36 0.9119
-    angle_coeff @angle:cy-n3-hn harmonic 47.059 110.670   # SOURCE4_SOURCE5 48 0.9592
-    angle_coeff @angle:f-n3-f harmonic 115.777 102.220   # SOURCE2 4 0.7562
-    angle_coeff @angle:f-n3-hn harmonic 65.935 99.800   # SOURCE2 1
-    angle_coeff @angle:hn-n3-hn harmonic 40.828 106.400   # SOURCE3_SOURCE5 2019 0.9777
-    angle_coeff @angle:hn-n3-i harmonic 36.749 109.980   # SOURCE3 2
-    angle_coeff @angle:hn-n3-n1 harmonic 64.085 110.170   # HF/6-31G* 1
-    angle_coeff @angle:hn-n3-n2 harmonic 63.293 115.940   # SOURCE3 1
-    angle_coeff @angle:hn-n3-n3 harmonic 61.180 107.680   # SOURCE3_SOURCE5 107 1.7630
-    angle_coeff @angle:hn-n3-n4 harmonic 61.852 106.910   # SOURCE3_SOURCE5 18 0.7068
-    angle_coeff @angle:hn-n3-n harmonic 62.520 108.120   # SOURCE3_SOURCE5 90 1.1435
-    angle_coeff @angle:hn-n3-na harmonic 61.963 107.890   # SOURCE3 1
-    angle_coeff @angle:hn-n3-nh harmonic 62.016 108.310   # SOURCE3_SOURCE5 85 1.2609
-    angle_coeff @angle:hn-n3-no harmonic 63.767 104.780   # SOURCE3 3 1.1126
-    angle_coeff @angle:hn-n3-o harmonic 65.058 113.320   # SOURCE3 3 4.3945
-    angle_coeff @angle:hn-n3-oh harmonic 63.840 102.300   # SOURCE3_SOURCE5 14 0.6850
-    angle_coeff @angle:hn-n3-os harmonic 62.667 102.750   # SOURCE3_SOURCE5 43 0.6086
-    angle_coeff @angle:hn-n3-p2 harmonic 55.368 120.260   # SOURCE3 1
-    angle_coeff @angle:hn-n3-p3 harmonic 54.032 116.890   # SOURCE3 9 3.8816
-    angle_coeff @angle:hn-n3-p4 harmonic 56.121 113.050   # SOURCE3 2
-    angle_coeff @angle:hn-n3-p5 harmonic 56.803 114.320   # SOURCE3_SOURCE5 63 1.6600
-    angle_coeff @angle:hn-n3-s4 harmonic 42.895 109.140   # SOURCE3_SOURCE5 13 1.2903
-    angle_coeff @angle:hn-n3-s harmonic 41.811 109.470   # SOURCE3 1
-    angle_coeff @angle:hn-n3-s6 harmonic 45.126 109.600   # SOURCE4_SOURCE5 234 1.2605
-    angle_coeff @angle:hn-n3-sh harmonic 43.414 108.670   # SOURCE3 3 2.5025
-    angle_coeff @angle:hn-n3-ss harmonic 43.417 110.830   # SOURCE3_SOURCE5 14 1.1613
-    angle_coeff @angle:hn-n3-sy harmonic 44.457 109.500   # SOURCE4_SOURCE5 617 0.8005
-    angle_coeff @angle:i-n3-i harmonic 65.458 111.270   # SOURCE3 1
-    angle_coeff @angle:n1-n3-n1 harmonic 111.350 113.210   # HF/6-31G* 1
-    angle_coeff @angle:n2-n3-n2 harmonic 110.449 118.730   # SOURCE3 1
-    angle_coeff @angle:n2-n3-o harmonic 113.356 114.910   # SOURCE3 1
-    angle_coeff @angle:n3-n3-n3 harmonic 107.918 105.710   # SOURCE3 3 0.3561
-    angle_coeff @angle:n4-n3-n4 harmonic 104.995 113.480   # SOURCE3 1
-    angle_coeff @angle:n4-n3-nh harmonic 108.598 107.140   # SOURCE3 1
-    angle_coeff @angle:na-n3-na harmonic 106.431 112.000   # SOURCE3 1
-    angle_coeff @angle:nh-n3-nh harmonic 109.151 107.150   # SOURCE3 1
-    angle_coeff @angle:n-n3-n harmonic 108.332 110.550   # SOURCE3 1
-    angle_coeff @angle:no-n3-no harmonic 106.581 115.260   # SOURCE3 1
-    angle_coeff @angle:oh-n3-oh harmonic 109.190 107.180   # SOURCE3 1
-    angle_coeff @angle:o-n3-o harmonic 109.294 126.140   # SOURCE3 1
-    angle_coeff @angle:o-n3-p2 harmonic 106.891 117.020   # SOURCE3 1
-    angle_coeff @angle:o-n3-p4 harmonic 105.671 116.650   # SOURCE3 1
-    angle_coeff @angle:o-n3-s4 harmonic 80.957 114.090   # SOURCE3 1
-    angle_coeff @angle:o-n3-s6 harmonic 84.368 113.800   # SOURCE3 1
-    angle_coeff @angle:o-n3-s harmonic 77.548 119.810   # SOURCE3 1
-    angle_coeff @angle:os-n3-os harmonic 107.574 106.520   # SOURCE3 1
-    angle_coeff @angle:p2-n3-p2 harmonic 103.056 130.130   # SOURCE3 1
-    angle_coeff @angle:p3-n3-p3 harmonic 104.144 118.740   # SOURCE3 3 3.3755
-    angle_coeff @angle:p4-n3-p4 harmonic 107.254 116.350   # SOURCE3 1
-    angle_coeff @angle:p5-n3-p5 harmonic 107.603 119.420   # SOURCE3 1
-    angle_coeff @angle:s4-n3-s4 harmonic 62.022 120.020   # SOURCE3 1
-    angle_coeff @angle:s4-n3-s6 harmonic 63.190 120.950   # SOURCE3 1
-    angle_coeff @angle:s6-n3-s6 harmonic 65.471 118.540   # SOURCE3_SOURCE5 18 1.1456
-    angle_coeff @angle:sh-n3-sh harmonic 62.936 118.630   # SOURCE3 1
-    angle_coeff @angle:sh-n3-ss harmonic 62.938 119.670   # SOURCE3 1
-    angle_coeff @angle:s-n3-s harmonic 58.040 131.360   # SOURCE3 1
-    angle_coeff @angle:ss-n3-ss harmonic 63.249 119.570   # SOURCE3 1
-    angle_coeff @angle:br-n4-br harmonic 65.719 114.820   # SOURCE3 1
-    angle_coeff @angle:br-n4-hn harmonic 41.251 108.440   # SOURCE3 7 0.5630
-    angle_coeff @angle:c1-n4-c1 harmonic 67.454 113.870   # SOURCE3 1
-    angle_coeff @angle:c1-n4-hn harmonic 48.997 110.190   # SOURCE3 7 1.0847
-    angle_coeff @angle:c2-n4-c2 harmonic 63.556 112.580   # SOURCE3 1
-    angle_coeff @angle:c2-n4-c3 harmonic 64.050 110.960   # SOURCE4 13 2.4632
-    angle_coeff @angle:c2-n4-hn harmonic 46.094 110.370   # SOURCE3_SOURCE5 39 1.1227
-    angle_coeff @angle:c3-n4-c3 harmonic 64.460 109.660   # SOURCE3_SOURCE5 2931 1.1695
-    angle_coeff @angle:c3-n4-ca harmonic 64.770 110.530   # SOURCE4_SOURCE5 127 1.4968
-    angle_coeff @angle:c3-n4-cc harmonic 64.438 111.040   # SOURCE4_SOURCE5 18 1.4876
-    angle_coeff @angle:c3-n4-cl harmonic 71.792 108.040   # SOURCE3 3
-    angle_coeff @angle:c3-n4-hn harmonic 46.193 110.110   # SOURCE3 100 1.3136
-    angle_coeff @angle:c3-n4-n3 harmonic 83.568 107.700   # SOURCE3_SOURCE5 11 1.5498
-    angle_coeff @angle:c3-n4-n4 harmonic 79.845 114.070   # SOURCE3 4
-    angle_coeff @angle:c3-n4-n harmonic 82.738 109.740   # SOURCE4_SOURCE5 17 2.0520
-    angle_coeff @angle:c3-n4-nh harmonic 81.141 111.730   # SOURCE3 1
-    angle_coeff @angle:c3-n4-no harmonic 81.756 109.080   # SOURCE3 1
-    angle_coeff @angle:c3-n4-o harmonic 84.145 110.520   # SOURCE3_SOURCE5 7 0.8910
-    angle_coeff @angle:c3-n4-oh harmonic 82.047 113.730   # SOURCE3 1
-    angle_coeff @angle:c3-n4-os harmonic 83.903 107.420   # SOURCE3 3 3.5920
-    angle_coeff @angle:c3-n4-p2 harmonic 74.897 112.520   # SOURCE3 1
-    angle_coeff @angle:c3-n4-p3 harmonic 77.458 110.730   # SOURCE3 3 2.1084
-    angle_coeff @angle:c3-n4-p5 harmonic 78.172 113.220   # SOURCE3 3 0.4021
-    angle_coeff @angle:c3-n4-s4 harmonic 58.766 108.230   # SOURCE3 3 0.4195
-    angle_coeff @angle:c3-n4-s6 harmonic 59.297 111.560   # SOURCE3 3 1.8851
-    angle_coeff @angle:c3-n4-s harmonic 60.776 113.550   # SOURCE3 1
-    angle_coeff @angle:c3-n4-sh harmonic 60.690 115.810   # SOURCE3 1
-    angle_coeff @angle:c3-n4-ss harmonic 61.231 113.680   # SOURCE3 3 1.1405
-    angle_coeff @angle:ca-n4-ca harmonic 64.228 114.480   # SOURCE3 1
-    angle_coeff @angle:ca-n4-hn harmonic 46.901 110.500   # SOURCE3_SOURCE5 23 1.4863
-    angle_coeff @angle:c-n4-c harmonic 63.305 108.610   # SOURCE3 1
-    angle_coeff @angle:c-n4-hn harmonic 44.970 111.120   # SOURCE3_SOURCE5 17 0.9627
-    angle_coeff @angle:cl-n4-cl harmonic 79.101 114.910   # SOURCE3 1
-    angle_coeff @angle:cl-n4-hn harmonic 48.065 108.870   # SOURCE3 7 0.7719
-    angle_coeff @angle:f-n4-f harmonic 120.491 109.050   # SOURCE3 1
-    angle_coeff @angle:f-n4-hn harmonic 67.122 108.390   # SOURCE3 4
-    angle_coeff @angle:hn-n4-hn harmonic 40.020 108.300   # SOURCE3_SOURCE5 588 1.8224
-    angle_coeff @angle:hn-n4-i harmonic 37.762 108.720   # SOURCE3 7 1.2717
-    angle_coeff @angle:hn-n4-n1 harmonic 63.803 109.390   # HF/6-31G* 1
-    angle_coeff @angle:hn-n4-n2 harmonic 52.071 109.680   # SOURCE3 19 0.6266
-    angle_coeff @angle:hn-n4-n3 harmonic 60.801 110.400   # SOURCE3 11 0.7307
-    angle_coeff @angle:hn-n4-n4 harmonic 59.235 108.660   # SOURCE3 18 1.2967
-    angle_coeff @angle:hn-n4-n harmonic 61.091 109.080   # SOURCE3 13 1.6047
-    angle_coeff @angle:hn-n4-na harmonic 60.973 109.090   # SOURCE3_SOURCE5 31 1.0459
-    angle_coeff @angle:hn-n4-nh harmonic 59.568 109.920   # SOURCE3 12 0.7304
-    angle_coeff @angle:hn-n4-no harmonic 60.590 104.380   # SOURCE3 2
-    angle_coeff @angle:hn-n4-o harmonic 63.200 111.350   # SOURCE3_SOURCE5 11 1.4866
-    angle_coeff @angle:hn-n4-oh harmonic 62.612 108.090   # SOURCE3 6 1.6728
-    angle_coeff @angle:hn-n4-os harmonic 61.427 109.390   # SOURCE3 10 1.4403
-    angle_coeff @angle:hn-n4-p2 harmonic 48.678 110.500   # SOURCE3 25 1.0664
-    angle_coeff @angle:hn-n4-p3 harmonic 50.742 109.890   # SOURCE3 10 2.3870
-    angle_coeff @angle:hn-n4-p4 harmonic 48.617 111.330   # SOURCE3 3
-    angle_coeff @angle:hn-n4-p5 harmonic 52.339 110.000   # SOURCE3 10 1.0282
-    angle_coeff @angle:hn-n4-py harmonic 48.319 117.890   # SOURCE3 8
-    angle_coeff @angle:hn-n4-s4 harmonic 37.298 110.100   # SOURCE3 6 0.8471
-    angle_coeff @angle:hn-n4-s harmonic 41.320 106.890   # SOURCE3 6 1.0775
-    angle_coeff @angle:hn-n4-s6 harmonic 38.875 108.940   # SOURCE3 10 0.5715
-    angle_coeff @angle:hn-n4-sh harmonic 41.549 108.560   # SOURCE3 6 0.8535
-    angle_coeff @angle:hn-n4-ss harmonic 41.406 109.170   # SOURCE3 10 0.8455
-    angle_coeff @angle:i-n4-i harmonic 64.315 118.490   # SOURCE3 1
-    angle_coeff @angle:n1-n4-n1 harmonic 111.792 110.670   # HF/6-31G* 1
-    angle_coeff @angle:n2-n4-n2 harmonic 91.394 108.640   # SOURCE3 1
-    angle_coeff @angle:n3-n4-n3 harmonic 106.128 111.070   # SOURCE3 1
-    angle_coeff @angle:n4-n4-n4 harmonic 100.290 115.490   # SOURCE3 1
-    angle_coeff @angle:na-n4-na harmonic 101.917 119.600   # SOURCE3 1
-    angle_coeff @angle:nh-n4-nh harmonic 104.319 109.380   # SOURCE3 1
-    angle_coeff @angle:n-n4-n harmonic 102.552 118.620   # SOURCE3 1
-    angle_coeff @angle:oh-n4-oh harmonic 109.836 108.190   # SOURCE3 1
-    angle_coeff @angle:o-n4-o harmonic 106.848 120.970   # SOURCE3 1
-    angle_coeff @angle:os-n4-os harmonic 110.159 104.400   # SOURCE3 1
-    angle_coeff @angle:p2-n4-p2 harmonic 94.721 113.910   # SOURCE3 2
-    angle_coeff @angle:p3-n4-p3 harmonic 94.786 121.380   # SOURCE3 1
-    angle_coeff @angle:p5-n4-p5 harmonic 103.704 107.020   # SOURCE3 1
-    angle_coeff @angle:py-n4-py harmonic 123.558 69.790   # SOURCE3 2
-    angle_coeff @angle:s4-n4-s4 harmonic 56.264 115.430   # SOURCE3 1
-    angle_coeff @angle:s6-n4-s6 harmonic 59.515 109.510   # SOURCE3 1
-    angle_coeff @angle:sh-n4-sh harmonic 62.034 112.590   # SOURCE3 1
-    angle_coeff @angle:s-n4-s harmonic 58.304 124.550   # SOURCE3 1
-    angle_coeff @angle:ss-n4-ss harmonic 62.955 109.200   # SOURCE3 1
-    angle_coeff @angle:br-na-br harmonic 61.086 123.000   # SOURCE3 1
-    angle_coeff @angle:br-na-c2 harmonic 64.788 100.480   # SOURCE3 2 1.0536
-    angle_coeff @angle:br-na-ca harmonic 58.177 124.810   # SOURCE3 1
-    angle_coeff @angle:br-na-cc harmonic 58.230 124.620   # SOURCE3 3 0.5348
-    angle_coeff @angle:br-na-cd harmonic 58.230 124.620   # SOURCE3 3
-    angle_coeff @angle:br-na-nc harmonic 74.547 119.420   # SOURCE3 4 1.6703
-    angle_coeff @angle:br-na-nd harmonic 74.550 119.420   # SOURCE3 4
-    angle_coeff @angle:br-na-os harmonic 79.164 104.990   # SOURCE3 1
-    angle_coeff @angle:br-na-p2 harmonic 78.377 121.010   # SOURCE3 1
-    angle_coeff @angle:br-na-pc harmonic 78.871 120.260   # SOURCE3 3 2.1456
-    angle_coeff @angle:br-na-pd harmonic 78.871 120.260   # SOURCE3 3
-    angle_coeff @angle:br-na-ss harmonic 63.599 112.280   # SOURCE3 1
-    angle_coeff @angle:c1-na-c1 harmonic 69.174 117.200   # SOURCE3 1
-    angle_coeff @angle:c1-na-c2 harmonic 65.944 125.200   # SOURCE3 1
-    angle_coeff @angle:c1-na-ca harmonic 67.645 120.570   # SOURCE3 1
-    angle_coeff @angle:c1-na-cc harmonic 67.523 121.350   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-cd harmonic 67.523 121.350   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-nc harmonic 85.715 120.240   # SOURCE3 4 1.6849
-    angle_coeff @angle:c1-na-nd harmonic 85.768 120.240   # SOURCE3 4
-    angle_coeff @angle:c1-na-os harmonic 87.875 106.960   # SOURCE3 2
-    angle_coeff @angle:c1-na-p2 harmonic 79.771 122.250   # SOURCE3 1
-    angle_coeff @angle:c1-na-pc harmonic 80.652 121.480   # SOURCE3 3 2.1681
-    angle_coeff @angle:c1-na-pd harmonic 80.652 121.480   # SOURCE3 3
-    angle_coeff @angle:c1-na-ss harmonic 63.670 118.300   # SOURCE3 1
-    angle_coeff @angle:c2-na-c2 harmonic 69.273 110.370   # SOURCE3 6 0.5121
-    angle_coeff @angle:c2-na-c3 harmonic 65.723 117.200   # SOURCE3 2
-    angle_coeff @angle:c2-na-ca harmonic 65.505 124.970   # SOURCE4_SOURCE5 19 0.9360
-    angle_coeff @angle:c2-na-cc harmonic 65.181 126.550   # SOURCE3_SOURCE5 47 1.6996
-    angle_coeff @angle:c2-na-cd harmonic 65.181 126.550   # SOURCE3_SOURCE5 47 1.6996
-    angle_coeff @angle:c2-na-cl harmonic 73.039 101.010   # SOURCE3 2 1.5799
-    angle_coeff @angle:c2-na-f harmonic 90.731 103.110   # SOURCE3 1
-    angle_coeff @angle:c2-na-hn harmonic 47.660 119.280   # SOURCE3 14 6.6027
-    angle_coeff @angle:c2-na-i harmonic 62.480 106.740   # SOURCE3 1
-    angle_coeff @angle:c2-na-n1 harmonic 83.043 124.810   # HF/6-31G* 1
-    angle_coeff @angle:c2-na-n2 harmonic 82.486 125.000   # SOURCE3 1
-    angle_coeff @angle:c2-na-n3 harmonic 81.036 124.800   # SOURCE3 1
-    angle_coeff @angle:c2-na-n4 harmonic 81.740 121.320   # SOURCE3 1
-    angle_coeff @angle:c2-na-n harmonic 81.447 124.700   # SOURCE3 1
-    angle_coeff @angle:c2-na-na harmonic 81.658 124.600   # SOURCE3 1
-    angle_coeff @angle:c2-na-nc harmonic 84.246 120.800   # CORR_SOURCE5 5 1.0225
-    angle_coeff @angle:c2-na-nd harmonic 84.294 120.800   # CORR_SOURCE5 5 1.0225
-    angle_coeff @angle:c2-na-nh harmonic 81.563 124.980   # SOURCE3 1
-    angle_coeff @angle:c2-na-no harmonic 80.798 124.200   # SOURCE3 1
-    angle_coeff @angle:c2-na-o harmonic 85.559 125.900   # SOURCE3 1
-    angle_coeff @angle:c2-na-oh harmonic 82.136 123.900   # SOURCE3 1
-    angle_coeff @angle:c2-na-os harmonic 85.429 110.330   # SOURCE3 4 3.2172
-    angle_coeff @angle:c2-na-p2 harmonic 79.329 122.140   # SOURCE3 1
-    angle_coeff @angle:c2-na-p3 harmonic 77.626 126.100   # SOURCE3 1
-    angle_coeff @angle:c2-na-p4 harmonic 84.849 125.000   # SOURCE3 1
-    angle_coeff @angle:c2-na-p5 harmonic 79.565 125.100   # SOURCE3 1
-    angle_coeff @angle:c2-na-pc harmonic 80.116 121.560   # SOURCE3 3 1.6252
-    angle_coeff @angle:c2-na-pd harmonic 80.116 121.560   # SOURCE3 3
-    angle_coeff @angle:c2-na-s4 harmonic 59.943 124.900   # SOURCE3 1
-    angle_coeff @angle:c2-na-s6 harmonic 61.964 124.400   # SOURCE3 1
-    angle_coeff @angle:c2-na-s harmonic 60.479 125.800   # SOURCE3 1
-    angle_coeff @angle:c2-na-sh harmonic 61.837 125.100   # SOURCE3 1
-    angle_coeff @angle:c2-na-ss harmonic 64.023 115.530   # SOURCE3 5 1.4036
-    angle_coeff @angle:c3-na-c3 harmonic 62.214 125.590   # SOURCE3 1
-    angle_coeff @angle:c3-na-ca harmonic 64.155 124.360   # SOURCE3 5 4.2557
-    angle_coeff @angle:c3-na-cc harmonic 63.695 126.460   # SOURCE3_SOURCE5 2025 1.8293
-    angle_coeff @angle:c3-na-cd harmonic 63.695 126.460   # SOURCE3_SOURCE5 2025 1.8293
-    angle_coeff @angle:c3-na-cp harmonic 65.414 119.620   # SOURCE4_SOURCE5 17 0.4924
-    angle_coeff @angle:c3-na-n2 harmonic 82.460 119.240   # SOURCE4_SOURCE5 15 0.8410
-    angle_coeff @angle:c3-na-n harmonic 83.711 112.880   # SOURCE4_SOURCE5 34 0.6363
-    angle_coeff @angle:c3-na-nc harmonic 82.430 120.180   # SOURCE3_SOURCE5 266 0.9487
-    angle_coeff @angle:c3-na-nd harmonic 82.472 120.180   # SOURCE3_SOURCE5 266 0.9487
-    angle_coeff @angle:c3-na-os harmonic 86.002 104.390   # SOURCE3 3 1.2017
-    angle_coeff @angle:c3-na-p2 harmonic 78.161 123.120   # SOURCE3 1
-    angle_coeff @angle:c3-na-pc harmonic 79.034 122.110   # SOURCE3 3 2.8504
-    angle_coeff @angle:c3-na-pd harmonic 79.034 122.110   # SOURCE3 3
-    angle_coeff @angle:c3-na-sh harmonic 65.096 110.280   # SOURCE3 1
-    angle_coeff @angle:c3-na-ss harmonic 64.618 110.870   # SOURCE3 3 0.8260
-    angle_coeff @angle:ca-na-ca harmonic 67.261 120.050   # SOURCE4_SOURCE5 899 1.7177
-    angle_coeff @angle:ca-na-cc harmonic 69.377 113.150   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cd harmonic 69.377 113.150   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cl harmonic 65.846 124.790   # SOURCE3 1
-    angle_coeff @angle:ca-na-cp harmonic 67.035 120.860   # SOURCE4_SOURCE5 58 1.3836
-    angle_coeff @angle:ca-na-cx harmonic 64.141 124.590   # SOURCE4_SOURCE5 51 1.7589
-    angle_coeff @angle:ca-na-f harmonic 85.915 116.400   # SOURCE3 1
-    angle_coeff @angle:ca-na-hn harmonic 46.979 125.540   # SOURCE4_SOURCE5 1396 1.1217
-    angle_coeff @angle:ca-na-i harmonic 58.530 121.620   # SOURCE3 1
-    angle_coeff @angle:ca-na-n2 harmonic 85.072 119.070   # SOURCE4_SOURCE5 19 2.0667
-    angle_coeff @angle:ca-na-n4 harmonic 82.602 120.190   # SOURCE3 1
-    angle_coeff @angle:ca-na-n harmonic 82.849 122.000   # SOURCE3 1
-    angle_coeff @angle:ca-na-na harmonic 82.443 123.760   # SOURCE3 1
-    angle_coeff @angle:ca-na-nb harmonic 84.426 122.640   # SOURCE4_SOURCE5 30 1.1363
-    angle_coeff @angle:ca-na-nc harmonic 85.867 117.850   # SOURCE3 6 3.6536
-    angle_coeff @angle:ca-na-nd harmonic 85.918 117.850   # SOURCE3 6
-    angle_coeff @angle:ca-na-nh harmonic 82.258 124.410   # SOURCE4_SOURCE5 15 1.3695
-    angle_coeff @angle:ca-na-o harmonic 88.288 120.170   # SOURCE4_SOURCE5 161 1.3927
-    angle_coeff @angle:ca-na-oh harmonic 83.969 120.050   # SOURCE3_SOURCE5 6 2.2969
-    angle_coeff @angle:ca-na-os harmonic 86.259 109.460   # SOURCE3 1
-    angle_coeff @angle:ca-na-p2 harmonic 78.367 125.850   # SOURCE3 1
-    angle_coeff @angle:ca-na-p3 harmonic 78.367 124.380   # SOURCE3 1
-    angle_coeff @angle:ca-na-p4 harmonic 85.239 124.970   # SOURCE3 1
-    angle_coeff @angle:ca-na-p5 harmonic 80.389 123.300   # SOURCE3 1
-    angle_coeff @angle:ca-na-pc harmonic 80.162 122.130   # SOURCE3 3 2.2393
-    angle_coeff @angle:ca-na-pd harmonic 80.162 122.130   # SOURCE3 3
-    angle_coeff @angle:ca-na-py harmonic 75.307 140.880   # SOURCE3 2
-    angle_coeff @angle:ca-na-s4 harmonic 62.021 117.230   # SOURCE3 1
-    angle_coeff @angle:ca-na-s6 harmonic 63.097 120.690   # SOURCE3 1
-    angle_coeff @angle:ca-na-s harmonic 60.676 125.640   # SOURCE3 1
-    angle_coeff @angle:ca-na-sh harmonic 61.938 125.440   # SOURCE3 1
-    angle_coeff @angle:ca-na-ss harmonic 60.549 129.920   # SOURCE4_SOURCE5 17 0.1432
-    angle_coeff @angle:cc-na-cc harmonic 70.492 109.900   # SOURCE3 109 1.5547
-    angle_coeff @angle:cc-na-cd harmonic 65.316 128.010   # SOURCE3 1
-    angle_coeff @angle:cc-na-ce harmonic 64.694 126.610   # SOURCE4_SOURCE5 16 0.5158
-    angle_coeff @angle:cc-na-cl harmonic 65.922 124.610   # SOURCE3 3 0.5208
-    angle_coeff @angle:cc-na-f harmonic 85.431 118.030   # SOURCE3 4 0.3081
-    angle_coeff @angle:cc-na-hn harmonic 47.101 125.500   # CORR_SOURCE5 1758 1.2247
-    angle_coeff @angle:cc-na-i harmonic 57.570 125.700   # SOURCE3 6 0.7821
-    angle_coeff @angle:cc-na-n2 harmonic 84.478 121.090   # SOURCE3_SOURCE5 21 1.2340
-    angle_coeff @angle:cc-na-n4 harmonic 82.458 120.910   # SOURCE3_SOURCE5 16 2.5151
-    angle_coeff @angle:cc-na-n harmonic 87.346 110.050   # SOURCE3_SOURCE5 63 1.0193
-    angle_coeff @angle:cc-na-na harmonic 84.774 117.360   # SOURCE3_SOURCE5 38 0.6452
-    angle_coeff @angle:cc-na-nc harmonic 88.067 112.360   # SOURCE3_SOURCE5 209 2.0210
-    angle_coeff @angle:cc-na-nd harmonic 83.137 126.230   # CORR_SOURCE5 157 1.3576
-    angle_coeff @angle:cc-na-nh harmonic 82.640 123.590   # SOURCE3_SOURCE5 33 0.7437
-    angle_coeff @angle:cc-na-no harmonic 81.621 123.440   # SOURCE3_SOURCE5 15 0.5273
-    angle_coeff @angle:cc-na-o harmonic 86.644 125.210   # SOURCE3 10 0.0124
-    angle_coeff @angle:cc-na-oh harmonic 83.278 122.380   # SOURCE3 10 0.1570
-    angle_coeff @angle:cc-na-os harmonic 83.586 116.860   # CORR 48
-    angle_coeff @angle:cc-na-p2 harmonic 78.409 125.860   # SOURCE3 14 2.2993
-    angle_coeff @angle:cc-na-p3 harmonic 78.138 125.250   # SOURCE3 8 0.1998
-    angle_coeff @angle:cc-na-p4 harmonic 84.394 127.730   # SOURCE3 7 3.6077
-    angle_coeff @angle:cc-na-p5 harmonic 79.988 124.700   # SOURCE3 13 1.4225
-    angle_coeff @angle:cc-na-s4 harmonic 61.070 121.030   # SOURCE3 10 0.5589
-    angle_coeff @angle:cc-na-s6 harmonic 62.402 123.550   # SOURCE3_SOURCE5 18 0.8360
-    angle_coeff @angle:cc-na-s harmonic 60.705 125.660   # SOURCE3 8 0.1880
-    angle_coeff @angle:cc-na-sh harmonic 62.346 123.960   # SOURCE3 10 0.3424
-    angle_coeff @angle:cc-na-ss harmonic 62.745 121.130   # CORR_SOURCE5 13 0.6360
-    angle_coeff @angle:cd-na-cd harmonic 70.492 109.900   # SOURCE3 109 1.5547
-    angle_coeff @angle:cd-na-cl harmonic 65.922 124.610   # SOURCE3 3
-    angle_coeff @angle:cd-na-f harmonic 85.431 118.030   # SOURCE3 4 0.3081
-    angle_coeff @angle:cd-na-hn harmonic 47.101 125.500   # CORR_SOURCE5 1758 1.2247
-    angle_coeff @angle:cd-na-i harmonic 57.570 125.700   # SOURCE3 6 0.7821
-    angle_coeff @angle:cd-na-n2 harmonic 84.478 121.090   # SOURCE3_SOURCE5 21 1.2340
-    angle_coeff @angle:cd-na-n4 harmonic 82.458 120.910   # SOURCE3_SOURCE5 16 2.5151
-    angle_coeff @angle:cd-na-n harmonic 87.346 110.050   # SOURCE3_SOURCE5 63 1.0193
-    angle_coeff @angle:cd-na-na harmonic 84.774 117.360   # SOURCE3_SOURCE5 38 0.6452
-    angle_coeff @angle:cd-na-nc harmonic 83.088 126.230   # CORR_SOURCE5 157 1.3576
-    angle_coeff @angle:cd-na-nd harmonic 88.120 112.360   # SOURCE3_SOURCE5 209 2.0210
-    angle_coeff @angle:cd-na-nh harmonic 82.624 123.640   # SOURCE3_SOURCE5 34 0.8283
-    angle_coeff @angle:cd-na-no harmonic 81.621 123.440   # SOURCE3_SOURCE5 15 0.5273
-    angle_coeff @angle:cd-na-o harmonic 86.644 125.210   # SOURCE3 10 0.0124
-    angle_coeff @angle:cd-na-oh harmonic 83.278 122.380   # SOURCE3 10 0.1570
-    angle_coeff @angle:cd-na-os harmonic 83.586 116.860   # CORR 48
-    angle_coeff @angle:cd-na-p2 harmonic 78.409 125.860   # SOURCE3 14 2.2993
-    angle_coeff @angle:cd-na-p3 harmonic 78.138 125.250   # SOURCE3 8 0.1998
-    angle_coeff @angle:cd-na-p4 harmonic 84.394 127.730   # SOURCE3 7
-    angle_coeff @angle:cd-na-p5 harmonic 79.988 124.700   # SOURCE3 13 1.4225
-    angle_coeff @angle:cd-na-s4 harmonic 61.070 121.030   # SOURCE3 10 0.5589
-    angle_coeff @angle:cd-na-s6 harmonic 62.402 123.550   # SOURCE3_SOURCE5 18 0.8360
-    angle_coeff @angle:cd-na-s harmonic 60.705 125.660   # SOURCE3 8 0.1880
-    angle_coeff @angle:cd-na-sh harmonic 62.346 123.960   # SOURCE3 10 0.3424
-    angle_coeff @angle:cd-na-ss harmonic 62.745 121.130   # CORR_SOURCE5 13 0.6360
-    angle_coeff @angle:cl-na-cl harmonic 73.099 122.800   # SOURCE3 1
-    angle_coeff @angle:cl-na-nc harmonic 84.560 119.360   # SOURCE3 4 1.7128
-    angle_coeff @angle:cl-na-nd harmonic 84.574 119.360   # SOURCE3 4
-    angle_coeff @angle:cl-na-os harmonic 88.543 106.580   # SOURCE3 1
-    angle_coeff @angle:cl-na-p2 harmonic 86.459 121.290   # SOURCE3 1
-    angle_coeff @angle:cl-na-pc harmonic 87.107 120.510   # SOURCE3 3 2.1985
-    angle_coeff @angle:cl-na-pd harmonic 87.107 120.510   # SOURCE3 3
-    angle_coeff @angle:cl-na-ss harmonic 70.427 111.910   # SOURCE3 1
-    angle_coeff @angle:f-na-f harmonic 106.388 120.200   # SOURCE3 1
-    angle_coeff @angle:f-na-nc harmonic 107.856 118.050   # SOURCE3 4 1.7931
-    angle_coeff @angle:f-na-nd harmonic 107.917 118.050   # SOURCE3 4
-    angle_coeff @angle:f-na-os harmonic 111.494 103.860   # SOURCE3 1
-    angle_coeff @angle:f-na-p2 harmonic 101.527 119.950   # SOURCE3 1
-    angle_coeff @angle:f-na-pc harmonic 102.647 119.100   # SOURCE3 3 2.3967
-    angle_coeff @angle:f-na-pd harmonic 102.647 119.100   # SOURCE3 3
-    angle_coeff @angle:f-na-ss harmonic 83.972 108.010   # SOURCE3 1
-    angle_coeff @angle:hn-na-hn harmonic 39.315 116.800   # SOURCE3 1
-    angle_coeff @angle:hn-na-n harmonic 61.525 111.440   # SOURCE4_SOURCE5 14 1.2883
-    angle_coeff @angle:hn-na-nc harmonic 61.377 119.550   # SOURCE3_SOURCE5 196 1.0024
-    angle_coeff @angle:hn-na-nd harmonic 61.443 119.550   # SOURCE3_SOURCE5 196 1.0024
-    angle_coeff @angle:hn-na-os harmonic 62.765 102.120   # SOURCE3_SOURCE5 20 2.5614
-    angle_coeff @angle:hn-na-p2 harmonic 52.077 122.520   # SOURCE3 1
-    angle_coeff @angle:hn-na-pc harmonic 52.878 121.480   # SOURCE3 3 2.9355
-    angle_coeff @angle:hn-na-pd harmonic 52.878 121.480   # SOURCE3 3
-    angle_coeff @angle:hn-na-ss harmonic 42.530 113.950   # SOURCE3 1
-    angle_coeff @angle:i-na-i harmonic 63.587 124.200   # SOURCE3 1
-    angle_coeff @angle:i-na-nc harmonic 73.745 120.030   # SOURCE3 4 2.0032
-    angle_coeff @angle:i-na-nd harmonic 73.742 120.030   # SOURCE3 4
-    angle_coeff @angle:i-na-os harmonic 77.062 109.910   # SOURCE3 1
-    angle_coeff @angle:i-na-p2 harmonic 78.740 122.280   # SOURCE3 1
-    angle_coeff @angle:i-na-pc harmonic 79.219 121.400   # SOURCE3 3 2.4763
-    angle_coeff @angle:i-na-pd harmonic 79.219 121.400   # SOURCE3 3
-    angle_coeff @angle:i-na-ss harmonic 62.502 118.400   # SOURCE3 1
-    angle_coeff @angle:n2-na-n2 harmonic 108.256 116.710   # SOURCE3 1
-    angle_coeff @angle:n2-na-nc harmonic 107.238 119.960   # SOURCE3 4 4.5041
-    angle_coeff @angle:n2-na-nd harmonic 107.304 119.960   # SOURCE3 4
-    angle_coeff @angle:n2-na-os harmonic 107.573 111.530   # SOURCE3 1
-    angle_coeff @angle:n2-na-p2 harmonic 98.756 124.880   # SOURCE3 1
-    angle_coeff @angle:n2-na-pc harmonic 100.212 123.180   # SOURCE3 3 4.7947
-    angle_coeff @angle:n2-na-pd harmonic 100.212 123.180   # SOURCE3 3
-    angle_coeff @angle:n2-na-ss harmonic 77.611 124.640   # SOURCE3 1
-    angle_coeff @angle:n3-na-n3 harmonic 101.150 124.000   # SOURCE3 1
-    angle_coeff @angle:n4-na-n4 harmonic 105.460 111.700   # SOURCE3 1
-    angle_coeff @angle:n4-na-nc harmonic 106.051 116.440   # SOURCE3 4 3.6604
-    angle_coeff @angle:n4-na-nd harmonic 106.108 116.440   # SOURCE3 4
-    angle_coeff @angle:n4-na-os harmonic 109.494 102.970   # SOURCE3 1
-    angle_coeff @angle:n4-na-p2 harmonic 98.207 123.560   # SOURCE3 1
-    angle_coeff @angle:n4-na-pc harmonic 99.557 121.980   # SOURCE3 3 4.4884
-    angle_coeff @angle:n4-na-pd harmonic 99.557 121.980   # SOURCE3 3
-    angle_coeff @angle:na-na-na harmonic 102.688 123.600   # SOURCE3 1
-    angle_coeff @angle:na-na-nc harmonic 106.027 119.640   # SOURCE3 4 1.6920
-    angle_coeff @angle:na-na-nd harmonic 106.088 119.640   # SOURCE3 4
-    angle_coeff @angle:na-na-os harmonic 107.416 109.470   # SOURCE3 1
-    angle_coeff @angle:na-na-p2 harmonic 99.520 121.720   # SOURCE3 1
-    angle_coeff @angle:na-na-pc harmonic 100.604 120.910   # SOURCE3 3 2.3033
-    angle_coeff @angle:na-na-pd harmonic 100.604 120.910   # SOURCE3 3
-    angle_coeff @angle:na-na-ss harmonic 79.845 116.500   # SOURCE3 1
-    angle_coeff @angle:nc-na-nc harmonic 109.391 116.300   # SOURCE3_SOURCE5 57 1.3191
-    angle_coeff @angle:nc-na-nd harmonic 106.540 122.760   # SOURCE4_SOURCE5 12 0.1496
-    angle_coeff @angle:nc-na-nh harmonic 105.667 120.550   # SOURCE3 8 1.1436
-    angle_coeff @angle:nc-na-no harmonic 104.829 119.210   # SOURCE3_SOURCE5 9 1.2751
-    angle_coeff @angle:nc-na-o harmonic 110.789 122.790   # SOURCE3 6 1.3154
-    angle_coeff @angle:nc-na-oh harmonic 106.562 119.220   # SOURCE3 4 1.7201
-    angle_coeff @angle:nc-na-os harmonic 104.244 119.650   # SOURCE3 4 1.5019
-    angle_coeff @angle:nc-na-p2 harmonic 100.917 119.990   # SOURCE3 4 3.6009
-    angle_coeff @angle:nc-na-p3 harmonic 100.275 120.070   # SOURCE3 4 3.7188
-    angle_coeff @angle:nc-na-p4 harmonic 109.789 119.770   # SOURCE3 3 0.3747
-    angle_coeff @angle:nc-na-p5 harmonic 102.963 118.950   # SOURCE3 4 3.1194
-    angle_coeff @angle:nc-na-pc harmonic 102.284 118.660   # SOURCE3 27 1.5082
-    angle_coeff @angle:nc-na-s4 harmonic 77.292 119.200   # SOURCE3 4 2.3841
-    angle_coeff @angle:nc-na-s6 harmonic 79.850 119.240   # SOURCE3 4 2.2262
-    angle_coeff @angle:nc-na-s harmonic 77.325 122.260   # SOURCE3 4 0.9173
-    angle_coeff @angle:nc-na-sh harmonic 79.494 120.500   # SOURCE3 4 1.5016
-    angle_coeff @angle:nc-na-ss harmonic 79.073 120.500   # SOURCE3 4 1.5615
-    angle_coeff @angle:nd-na-nd harmonic 109.528 116.300   # SOURCE3_SOURCE5 57 1.3191
-    angle_coeff @angle:nd-na-nh harmonic 105.728 120.550   # SOURCE3 8
-    angle_coeff @angle:nd-na-no harmonic 104.885 119.210   # SOURCE3_SOURCE5 5 1.0113
-    angle_coeff @angle:nd-na-o harmonic 110.874 122.790   # SOURCE3 6
-    angle_coeff @angle:nd-na-oh harmonic 106.624 119.220   # SOURCE3 4
-    angle_coeff @angle:nd-na-os harmonic 104.299 119.650   # SOURCE3 4
-    angle_coeff @angle:nd-na-p2 harmonic 100.941 119.990   # SOURCE3 4
-    angle_coeff @angle:nd-na-p3 harmonic 100.297 120.070   # SOURCE3 4
-    angle_coeff @angle:nd-na-p4 harmonic 109.833 119.770   # SOURCE3 3
-    angle_coeff @angle:nd-na-p5 harmonic 102.991 118.950   # SOURCE3 4
-    angle_coeff @angle:nd-na-pd harmonic 102.309 118.660   # SOURCE3 27
-    angle_coeff @angle:nd-na-s4 harmonic 77.307 119.200   # SOURCE3 4
-    angle_coeff @angle:nd-na-s6 harmonic 79.870 119.240   # SOURCE3 4
-    angle_coeff @angle:nd-na-s harmonic 77.342 122.260   # SOURCE3 4
-    angle_coeff @angle:nd-na-sh harmonic 79.514 120.500   # SOURCE3 4
-    angle_coeff @angle:nd-na-ss harmonic 79.092 120.500   # SOURCE3 4
-    angle_coeff @angle:nh-na-nh harmonic 102.761 123.600   # SOURCE3 1
-    angle_coeff @angle:nh-na-os harmonic 106.530 111.370   # SOURCE3 1
-    angle_coeff @angle:nh-na-p2 harmonic 99.889 120.860   # SOURCE3 1
-    angle_coeff @angle:nh-na-pc harmonic 100.842 120.380   # SOURCE3 6 1.3513
-    angle_coeff @angle:nh-na-pd harmonic 100.842 120.380   # SOURCE3 6
-    angle_coeff @angle:nh-na-ss harmonic 81.320 112.350   # SOURCE3 2 5.2951
-    angle_coeff @angle:n-na-n harmonic 102.160 123.800   # SOURCE3 1
-    angle_coeff @angle:n-na-nc harmonic 105.685 119.850   # SOURCE3 4 1.6156
-    angle_coeff @angle:n-na-nd harmonic 105.745 119.850   # SOURCE3 4
-    angle_coeff @angle:no-na-no harmonic 100.609 122.800   # SOURCE3 1
-    angle_coeff @angle:no-na-os harmonic 107.653 106.550   # SOURCE3 1
-    angle_coeff @angle:no-na-pc harmonic 100.336 120.110   # SOURCE3 3 2.0821
-    angle_coeff @angle:no-na-pd harmonic 100.336 120.110   # SOURCE3 3
-    angle_coeff @angle:n-na-os harmonic 109.608 104.710   # SOURCE3 1
-    angle_coeff @angle:no-na-ss harmonic 79.903 114.950   # SOURCE3 1
-    angle_coeff @angle:n-na-p2 harmonic 99.572 121.350   # SOURCE3 1
-    angle_coeff @angle:n-na-pc harmonic 100.611 120.640   # SOURCE3 3 2.0168
-    angle_coeff @angle:n-na-pd harmonic 100.611 120.640   # SOURCE3 3
-    angle_coeff @angle:n-na-ss harmonic 79.899 116.100   # SOURCE3 1
-    angle_coeff @angle:oh-na-oh harmonic 103.905 122.200   # SOURCE3 1
-    angle_coeff @angle:oh-na-p2 harmonic 100.050 120.760   # SOURCE3 1
-    angle_coeff @angle:oh-na-pc harmonic 101.133 119.990   # SOURCE3 3 2.1734
-    angle_coeff @angle:oh-na-pd harmonic 101.133 119.990   # SOURCE3 3
-    angle_coeff @angle:oh-na-ss harmonic 81.173 113.040   # SOURCE3 1
-    angle_coeff @angle:o-na-o harmonic 114.875 126.200   # SOURCE3 1
-    angle_coeff @angle:o-na-os harmonic 108.116 118.780   # SOURCE3_SOURCE5 6 0.4047
-    angle_coeff @angle:o-na-p2 harmonic 100.973 122.800   # SOURCE3 1
-    angle_coeff @angle:o-na-pc harmonic 102.067 122.340   # SOURCE3 3 1.2908
-    angle_coeff @angle:o-na-pd harmonic 102.067 122.340   # SOURCE3 3
-    angle_coeff @angle:os-na-os harmonic 108.379 104.450   # SOURCE3 2 0.0983
-    angle_coeff @angle:os-na-p2 harmonic 100.391 117.860   # SOURCE3 1
-    angle_coeff @angle:os-na-p3 harmonic 105.930 104.700   # SOURCE3 1
-    angle_coeff @angle:os-na-p5 harmonic 104.736 111.410   # SOURCE3 1
-    angle_coeff @angle:os-na-pc harmonic 100.242 119.910   # SOURCE3 3 1.9002
-    angle_coeff @angle:os-na-pd harmonic 100.242 119.910   # SOURCE3 3
-    angle_coeff @angle:os-na-s4 harmonic 81.006 105.880   # SOURCE3 2
-    angle_coeff @angle:os-na-s6 harmonic 81.137 112.000   # SOURCE3 2
-    angle_coeff @angle:os-na-ss harmonic 81.670 109.640   # SOURCE3 3 4.1395
-    angle_coeff @angle:p2-na-p2 harmonic 102.084 120.910   # SOURCE3 1
-    angle_coeff @angle:p2-na-p3 harmonic 100.105 124.800   # SOURCE3 1
-    angle_coeff @angle:p2-na-p5 harmonic 101.778 123.990   # SOURCE3 1
-    angle_coeff @angle:p2-na-pc harmonic 102.658 120.720   # SOURCE3 3 0.2407
-    angle_coeff @angle:p2-na-pd harmonic 102.658 120.720   # SOURCE3 3
-    angle_coeff @angle:p2-na-s4 harmonic 78.032 122.470   # SOURCE3 1
-    angle_coeff @angle:p2-na-s6 harmonic 79.617 122.500   # SOURCE3 1
-    angle_coeff @angle:p2-na-s harmonic 78.874 121.850   # SOURCE3 1
-    angle_coeff @angle:p2-na-sh harmonic 79.900 121.750   # SOURCE3 1
-    angle_coeff @angle:p2-na-ss harmonic 79.600 121.880   # SOURCE3 1
-    angle_coeff @angle:p3-na-p3 harmonic 99.027 126.600   # SOURCE3 1
-    angle_coeff @angle:p3-na-pc harmonic 101.182 123.320   # SOURCE3 3 4.1781
-    angle_coeff @angle:p3-na-pd harmonic 101.182 123.320   # SOURCE3 3
-    angle_coeff @angle:p5-na-p5 harmonic 102.554 124.600   # SOURCE3 1
-    angle_coeff @angle:p5-na-pc harmonic 102.835 122.690   # SOURCE3 3 3.6738
-    angle_coeff @angle:p5-na-pd harmonic 102.835 122.690   # SOURCE3 3
-    angle_coeff @angle:p5-na-ss harmonic 81.516 118.520   # SOURCE3 1
-    angle_coeff @angle:pc-na-pc harmonic 103.141 120.780   # SOURCE3 27 1.6457
-    angle_coeff @angle:pc-na-s4 harmonic 78.694 121.510   # SOURCE3 3 2.7242
-    angle_coeff @angle:pc-na-s6 harmonic 80.329 121.550   # SOURCE3 3 2.7065
-    angle_coeff @angle:pc-na-s harmonic 79.371 121.470   # SOURCE3 3 1.0668
-    angle_coeff @angle:pc-na-sh harmonic 80.524 121.080   # SOURCE3 3 1.8942
-    angle_coeff @angle:pc-na-ss harmonic 80.219 121.200   # SOURCE3 3 1.9295
-    angle_coeff @angle:pd-na-pd harmonic 103.141 120.780   # SOURCE3 27
-    angle_coeff @angle:pd-na-s4 harmonic 78.694 121.510   # SOURCE3 3
-    angle_coeff @angle:pd-na-s6 harmonic 80.329 121.550   # SOURCE3 3
-    angle_coeff @angle:pd-na-s harmonic 79.371 121.470   # SOURCE3 3
-    angle_coeff @angle:pd-na-sh harmonic 80.524 121.080   # SOURCE3 3
-    angle_coeff @angle:pd-na-ss harmonic 80.219 121.200   # SOURCE3 3
-    angle_coeff @angle:py-na-py harmonic 129.638 78.250   # SOURCE3 1
-    angle_coeff @angle:s4-na-s4 harmonic 59.656 124.200   # SOURCE3 1
-    angle_coeff @angle:s4-na-s6 harmonic 63.782 112.860   # SOURCE3 1
-    angle_coeff @angle:s4-na-ss harmonic 63.885 111.920   # SOURCE3 1
-    angle_coeff @angle:s6-na-s6 harmonic 62.342 123.200   # SOURCE3 1
-    angle_coeff @angle:s6-na-ss harmonic 63.225 119.100   # SOURCE3 1
-    angle_coeff @angle:sh-na-sh harmonic 62.052 124.600   # SOURCE3 1
-    angle_coeff @angle:sh-na-ss harmonic 63.339 118.790   # SOURCE3 1
-    angle_coeff @angle:s-na-s harmonic 60.168 126.000   # SOURCE3 1
-    angle_coeff @angle:s-na-ss harmonic 64.260 112.490   # SOURCE3 1
-    angle_coeff @angle:ss-na-ss harmonic 64.658 113.240   # SOURCE3 2 6.6084
-    angle_coeff @angle:sy-na-sy harmonic 62.187 123.200   # SOURCE3 1
-    angle_coeff @angle:ca-nb-ca harmonic 70.356 117.220   # SOURCE3_SOURCE5 3343 1.0306
-    angle_coeff @angle:ca-nb-cp harmonic 70.116 118.050   # SOURCE4_SOURCE5 160 0.7542
-    angle_coeff @angle:ca-nb-cq harmonic 70.116 118.050   # SOURCE4_SOURCE5 102 0.7384
-    angle_coeff @angle:ca-nb-nb harmonic 87.237 120.050   # SOURCE3_SOURCE5 159 0.6095
-    angle_coeff @angle:cp-nb-nb harmonic 86.918 120.960   # SOURCE4_SOURCE5 32 0.5601
-    angle_coeff @angle:nb-nb-nb harmonic 109.020 121.040   # SOURCE3 1
-    angle_coeff @angle:br-n-br harmonic 67.176 116.200   # SOURCE3 1
-    angle_coeff @angle:br-n-c harmonic 62.729 121.250   # SOURCE3_SOURCE5 10 1.6266
-    angle_coeff @angle:br-n-ca harmonic 63.323 118.190   # SOURCE3 1
-    angle_coeff @angle:br-n-cc harmonic 63.525 118.190   # SOURCE3 1
-    angle_coeff @angle:br-n-cd harmonic 63.525 118.190   # SOURCE3 1
-    angle_coeff @angle:c1-n-c1 harmonic 75.677 102.690   # SOURCE3 1
-    angle_coeff @angle:c1-n-ca harmonic 68.108 118.880   # SOURCE3 1
-    angle_coeff @angle:c1-n-cc harmonic 68.972 118.880   # SOURCE3 1
-    angle_coeff @angle:c1-n-cd harmonic 68.972 118.880   # SOURCE3 1
-    angle_coeff @angle:c2-n-c2 harmonic 67.455 116.750   # SOURCE3 1
-    angle_coeff @angle:c2-n-c3 harmonic 64.992 120.100   # SOURCE4_SOURCE5 62 2.3796
-    angle_coeff @angle:c2-n-ca harmonic 67.208 116.540   # SOURCE3 1
-    angle_coeff @angle:c2-n-cc harmonic 67.963 116.540   # SOURCE3 1
-    angle_coeff @angle:c2-n-cd harmonic 67.963 116.540   # SOURCE3 1
-    angle_coeff @angle:c2-n-hn harmonic 47.988 117.900   # SOURCE4_SOURCE5 115 1.4688
-    angle_coeff @angle:c3-n-c3 harmonic 64.880 115.640   # SOURCE4_SOURCE5 1017 2.0256
-    angle_coeff @angle:c3-n-ca harmonic 64.801 119.830   # SOURCE4_SOURCE5 448 1.9961
-    angle_coeff @angle:c3-n-cc harmonic 65.172 120.850   # CORR_SOURCE5 523 1.4176
-    angle_coeff @angle:c3-n-cd harmonic 65.172 120.850   # CORR_SOURCE5 523 1.4176
-    angle_coeff @angle:c3-n-cy harmonic 64.307 117.080   # SOURCE4_SOURCE5 120 1.3701
-    angle_coeff @angle:c3-n-hn harmonic 46.147 117.680   # SOURCE3_SOURCE5 1934 1.5065
-    angle_coeff @angle:c3-n-n2 harmonic 81.830 121.710   # SOURCE4_SOURCE5 131 1.2251
-    angle_coeff @angle:c3-n-n harmonic 82.901 115.390   # SOURCE4_SOURCE5 28 1.0963
-    angle_coeff @angle:c3-n-nc harmonic 84.094 115.280   # CORR_SOURCE5 61 0.8561
-    angle_coeff @angle:c3-n-nd harmonic 84.094 115.280   # CORR_SOURCE5 61 0.8561
-    angle_coeff @angle:c3-n-oh harmonic 83.734 112.970   # SOURCE4_SOURCE5 82 0.8203
-    angle_coeff @angle:c3-n-os harmonic 83.821 112.540   # SOURCE4_SOURCE5 42 1.7642
-    angle_coeff @angle:c3-n-sy harmonic 62.308 120.880   # SOURCE4_SOURCE5 13 1.1569
-    angle_coeff @angle:ca-n-ca harmonic 66.671 117.370   # SOURCE4_SOURCE5 99 1.5139
-    angle_coeff @angle:ca-n-cc harmonic 68.390 114.010   # CORR_SOURCE5 53 1.0051
-    angle_coeff @angle:ca-n-cd harmonic 68.390 114.010   # CORR_SOURCE5 53 1.0051
-    angle_coeff @angle:ca-n-cl harmonic 71.199 117.720   # SOURCE3 1
-    angle_coeff @angle:ca-n-f harmonic 86.043 114.920   # SOURCE3 1
-    angle_coeff @angle:ca-n-hn harmonic 47.989 116.000   # SOURCE4_SOURCE5 1451 1.8612
-    angle_coeff @angle:ca-n-i harmonic 59.954 119.300   # SOURCE3 1
-    angle_coeff @angle:ca-n-n2 harmonic 83.352 122.020   # SOURCE4_SOURCE5 12 0.9977
-    angle_coeff @angle:ca-n-n4 harmonic 80.984 122.980   # SOURCE3 1
-    angle_coeff @angle:ca-n-n harmonic 83.301 118.550   # SOURCE4_SOURCE5 46 0.3283
-    angle_coeff @angle:ca-n-na harmonic 82.957 119.300   # SOURCE4_SOURCE5 47 0.3131
-    angle_coeff @angle:ca-n-nc harmonic 85.318 116.500   # CORR_SOURCE5 14 1.6910
-    angle_coeff @angle:ca-n-nd harmonic 85.318 116.500   # CORR_SOURCE5 14 1.6910
-    angle_coeff @angle:ca-n-nh harmonic 84.129 116.450   # SOURCE3 1
-    angle_coeff @angle:ca-n-p2 harmonic 83.158 112.320   # SOURCE3 1
-    angle_coeff @angle:ca-n-p3 harmonic 77.529 125.110   # SOURCE3 1
-    angle_coeff @angle:ca-n-s4 harmonic 62.152 118.400   # SOURCE3 1
-    angle_coeff @angle:ca-n-s6 harmonic 63.800 117.320   # SOURCE3 1
-    angle_coeff @angle:ca-n-ss harmonic 63.794 116.600   # SOURCE3 1
-    angle_coeff @angle:c-n-c1 harmonic 69.561 117.040   # SOURCE3 1
-    angle_coeff @angle:c-n-c2 harmonic 66.426 122.150   # SOURCE3 9 5.1016
-    angle_coeff @angle:c-n-c3 harmonic 65.252 120.690   # SOURCE3_SOURCE5 4556 2.1510
-    angle_coeff @angle:c3-nc-cd harmonic 69.940 109.510   # SOURCE3 9 5.4142
-    angle_coeff @angle:c-n-c harmonic 65.616 127.080   # SOURCE4_SOURCE5 1415 2.1363
-    angle_coeff @angle:c-n-ca harmonic 65.694 123.710   # SOURCE3 10 3.8159
-    angle_coeff @angle:ca-nc-ca harmonic 71.962 109.950   # SOURCE3 1
-    angle_coeff @angle:ca-nc-cd harmonic 74.608 104.880   # CORR_SOURCE5 766 1.8814
-    angle_coeff @angle:ca-nc-n harmonic 92.070 104.690   # CORR 2
-    angle_coeff @angle:ca-nc-na harmonic 93.072 102.760   # CORR_SOURCE5 25 0.7558
-    angle_coeff @angle:ca-nc-os harmonic 90.719 104.480   # CORR_SOURCE5 16 0.1832
-    angle_coeff @angle:ca-nc-ss harmonic 70.369 107.070   # SOURCE3_SOURCE5 17 0.3771
-    angle_coeff @angle:c-n-cc harmonic 66.579 123.270   # SOURCE3_SOURCE5 805 2.2636
-    angle_coeff @angle:c-nc-ca harmonic 67.794 120.660   # CORR 2
-    angle_coeff @angle:cc-n-cc harmonic 70.783 108.920   # SOURCE3 11 0.3167
-    angle_coeff @angle:cc-nc-cc harmonic 73.120 103.760   # CORR_SOURCE5 6 0.0439
-    angle_coeff @angle:cc-nc-cd harmonic 73.871 105.490   # CORR_SOURCE5 1810 1.9032
-    angle_coeff @angle:c-nc-cd harmonic 68.639 120.490   # CORR_SOURCE5 205 1.1318
-    angle_coeff @angle:cc-n-cl harmonic 71.592 117.720   # SOURCE3 1
-    angle_coeff @angle:cc-nc-na harmonic 92.369 102.970   # SOURCE3 1
-    angle_coeff @angle:cc-nc-nd harmonic 91.732 108.620   # SOURCE3_SOURCE5 82 1.5614
-    angle_coeff @angle:c-n-cd harmonic 66.579 123.270   # SOURCE3_SOURCE5 805 2.2636
-    angle_coeff @angle:cd-nc-cd harmonic 71.496 117.300   # CORR_SOURCE5 18 0.3907
-    angle_coeff @angle:cd-nc-n harmonic 88.099 117.190   # CORR 64
-    angle_coeff @angle:cd-nc-na harmonic 93.753 103.820   # SOURCE3_SOURCE5 919 1.7445
-    angle_coeff @angle:cd-nc-nc harmonic 91.676 107.820   # CORR_SOURCE5 457 1.5268
-    angle_coeff @angle:cd-nc-os harmonic 91.671 104.670   # CORR_SOURCE5 184 0.8204
-    angle_coeff @angle:cd-nc-ss harmonic 70.508 108.070   # CORR_SOURCE5 95 1.3804
-    angle_coeff @angle:c-n-ce harmonic 63.457 131.380   # SOURCE4_SOURCE5 371 1.5975
-    angle_coeff @angle:cc-n-f harmonic 87.015 114.920   # SOURCE3 1
-    angle_coeff @angle:cc-n-hn harmonic 48.285 119.260   # CORR_SOURCE5 459 1.7223
-    angle_coeff @angle:cc-n-i harmonic 59.973 119.300   # SOURCE3 1
-    angle_coeff @angle:c-n-cl harmonic 72.034 116.350   # SOURCE4 11 0.6829
-    angle_coeff @angle:cc-n-n2 harmonic 88.496 110.870   # SOURCE3 1
-    angle_coeff @angle:cc-n-n harmonic 83.245 121.370   # SOURCE3 1
-    angle_coeff @angle:cc-n-na harmonic 84.492 117.570   # SOURCE3 1
-    angle_coeff @angle:cc-n-nc harmonic 88.107 111.890   # CORR_SOURCE5 20 0.7095
-    angle_coeff @angle:cc-n-nh harmonic 84.683 117.520   # SOURCE3 1
-    angle_coeff @angle:cc-n-no harmonic 83.522 115.920   # SOURCE3 1
-    angle_coeff @angle:cc-n-o harmonic 88.192 120.540   # SOURCE3 1
-    angle_coeff @angle:cc-n-oh harmonic 83.905 119.300   # SOURCE3_SOURCE5 7 0.3237
-    angle_coeff @angle:cc-n-os harmonic 85.167 115.560   # SOURCE3 1
-    angle_coeff @angle:cc-n-p2 harmonic 83.596 112.320   # SOURCE3 1
-    angle_coeff @angle:cc-n-p3 harmonic 77.892 125.110   # SOURCE3 1
-    angle_coeff @angle:cc-n-p5 harmonic 81.119 121.000   # SOURCE3 1
-    angle_coeff @angle:cc-n-s4 harmonic 62.446 118.400   # SOURCE3 1
-    angle_coeff @angle:cc-n-s6 harmonic 64.150 117.320   # SOURCE3 1
-    angle_coeff @angle:cc-n-s harmonic 62.506 118.290   # SOURCE3 1
-    angle_coeff @angle:cc-n-sh harmonic 63.393 119.130   # SOURCE3 1
-    angle_coeff @angle:cc-n-ss harmonic 64.137 116.600   # SOURCE3 2
-    angle_coeff @angle:c-n-cx harmonic 65.394 122.070   # SOURCE4 11 1.9478
-    angle_coeff @angle:c-n-cy harmonic 73.625 94.220   # SOURCE4_SOURCE5 674 1.8186
-    angle_coeff @angle:cd-n-cd harmonic 70.783 108.920   # SOURCE3 11
-    angle_coeff @angle:cd-n-cl harmonic 71.592 117.720   # SOURCE3 1
-    angle_coeff @angle:cd-n-f harmonic 87.015 114.920   # SOURCE3 1
-    angle_coeff @angle:cd-n-hn harmonic 48.285 119.260   # CORR_SOURCE5 459 1.7223
-    angle_coeff @angle:cd-n-i harmonic 59.973 119.300   # SOURCE3 1
-    angle_coeff @angle:cd-n-n2 harmonic 88.496 110.870   # SOURCE3 1
-    angle_coeff @angle:cd-n-n harmonic 83.245 121.370   # SOURCE3 1
-    angle_coeff @angle:cd-n-na harmonic 84.492 117.570   # SOURCE3 1
-    angle_coeff @angle:cd-n-nd harmonic 88.107 111.890   # CORR_SOURCE5 20 0.7095
-    angle_coeff @angle:cd-n-nh harmonic 84.683 117.520   # SOURCE3 1
-    angle_coeff @angle:cd-n-no harmonic 83.522 115.920   # SOURCE3 1
-    angle_coeff @angle:cd-n-o harmonic 88.192 120.540   # SOURCE3 1
-    angle_coeff @angle:cd-n-oh harmonic 83.905 119.300   # SOURCE3_SOURCE5 7 0.3237
-    angle_coeff @angle:cd-n-os harmonic 85.167 115.560   # SOURCE3 1
-    angle_coeff @angle:cd-n-p2 harmonic 83.596 112.320   # SOURCE3 1
-    angle_coeff @angle:cd-n-p3 harmonic 77.892 125.110   # SOURCE3 1
-    angle_coeff @angle:cd-n-p5 harmonic 81.119 121.000   # SOURCE3 1
-    angle_coeff @angle:cd-n-s4 harmonic 62.446 118.400   # SOURCE3 1
-    angle_coeff @angle:cd-n-s6 harmonic 64.150 117.320   # SOURCE3 1
-    angle_coeff @angle:cd-n-s harmonic 62.506 118.290   # SOURCE3 1
-    angle_coeff @angle:cd-n-sh harmonic 63.393 119.130   # SOURCE3 1
-    angle_coeff @angle:cd-n-ss harmonic 64.137 116.600   # SOURCE3 2 1.8318
-    angle_coeff @angle:ce-n-cy harmonic 66.660 111.710   # CORR_SOURCE5 226 2.0477
-    angle_coeff @angle:c-n-f harmonic 89.555 108.630   # SOURCE3 3 4.6785
-    angle_coeff @angle:cf-n-cy harmonic 66.660 111.710   # CORR_SOURCE5 226 2.0477
-    angle_coeff @angle:c-n-hn harmonic 48.691 117.550   # SOURCE3_SOURCE5 5866 1.6058
-    angle_coeff @angle:c-n-i harmonic 59.703 120.380   # SOURCE3 5 2.1600
-    angle_coeff @angle:cl-n-cl harmonic 81.959 111.690   # SOURCE3 1
-    angle_coeff @angle:c-n-n2 harmonic 85.152 119.910   # SOURCE3_SOURCE5 237 1.7782
-    angle_coeff @angle:c-n-n3 harmonic 83.740 120.100   # SOURCE3_SOURCE5 90 1.4705
-    angle_coeff @angle:c-n-n4 harmonic 85.688 112.320   # SOURCE3 5 1.2622
-    angle_coeff @angle:c-n-n harmonic 84.328 118.420   # SOURCE3 10 2.8922
-    angle_coeff @angle:c-n-na harmonic 86.815 111.500   # SOURCE3_SOURCE5 60 1.0005
-    angle_coeff @angle:na-nc-nd harmonic 116.802 106.240   # SOURCE3_SOURCE5 145 0.6824
-    angle_coeff @angle:c-n-nc harmonic 83.462 124.860   # CORR_SOURCE5 117 2.2930
-    angle_coeff @angle:nc-nc-nd harmonic 113.624 111.460   # CORR_SOURCE5 97 0.5962
-    angle_coeff @angle:c-n-nd harmonic 83.462 124.860   # CORR_SOURCE5 117 2.2930
-    angle_coeff @angle:nd-nc-os harmonic 114.084 107.220   # SOURCE3 3 0.4707
-    angle_coeff @angle:c-n-nh harmonic 84.310 118.710   # SOURCE4_SOURCE5 52 1.7764
-    angle_coeff @angle:c-n-no harmonic 82.773 118.160   # SOURCE3 4 5.4870
-    angle_coeff @angle:c-n-o harmonic 89.074 118.360   # SOURCE3_SOURCE5 14 3.9188
-    angle_coeff @angle:c-n-oh harmonic 85.324 115.510   # SOURCE3_SOURCE5 128 0.8808
-    angle_coeff @angle:c-n-os harmonic 86.126 113.140   # SOURCE3 7 3.0839
-    angle_coeff @angle:c-n-p2 harmonic 79.405 124.560   # SOURCE3 8 3.6907
-    angle_coeff @angle:c-n-p3 harmonic 78.725 122.540   # SOURCE3 9 4.4802
-    angle_coeff @angle:c-n-p4 harmonic 79.728 123.440   # SOURCE3 1
-    angle_coeff @angle:c-n-p5 harmonic 78.739 128.500   # SOURCE4 6 0.5353
-    angle_coeff @angle:c-n-pc harmonic 79.905 122.230   # SOURCE3 3 2.8787
-    angle_coeff @angle:c-n-pd harmonic 79.905 122.230   # SOURCE3 3
-    angle_coeff @angle:c-n-s4 harmonic 61.938 120.410   # SOURCE3 4 3.1760
-    angle_coeff @angle:c-n-s6 harmonic 62.226 124.760   # SOURCE4_SOURCE5 44 1.7490
-    angle_coeff @angle:c-n-s harmonic 60.447 126.550   # SOURCE3 3 4.3365
-    angle_coeff @angle:c-n-sh harmonic 63.302 119.540   # SOURCE3 4 1.7681
-    angle_coeff @angle:c-n-ss harmonic 62.795 121.710   # SOURCE3_SOURCE5 23 1.8428
-    angle_coeff @angle:c-n-sy harmonic 62.308 124.690   # SOURCE4_SOURCE5 124 1.1647
-    angle_coeff @angle:cx-n-hn harmonic 46.588 118.500   # SOURCE4_SOURCE5 12 0.6959
-    angle_coeff @angle:cx-n-os harmonic 121.869 54.040   # SOURCE3 1
-    angle_coeff @angle:cy-n-hn harmonic 45.639 119.110   # SOURCE4_SOURCE5 156 1.4586
-    angle_coeff @angle:c3-nd-cc harmonic 69.940 109.510   # SOURCE3 9
-    angle_coeff @angle:ca-nd-ca harmonic 71.962 109.950   # SOURCE3 1
-    angle_coeff @angle:ca-nd-cc harmonic 74.608 104.880   # CORR_SOURCE5 766 1.8814
-    angle_coeff @angle:ca-nd-n harmonic 92.070 104.690   # CORR 2
-    angle_coeff @angle:ca-nd-na harmonic 93.131 102.760   # CORR_SOURCE5 25 0.7558
-    angle_coeff @angle:ca-nd-nc harmonic 92.520 108.340   # SOURCE4_SOURCE5 23 0.2293
-    angle_coeff @angle:ca-nd-os harmonic 90.719 104.480   # CORR_SOURCE5 16 0.1832
-    angle_coeff @angle:ca-nd-ss harmonic 70.369 107.070   # SOURCE3_SOURCE5 17 0.3771
-    angle_coeff @angle:c-nd-ca harmonic 67.794 120.660   # CORR 2
-    angle_coeff @angle:c-nd-cc harmonic 68.639 120.490   # CORR_SOURCE5 205 1.1318
-    angle_coeff @angle:cc-nd-cc harmonic 71.496 117.300   # CORR_SOURCE5 18 0.3907
-    angle_coeff @angle:cc-nd-cd harmonic 73.871 105.490   # CORR_SOURCE5 1810 1.9032
-    angle_coeff @angle:cc-nd-n harmonic 88.099 117.190   # CORR 64
-    angle_coeff @angle:cc-nd-na harmonic 93.815 103.820   # SOURCE3_SOURCE5 919 1.7445
-    angle_coeff @angle:cc-nd-nd harmonic 91.676 107.820   # CORR_SOURCE5 457 1.5268
-    angle_coeff @angle:cc-nd-os harmonic 91.671 104.670   # CORR_SOURCE5 184 0.8204
-    angle_coeff @angle:cc-nd-ss harmonic 70.508 108.070   # CORR_SOURCE5 95 1.3804
-    angle_coeff @angle:cd-nd-cd harmonic 73.120 103.760   # CORR_SOURCE5 6 0.0439
-    angle_coeff @angle:cd-nd-na harmonic 92.426 102.970   # SOURCE3 1
-    angle_coeff @angle:cd-nd-nc harmonic 91.732 108.620   # SOURCE3_SOURCE5 82 1.5614
-    angle_coeff @angle:na-nd-nc harmonic 116.883 106.240   # SOURCE3_SOURCE5 145 0.6824
-    angle_coeff @angle:nc-nd-nd harmonic 113.624 111.460   # CORR_SOURCE5 97 0.5962
-    angle_coeff @angle:nc-nd-os harmonic 114.084 107.220   # SOURCE3 3
-    angle_coeff @angle:c1-ne-ca harmonic 62.618 151.950   # CORR_SOURCE5 15 1.4352
-    angle_coeff @angle:c1-ne-cg harmonic 67.861 140.000   # SOURCE2 1
-    angle_coeff @angle:c2-ne-ca harmonic 68.492 120.830   # CORR_SOURCE5 103 1.9474
-    angle_coeff @angle:c2-ne-ce harmonic 70.313 116.010   # SOURCE3_SOURCE5 34 2.0813
-    angle_coeff @angle:c2-ne-cg harmonic 70.178 123.230   # SOURCE4_SOURCE5 39 1.0918
-    angle_coeff @angle:c2-ne-n2 harmonic 93.623 113.310   # SOURCE3 1
-    angle_coeff @angle:c2-ne-ne harmonic 88.990 110.860   # SOURCE3 7 4.5874
-    angle_coeff @angle:c2-ne-p2 harmonic 84.105 134.030   # SOURCE3 1
-    angle_coeff @angle:c2-ne-pe harmonic 82.533 120.520   # SOURCE3 8 8.1381
-    angle_coeff @angle:c2-ne-px harmonic 83.910 117.750   # SOURCE3 5 0.8581
-    angle_coeff @angle:c2-ne-py harmonic 88.230 117.040   # SOURCE3 3 1.4398
-    angle_coeff @angle:c2-ne-sx harmonic 62.652 111.980   # SOURCE3 3 0.4090
-    angle_coeff @angle:c2-ne-sy harmonic 65.555 120.600   # CORR_SOURCE5 19 1.1215
-    angle_coeff @angle:ca-ne-cf harmonic 68.142 121.710   # CORR_SOURCE5 29 1.8572
-    angle_coeff @angle:ca-ne-n2 harmonic 88.697 114.350   # CORR_SOURCE5 15 1.3133
-    angle_coeff @angle:ca-ne-nf harmonic 88.592 115.170   # CORR_SOURCE5 98 0.8636
-    angle_coeff @angle:ca-ne-o harmonic 89.200 115.690   # SOURCE3_SOURCE5 18 1.7090
-    angle_coeff @angle:ca-ne-p2 harmonic 87.186 118.090   # SOURCE3 1
-    angle_coeff @angle:ca-ne-s harmonic 68.068 120.110   # SOURCE3 1
-    angle_coeff @angle:c-ne-c2 harmonic 69.660 118.530   # CORR 6
-    angle_coeff @angle:ce-ne-n2 harmonic 90.497 111.190   # SOURCE3 1
-    angle_coeff @angle:ce-ne-o harmonic 91.180 112.160   # SOURCE3 1
-    angle_coeff @angle:ce-ne-p2 harmonic 87.896 117.020   # SOURCE3 1
-    angle_coeff @angle:ce-ne-s harmonic 69.440 116.280   # SOURCE3 1
-    angle_coeff @angle:cg-ne-n1 harmonic 90.226 120.200   # SOURCE2 1
-    angle_coeff @angle:cg-ne-n2 harmonic 92.273 113.390   # SOURCE3 1
-    angle_coeff @angle:cg-ne-o harmonic 93.028 114.700   # SOURCE2 1
-    angle_coeff @angle:cg-ne-p2 harmonic 88.388 119.570   # SOURCE3 1
-    angle_coeff @angle:cg-ne-s harmonic 70.232 117.700   # SOURCE3 1
-    angle_coeff @angle:c-ne-sy harmonic 65.604 116.430   # SOURCE4_SOURCE5 16 1.7300
-    angle_coeff @angle:n2-ne-n2 harmonic 121.491 107.220   # SOURCE3 1
-    angle_coeff @angle:n2-ne-ne harmonic 112.157 110.720   # SOURCE3 9 6.1488
-    angle_coeff @angle:n2-ne-o harmonic 119.624 114.100   # SOURCE3 1
-    angle_coeff @angle:n2-ne-p2 harmonic 116.902 109.660   # SOURCE3 1
-    angle_coeff @angle:n2-ne-pe harmonic 107.386 112.150   # SOURCE3 7 6.5273
-    angle_coeff @angle:n2-ne-px harmonic 106.135 115.970   # SOURCE3 3 1.9854
-    angle_coeff @angle:n2-ne-py harmonic 112.046 114.600   # SOURCE3 3 2.9261
-    angle_coeff @angle:n2-ne-s harmonic 89.721 115.900   # SOURCE3 1
-    angle_coeff @angle:n2-ne-sx harmonic 80.235 107.290   # SOURCE3 1
-    angle_coeff @angle:n2-ne-sy harmonic 85.721 111.210   # SOURCE3 1
-    angle_coeff @angle:ne-ne-o harmonic 113.544 110.450   # SOURCE3 10 1.8535
-    angle_coeff @angle:ne-ne-p2 harmonic 110.510 114.390   # SOURCE3 6 4.0528
-    angle_coeff @angle:ne-ne-s harmonic 86.406 115.950   # SOURCE3 6 3.4604
-    angle_coeff @angle:o-ne-o harmonic 116.666 124.090   # SOURCE3 2 8.7534
-    angle_coeff @angle:o-ne-pe harmonic 99.245 132.320   # SOURCE3 11 23.9559
-    angle_coeff @angle:o-ne-px harmonic 109.115 110.620   # SOURCE3 1
-    angle_coeff @angle:o-ne-py harmonic 114.678 110.790   # SOURCE3 4 1.6818
-    angle_coeff @angle:o-ne-s harmonic 89.941 117.190   # SOURCE3 2 0.0225
-    angle_coeff @angle:o-ne-sx harmonic 79.732 108.920   # SOURCE3 1
-    angle_coeff @angle:o-ne-sy harmonic 86.078 111.340   # SOURCE3 1
-    angle_coeff @angle:p2-ne-pe harmonic 110.473 116.810   # SOURCE3 1
-    angle_coeff @angle:p2-ne-px harmonic 105.767 128.350   # SOURCE3 1
-    angle_coeff @angle:p2-ne-py harmonic 111.507 123.470   # SOURCE3 1
-    angle_coeff @angle:p2-ne-sx harmonic 83.857 112.120   # SOURCE3 1
-    angle_coeff @angle:p2-ne-sy harmonic 87.708 115.730   # SOURCE3 1
-    angle_coeff @angle:pe-ne-s harmonic 87.031 115.730   # SOURCE3 1
-    angle_coeff @angle:px-ne-s harmonic 81.843 131.840   # SOURCE3 1
-    angle_coeff @angle:py-ne-s harmonic 90.262 116.180   # SOURCE3 4 3.7135
-    angle_coeff @angle:s-ne-s harmonic 70.545 120.870   # SOURCE3 1
-    angle_coeff @angle:s-ne-sx harmonic 65.416 112.960   # SOURCE3 1
-    angle_coeff @angle:s-ne-sy harmonic 67.679 119.630   # SOURCE3 1
-    angle_coeff @angle:c1-nf-ca harmonic 62.618 151.950   # CORR_SOURCE5 15 1.4352
-    angle_coeff @angle:c1-nf-ch harmonic 67.861 140.000   # SOURCE2 1
-    angle_coeff @angle:c2-nf-ca harmonic 68.492 120.830   # CORR_SOURCE5 103 1.9474
-    angle_coeff @angle:c2-nf-cf harmonic 70.313 116.010   # SOURCE3_SOURCE5 31 2.1630
-    angle_coeff @angle:c2-nf-n2 harmonic 93.623 113.310   # SOURCE3 1
-    angle_coeff @angle:c2-nf-nf harmonic 88.990 110.860   # SOURCE3 7
-    angle_coeff @angle:c2-nf-p2 harmonic 84.105 134.030   # SOURCE3 1
-    angle_coeff @angle:c2-nf-pf harmonic 82.533 120.520   # SOURCE3 8
-    angle_coeff @angle:c2-nf-px harmonic 83.910 117.750   # SOURCE3 5
-    angle_coeff @angle:c2-nf-py harmonic 88.230 117.040   # SOURCE3 3
-    angle_coeff @angle:c2-nf-sx harmonic 62.652 111.980   # SOURCE3 3
-    angle_coeff @angle:c2-nf-sy harmonic 65.555 120.600   # CORR_SOURCE5 19 1.1215
-    angle_coeff @angle:ca-nf-ce harmonic 68.142 121.710   # CORR_SOURCE5 29 1.8572
-    angle_coeff @angle:ca-nf-n2 harmonic 88.697 114.350   # CORR_SOURCE5 15 1.3133
-    angle_coeff @angle:ca-nf-ne harmonic 88.592 115.170   # CORR_SOURCE5 98 0.8636
-    angle_coeff @angle:ca-nf-o harmonic 89.200 115.690   # SOURCE3_SOURCE5 15 1.8257
-    angle_coeff @angle:ca-nf-p2 harmonic 87.186 118.090   # SOURCE3 1
-    angle_coeff @angle:ca-nf-s harmonic 68.068 120.110   # SOURCE3 1
-    angle_coeff @angle:c-nf-c2 harmonic 69.660 118.530   # CORR 6
-    angle_coeff @angle:cf-nf-n2 harmonic 90.497 111.190   # SOURCE3 1
-    angle_coeff @angle:cf-nf-o harmonic 91.180 112.160   # SOURCE3 1
-    angle_coeff @angle:cf-nf-p2 harmonic 87.896 117.020   # SOURCE3 1
-    angle_coeff @angle:cf-nf-s harmonic 69.440 116.280   # SOURCE3 1
-    angle_coeff @angle:ch-nf-n1 harmonic 90.226 120.200   # SOURCE2 1
-    angle_coeff @angle:ch-nf-n2 harmonic 92.273 113.390   # SOURCE3 1
-    angle_coeff @angle:ch-nf-o harmonic 93.028 114.700   # SOURCE2 1
-    angle_coeff @angle:ch-nf-p2 harmonic 88.388 119.570   # SOURCE3 1
-    angle_coeff @angle:ch-nf-s harmonic 70.232 117.700   # SOURCE3 1
-    angle_coeff @angle:f-n-f harmonic 116.092 102.980   # SOURCE3 1
-    angle_coeff @angle:n2-nf-n2 harmonic 121.491 107.220   # SOURCE3 1
-    angle_coeff @angle:n2-nf-nf harmonic 112.157 110.720   # SOURCE3 9
-    angle_coeff @angle:n2-nf-o harmonic 119.624 114.100   # SOURCE3 1
-    angle_coeff @angle:n2-nf-p2 harmonic 116.902 109.660   # SOURCE3 1
-    angle_coeff @angle:n2-nf-pf harmonic 107.386 112.150   # SOURCE3 7
-    angle_coeff @angle:n2-nf-px harmonic 106.135 115.970   # SOURCE3 3
-    angle_coeff @angle:n2-nf-py harmonic 112.046 114.600   # SOURCE3 3
-    angle_coeff @angle:n2-nf-s harmonic 89.721 115.900   # SOURCE3 1
-    angle_coeff @angle:n2-nf-sx harmonic 80.235 107.290   # SOURCE3 1
-    angle_coeff @angle:n2-nf-sy harmonic 85.721 111.210   # SOURCE3 1
-    angle_coeff @angle:nf-nf-o harmonic 113.544 110.450   # SOURCE3 10
-    angle_coeff @angle:nf-nf-p2 harmonic 110.510 114.390   # SOURCE3 6
-    angle_coeff @angle:nf-nf-s harmonic 86.406 115.950   # SOURCE3 6
-    angle_coeff @angle:o-nf-o harmonic 116.666 124.090   # SOURCE3 2
-    angle_coeff @angle:o-nf-pf harmonic 99.245 132.320   # SOURCE3 11
-    angle_coeff @angle:o-nf-px harmonic 109.115 110.620   # SOURCE3 1
-    angle_coeff @angle:o-nf-py harmonic 114.678 110.790   # SOURCE3 4
-    angle_coeff @angle:o-nf-s harmonic 89.941 117.190   # SOURCE3 2
-    angle_coeff @angle:o-nf-sx harmonic 79.732 108.920   # SOURCE3 1
-    angle_coeff @angle:o-nf-sy harmonic 86.078 111.340   # SOURCE3 1
-    angle_coeff @angle:p2-nf-pf harmonic 110.473 116.810   # SOURCE3 1
-    angle_coeff @angle:p2-nf-px harmonic 105.767 128.350   # SOURCE3 1
-    angle_coeff @angle:p2-nf-py harmonic 111.507 123.470   # SOURCE3 1
-    angle_coeff @angle:p2-nf-sx harmonic 83.857 112.120   # SOURCE3 1
-    angle_coeff @angle:p2-nf-sy harmonic 87.708 115.730   # SOURCE3 1
-    angle_coeff @angle:pf-nf-s harmonic 87.031 115.730   # SOURCE3 1
-    angle_coeff @angle:px-nf-s harmonic 81.843 131.840   # SOURCE3 1
-    angle_coeff @angle:py-nf-s harmonic 90.262 116.180   # SOURCE3 4
-    angle_coeff @angle:s-nf-s harmonic 70.545 120.870   # SOURCE3 1
-    angle_coeff @angle:s-nf-sx harmonic 65.416 112.960   # SOURCE3 1
-    angle_coeff @angle:s-nf-sy harmonic 67.679 119.630   # SOURCE3 1
-    angle_coeff @angle:br-nh-br harmonic 67.679 106.270   # SOURCE3 1
-    angle_coeff @angle:br-nh-ca harmonic 63.138 111.880   # SOURCE3 1
-    angle_coeff @angle:br-nh-hn harmonic 41.986 101.560   # SOURCE3 1
-    angle_coeff @angle:c1-nh-c1 harmonic 70.255 116.980   # SOURCE3 1
-    angle_coeff @angle:c1-nh-c2 harmonic 67.255 123.350   # SOURCE4_SOURCE5 17 1.3108
-    angle_coeff @angle:c1-nh-ca harmonic 67.561 122.360   # SOURCE3 3 1.2016
-    angle_coeff @angle:c1-nh-hn harmonic 49.868 117.400   # SOURCE4_SOURCE5 22 0.6517
-    angle_coeff @angle:c2-nh-c2 harmonic 65.835 124.730   # SOURCE4_SOURCE5 107 1.4158
-    angle_coeff @angle:c2-nh-c3 harmonic 64.232 123.710   # SOURCE3 8 3.5348
-    angle_coeff @angle:c2-nh-ca harmonic 65.131 127.560   # SOURCE4_SOURCE5 258 2.3985
-    angle_coeff @angle:c2-nh-cc harmonic 65.733 126.350   # CORR_SOURCE5 14 0.8394
-    angle_coeff @angle:c2-nh-cd harmonic 65.733 126.350   # CORR_SOURCE5 14 0.8394
-    angle_coeff @angle:c2-nh-cx harmonic 64.299 124.350   # SOURCE4_SOURCE5 21 1.6877
-    angle_coeff @angle:c2-nh-hn harmonic 48.954 115.090   # SOURCE4_SOURCE5 2743 1.5424
-    angle_coeff @angle:c2-nh-n2 harmonic 85.013 120.220   # SOURCE4_SOURCE5 101 1.0922
-    angle_coeff @angle:c2-nh-n3 harmonic 84.289 116.870   # SOURCE4_SOURCE5 35 1.4173
-    angle_coeff @angle:c2-nh-no harmonic 82.173 125.620   # SOURCE4_SOURCE5 19 0.8850
-    angle_coeff @angle:c2-nh-oh harmonic 86.014 112.180   # SOURCE4_SOURCE5 38 1.3409
-    angle_coeff @angle:c2-nh-os harmonic 85.749 112.950   # SOURCE4_SOURCE5 14 0.4455
-    angle_coeff @angle:c2-nh-sy harmonic 63.190 121.130   # SOURCE4_SOURCE5 20 0.5133
-    angle_coeff @angle:c3-nh-c3 harmonic 65.106 114.510   # SOURCE4_SOURCE5 1386 2.1206
-    angle_coeff @angle:c3-nh-ca harmonic 65.249 119.980   # SOURCE3_SOURCE5 1640 2.1716
-    angle_coeff @angle:c3-nh-cc harmonic 65.571 119.720   # CORR_SOURCE5 638 2.4802
-    angle_coeff @angle:c3-nh-cd harmonic 65.571 119.720   # CORR_SOURCE5 638 2.4802
-    angle_coeff @angle:c3-nh-cf harmonic 65.126 120.120   # SOURCE4_SOURCE5 52 2.0459
-    angle_coeff @angle:c3-nh-cz harmonic 64.716 125.460   # SOURCE4_SOURCE5 25 0.5651
-    angle_coeff @angle:c3-nh-hn harmonic 46.421 115.990   # SOURCE3_SOURCE5 1206 1.7716
-    angle_coeff @angle:c3-nh-n2 harmonic 85.302 112.350   # SOURCE3 9 4.0058
-    angle_coeff @angle:c3-nh-n harmonic 84.428 111.270   # SOURCE4_SOURCE5 20 2.2657
-    angle_coeff @angle:c3-nh-na harmonic 84.049 112.390   # SOURCE4_SOURCE5 18 1.3421
-    angle_coeff @angle:c3-nh-p2 harmonic 80.321 123.350   # SOURCE3 1
-    angle_coeff @angle:c3-nh-sy harmonic 63.547 116.320   # SOURCE4_SOURCE5 31 1.3018
-    angle_coeff @angle:ca-nh-ca harmonic 65.187 127.460   # SOURCE3 2 0.0002
-    angle_coeff @angle:ca-nh-cc harmonic 64.885 129.800   # CORR_SOURCE5 49 1.2126
-    angle_coeff @angle:ca-nh-cd harmonic 64.885 129.800   # CORR_SOURCE5 49 1.2126
-    angle_coeff @angle:ca-nh-cl harmonic 71.441 113.150   # SOURCE3 1
-    angle_coeff @angle:ca-nh-cx harmonic 64.495 123.700   # SOURCE4_SOURCE5 80 0.6122
-    angle_coeff @angle:ca-nh-f harmonic 89.432 106.090   # SOURCE3 3 1.0660
-    angle_coeff @angle:ca-nh-hn harmonic 48.787 116.070   # SOURCE4_SOURCE5 5026 1.3182
-    angle_coeff @angle:ca-nh-i harmonic 58.875 117.830   # SOURCE3 1
-    angle_coeff @angle:ca-nh-n1 harmonic 86.539 117.130   # HF/6-31G* 1
-    angle_coeff @angle:ca-nh-n2 harmonic 84.736 121.130   # SOURCE4_SOURCE5 61 1.2262
-    angle_coeff @angle:ca-nh-n3 harmonic 83.982 117.830   # SOURCE3_SOURCE5 31 1.9504
-    angle_coeff @angle:ca-nh-n4 harmonic 85.682 108.940   # SOURCE3 5 0.6562
-    angle_coeff @angle:ca-nh-n harmonic 85.070 116.030   # SOURCE4_SOURCE5 31 1.0216
-    angle_coeff @angle:ca-nh-na harmonic 85.145 115.960   # SOURCE3_SOURCE5 14 0.6985
-    angle_coeff @angle:ca-nh-nh harmonic 85.491 114.840   # SOURCE3_SOURCE5 14 1.2270
-    angle_coeff @angle:ca-nh-no harmonic 86.330 113.920   # SOURCE3 4 2.9561
-    angle_coeff @angle:ca-nh-o harmonic 86.968 121.920   # SOURCE3 2 3.9630
-    angle_coeff @angle:ca-nh-oh harmonic 85.751 112.970   # SOURCE3_SOURCE5 7 0.3980
-    angle_coeff @angle:ca-nh-os harmonic 86.208 111.850   # SOURCE3_SOURCE5 8 0.6032
-    angle_coeff @angle:ca-nh-p2 harmonic 81.008 125.270   # SOURCE3 8 5.1798
-    angle_coeff @angle:ca-nh-p3 harmonic 79.062 125.700   # SOURCE3 3 5.7796
-    angle_coeff @angle:ca-nh-p4 harmonic 80.454 124.010   # SOURCE3 3 2.5810
-    angle_coeff @angle:ca-nh-p5 harmonic 80.367 128.170   # SOURCE3_SOURCE5 9 0.9847
-    angle_coeff @angle:ca-nh-s4 harmonic 63.691 115.620   # SOURCE3 3 0.3434
-    angle_coeff @angle:ca-nh-s6 harmonic 63.224 122.850   # SOURCE4_SOURCE5 92 2.1278
-    angle_coeff @angle:ca-nh-s harmonic 60.896 122.540   # SOURCE3 3 2.7001
-    angle_coeff @angle:ca-nh-sh harmonic 63.303 121.410   # SOURCE3 1
-    angle_coeff @angle:ca-nh-ss harmonic 63.248 121.500   # SOURCE3 3 2.6255
-    angle_coeff @angle:ca-nh-sy harmonic 62.161 125.230   # SOURCE4_SOURCE5 116 1.6241
-    angle_coeff @angle:cc-nh-cx harmonic 64.747 123.700   # CORR_SOURCE5 82 1.6057
-    angle_coeff @angle:cc-nh-hn harmonic 49.267 115.630   # SOURCE3_SOURCE5 1084 1.8598
-    angle_coeff @angle:cc-nh-n2 harmonic 85.504 120.090   # SOURCE4_SOURCE5 21 1.0306
-    angle_coeff @angle:cc-nh-sy harmonic 62.976 122.520   # SOURCE4_SOURCE5 60 1.2839
-    angle_coeff @angle:cd-nh-cx harmonic 64.747 123.700   # CORR_SOURCE5 82 1.6057
-    angle_coeff @angle:cd-nh-hn harmonic 49.267 115.630   # SOURCE3_SOURCE5 1084 1.8598
-    angle_coeff @angle:ce-nh-hn harmonic 48.739 115.680   # CORR_SOURCE5 360 1.2286
-    angle_coeff @angle:ce-nh-o harmonic 84.249 129.430   # CORR 2
-    angle_coeff @angle:ce-nh-sy harmonic 65.279 113.390   # SOURCE4_SOURCE5 15 1.0862
-    angle_coeff @angle:cf-nh-hn harmonic 48.739 115.680   # CORR_SOURCE5 360 1.2286
-    angle_coeff @angle:cf-nh-o harmonic 84.249 129.430   # CORR 2
-    angle_coeff @angle:cl-nh-cl harmonic 81.661 106.600   # SOURCE3 1
-    angle_coeff @angle:cl-nh-hn harmonic 48.722 104.140   # SOURCE3 1
-    angle_coeff @angle:cx-nh-cx harmonic 89.045 62.010   # SOURCE4_SOURCE5 98 0.5911
-    angle_coeff @angle:cx-nh-hn harmonic 46.132 118.880   # SOURCE4_SOURCE5 23 0.1930
-    angle_coeff @angle:cz-nh-hn harmonic 49.192 121.150   # SOURCE4_SOURCE5 116 0.7805
-    angle_coeff @angle:f-nh-f harmonic 114.444 101.700   # SOURCE3 1
-    angle_coeff @angle:f-nh-hn harmonic 64.681 101.230   # SOURCE3 1
-    angle_coeff @angle:hn-nh-hn harmonic 39.519 115.120   # SOURCE4_SOURCE5 3024 2.1393
-    angle_coeff @angle:hn-nh-i harmonic 37.873 107.570   # SOURCE3 1
-    angle_coeff @angle:hn-nh-n1 harmonic 64.440 110.570   # HF/6-31G* 1
-    angle_coeff @angle:hn-nh-n2 harmonic 61.856 118.140   # SOURCE4_SOURCE5 220 2.1956
-    angle_coeff @angle:hn-nh-n3 harmonic 60.496 113.970   # SOURCE3_SOURCE5 53 1.8422
-    angle_coeff @angle:hn-nh-n4 harmonic 61.193 104.400   # SOURCE3 3 0.5056
-    angle_coeff @angle:hn-nh-n harmonic 62.655 108.170   # SOURCE4_SOURCE5 39 1.1076
-    angle_coeff @angle:hn-nh-na harmonic 62.699 108.240   # SOURCE3_SOURCE5 48 1.3913
-    angle_coeff @angle:hn-nh-nh harmonic 61.867 110.860   # SOURCE4_SOURCE5 20 1.2814
-    angle_coeff @angle:hn-nh-no harmonic 62.754 109.940   # SOURCE4_SOURCE5 17 0.1843
-    angle_coeff @angle:hn-nh-o harmonic 65.877 116.450   # SOURCE3 2 0.6063
-    angle_coeff @angle:hn-nh-oh harmonic 62.561 106.490   # SOURCE4_SOURCE5 45 1.2492
-    angle_coeff @angle:hn-nh-os harmonic 62.721 106.070   # SOURCE3_SOURCE5 11 1.1257
-    angle_coeff @angle:hn-nh-p2 harmonic 55.498 118.180   # SOURCE3 21 3.6927
-    angle_coeff @angle:hn-nh-p3 harmonic 54.152 116.190   # SOURCE3 3 3.0539
-    angle_coeff @angle:hn-nh-p4 harmonic 55.870 112.600   # SOURCE3 3 0.8237
-    angle_coeff @angle:hn-nh-p5 harmonic 56.530 115.090   # SOURCE3_SOURCE5 12 1.4234
-    angle_coeff @angle:hn-nh-s4 harmonic 43.338 107.480   # SOURCE3 3 1.3960
-    angle_coeff @angle:hn-nh-s harmonic 41.075 114.370   # SOURCE3 1
-    angle_coeff @angle:hn-nh-s6 harmonic 44.306 109.920   # SOURCE4_SOURCE5 70 0.7219
-    angle_coeff @angle:hn-nh-sh harmonic 43.546 112.250   # SOURCE3 1
-    angle_coeff @angle:hn-nh-ss harmonic 43.161 114.100   # SOURCE3_SOURCE5 9 0.8638
-    angle_coeff @angle:hn-nh-sy harmonic 43.636 110.910   # SOURCE4_SOURCE5 174 1.2855
-    angle_coeff @angle:i-nh-i harmonic 65.204 115.820   # SOURCE3 1
-    angle_coeff @angle:n1-nh-n1 harmonic 115.547 106.710   # HF/6-31G* 1
-    angle_coeff @angle:n2-nh-n2 harmonic 109.104 117.500   # SOURCE3 2 1.1907
-    angle_coeff @angle:n2-nh-n3 harmonic 105.802 119.060   # SOURCE3_SOURCE5 5 1.1057
-    angle_coeff @angle:n2-nh-o harmonic 108.688 126.060   # SOURCE3 1
-    angle_coeff @angle:n3-nh-n3 harmonic 107.251 110.980   # SOURCE3 1
-    angle_coeff @angle:n4-nh-n4 harmonic 104.809 108.360   # SOURCE3 1
-    angle_coeff @angle:na-nh-na harmonic 107.947 112.010   # SOURCE3 1
-    angle_coeff @angle:hn-n-hn harmonic 39.011 117.950   # SOURCE3_SOURCE5 619 1.1004
-    angle_coeff @angle:nh-nh-nh harmonic 107.672 112.230   # SOURCE3 1
-    angle_coeff @angle:hn-n-i harmonic 37.457 117.240   # SOURCE3 2 0.4435
-    angle_coeff @angle:hn-n-n2 harmonic 61.294 119.080   # SOURCE3_SOURCE5 133 1.1985
-    angle_coeff @angle:hn-n-n3 harmonic 60.078 117.240   # SOURCE4_SOURCE5 85 1.3614
-    angle_coeff @angle:hn-n-n4 harmonic 60.201 112.680   # SOURCE3 3 1.9746
-    angle_coeff @angle:hn-n-n harmonic 61.137 113.200   # SOURCE3_SOURCE5 44 1.5099
-    angle_coeff @angle:hn-n-na harmonic 60.720 114.350   # SOURCE3_SOURCE5 14 1.6595
-    angle_coeff @angle:hn-n-nc harmonic 62.278 115.420   # SOURCE4_SOURCE5 34 0.6814
-    angle_coeff @angle:hn-n-nh harmonic 61.240 113.210   # SOURCE4_SOURCE5 34 1.4195
-    angle_coeff @angle:hn-n-no harmonic 59.968 110.110   # SOURCE3 1
-    angle_coeff @angle:hn-n-o harmonic 66.701 116.320   # SOURCE3 2 0.0175
-    angle_coeff @angle:n-nh-o harmonic 111.046 115.630   # SOURCE3 1
-    angle_coeff @angle:hn-n-oh harmonic 61.737 110.740   # SOURCE4_SOURCE5 106 1.1526
-    angle_coeff @angle:no-nh-no harmonic 110.729 108.550   # SOURCE3 1
-    angle_coeff @angle:hn-n-os harmonic 61.835 110.010   # SOURCE4_SOURCE5 28 0.8603
-    angle_coeff @angle:hn-n-p2 harmonic 53.625 118.050   # SOURCE3 7 3.0564
-    angle_coeff @angle:hn-n-p3 harmonic 52.013 119.630   # SOURCE3 2
-    angle_coeff @angle:hn-n-p4 harmonic 54.129 115.710   # SOURCE3 1
-    angle_coeff @angle:hn-n-p5 harmonic 55.227 113.610   # SOURCE4_SOURCE5 12 0.8598
-    angle_coeff @angle:hn-n-s4 harmonic 41.853 112.460   # SOURCE3 1
-    angle_coeff @angle:hn-n-s harmonic 41.432 114.920   # SOURCE3 2 0.0260
-    angle_coeff @angle:hn-n-s6 harmonic 43.193 112.560   # SOURCE4_SOURCE5 18 0.6934
-    angle_coeff @angle:hn-n-sh harmonic 42.490 114.910   # SOURCE3 1
-    angle_coeff @angle:hn-n-ss harmonic 42.420 115.600   # SOURCE3 3 0.6414
-    angle_coeff @angle:hn-n-sy harmonic 43.301 112.330   # SOURCE4_SOURCE5 87 0.6324
-    angle_coeff @angle:oh-nh-oh harmonic 109.556 106.270   # SOURCE3 1
-    angle_coeff @angle:o-nh-o harmonic 111.924 128.060   # SOURCE3 1
-    angle_coeff @angle:os-nh-os harmonic 110.145 105.270   # SOURCE3 1
-    angle_coeff @angle:p2-nh-p2 harmonic 103.624 127.330   # SOURCE3 2 2.7857
-    angle_coeff @angle:p3-nh-p3 harmonic 101.470 125.080   # SOURCE3 1
-    angle_coeff @angle:p5-nh-p5 harmonic 110.643 112.760   # SOURCE3 1
-    angle_coeff @angle:s4-nh-s4 harmonic 64.290 112.390   # SOURCE3 1
-    angle_coeff @angle:s6-nh-s6 harmonic 64.034 120.270   # SOURCE3 1
-    angle_coeff @angle:sh-nh-sh harmonic 63.979 119.000   # SOURCE3 1
-    angle_coeff @angle:s-nh-s harmonic 61.323 118.730   # SOURCE3 1
-    angle_coeff @angle:ss-nh-ss harmonic 63.871 119.250   # SOURCE3 1
-    angle_coeff @angle:i-n-i harmonic 66.144 118.200   # SOURCE3 1
-    angle_coeff @angle:n2-n-n2 harmonic 108.745 116.890   # SOURCE3 1
-    angle_coeff @angle:n3-n-n3 harmonic 104.883 117.940   # SOURCE3 1
-    angle_coeff @angle:n4-n-n4 harmonic 105.215 112.690   # SOURCE3 1
-    angle_coeff @angle:na-n-na harmonic 104.916 117.380   # SOURCE3 1
-    angle_coeff @angle:nc-n-nc harmonic 109.009 116.410   # CORR 2
-    angle_coeff @angle:nc-n-p2 harmonic 102.805 117.210   # CORR 2
-    angle_coeff @angle:nc-n-pc harmonic 102.474 117.210   # CORR 2
-    angle_coeff @angle:nd-n-nd harmonic 109.009 116.410   # CORR 2
-    angle_coeff @angle:nd-n-p2 harmonic 102.805 117.210   # CORR 2
-    angle_coeff @angle:nd-n-pd harmonic 102.474 117.210   # CORR 2
-    angle_coeff @angle:nh-n-nh harmonic 106.329 115.180   # SOURCE3 1
-    angle_coeff @angle:n-n-n harmonic 106.384 114.620   # SOURCE3 1
-    angle_coeff @angle:no-n-no harmonic 105.383 108.660   # SOURCE3 1
-    angle_coeff @angle:br-no-o harmonic 72.469 113.190   # SOURCE3 2
-    angle_coeff @angle:c1-no-o harmonic 89.075 116.630   # SOURCE3 6
-    angle_coeff @angle:c2-no-o harmonic 86.856 117.670   # SOURCE3_SOURCE5 49 0.7530
-    angle_coeff @angle:c3-no-o harmonic 83.512 116.930   # SOURCE3_SOURCE5 182 0.7108
-    angle_coeff @angle:ca-no-o harmonic 85.942 117.760   # SOURCE3_SOURCE5 886 0.2929
-    angle_coeff @angle:cc-no-o harmonic 87.737 117.490   # SOURCE4_SOURCE5 624 0.5662
-    angle_coeff @angle:cl-no-o harmonic 86.532 115.080   # SOURCE3 2
-    angle_coeff @angle:c-no-o harmonic 83.834 115.260   # SOURCE3 1
-    angle_coeff @angle:hn-no-o harmonic 67.449 115.490   # SOURCE3 2
-    angle_coeff @angle:oh-n-oh harmonic 109.825 107.260   # SOURCE3 1
-    angle_coeff @angle:i-no-o harmonic 70.372 116.310   # SOURCE3 2
-    angle_coeff @angle:n1-no-o harmonic 112.600 115.000   # HF/6-31G* 1
-    angle_coeff @angle:n2-no-o harmonic 110.021 116.520   # SOURCE2_SOURCE5 17 2.4833
-    angle_coeff @angle:n3-no-o harmonic 111.860 116.770   # SOURCE3_SOURCE5 35 0.4158
-    angle_coeff @angle:n4-no-o harmonic 111.250 109.000   # SOURCE3 2
-    angle_coeff @angle:na-no-o harmonic 110.472 115.570   # SOURCE3_SOURCE5 29 0.5293
-    angle_coeff @angle:nh-no-o harmonic 112.798 116.080   # SOURCE3_SOURCE5 32 0.8573
-    angle_coeff @angle:n-no-o harmonic 109.317 115.590   # SOURCE3_SOURCE5 14 0.7108
-    angle_coeff @angle:no-no-o harmonic 91.614 112.380   # SOURCE3 4
-    angle_coeff @angle:o-n-o harmonic 113.464 128.610   # SOURCE3 3 1.0626
-    angle_coeff @angle:o-no-o harmonic 116.649 125.080   # SOURCE4_SOURCE5 1464 0.8585
-    angle_coeff @angle:o-no-oh harmonic 112.426 114.700   # SOURCE3 2
-    angle_coeff @angle:o-no-os harmonic 111.586 114.760   # SOURCE3_SOURCE5 147 2.2227
-    angle_coeff @angle:o-no-p2 harmonic 103.970 117.380   # SOURCE3 20 0.8083
-    angle_coeff @angle:o-no-p3 harmonic 98.510 116.780   # SOURCE3 6 0.4929
-    angle_coeff @angle:o-no-p4 harmonic 97.206 116.640   # SOURCE3 6 0.0089
-    angle_coeff @angle:o-no-p5 harmonic 99.077 116.690   # SOURCE3 8 0.4507
-    angle_coeff @angle:o-no-s4 harmonic 71.457 114.490   # SOURCE3 6 0.5674
-    angle_coeff @angle:o-no-s6 harmonic 72.259 114.390   # SOURCE3 6 0.8311
-    angle_coeff @angle:o-no-s harmonic 80.020 119.810   # SOURCE3 4 0.0042
-    angle_coeff @angle:o-no-sh harmonic 78.649 116.100   # SOURCE3 2
-    angle_coeff @angle:o-no-ss harmonic 77.822 115.580   # SOURCE3 6 0.5860
-    angle_coeff @angle:os-n-os harmonic 109.989 106.530   # SOURCE3 1
-    angle_coeff @angle:p2-n-p2 harmonic 103.580 119.620   # SOURCE3 1
-    angle_coeff @angle:p3-n-p3 harmonic 106.372 108.730   # SOURCE3 3 0.2591
-    angle_coeff @angle:p4-n-p4 harmonic 108.671 108.550   # SOURCE3 1
-    angle_coeff @angle:p5-n-p5 harmonic 114.341 99.990   # SOURCE3 1
-    angle_coeff @angle:pc-n-pc harmonic 103.163 119.620   # SOURCE3 1
-    angle_coeff @angle:pd-n-pd harmonic 103.163 119.620   # SOURCE3 1
-    angle_coeff @angle:s4-n-s4 harmonic 63.214 113.750   # SOURCE3 1
-    angle_coeff @angle:s6-n-s6 harmonic 63.403 119.680   # SOURCE3 1
-    angle_coeff @angle:sh-n-sh harmonic 63.230 119.030   # SOURCE3 1
-    angle_coeff @angle:s-n-s harmonic 60.100 126.000   # SOURCE3 1
-    angle_coeff @angle:ss-n-ss harmonic 63.451 118.490   # SOURCE3 1
-    angle_coeff @angle:br-oh-ho harmonic 43.172 101.600   # SOURCE3 1
-    angle_coeff @angle:c1-oh-ho harmonic 51.954 108.760   # SOURCE3 1
-    angle_coeff @angle:c2-oh-ho harmonic 51.795 107.630   # SOURCE3_SOURCE5 86 1.5038
-    angle_coeff @angle:c3-oh-ho harmonic 49.027 107.260   # SOURCE3_SOURCE5 7781 0.7665
-    angle_coeff @angle:ca-oh-ho harmonic 50.712 108.580   # SOURCE3_SOURCE5 3580 0.7052
-    angle_coeff @angle:cc-oh-ho harmonic 51.627 107.120   # CORR_SOURCE5 226 1.6427
-    angle_coeff @angle:cd-oh-ho harmonic 51.627 107.120   # CORR_SOURCE5 226 1.6427
-    angle_coeff @angle:ce-oh-ho harmonic 51.587 106.830   # CORR_SOURCE5 48 1.2629
-    angle_coeff @angle:cf-oh-ho harmonic 51.587 106.830   # CORR_SOURCE5 48 1.2629
-    angle_coeff @angle:c-oh-ho harmonic 51.617 106.550   # SOURCE3_SOURCE5 2765 1.0627
-    angle_coeff @angle:cl-oh-ho harmonic 50.601 102.400   # SOURCE2 1
-    angle_coeff @angle:cx-oh-ho harmonic 51.376 106.170   # SOURCE3 3 0.0644
-    angle_coeff @angle:cy-oh-ho harmonic 49.289 107.690   # SOURCE4_SOURCE5 21 0.5952
-    angle_coeff @angle:f-oh-ho harmonic 64.650 96.800   # SOURCE2 1
-    angle_coeff @angle:ho-oh-ho harmonic 42.178 106.490   # SOURCE2_SOURCE5 23 1.3050
-    angle_coeff @angle:ho-oh-i harmonic 37.979 107.980   # SOURCE3 2
-    angle_coeff @angle:ho-oh-n1 harmonic 66.474 107.810   # HF/6-31G* 1
-    angle_coeff @angle:ho-oh-n2 harmonic 63.987 103.090   # SOURCE3_SOURCE5 185 1.2900
-    angle_coeff @angle:ho-oh-n3 harmonic 63.233 102.260   # SOURCE3_SOURCE5 28 0.5790
-    angle_coeff @angle:ho-oh-n4 harmonic 62.546 106.630   # SOURCE3 3 0.2770
-    angle_coeff @angle:ho-oh-n harmonic 63.907 101.290   # SOURCE3_SOURCE5 114 1.0315
-    angle_coeff @angle:ho-oh-na harmonic 63.538 104.370   # SOURCE3_SOURCE5 16 0.9188
-    angle_coeff @angle:ho-oh-nh harmonic 63.021 102.770   # SOURCE4_SOURCE5 57 0.7554
-    angle_coeff @angle:ho-oh-no harmonic 63.640 102.170   # SOURCE3 1
-    angle_coeff @angle:ho-oh-o harmonic 59.432 100.870   # SOURCE3 1
-    angle_coeff @angle:ho-oh-oh harmonic 62.055 98.720   # SOURCE3 2
-    angle_coeff @angle:ho-oh-os harmonic 62.321 99.680   # SOURCE4_SOURCE5 45 0.3142
-    angle_coeff @angle:ho-oh-p2 harmonic 58.567 109.450   # SOURCE3 8 3.3491
-    angle_coeff @angle:ho-oh-p3 harmonic 56.437 110.640   # SOURCE3 3 0.5191
-    angle_coeff @angle:ho-oh-p4 harmonic 57.939 110.190   # SOURCE3 4 0.2372
-    angle_coeff @angle:ho-oh-p5 harmonic 58.997 110.080   # SOURCE3_SOURCE5 1074 1.1258
-    angle_coeff @angle:ho-oh-py harmonic 58.835 110.490   # SOURCE3_SOURCE5 115 1.4927
-    angle_coeff @angle:ho-oh-s4 harmonic 44.189 106.850   # SOURCE4_SOURCE5 28 0.5669
-    angle_coeff @angle:ho-oh-s harmonic 42.242 100.150   # SOURCE3 2
-    angle_coeff @angle:ho-oh-s6 harmonic 45.957 107.260   # SOURCE3_SOURCE5 180 0.7965
-    angle_coeff @angle:ho-oh-sh harmonic 44.429 106.240   # SOURCE3 2 0.0661
-    angle_coeff @angle:ho-oh-ss harmonic 44.367 107.110   # SOURCE3_SOURCE5 12 1.0472
-    angle_coeff @angle:ho-oh-sy harmonic 45.671 106.420   # SOURCE4_SOURCE5 121 0.3216
-    angle_coeff @angle:br-os-br harmonic 67.436 110.630   # SOURCE3 1
-    angle_coeff @angle:c1-os-c1 harmonic 71.202 115.020   # SOURCE3 1
-    angle_coeff @angle:c1-os-c3 harmonic 68.518 113.390   # SOURCE3 1
-    angle_coeff @angle:c2-os-c2 harmonic 69.600 113.140   # SOURCE3 6 2.1932
-    angle_coeff @angle:c2-os-c3 harmonic 66.993 115.590   # SOURCE3_SOURCE5 149 2.3501
-    angle_coeff @angle:c2-os-ca harmonic 67.843 118.200   # SOURCE3_SOURCE5 13 0.6779
-    angle_coeff @angle:c2-os-n2 harmonic 83.963 118.130   # SOURCE3 1
-    angle_coeff @angle:c2-os-na harmonic 88.073 103.850   # SOURCE3 4 0.6297
-    angle_coeff @angle:c2-os-os harmonic 87.781 102.770   # SOURCE3 1
-    angle_coeff @angle:c2-os-p5 harmonic 82.312 126.370   # SOURCE4 7 1.7939
-    angle_coeff @angle:c2-os-ss harmonic 66.609 108.130   # SOURCE3 1
-    angle_coeff @angle:c3-os-c3 harmonic 66.293 112.480   # SOURCE4_SOURCE5 4012 1.7399
-    angle_coeff @angle:c3-os-ca harmonic 66.103 117.960   # SOURCE4_SOURCE5 7354 1.4497
-    angle_coeff @angle:c3-os-cc harmonic 66.432 117.370   # CORR_SOURCE5 411 1.1548
-    angle_coeff @angle:c3-os-cd harmonic 66.432 117.370   # CORR_SOURCE5 411 1.1548
-    angle_coeff @angle:c3-os-ce harmonic 66.603 116.090   # CORR_SOURCE5 59 1.9942
-    angle_coeff @angle:c3-os-cf harmonic 66.603 116.090   # CORR_SOURCE5 59 1.9942
-    angle_coeff @angle:c3-os-cl harmonic 71.832 110.500   # SOURCE2 1
-    angle_coeff @angle:c3-os-cy harmonic 66.337 111.750   # SOURCE4_SOURCE5 19 0.7990
-    angle_coeff @angle:c3-os-i harmonic 59.723 113.700   # SOURCE3 1
-    angle_coeff @angle:c3-os-n1 harmonic 85.969 113.500   # HF/6-31G* 1
-    angle_coeff @angle:c3-os-n2 harmonic 85.118 109.230   # SOURCE3_SOURCE5 93 0.8090
-    angle_coeff @angle:c3-os-n3 harmonic 83.747 109.830   # SOURCE4_SOURCE5 46 1.7350
-    angle_coeff @angle:c3-os-n4 harmonic 84.065 110.500   # SOURCE3 3 0.5426
-    angle_coeff @angle:c3-os-n harmonic 84.730 109.680   # SOURCE4_SOURCE5 42 0.9897
-    angle_coeff @angle:c3-os-na harmonic 83.212 110.980   # SOURCE3_SOURCE5 17 1.2781
-    angle_coeff @angle:c3-os-nc harmonic 83.792 112.730   # SOURCE3 2 1.0358
-    angle_coeff @angle:c3-os-nd harmonic 83.792 112.730   # SOURCE3 2
-    angle_coeff @angle:c3-os-nh harmonic 84.502 109.790   # SOURCE4_SOURCE5 22 0.2157
-    angle_coeff @angle:c3-os-no harmonic 82.802 113.890   # SOURCE4_SOURCE5 112 0.3140
-    angle_coeff @angle:c3-os-o harmonic 84.510 103.000   # SOURCE3 1
-    angle_coeff @angle:c3-os-oh harmonic 83.965 108.110   # SOURCE4_SOURCE5 34 0.5701
-    angle_coeff @angle:c3-os-os harmonic 83.957 107.370   # SOURCE3_SOURCE5 55 0.9835
-    angle_coeff @angle:c3-os-p2 harmonic 86.122 115.470   # SOURCE3 8 2.6374
-    angle_coeff @angle:c3-os-p3 harmonic 81.943 117.510   # SOURCE3_SOURCE5 11 0.9552
-    angle_coeff @angle:c3-os-p4 harmonic 83.257 117.480   # SOURCE3 4 0.3850
-    angle_coeff @angle:c3-os-p5 harmonic 83.251 119.540   # SOURCE3_SOURCE5 665 1.1338
-    angle_coeff @angle:c3-os-py harmonic 83.113 119.570   # SOURCE3_SOURCE5 59 1.1952
-    angle_coeff @angle:c3-os-s4 harmonic 64.572 113.210   # SOURCE3_SOURCE5 18 1.1865
-    angle_coeff @angle:c3-os-s6 harmonic 65.683 115.870   # SOURCE4_SOURCE5 144 1.2750
-    angle_coeff @angle:c3-os-s harmonic 62.691 109.550   # SOURCE3 1
-    angle_coeff @angle:c3-os-sh harmonic 65.257 112.820   # SOURCE3 1
-    angle_coeff @angle:c3-os-ss harmonic 64.028 114.010   # SOURCE3_SOURCE5 8 0.2853
-    angle_coeff @angle:ca-os-ca harmonic 67.119 119.890   # SOURCE4_SOURCE5 312 1.5712
-    angle_coeff @angle:ca-os-cc harmonic 69.301 113.080   # CORR_SOURCE5 343 1.5098
-    angle_coeff @angle:ca-os-cd harmonic 69.301 113.080   # CORR_SOURCE5 343 1.5098
-    angle_coeff @angle:ca-os-n3 harmonic 84.583 112.190   # SOURCE3 1
-    angle_coeff @angle:ca-os-na harmonic 85.998 108.240   # SOURCE3 1
-    angle_coeff @angle:ca-os-nc harmonic 86.989 109.320   # SOURCE3_SOURCE5 7 0.0434
-    angle_coeff @angle:ca-os-nd harmonic 86.989 109.320   # SOURCE3_SOURCE5 7 0.0434
-    angle_coeff @angle:ca-os-p5 harmonic 83.193 123.180   # SOURCE4_SOURCE5 136 1.2191
-    angle_coeff @angle:ca-os-s6 harmonic 66.238 117.180   # SOURCE4_SOURCE5 46 1.0420
-    angle_coeff @angle:c-os-c2 harmonic 68.118 118.220   # SOURCE4_SOURCE5 22 0.6933
-    angle_coeff @angle:c-os-c3 harmonic 66.906 115.980   # SOURCE3_SOURCE5 2731 1.0103
-    angle_coeff @angle:c-os-c harmonic 67.462 120.640   # SOURCE4 7 1.5114
-    angle_coeff @angle:c-os-ca harmonic 67.041 121.150   # SOURCE4_SOURCE5 731 1.7389
-    angle_coeff @angle:c-os-cc harmonic 67.659 119.620   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-cc harmonic 71.537 106.720   # CORR_SOURCE5 406 0.7345
-    angle_coeff @angle:cc-os-cd harmonic 67.837 118.680   # SOURCE4_SOURCE5 49 2.2289
-    angle_coeff @angle:c-os-cd harmonic 67.659 119.620   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-na harmonic 84.874 111.660   # SOURCE3 28 4.1343
-    angle_coeff @angle:cc-os-nc harmonic 87.598 108.370   # SOURCE3_SOURCE5 148 0.8594
-    angle_coeff @angle:cc-os-os harmonic 85.382 108.470   # SOURCE3 2
-    angle_coeff @angle:cc-os-ss harmonic 63.313 119.590   # SOURCE3 1
-    angle_coeff @angle:c-os-cy harmonic 75.270 91.100   # SOURCE3 2 0.0155
-    angle_coeff @angle:cd-os-cd harmonic 71.537 106.720   # CORR_SOURCE5 406 0.7345
-    angle_coeff @angle:cd-os-na harmonic 84.874 111.660   # SOURCE3 28 4.1343
-    angle_coeff @angle:cd-os-nd harmonic 87.598 108.370   # SOURCE3_SOURCE5 148 0.8594
-    angle_coeff @angle:cd-os-os harmonic 85.382 108.470   # SOURCE3 2
-    angle_coeff @angle:cd-os-ss harmonic 63.313 119.590   # SOURCE3 1
-    angle_coeff @angle:cl-os-cl harmonic 80.567 110.760   # SOURCE3 2
-    angle_coeff @angle:c-os-n2 harmonic 86.219 112.120   # SOURCE4_SOURCE5 16 0.1285
-    angle_coeff @angle:c-os-n harmonic 85.927 112.240   # SOURCE4_SOURCE5 17 0.6206
-    angle_coeff @angle:c-os-oh harmonic 85.021 110.500   # SOURCE3 1
-    angle_coeff @angle:c-os-os harmonic 84.800 110.200   # SOURCE4_SOURCE5 22 1.3187
-    angle_coeff @angle:c-os-p5 harmonic 83.749 122.130   # SOURCE4_SOURCE5 11 0.5685
-    angle_coeff @angle:c-os-sy harmonic 65.179 113.490   # SOURCE3 1
-    angle_coeff @angle:cx-os-cx harmonic 89.127 61.780   # SOURCE4_SOURCE5 379 0.2104
-    angle_coeff @angle:cx-os-n harmonic 114.351 59.990   # SOURCE3 1
-    angle_coeff @angle:cx-os-os harmonic 115.519 56.520   # SOURCE3 2
-    angle_coeff @angle:cy-os-cy harmonic 72.980 91.860   # SOURCE2_SOURCE5 16 1.0042
-    angle_coeff @angle:f-os-f harmonic 112.297 103.300   # SOURCE2 1
-    angle_coeff @angle:f-os-os harmonic 105.904 109.500   # SOURCE2 1
-    angle_coeff @angle:i-os-i harmonic 65.023 115.670   # SOURCE3 1
-    angle_coeff @angle:n1-os-n1 harmonic 111.016 117.790   # HF/6-31G* 1
-    angle_coeff @angle:n2-os-n2 harmonic 108.962 106.830   # SOURCE3 1
-    angle_coeff @angle:n2-os-s6 harmonic 84.516 111.300   # SOURCE4_SOURCE5 14 0.5651
-    angle_coeff @angle:n3-os-n3 harmonic 106.985 104.880   # SOURCE3 1
-    angle_coeff @angle:n4-os-n4 harmonic 103.723 114.680   # SOURCE3 1
-    angle_coeff @angle:na-os-na harmonic 104.414 109.590   # SOURCE3 1
-    angle_coeff @angle:na-os-ss harmonic 83.603 104.340   # SOURCE3 1
-    angle_coeff @angle:nc-os-nc harmonic 106.078 112.750   # SOURCE2_SOURCE5 12 0.7540
-    angle_coeff @angle:nc-os-ss harmonic 81.743 110.970   # SOURCE3 1
-    angle_coeff @angle:nd-os-nd harmonic 106.078 112.750   # SOURCE2_SOURCE5 12 0.7540
-    angle_coeff @angle:nd-os-ss harmonic 81.743 110.970   # SOURCE3 1
-    angle_coeff @angle:nh-os-nh harmonic 107.169 108.290   # SOURCE3 1
-    angle_coeff @angle:n-os-n harmonic 107.646 108.310   # SOURCE3 1
-    angle_coeff @angle:no-os-no harmonic 105.015 111.860   # SOURCE3 1
-    angle_coeff @angle:n-os-s6 harmonic 83.504 113.630   # SOURCE4_SOURCE5 13 0.1799
-    angle_coeff @angle:o-os-o harmonic 97.999 114.680   # SOURCE3 1
-    angle_coeff @angle:p2-os-p2 harmonic 112.427 120.020   # SOURCE3 1
-    angle_coeff @angle:p2-os-p5 harmonic 117.003 107.860   # SOURCE3 1
-    angle_coeff @angle:p3-os-p3 harmonic 105.094 121.220   # SOURCE3 1
-    angle_coeff @angle:p3-os-py harmonic 114.455 105.580   # SOURCE3 1
-    angle_coeff @angle:p5-os-p5 harmonic 106.787 126.250   # SOURCE3 1
-    angle_coeff @angle:s4-os-s4 harmonic 65.797 111.630   # SOURCE3 1
-    angle_coeff @angle:s6-os-s6 harmonic 66.445 119.070   # SOURCE3 2 0.4318
-    angle_coeff @angle:sh-os-sh harmonic 64.549 118.950   # SOURCE3 1
-    angle_coeff @angle:s-os-s harmonic 60.143 118.080   # SOURCE3 1
-    angle_coeff @angle:ss-os-ss harmonic 64.198 115.640   # SOURCE3 1
-    angle_coeff @angle:br-p2-br harmonic 50.367 108.600   # SOURCE3 1
-    angle_coeff @angle:br-p2-c2 harmonic 49.320 102.320   # SOURCE3 2 0.0146
-    angle_coeff @angle:br-p2-n2 harmonic 61.779 103.330   # SOURCE3 1
-    angle_coeff @angle:br-p2-o harmonic 59.925 110.870   # SOURCE3 1
-    angle_coeff @angle:br-p2-p2 harmonic 63.559 115.460   # SOURCE3 4 7.8622
-    angle_coeff @angle:br-p2-s harmonic 50.714 110.520   # SOURCE3 1
-    angle_coeff @angle:c1-p2-c1 harmonic 49.523 99.040   # SOURCE3 1
-    angle_coeff @angle:c1-p2-c2 harmonic 50.326 101.290   # SOURCE3 1
-    angle_coeff @angle:c1-p2-n2 harmonic 63.856 101.790   # SOURCE3 1
-    angle_coeff @angle:c1-p2-o harmonic 63.431 107.620   # SOURCE3 1
-    angle_coeff @angle:c1-p2-p2 harmonic 68.223 99.540   # SOURCE3 1
-    angle_coeff @angle:c1-p2-s harmonic 51.746 105.900   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c2 harmonic 51.141 104.500   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c3 harmonic 48.776 101.900   # SOURCE3 4 0.1132
-    angle_coeff @angle:c2-p2-ca harmonic 49.013 101.950   # SOURCE3 1
-    angle_coeff @angle:c2-p2-cl harmonic 54.318 102.720   # SOURCE3 2
-    angle_coeff @angle:c2-p2-f harmonic 67.755 103.470   # SOURCE3 2 0.0136
-    angle_coeff @angle:c2-p2-hp harmonic 37.280 97.190   # SOURCE3 3 0.0216
-    angle_coeff @angle:c2-p2-i harmonic 44.010 101.940   # SOURCE3 2 0.0368
-    angle_coeff @angle:c2-p2-n2 harmonic 66.728 99.880   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n3 harmonic 64.858 101.800   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n4 harmonic 60.347 98.260   # SOURCE3 6 0.1522
-    angle_coeff @angle:c2-p2-n harmonic 63.154 103.280   # SOURCE3 4 3.3113
-    angle_coeff @angle:c2-p2-na harmonic 62.619 103.990   # SOURCE3 8 1.6834
-    angle_coeff @angle:c2-p2-nh harmonic 63.638 105.170   # SOURCE3 8 0.8263
-    angle_coeff @angle:c2-p2-no harmonic 64.740 97.970   # SOURCE3 3 0.4175
-    angle_coeff @angle:c2-p2-o harmonic 63.763 115.160   # SOURCE3 1
-    angle_coeff @angle:c2-p2-oh harmonic 65.278 102.890   # SOURCE3 3 0.8191
-    angle_coeff @angle:c2-p2-os harmonic 66.578 102.120   # SOURCE3 4 0.8783
-    angle_coeff @angle:c2-p2-p2 harmonic 70.059 99.560   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p3 harmonic 61.583 99.270   # SOURCE3 4 1.1590
-    angle_coeff @angle:c2-p2-p4 harmonic 61.685 96.940   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p5 harmonic 61.450 97.610   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s4 harmonic 48.314 95.150   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s6 harmonic 48.407 95.510   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s harmonic 53.268 105.530   # SOURCE3 1
-    angle_coeff @angle:c2-p2-sh harmonic 50.735 101.490   # SOURCE3 3 0.0057
-    angle_coeff @angle:c2-p2-ss harmonic 50.746 101.810   # SOURCE3 4 0.5883
-    angle_coeff @angle:c3-p2-c3 harmonic 47.191 99.300   # SOURCE3 1
-    angle_coeff @angle:c3-p2-n2 harmonic 62.233 100.820   # SOURCE3 1
-    angle_coeff @angle:c3-p2-o harmonic 61.561 106.720   # SOURCE3 1
-    angle_coeff @angle:c3-p2-os harmonic 62.459 101.340   # SOURCE3 1
-    angle_coeff @angle:c3-p2-p2 harmonic 66.273 100.480   # SOURCE3 1
-    angle_coeff @angle:c3-p2-s harmonic 50.533 105.680   # SOURCE3 1
-    angle_coeff @angle:ca-p2-ca harmonic 47.481 99.700   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n2 harmonic 62.575 100.820   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n harmonic 64.349 89.970   # SOURCE3 1
-    angle_coeff @angle:ca-p2-na harmonic 64.367 89.210   # SOURCE3 1
-    angle_coeff @angle:ca-p2-o harmonic 61.891 106.880   # SOURCE3 1
-    angle_coeff @angle:ca-p2-s harmonic 50.228 107.930   # SOURCE3 1
-    angle_coeff @angle:c-p2-c2 harmonic 49.148 97.300   # SOURCE3 1
-    angle_coeff @angle:c-p2-c harmonic 48.369 90.100   # SOURCE3 1
-    angle_coeff @angle:ce-p2-o harmonic 62.381 107.440   # SOURCE3 1
-    angle_coeff @angle:ce-p2-s harmonic 51.184 105.540   # SOURCE3 1
-    angle_coeff @angle:cf-p2-o harmonic 62.381 107.440   # SOURCE3 1
-    angle_coeff @angle:cf-p2-s harmonic 51.184 105.540   # SOURCE3 1
-    angle_coeff @angle:cl-p2-cl harmonic 58.906 108.700   # SOURCE3 1
-    angle_coeff @angle:cl-p2-n2 harmonic 68.360 103.380   # SOURCE3 1
-    angle_coeff @angle:cl-p2-o harmonic 66.726 110.570   # SOURCE3 1
-    angle_coeff @angle:cl-p2-p2 harmonic 73.823 103.110   # SOURCE3 1
-    angle_coeff @angle:cl-p2-s harmonic 55.803 110.110   # SOURCE3 1
-    angle_coeff @angle:f-p2-f harmonic 88.550 107.100   # SOURCE3 1
-    angle_coeff @angle:f-p2-n2 harmonic 86.735 103.570   # SOURCE3 1
-    angle_coeff @angle:f-p2-o harmonic 86.673 110.610   # SOURCE3 1
-    angle_coeff @angle:f-p2-p2 harmonic 89.962 103.480   # SOURCE3 1
-    angle_coeff @angle:f-p2-s harmonic 66.939 114.710   # SOURCE3 2 5.2794
-    angle_coeff @angle:hp-p2-hp harmonic 27.644 98.760   # SOURCE3 1
-    angle_coeff @angle:hp-p2-n1 harmonic 46.969 95.180   # SOURCE3 2 1.5708
-    angle_coeff @angle:hp-p2-n2 harmonic 48.480 95.540   # SOURCE3 19 4.7352
-    angle_coeff @angle:hp-p2-ne harmonic 48.264 100.100   # SOURCE3 14 6.1290
-    angle_coeff @angle:hp-p2-nf harmonic 48.264 100.100   # SOURCE3 14
-    angle_coeff @angle:hp-p2-o harmonic 48.141 105.580   # SOURCE3 1
-    angle_coeff @angle:hp-p2-p2 harmonic 47.796 101.880   # SOURCE3 27 12.9535
-    angle_coeff @angle:hp-p2-p4 harmonic 40.954 94.510   # SOURCE3 1
-    angle_coeff @angle:hp-p2-p5 harmonic 42.165 89.070   # SOURCE3 1
-    angle_coeff @angle:hp-p2-pe harmonic 47.048 97.250   # SOURCE3 16 8.8916
-    angle_coeff @angle:hp-p2-pf harmonic 47.048 97.250   # SOURCE3 16
-    angle_coeff @angle:hp-p2-s4 harmonic 32.527 89.990   # SOURCE3 1
-    angle_coeff @angle:hp-p2-s harmonic 37.377 102.520   # SOURCE3 1
-    angle_coeff @angle:hp-p2-s6 harmonic 33.031 88.130   # SOURCE3 1
-    angle_coeff @angle:i-p2-i harmonic 47.836 104.160   # SOURCE3 1
-    angle_coeff @angle:i-p2-n2 harmonic 55.025 101.770   # SOURCE3 1
-    angle_coeff @angle:i-p2-o harmonic 52.674 109.510   # SOURCE3 1
-    angle_coeff @angle:i-p2-p2 harmonic 60.877 102.630   # SOURCE3 1
-    angle_coeff @angle:i-p2-s harmonic 45.705 110.600   # SOURCE3 1
-    angle_coeff @angle:n1-p2-n1 harmonic 87.795 86.220   # HF/6-31G* 1
-    angle_coeff @angle:n2-p2-n2 harmonic 86.095 98.000   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n3 harmonic 83.297 100.420   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n4 harmonic 78.374 93.420   # SOURCE3 1
-    angle_coeff @angle:n2-p2-na harmonic 80.458 102.030   # SOURCE3 1
-    angle_coeff @angle:n2-p2-nh harmonic 82.457 101.870   # SOURCE3 2 0.8491
-    angle_coeff @angle:n2-p2-no harmonic 82.358 98.120   # SOURCE3 1
-    angle_coeff @angle:n2-p2-o harmonic 81.674 115.340   # SOURCE3 1
-    angle_coeff @angle:n2-p2-oh harmonic 80.728 109.720   # SOURCE3 1
-    angle_coeff @angle:n2-p2-os harmonic 85.101 102.290   # SOURCE3 1
-    angle_coeff @angle:n2-p2-p3 harmonic 77.520 99.510   # SOURCE3 1
-    angle_coeff @angle:n2-p2-p4 harmonic 75.847 101.730   # SOURCE3 1
-    angle_coeff @angle:n2-p2-p5 harmonic 79.007 93.680   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s4 harmonic 60.003 97.830   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s6 harmonic 60.149 98.140   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s harmonic 65.491 112.940   # SOURCE3 1
-    angle_coeff @angle:n2-p2-sh harmonic 64.416 100.820   # SOURCE3 1
-    angle_coeff @angle:n2-p2-ss harmonic 64.240 101.760   # SOURCE3 1
-    angle_coeff @angle:n3-p2-n3 harmonic 79.448 106.300   # SOURCE3 1
-    angle_coeff @angle:n3-p2-o harmonic 82.859 106.830   # SOURCE3 1
-    angle_coeff @angle:n3-p2-p2 harmonic 87.256 100.580   # SOURCE3 1
-    angle_coeff @angle:n3-p2-s harmonic 66.611 105.750   # SOURCE3 1
-    angle_coeff @angle:n4-p2-n4 harmonic 74.750 88.800   # SOURCE3 1
-    angle_coeff @angle:n4-p2-o harmonic 76.313 101.360   # SOURCE3 1
-    angle_coeff @angle:n4-p2-p2 harmonic 82.466 96.530   # SOURCE3 1
-    angle_coeff @angle:n4-p2-s harmonic 61.808 104.980   # SOURCE3 1
-    angle_coeff @angle:na-p2-na harmonic 75.931 106.100   # SOURCE3 1
-    angle_coeff @angle:na-p2-o harmonic 80.149 107.460   # SOURCE3 1
-    angle_coeff @angle:na-p2-s harmonic 64.498 108.150   # SOURCE3 1
-    angle_coeff @angle:ne-p2-o harmonic 85.784 107.710   # SOURCE3 1
-    angle_coeff @angle:ne-p2-s harmonic 68.411 105.500   # SOURCE3 1
-    angle_coeff @angle:nf-p2-o harmonic 85.784 107.710   # SOURCE3 1
-    angle_coeff @angle:nf-p2-s harmonic 68.411 105.500   # SOURCE3 1
-    angle_coeff @angle:nh-p2-nh harmonic 79.891 104.000   # SOURCE3 1
-    angle_coeff @angle:nh-p2-o harmonic 82.088 108.110   # SOURCE3 2 0.6773
-    angle_coeff @angle:nh-p2-p2 harmonic 84.120 107.730   # SOURCE3 3 3.1678
-    angle_coeff @angle:nh-p2-s harmonic 65.274 109.620   # SOURCE3 2 1.7725
-    angle_coeff @angle:n-p2-n2 harmonic 82.195 98.850   # SOURCE3 1
-    angle_coeff @angle:n-p2-o harmonic 81.559 105.080   # SOURCE3 1
-    angle_coeff @angle:no-p2-no harmonic 79.425 98.200   # SOURCE3 1
-    angle_coeff @angle:no-p2-o harmonic 81.482 104.870   # SOURCE3 1
-    angle_coeff @angle:no-p2-p2 harmonic 82.518 108.570   # SOURCE3 3 8.2121
-    angle_coeff @angle:no-p2-s harmonic 64.423 109.060   # SOURCE3 2 5.4074
-    angle_coeff @angle:n-p2-p2 harmonic 85.198 102.120   # SOURCE3 1
-    angle_coeff @angle:n-p2-s harmonic 63.562 112.340   # SOURCE3 1
-    angle_coeff @angle:oh-p2-oh harmonic 83.880 100.100   # SOURCE3 1
-    angle_coeff @angle:oh-p2-p2 harmonic 85.099 107.820   # SOURCE3 2 2.6708
-    angle_coeff @angle:oh-p2-s harmonic 66.041 109.750   # SOURCE3 1
-    angle_coeff @angle:o-p2-o harmonic 82.822 119.960   # SOURCE3 1
-    angle_coeff @angle:o-p2-oh harmonic 82.704 110.460   # SOURCE3 1
-    angle_coeff @angle:o-p2-os harmonic 85.052 108.810   # SOURCE3 1
-    angle_coeff @angle:o-p2-p2 harmonic 84.879 114.230   # SOURCE3 1
-    angle_coeff @angle:o-p2-p3 harmonic 75.364 106.690   # SOURCE3 1
-    angle_coeff @angle:o-p2-p4 harmonic 75.313 104.370   # SOURCE3 1
-    angle_coeff @angle:o-p2-p5 harmonic 75.237 104.490   # SOURCE3 1
-    angle_coeff @angle:o-p2-pe harmonic 72.675 145.960   # SOURCE3 1
-    angle_coeff @angle:o-p2-pf harmonic 72.675 145.960   # SOURCE3 1
-    angle_coeff @angle:o-p2-s4 harmonic 57.795 106.590   # SOURCE3 1
-    angle_coeff @angle:o-p2-s6 harmonic 58.473 105.040   # SOURCE3 1
-    angle_coeff @angle:o-p2-s harmonic 65.598 117.420   # SOURCE3 1
-    angle_coeff @angle:o-p2-sh harmonic 62.592 109.600   # SOURCE3 1
-    angle_coeff @angle:os-p2-os harmonic 87.712 98.300   # SOURCE3 1
-    angle_coeff @angle:os-p2-p2 harmonic 88.869 101.460   # SOURCE3 1
-    angle_coeff @angle:o-p2-ss harmonic 62.723 109.600   # SOURCE3 1
-    angle_coeff @angle:os-p2-s harmonic 67.319 108.470   # SOURCE3 3 1.7065
-    angle_coeff @angle:p2-p2-n2 harmonic 90.057 97.400   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p3 harmonic 83.101 101.730   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p4 harmonic 82.238 101.980   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p5 harmonic 83.299 99.330   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s4 harmonic 65.891 95.730   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s6 harmonic 66.042 95.950   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s harmonic 69.717 111.280   # SOURCE3 1
-    angle_coeff @angle:p2-p2-sh harmonic 64.935 113.940   # SOURCE3 3 8.5009
-    angle_coeff @angle:p3-p2-p3 harmonic 77.638 101.000   # SOURCE3 1
-    angle_coeff @angle:p3-p2-s harmonic 61.492 113.280   # SOURCE3 2 6.7035
-    angle_coeff @angle:p4-p2-s harmonic 63.615 103.890   # SOURCE3 1
-    angle_coeff @angle:p5-p2-p5 harmonic 81.461 89.400   # SOURCE3 1
-    angle_coeff @angle:p5-p2-s harmonic 64.429 101.210   # SOURCE3 1
-    angle_coeff @angle:pe-p2-s harmonic 69.635 106.350   # SOURCE3 1
-    angle_coeff @angle:pf-p2-s harmonic 69.635 106.350   # SOURCE3 1
-    angle_coeff @angle:s4-p2-s4 harmonic 50.406 85.300   # SOURCE3 1
-    angle_coeff @angle:s6-p2-s6 harmonic 47.194 98.200   # SOURCE3 1
-    angle_coeff @angle:sh-p2-sh harmonic 52.119 98.500   # SOURCE3 1
-    angle_coeff @angle:s-p2-s harmonic 55.726 106.600   # SOURCE3 1
-    angle_coeff @angle:s-p2-s4 harmonic 49.051 105.290   # SOURCE3 1
-    angle_coeff @angle:s-p2-s6 harmonic 48.843 106.930   # SOURCE3 1
-    angle_coeff @angle:s-p2-sh harmonic 51.478 110.730   # SOURCE3 2 0.0232
-    angle_coeff @angle:s-p2-ss harmonic 50.784 114.140   # SOURCE3 4 5.9223
-    angle_coeff @angle:ss-p2-ss harmonic 52.411 97.900   # SOURCE3 1
-    angle_coeff @angle:br-p3-br harmonic 51.098 103.540   # SOURCE3 1
-    angle_coeff @angle:br-p3-hp harmonic 32.984 96.360   # SOURCE3 4 0.6701
-    angle_coeff @angle:c1-p3-c1 harmonic 48.612 100.500   # SOURCE3 1
-    angle_coeff @angle:c1-p3-f harmonic 66.318 96.900   # SOURCE2 1
-    angle_coeff @angle:c1-p3-hp harmonic 34.779 97.670   # SOURCE3 2
-    angle_coeff @angle:c2-p3-c2 harmonic 47.149 101.770   # SOURCE3 3
-    angle_coeff @angle:c2-p3-hp harmonic 34.073 97.850   # SOURCE3 4
-    angle_coeff @angle:c3-p3-c3 harmonic 47.098 99.350   # SOURCE3_SOURCE5 108 0.9814
-    angle_coeff @angle:c3-p3-ca harmonic 46.899 101.940   # SOURCE3 2
-    angle_coeff @angle:c3-p3-cl harmonic 54.343 99.890   # SOURCE3 1
-    angle_coeff @angle:c3-p3-f harmonic 64.355 97.800   # SOURCE2 1
-    angle_coeff @angle:c3-p3-hp harmonic 33.769 97.480   # SOURCE3_SOURCE5 20 0.3444
-    angle_coeff @angle:c3-p3-n2 harmonic 61.301 96.550   # SOURCE3 2
-    angle_coeff @angle:c3-p3-n3 harmonic 60.308 101.410   # SOURCE3_SOURCE5 22 1.5604
-    angle_coeff @angle:c3-p3-n4 harmonic 59.355 96.940   # SOURCE3 6 0.4815
-    angle_coeff @angle:c3-p3-n harmonic 59.620 101.770   # SOURCE3 12 2.4449
-    angle_coeff @angle:c3-p3-na harmonic 60.213 100.170   # SOURCE3 4 0.0554
-    angle_coeff @angle:c3-p3-nh harmonic 59.410 104.500   # SOURCE3 2
-    angle_coeff @angle:c3-p3-no harmonic 59.922 96.980   # SOURCE3 2
-    angle_coeff @angle:c3-p3-o harmonic 60.035 111.670   # SOURCE3 28 5.3387
-    angle_coeff @angle:c3-p3-oh harmonic 62.034 98.210   # SOURCE3 2
-    angle_coeff @angle:c3-p3-os harmonic 61.657 99.530   # SOURCE3 3 1.7678
-    angle_coeff @angle:c3-p3-p3 harmonic 58.575 99.880   # SOURCE3_SOURCE5 26 1.6230
-    angle_coeff @angle:c3-p3-p5 harmonic 58.297 100.900   # SOURCE3 10 2.7070
-    angle_coeff @angle:c3-p3-s4 harmonic 47.756 98.880   # SOURCE3 8 6.2235
-    angle_coeff @angle:c3-p3-s6 harmonic 47.355 101.180   # SOURCE3 12 6.4536
-    angle_coeff @angle:c3-p3-sh harmonic 47.131 98.710   # SOURCE3 2
-    angle_coeff @angle:c3-p3-ss harmonic 47.137 99.370   # SOURCE3 2
-    angle_coeff @angle:ca-p3-ca harmonic 47.814 99.860   # SOURCE3 1
-    angle_coeff @angle:ca-p3-hp harmonic 34.261 97.500   # SOURCE3 2
-    angle_coeff @angle:c-p3-c3 harmonic 47.331 97.060   # SOURCE3 3 1.1490
-    angle_coeff @angle:c-p3-c harmonic 46.120 100.900   # SOURCE3 1
-    angle_coeff @angle:c-p3-hp harmonic 33.554 96.550   # SOURCE3 6 0.5223
-    angle_coeff @angle:cl-p3-cl harmonic 62.437 102.820   # SOURCE3 1
-    angle_coeff @angle:cl-p3-f harmonic 72.784 99.200   # SOURCE2 1
-    angle_coeff @angle:cl-p3-hp harmonic 38.308 96.300   # SOURCE3 3 0.6203
-    angle_coeff @angle:c-p3-os harmonic 67.637 81.320   # SOURCE3 1
-    angle_coeff @angle:cx-p3-hp harmonic 34.036 95.200   # SOURCE2 1
-    angle_coeff @angle:f-p3-f harmonic 90.383 97.400   # SOURCE2 8 1.6636
-    angle_coeff @angle:f-p3-hp harmonic 48.664 96.410   # SOURCE3 2
-    angle_coeff @angle:f-p3-n3 harmonic 83.292 100.600   # SOURCE2 1
-    angle_coeff @angle:f-p3-os harmonic 85.509 99.230   # SOURCE2_SOURCE5 5 0.5316
-    angle_coeff @angle:f-p3-p3 harmonic 77.745 97.200   # SOURCE2 1
-    angle_coeff @angle:hp-p3-hp harmonic 26.638 95.220   # SOURCE3_SOURCE5 51 2.1059
-    angle_coeff @angle:hp-p3-i harmonic 29.813 96.190   # SOURCE3 4 0.6454
-    angle_coeff @angle:hp-p3-n1 harmonic 47.221 92.980   # HF/6-31G* 1
-    angle_coeff @angle:hp-p3-n2 harmonic 43.917 98.280   # SOURCE3 10 1.8860
-    angle_coeff @angle:hp-p3-n3 harmonic 45.466 94.460   # SOURCE3 2
-    angle_coeff @angle:hp-p3-n4 harmonic 42.822 93.210   # SOURCE3 2
-    angle_coeff @angle:hp-p3-n harmonic 44.516 95.150   # SOURCE3 2
-    angle_coeff @angle:hp-p3-na harmonic 44.183 97.270   # SOURCE3 12 0.9318
-    angle_coeff @angle:hp-p3-nh harmonic 45.553 94.100   # SOURCE3 2
-    angle_coeff @angle:hp-p3-no harmonic 43.557 93.060   # SOURCE3 2
-    angle_coeff @angle:hp-p3-o harmonic 48.052 101.020   # SOURCE3 2
-    angle_coeff @angle:hp-p3-oh harmonic 46.151 95.950   # SOURCE3 2
-    angle_coeff @angle:hp-p3-os harmonic 45.868 97.350   # SOURCE3 6 2.8326
-    angle_coeff @angle:hp-p3-p2 harmonic 40.595 99.110   # SOURCE3 16 4.3022
-    angle_coeff @angle:hp-p3-p3 harmonic 40.175 95.520   # SOURCE3 4 0.0844
-    angle_coeff @angle:hp-p3-p4 harmonic 40.047 95.950   # SOURCE3 6 0.0489
-    angle_coeff @angle:hp-p3-p5 harmonic 40.189 95.540   # SOURCE3 2
-    angle_coeff @angle:hp-p3-s4 harmonic 33.215 95.490   # SOURCE3 2
-    angle_coeff @angle:hp-p3-s6 harmonic 33.822 92.950   # SOURCE3 2
-    angle_coeff @angle:hp-p3-sh harmonic 32.748 94.210   # SOURCE3 2
-    angle_coeff @angle:hp-p3-ss harmonic 32.846 94.610   # SOURCE3 2
-    angle_coeff @angle:i-p3-i harmonic 49.016 105.250   # SOURCE3 1
-    angle_coeff @angle:n1-p3-n1 harmonic 86.652 90.440   # HF/6-31G* 1
-    angle_coeff @angle:n2-p3-n2 harmonic 76.240 103.460   # SOURCE3 1
-    angle_coeff @angle:n3-p3-n3 harmonic 74.122 113.800   # SOURCE3 1
-    angle_coeff @angle:n3-p3-o harmonic 80.756 107.100   # SOURCE3 4
-    angle_coeff @angle:n3-p3-oh harmonic 80.929 98.360   # SOURCE3 1
-    angle_coeff @angle:n4-p3-n4 harmonic 72.570 100.530   # SOURCE3 1
-    angle_coeff @angle:na-p3-na harmonic 75.328 106.220   # SOURCE3 1
-    angle_coeff @angle:nh-p3-nh harmonic 75.698 109.110   # SOURCE3 1
-    angle_coeff @angle:n-p3-n harmonic 75.573 104.580   # SOURCE3 1
-    angle_coeff @angle:n-p3-o harmonic 80.307 104.990   # SOURCE3 4
-    angle_coeff @angle:no-p3-no harmonic 74.810 98.330   # SOURCE3 1
-    angle_coeff @angle:oh-p3-oh harmonic 79.802 104.480   # SOURCE3 1
-    angle_coeff @angle:o-p3-o harmonic 81.687 122.180   # SOURCE3 2 7.8556
-    angle_coeff @angle:o-p3-p3 harmonic 70.126 116.740   # SOURCE3 14 0.7525
-    angle_coeff @angle:o-p3-p5 harmonic 73.068 107.620   # SOURCE3 4
-    angle_coeff @angle:o-p3-s4 harmonic 59.257 110.700   # SOURCE3 4 0.7259
-    angle_coeff @angle:o-p3-s6 harmonic 60.626 106.660   # SOURCE3 6 3.4017
-    angle_coeff @angle:os-p3-os harmonic 81.795 99.760   # SOURCE3_SOURCE5 8 1.2613
-    angle_coeff @angle:p2-p3-p2 harmonic 76.665 103.580   # SOURCE3 1
-    angle_coeff @angle:p3-p3-p3 harmonic 73.903 105.310   # SOURCE3 4 3.5864
-    angle_coeff @angle:p4-p3-p4 harmonic 76.119 99.090   # SOURCE3 1
-    angle_coeff @angle:p5-p3-p5 harmonic 76.218 99.100   # SOURCE3 1
-    angle_coeff @angle:s4-p3-s4 harmonic 49.282 98.260   # SOURCE3 1
-    angle_coeff @angle:s6-p3-s6 harmonic 49.641 97.780   # SOURCE3 1
-    angle_coeff @angle:sh-p3-sh harmonic 46.105 107.580   # SOURCE3 1
-    angle_coeff @angle:s-p3-s harmonic 42.980 131.320   # SOURCE3 1
-    angle_coeff @angle:ss-p3-ss harmonic 45.990 109.240   # SOURCE3 1
-    angle_coeff @angle:br-p4-br harmonic 50.850 110.410   # SOURCE3 1
-    angle_coeff @angle:br-p4-o harmonic 57.453 124.800   # SOURCE3 1
-    angle_coeff @angle:c2-p4-c2 harmonic 46.901 104.210   # SOURCE3 1
-    angle_coeff @angle:c2-p4-hp harmonic 34.221 99.500   # SOURCE3 2
-    angle_coeff @angle:c2-p4-o harmonic 60.517 113.590   # SOURCE3 1
-    angle_coeff @angle:c3-p4-c3 harmonic 46.849 102.550   # SOURCE3 4 0.0192
-    angle_coeff @angle:c3-p4-n2 harmonic 60.249 103.170   # SOURCE3 1
-    angle_coeff @angle:c3-p4-n3 harmonic 60.876 102.370   # SOURCE3 1
-    angle_coeff @angle:c3-p4-n4 harmonic 57.893 99.570   # SOURCE3 1
-    angle_coeff @angle:c3-p4-n harmonic 60.075 103.260   # SOURCE3 1
-    angle_coeff @angle:c3-p4-na harmonic 58.423 117.670   # SOURCE3 5 19.0404
-    angle_coeff @angle:c3-p4-nh harmonic 60.622 102.790   # SOURCE3 1
-    angle_coeff @angle:c3-p4-no harmonic 58.960 99.800   # SOURCE3 3 0.2151
-    angle_coeff @angle:c3-p4-o harmonic 59.565 115.670   # SOURCE3_SOURCE5 41 1.9882
-    angle_coeff @angle:c3-p4-oh harmonic 62.836 98.560   # SOURCE3 2 0.4558
-    angle_coeff @angle:c3-p4-os harmonic 63.080 98.010   # SOURCE3 2 0.0931
-    angle_coeff @angle:c3-p4-p2 harmonic 56.813 109.270   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p3 harmonic 57.663 103.530   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p4 harmonic 61.536 102.120   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p5 harmonic 57.093 104.150   # SOURCE3 1
-    angle_coeff @angle:c3-p4-sh harmonic 47.201 100.170   # SOURCE3 2 0.0815
-    angle_coeff @angle:c3-p4-ss harmonic 47.127 101.190   # SOURCE3 1
-    angle_coeff @angle:ca-p4-ca harmonic 46.528 107.770   # SOURCE3 1
-    angle_coeff @angle:ca-p4-o harmonic 61.439 111.640   # SOURCE3 1
-    angle_coeff @angle:cl-p4-cl harmonic 62.229 103.510   # SOURCE3 1
-    angle_coeff @angle:cl-p4-o harmonic 66.762 116.530   # SOURCE3 2
-    angle_coeff @angle:hp-p4-hp harmonic 27.316 99.210   # SOURCE3 4 6.4572
-    angle_coeff @angle:hp-p4-n1 harmonic 45.702 99.910   # HF/6-31G* 1
-    angle_coeff @angle:hp-p4-o harmonic 47.223 109.350   # SOURCE3 6 10.8284
-    angle_coeff @angle:hp-p4-p3 harmonic 39.333 98.960   # SOURCE3 4
-    angle_coeff @angle:hp-p4-s harmonic 30.046 110.240   # SOURCE3 4 4.1081
-    angle_coeff @angle:i-p4-i harmonic 51.559 113.220   # SOURCE3 2 6.7916
-    angle_coeff @angle:i-p4-o harmonic 59.585 110.220   # SOURCE3 4 9.7726
-    angle_coeff @angle:n1-p4-n1 harmonic 81.177 100.610   # HF/6-31G* 1
-    angle_coeff @angle:n1-p4-o harmonic 79.782 114.590   # HF/6-31G* 1
-    angle_coeff @angle:n2-p4-n2 harmonic 78.358 102.540   # SOURCE3 1
-    angle_coeff @angle:n2-p4-o harmonic 76.567 120.280   # SOURCE3 1
-    angle_coeff @angle:n3-p4-o harmonic 79.727 113.270   # SOURCE3 1
-    angle_coeff @angle:n4-p4-o harmonic 74.226 107.610   # SOURCE3 1
-    angle_coeff @angle:na-p4-o harmonic 84.731 110.600   # SOURCE3 5 1.3133
-    angle_coeff @angle:nh-p4-nh harmonic 82.137 95.300   # SOURCE3 1
-    angle_coeff @angle:nh-p4-o harmonic 78.559 115.860   # SOURCE3 3 3.2712
-    angle_coeff @angle:n-p4-o harmonic 77.006 117.990   # SOURCE3 1
-    angle_coeff @angle:no-p4-o harmonic 73.956 114.690   # SOURCE3 3 0.1070
-    angle_coeff @angle:oh-p4-oh harmonic 85.208 95.710   # SOURCE3 1
-    angle_coeff @angle:o-p4-o harmonic 84.013 117.220   # SOURCE3 6 2.7792
-    angle_coeff @angle:o-p4-oh harmonic 79.987 117.390   # SOURCE3 4 1.0083
-    angle_coeff @angle:o-p4-os harmonic 80.383 116.670   # SOURCE3 4 0.6923
-    angle_coeff @angle:o-p4-p2 harmonic 69.856 121.350   # SOURCE3 1
-    angle_coeff @angle:o-p4-p3 harmonic 70.923 114.000   # SOURCE3 3 0.6663
-    angle_coeff @angle:o-p4-p4 harmonic 75.914 116.430   # SOURCE3 1
-    angle_coeff @angle:o-p4-p5 harmonic 71.622 109.760   # SOURCE3 1
-    angle_coeff @angle:o-p4-s4 harmonic 54.866 112.190   # SOURCE3 1
-    angle_coeff @angle:o-p4-s6 harmonic 54.029 113.890   # SOURCE3 1
-    angle_coeff @angle:o-p4-s harmonic 57.277 112.780   # SOURCE3 2
-    angle_coeff @angle:o-p4-sh harmonic 56.730 118.090   # SOURCE3 1
-    angle_coeff @angle:os-p4-os harmonic 83.473 100.340   # SOURCE3 1
-    angle_coeff @angle:o-p4-ss harmonic 57.476 116.140   # SOURCE3 4 1.0636
-    angle_coeff @angle:p2-p4-p2 harmonic 73.236 110.710   # SOURCE3 1
-    angle_coeff @angle:p3-p4-p3 harmonic 70.664 114.980   # SOURCE3 1
-    angle_coeff @angle:p4-p4-p4 harmonic 79.664 107.380   # SOURCE3 1
-    angle_coeff @angle:p5-p4-p5 harmonic 72.301 107.780   # SOURCE3 1
-    angle_coeff @angle:s4-p4-s4 harmonic 46.168 96.240   # SOURCE3 1
-    angle_coeff @angle:s6-p4-s6 harmonic 44.412 102.360   # SOURCE3 1
-    angle_coeff @angle:sh-p4-sh harmonic 48.494 98.810   # SOURCE3 1
-    angle_coeff @angle:s-p4-s harmonic 46.079 106.300   # SOURCE3 2 25.0119
-    angle_coeff @angle:ss-p4-ss harmonic 47.422 104.410   # SOURCE3 1
-    angle_coeff @angle:br-p5-br harmonic 51.952 103.380   # SOURCE3 1
-    angle_coeff @angle:br-p5-o harmonic 59.322 114.650   # SOURCE3 3 1.0910
-    angle_coeff @angle:br-p5-oh harmonic 62.204 102.920   # SOURCE3 4 0.5468
-    angle_coeff @angle:c1-p5-c1 harmonic 49.058 102.890   # SOURCE3 1
-    angle_coeff @angle:c1-p5-o harmonic 61.836 115.770   # SOURCE3 2
-    angle_coeff @angle:c1-p5-oh harmonic 63.769 102.790   # SOURCE3 2
-    angle_coeff @angle:c2-p5-c2 harmonic 45.370 106.560   # SOURCE3 1
-    angle_coeff @angle:c2-p5-o harmonic 60.781 109.520   # SOURCE4_SOURCE5 15 2.0293
-    angle_coeff @angle:c2-p5-oh harmonic 61.672 101.690   # SOURCE3 1
-    angle_coeff @angle:c2-p5-os harmonic 63.109 97.120   # SOURCE3_SOURCE5 6 0.9178
-    angle_coeff @angle:c3-p5-c3 harmonic 46.061 106.000   # SOURCE3_SOURCE5 107 1.6965
-    angle_coeff @angle:c3-p5-hp harmonic 33.063 103.260   # SOURCE4_SOURCE5 20 1.3795
-    angle_coeff @angle:c3-p5-n3 harmonic 60.649 104.400   # SOURCE3_SOURCE5 10 1.8148
-    angle_coeff @angle:c3-p5-o harmonic 60.550 112.500   # SOURCE3 23 4.4203
-    angle_coeff @angle:c3-p5-oh harmonic 61.886 102.690   # SOURCE3_SOURCE5 389 1.5370
-    angle_coeff @angle:c3-p5-os harmonic 62.476 100.770   # SOURCE4 51 2.0928
-    angle_coeff @angle:c3-p5-p4 harmonic 56.514 106.270   # SOURCE3 1
-    angle_coeff @angle:c3-p5-s harmonic 46.672 114.400   # SOURCE3_SOURCE5 36 1.0844
-    angle_coeff @angle:c3-p5-ss harmonic 45.854 105.940   # SOURCE3_SOURCE5 24 1.6358
-    angle_coeff @angle:ca-p5-ca harmonic 46.780 107.900   # SOURCE3_SOURCE5 5 0.5519
-    angle_coeff @angle:ca-p5-o harmonic 61.263 113.980   # SOURCE3 1
-    angle_coeff @angle:ca-p5-oh harmonic 63.154 101.770   # SOURCE3 1
-    angle_coeff @angle:ca-p5-os harmonic 62.551 103.750   # SOURCE3 1
-    angle_coeff @angle:c-p5-c harmonic 45.421 104.160   # SOURCE3 1
-    angle_coeff @angle:cl-p5-cl harmonic 62.172 103.700   # SOURCE2 1
-    angle_coeff @angle:cl-p5-o harmonic 68.012 112.650   # SOURCE3_SOURCE5 7 1.0635
-    angle_coeff @angle:cl-p5-oh harmonic 70.253 102.440   # SOURCE3 2
-    angle_coeff @angle:c-p5-o harmonic 60.972 107.100   # SOURCE4_SOURCE5 37 0.4646
-    angle_coeff @angle:c-p5-oh harmonic 61.112 102.120   # SOURCE3 1
-    angle_coeff @angle:f-p5-f harmonic 92.407 92.220   # SOURCE2_SOURCE5 19 1.3661
-    angle_coeff @angle:f-p5-o harmonic 85.135 112.070   # SOURCE4_SOURCE5 15 0.5195
-    angle_coeff @angle:f-p5-oh harmonic 85.837 101.980   # SOURCE3 2
-    angle_coeff @angle:f-p5-os harmonic 85.720 102.270   # SOURCE4_SOURCE5 16 1.0230
-    angle_coeff @angle:f-p5-s harmonic 61.598 117.400   # SOURCE2 1
-    angle_coeff @angle:hp-p5-hp harmonic 25.816 100.550   # SOURCE3_SOURCE5 11 0.5508
-    angle_coeff @angle:hp-p5-n1 harmonic 46.858 101.320   # HF/6-31G* 1
-    angle_coeff @angle:hp-p5-o harmonic 45.433 115.080   # SOURCE3_SOURCE5 27 1.7749
-    angle_coeff @angle:hp-p5-oh harmonic 45.976 101.570   # SOURCE3_SOURCE5 16 1.3736
-    angle_coeff @angle:hp-p5-s harmonic 31.882 119.200   # SOURCE2 1
-    angle_coeff @angle:i-p5-i harmonic 48.013 107.170   # SOURCE3 1
-    angle_coeff @angle:i-p5-o harmonic 52.148 115.930   # SOURCE3 3 0.0415
-    angle_coeff @angle:i-p5-oh harmonic 55.980 102.260   # SOURCE3 4 1.9577
-    angle_coeff @angle:n1-p5-n1 harmonic 86.407 101.550   # HF/6-31G* 1
-    angle_coeff @angle:n1-p5-o harmonic 83.757 113.780   # HF/6-31G* 1
-    angle_coeff @angle:n2-p5-n2 harmonic 82.960 106.340   # SOURCE3 1
-    angle_coeff @angle:n2-p5-o harmonic 82.994 113.530   # SOURCE3 1
-    angle_coeff @angle:n2-p5-oh harmonic 84.118 102.400   # SOURCE3 1
-    angle_coeff @angle:n3-p5-n3 harmonic 80.585 103.370   # SOURCE4 47 2.1009
-    angle_coeff @angle:n3-p5-nh harmonic 80.369 103.840   # SOURCE4_SOURCE5 11 1.8670
-    angle_coeff @angle:n3-p5-o harmonic 80.416 114.640   # SOURCE4 76 2.2728
-    angle_coeff @angle:n3-p5-oh harmonic 81.248 104.990   # SOURCE3_SOURCE5 18 0.6974
-    angle_coeff @angle:n3-p5-os harmonic 82.342 102.230   # SOURCE4_SOURCE5 90 2.1717
-    angle_coeff @angle:n3-p5-s harmonic 60.056 116.560   # SOURCE4_SOURCE5 28 0.9342
-    angle_coeff @angle:n4-p5-n4 harmonic 73.942 102.200   # SOURCE3 1
-    angle_coeff @angle:n4-p5-o harmonic 77.060 109.780   # SOURCE3 5 2.7519
-    angle_coeff @angle:n4-p5-oh harmonic 79.407 98.480   # SOURCE3 6 0.4104
-    angle_coeff @angle:n4-p5-os harmonic 81.044 94.550   # SOURCE3 2
-    angle_coeff @angle:na-p5-na harmonic 76.550 108.570   # SOURCE3 1
-    angle_coeff @angle:na-p5-o harmonic 79.422 113.430   # SOURCE3 11 0.8968
-    angle_coeff @angle:na-p5-oh harmonic 81.176 102.070   # SOURCE3 16 1.4144
-    angle_coeff @angle:na-p5-os harmonic 80.790 103.060   # SOURCE3 4 0.7463
-    angle_coeff @angle:nh-p5-nh harmonic 82.064 99.510   # SOURCE3 1
-    angle_coeff @angle:nh-p5-o harmonic 80.296 114.860   # SOURCE3_SOURCE5 11 1.6006
-    angle_coeff @angle:nh-p5-oh harmonic 82.027 102.910   # SOURCE3_SOURCE5 6 0.9034
-    angle_coeff @angle:nh-p5-os harmonic 81.134 105.200   # SOURCE3_SOURCE5 6 2.0688
-    angle_coeff @angle:n-p5-n3 harmonic 79.065 104.310   # SOURCE4_SOURCE5 28 1.2397
-    angle_coeff @angle:n-p5-n harmonic 78.462 103.090   # SOURCE3 1
-    angle_coeff @angle:n-p5-o harmonic 79.797 112.180   # SOURCE4_SOURCE5 14 1.5068
-    angle_coeff @angle:n-p5-oh harmonic 80.973 102.440   # SOURCE3 4 0.0999
-    angle_coeff @angle:no-p5-no harmonic 76.253 95.680   # SOURCE3 1
-    angle_coeff @angle:no-p5-o harmonic 75.912 112.750   # SOURCE3 4 3.3684
-    angle_coeff @angle:no-p5-oh harmonic 78.162 101.350   # SOURCE3 2
-    angle_coeff @angle:no-p5-os harmonic 78.031 101.700   # SOURCE3 4 0.0565
-    angle_coeff @angle:n-p5-os harmonic 81.763 100.480   # SOURCE3 2
-    angle_coeff @angle:oh-p5-oh harmonic 83.590 102.690   # SOURCE3_SOURCE5 359 1.1644
-    angle_coeff @angle:oh-p5-os harmonic 83.902 101.940   # SOURCE3_SOURCE5 591 1.1251
-    angle_coeff @angle:oh-p5-p2 harmonic 75.094 103.530   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p3 harmonic 74.007 103.830   # SOURCE3 13 0.4303
-    angle_coeff @angle:oh-p5-p4 harmonic 74.032 101.790   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p5 harmonic 80.103 100.450   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s4 harmonic 61.903 103.240   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s6 harmonic 62.438 101.480   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s harmonic 62.070 111.300   # SOURCE3_SOURCE5 8 1.1112
-    angle_coeff @angle:oh-p5-sh harmonic 61.449 101.410   # SOURCE3 2
-    angle_coeff @angle:oh-p5-ss harmonic 59.814 104.090   # SOURCE3_SOURCE5 23 1.4682
-    angle_coeff @angle:o-p5-o harmonic 85.510 115.800   # SOURCE3 17 5.7902
-    angle_coeff @angle:o-p5-oh harmonic 81.901 115.210   # SOURCE4_SOURCE5 1716 1.3221
-    angle_coeff @angle:o-p5-os harmonic 81.819 115.460   # SOURCE3_SOURCE5 843 2.3835
-    angle_coeff @angle:o-p5-p2 harmonic 71.892 114.600   # SOURCE3 1
-    angle_coeff @angle:o-p5-p3 harmonic 70.584 115.480   # SOURCE3 9 2.1084
-    angle_coeff @angle:o-p5-p4 harmonic 70.090 114.660   # SOURCE3 1
-    angle_coeff @angle:o-p5-p5 harmonic 76.354 113.440   # SOURCE3 1
-    angle_coeff @angle:o-p5-s4 harmonic 60.725 110.230   # SOURCE3 1
-    angle_coeff @angle:o-p5-s6 harmonic 60.311 111.750   # SOURCE3 1
-    angle_coeff @angle:o-p5-s harmonic 61.702 116.940   # SOURCE3 3 2.9506
-    angle_coeff @angle:o-p5-sh harmonic 58.488 114.560   # SOURCE3 3 1.7645
-    angle_coeff @angle:os-p5-os harmonic 83.949 101.840   # SOURCE4_SOURCE5 608 1.9896
-    angle_coeff @angle:os-p5-p3 harmonic 74.065 103.670   # SOURCE3 2
-    angle_coeff @angle:os-p5-p5 harmonic 78.545 104.480   # SOURCE3 1
-    angle_coeff @angle:os-p5-s4 harmonic 62.122 102.520   # SOURCE3 1
-    angle_coeff @angle:os-p5-s6 harmonic 62.313 101.890   # SOURCE3 1
-    angle_coeff @angle:o-p5-ss harmonic 57.641 114.340   # SOURCE3_SOURCE5 37 1.7416
-    angle_coeff @angle:os-p5-s harmonic 60.508 117.130   # SOURCE4_SOURCE5 200 0.8203
-    angle_coeff @angle:os-p5-sh harmonic 61.258 102.050   # SOURCE3_SOURCE5 7 0.5915
-    angle_coeff @angle:os-p5-ss harmonic 60.283 102.480   # SOURCE4_SOURCE5 70 1.4633
-    angle_coeff @angle:p2-p5-p2 harmonic 74.412 107.140   # SOURCE3 1
-    angle_coeff @angle:p3-p5-p3 harmonic 73.965 105.230   # SOURCE3 3 5.1024
-    angle_coeff @angle:p4-p5-p4 harmonic 74.460 101.620   # SOURCE3 1
-    angle_coeff @angle:p5-p5-p5 harmonic 76.997 112.720   # SOURCE3 1
-    angle_coeff @angle:s6-p5-s6 harmonic 48.731 105.180   # SOURCE3 1
-    angle_coeff @angle:sh-p5-sh harmonic 47.889 104.560   # SOURCE3 1
-    angle_coeff @angle:sh-p5-ss harmonic 46.903 107.130   # SOURCE3 1
-    angle_coeff @angle:s-p5-s harmonic 49.342 114.130   # SOURCE3 1
-    angle_coeff @angle:ss-p5-ss harmonic 45.986 109.610   # SOURCE3 1
-    angle_coeff @angle:cd-pc-n harmonic 66.016 90.800   # SOURCE3 3 2.3423
-    angle_coeff @angle:cd-pc-na harmonic 66.396 90.180   # SOURCE3 81 2.7619
-    angle_coeff @angle:cc-pd-n harmonic 66.016 90.800   # SOURCE3 3
-    angle_coeff @angle:cc-pd-na harmonic 66.396 90.180   # SOURCE3 81
-    angle_coeff @angle:c2-pe-ca harmonic 49.088 101.440   # SOURCE3 3 0.7177
-    angle_coeff @angle:c2-pe-ce harmonic 48.888 103.010   # SOURCE3 4 1.4470
-    angle_coeff @angle:c2-pe-cg harmonic 51.641 104.030   # SOURCE3 3 3.8740
-    angle_coeff @angle:c2-pe-n2 harmonic 69.448 94.140   # SOURCE3 1
-    angle_coeff @angle:c2-pe-ne harmonic 64.662 98.700   # SOURCE3 12 5.3383
-    angle_coeff @angle:c2-pe-o harmonic 63.086 115.160   # SOURCE3 2 0.0149
-    angle_coeff @angle:c2-pe-p2 harmonic 65.232 107.820   # SOURCE3 1
-    angle_coeff @angle:c2-pe-pe harmonic 61.668 102.990   # SOURCE3 9 8.2860
-    angle_coeff @angle:c2-pe-px harmonic 65.444 97.370   # SOURCE3 4 0.6655
-    angle_coeff @angle:c2-pe-py harmonic 65.200 96.710   # SOURCE3 4 1.2755
-    angle_coeff @angle:c2-pe-s harmonic 51.862 111.160   # SOURCE3 2
-    angle_coeff @angle:c2-pe-sx harmonic 48.622 95.110   # SOURCE3 4 0.2676
-    angle_coeff @angle:c2-pe-sy harmonic 47.698 95.560   # SOURCE3 2 0.0462
-    angle_coeff @angle:ca-pe-n2 harmonic 63.263 102.030   # SOURCE3 1
-    angle_coeff @angle:ca-pe-o harmonic 62.025 106.880   # SOURCE3 2 0.0018
-    angle_coeff @angle:ca-pe-p2 harmonic 65.219 100.790   # SOURCE3 1
-    angle_coeff @angle:ca-pe-pf harmonic 61.993 99.700   # SOURCE3 2
-    angle_coeff @angle:ca-pe-s harmonic 50.574 107.930   # SOURCE3 1
-    angle_coeff @angle:c-pe-c2 harmonic 48.762 97.300   # SOURCE3 3 0.0335
-    angle_coeff @angle:ce-pe-n2 harmonic 64.000 100.550   # SOURCE3 1
-    angle_coeff @angle:ce-pe-o harmonic 62.134 107.440   # SOURCE3 1
-    angle_coeff @angle:ce-pe-p2 harmonic 65.808 99.560   # SOURCE3 1
-    angle_coeff @angle:ce-pe-s harmonic 51.312 105.540   # SOURCE3 1
-    angle_coeff @angle:cg-pe-n2 harmonic 68.416 101.790   # SOURCE3 1
-    angle_coeff @angle:cg-pe-o harmonic 66.891 107.620   # SOURCE3 1
-    angle_coeff @angle:cg-pe-p2 harmonic 67.155 104.680   # SOURCE3 2 5.1435
-    angle_coeff @angle:cg-pe-s harmonic 53.387 108.600   # SOURCE3 4 2.6981
-    angle_coeff @angle:n2-pe-n2 harmonic 85.418 108.140   # SOURCE3 1
-    angle_coeff @angle:n2-pe-ne harmonic 80.952 106.800   # SOURCE3 6 4.5981
-    angle_coeff @angle:n2-pe-o harmonic 83.198 115.390   # SOURCE3 1
-    angle_coeff @angle:n2-pe-p2 harmonic 82.679 111.600   # SOURCE3 1
-    angle_coeff @angle:n2-pe-pe harmonic 76.187 109.400   # SOURCE3 1
-    angle_coeff @angle:n2-pe-px harmonic 78.660 110.300   # SOURCE3 3 6.0548
-    angle_coeff @angle:n2-pe-py harmonic 84.653 93.680   # SOURCE3 1
-    angle_coeff @angle:n2-pe-s harmonic 66.247 114.840   # SOURCE3 3 3.6512
-    angle_coeff @angle:n2-pe-sx harmonic 60.809 97.830   # SOURCE3 1
-    angle_coeff @angle:n2-pe-sy harmonic 59.570 98.140   # SOURCE3 1
-    angle_coeff @angle:ne-pe-o harmonic 80.037 110.240   # SOURCE3 3 3.8478
-    angle_coeff @angle:ne-pe-p2 harmonic 82.546 104.480   # SOURCE3 2 7.1207
-    angle_coeff @angle:ne-pe-s harmonic 65.116 109.190   # SOURCE3 5 3.6708
-    angle_coeff @angle:o-pe-o harmonic 82.114 119.960   # SOURCE3 1
-    angle_coeff @angle:o-pe-p2 harmonic 81.980 114.230   # SOURCE3 1
-    angle_coeff @angle:o-pe-pe harmonic 66.057 145.960   # SOURCE3 1
-    angle_coeff @angle:o-pe-px harmonic 81.034 104.370   # SOURCE3 1
-    angle_coeff @angle:o-pe-py harmonic 80.312 104.490   # SOURCE3 1
-    angle_coeff @angle:o-pe-s harmonic 65.783 117.420   # SOURCE3 2 0.0426
-    angle_coeff @angle:o-pe-sx harmonic 58.314 106.590   # SOURCE3 1
-    angle_coeff @angle:o-pe-sy harmonic 57.621 105.040   # SOURCE3 1
-    angle_coeff @angle:p2-pe-pe harmonic 85.030 98.240   # SOURCE3 1
-    angle_coeff @angle:p2-pe-px harmonic 83.137 108.280   # SOURCE3 2 6.2959
-    angle_coeff @angle:p2-pe-py harmonic 81.676 110.870   # SOURCE3 3 8.1645
-    angle_coeff @angle:p2-pe-s harmonic 68.307 111.280   # SOURCE3 1
-    angle_coeff @angle:p2-pe-sx harmonic 65.549 95.730   # SOURCE3 1
-    angle_coeff @angle:p2-pe-sy harmonic 64.541 95.950   # SOURCE3 1
-    angle_coeff @angle:pe-pe-s harmonic 64.452 107.910   # SOURCE3 2 1.5577
-    angle_coeff @angle:px-pe-s harmonic 66.458 107.620   # SOURCE3 2 3.7266
-    angle_coeff @angle:py-pe-s harmonic 65.679 108.730   # SOURCE3 3 5.3201
-    angle_coeff @angle:s-pe-s harmonic 43.414 178.440   # SOURCE3 1
-    angle_coeff @angle:s-pe-sx harmonic 48.826 108.320   # SOURCE3 2 3.0318
-    angle_coeff @angle:s-pe-sy harmonic 48.370 106.930   # SOURCE3 1
-    angle_coeff @angle:c2-pf-ca harmonic 49.088 101.440   # SOURCE3 3
-    angle_coeff @angle:c2-pf-cf harmonic 48.888 103.010   # SOURCE3 4
-    angle_coeff @angle:c2-pf-ch harmonic 51.641 104.030   # SOURCE3 3
-    angle_coeff @angle:c2-pf-n2 harmonic 69.448 94.140   # SOURCE3 1
-    angle_coeff @angle:c2-pf-nf harmonic 64.662 98.700   # SOURCE3 12
-    angle_coeff @angle:c2-pf-o harmonic 63.086 115.160   # SOURCE3 2
-    angle_coeff @angle:c2-pf-p2 harmonic 65.232 107.820   # SOURCE3 1
-    angle_coeff @angle:c2-pf-pf harmonic 61.668 102.990   # SOURCE3 9
-    angle_coeff @angle:c2-pf-px harmonic 65.444 97.370   # SOURCE3 4
-    angle_coeff @angle:c2-pf-py harmonic 65.200 96.710   # SOURCE3 4
-    angle_coeff @angle:c2-pf-s harmonic 51.862 111.160   # SOURCE3 2
-    angle_coeff @angle:c2-pf-sx harmonic 48.622 95.110   # SOURCE3 4
-    angle_coeff @angle:c2-pf-sy harmonic 47.698 95.560   # SOURCE3 2
-    angle_coeff @angle:ca-pf-n2 harmonic 63.263 102.030   # SOURCE3 1
-    angle_coeff @angle:ca-pf-o harmonic 62.025 106.880   # SOURCE3 2
-    angle_coeff @angle:ca-pf-p2 harmonic 65.219 100.790   # SOURCE3 1
-    angle_coeff @angle:ca-pf-pe harmonic 61.993 99.700   # SOURCE3 2
-    angle_coeff @angle:ca-pf-s harmonic 50.574 107.930   # SOURCE3 1
-    angle_coeff @angle:c-pf-c2 harmonic 48.762 97.300   # SOURCE3 3
-    angle_coeff @angle:cf-pf-n2 harmonic 64.000 100.550   # SOURCE3 1
-    angle_coeff @angle:cf-pf-o harmonic 62.134 107.440   # SOURCE3 1
-    angle_coeff @angle:cf-pf-p2 harmonic 65.808 99.560   # SOURCE3 1
-    angle_coeff @angle:cf-pf-s harmonic 51.312 105.540   # SOURCE3 1
-    angle_coeff @angle:ch-pf-n2 harmonic 68.416 101.790   # SOURCE3 1
-    angle_coeff @angle:ch-pf-o harmonic 66.891 107.620   # SOURCE3 1
-    angle_coeff @angle:ch-pf-p2 harmonic 67.155 104.680   # SOURCE3 2
-    angle_coeff @angle:ch-pf-s harmonic 53.387 108.600   # SOURCE3 4
-    angle_coeff @angle:n2-pf-n2 harmonic 85.418 108.140   # SOURCE3 1
-    angle_coeff @angle:n2-pf-nf harmonic 80.952 106.800   # SOURCE3 6
-    angle_coeff @angle:n2-pf-o harmonic 83.198 115.390   # SOURCE3 1
-    angle_coeff @angle:n2-pf-p2 harmonic 82.679 111.600   # SOURCE3 1
-    angle_coeff @angle:n2-pf-pf harmonic 76.187 109.400   # SOURCE3 1
-    angle_coeff @angle:n2-pf-px harmonic 78.660 110.300   # SOURCE3 3
-    angle_coeff @angle:n2-pf-py harmonic 84.653 93.680   # SOURCE3 1
-    angle_coeff @angle:n2-pf-s harmonic 66.247 114.840   # SOURCE3 3
-    angle_coeff @angle:n2-pf-sx harmonic 60.809 97.830   # SOURCE3 1
-    angle_coeff @angle:n2-pf-sy harmonic 59.570 98.140   # SOURCE3 1
-    angle_coeff @angle:nf-pf-o harmonic 80.037 110.240   # SOURCE3 3
-    angle_coeff @angle:nf-pf-p2 harmonic 82.546 104.480   # SOURCE3 2
-    angle_coeff @angle:nf-pf-s harmonic 65.116 109.190   # SOURCE3 5
-    angle_coeff @angle:o-pf-o harmonic 82.114 119.960   # SOURCE3 1
-    angle_coeff @angle:o-pf-p2 harmonic 81.980 114.230   # SOURCE3 1
-    angle_coeff @angle:o-pf-pf harmonic 66.057 145.960   # SOURCE3 1
-    angle_coeff @angle:o-pf-px harmonic 81.034 104.370   # SOURCE3 1
-    angle_coeff @angle:o-pf-py harmonic 80.312 104.490   # SOURCE3 1
-    angle_coeff @angle:o-pf-s harmonic 65.783 117.420   # SOURCE3 2
-    angle_coeff @angle:o-pf-sx harmonic 58.314 106.590   # SOURCE3 1
-    angle_coeff @angle:o-pf-sy harmonic 57.621 105.040   # SOURCE3 1
-    angle_coeff @angle:p2-pf-pf harmonic 85.030 98.240   # SOURCE3 1
-    angle_coeff @angle:p2-pf-px harmonic 83.137 108.280   # SOURCE3 2
-    angle_coeff @angle:p2-pf-py harmonic 81.676 110.870   # SOURCE3 3
-    angle_coeff @angle:p2-pf-s harmonic 68.307 111.280   # SOURCE3 1
-    angle_coeff @angle:p2-pf-sx harmonic 65.549 95.730   # SOURCE3 1
-    angle_coeff @angle:p2-pf-sy harmonic 64.541 95.950   # SOURCE3 1
-    angle_coeff @angle:pf-pf-s harmonic 64.452 107.910   # SOURCE3 2
-    angle_coeff @angle:px-pf-s harmonic 66.458 107.620   # SOURCE3 2
-    angle_coeff @angle:py-pf-s harmonic 65.679 108.730   # SOURCE3 3
-    angle_coeff @angle:s-pf-s harmonic 43.414 178.440   # SOURCE3 1
-    angle_coeff @angle:s-pf-sx harmonic 48.826 108.320   # SOURCE3 2
-    angle_coeff @angle:s-pf-sy harmonic 48.370 106.930   # SOURCE3 1
-    angle_coeff @angle:c3-px-ca harmonic 46.648 104.790   # SOURCE3 1
-    angle_coeff @angle:c3-px-ce harmonic 46.683 104.860   # SOURCE3 4 0.6354
-    angle_coeff @angle:c3-px-cf harmonic 46.683 104.860   # SOURCE3 4
-    angle_coeff @angle:c3-px-ne harmonic 60.976 102.460   # SOURCE3 7 1.8685
-    angle_coeff @angle:c3-px-nf harmonic 60.976 102.460   # SOURCE3 7
-    angle_coeff @angle:c3-px-o harmonic 60.307 113.790   # SOURCE3_SOURCE5 33 4.2352
-    angle_coeff @angle:c3-px-pe harmonic 61.145 105.730   # SOURCE3 10 4.4059
-    angle_coeff @angle:c3-px-pf harmonic 61.145 105.730   # SOURCE3 10
-    angle_coeff @angle:c3-px-py harmonic 58.192 103.110   # SOURCE3 3 0.8680
-    angle_coeff @angle:c3-px-sx harmonic 45.492 99.550   # SOURCE3 1
-    angle_coeff @angle:c3-px-sy harmonic 44.530 103.410   # SOURCE3 1
-    angle_coeff @angle:ca-px-ca harmonic 46.837 104.150   # SOURCE3 2 3.6168
-    angle_coeff @angle:ca-px-o harmonic 62.137 107.500   # SOURCE3 5 5.7355
-    angle_coeff @angle:c-px-c3 harmonic 46.307 101.720   # SOURCE3 1
-    angle_coeff @angle:ce-px-ce harmonic 46.926 104.210   # SOURCE3 1
-    angle_coeff @angle:ce-px-o harmonic 60.493 113.790   # SOURCE3 6 0.3877
-    angle_coeff @angle:cf-px-cf harmonic 46.926 104.210   # SOURCE3 1
-    angle_coeff @angle:cf-px-o harmonic 60.493 113.790   # SOURCE3 6
-    angle_coeff @angle:c-px-o harmonic 58.294 114.470   # SOURCE3 1
-    angle_coeff @angle:ne-px-ne harmonic 79.109 103.220   # SOURCE3 2 0.6807
-    angle_coeff @angle:ne-px-o harmonic 79.281 114.130   # SOURCE3 11 8.9737
-    angle_coeff @angle:nf-px-nf harmonic 79.109 103.220   # SOURCE3 2
-    angle_coeff @angle:nf-px-o harmonic 79.281 114.130   # SOURCE3 11
-    angle_coeff @angle:o-px-pe harmonic 76.837 116.500   # SOURCE3 12 8.2925
-    angle_coeff @angle:o-px-pf harmonic 76.837 116.500   # SOURCE3 12
-    angle_coeff @angle:o-px-py harmonic 71.388 114.200   # SOURCE3 5 1.7165
-    angle_coeff @angle:o-px-sx harmonic 54.930 112.810   # SOURCE3 3 0.8799
-    angle_coeff @angle:o-px-sy harmonic 54.586 113.540   # SOURCE3 3 0.5010
-    angle_coeff @angle:pe-px-pe harmonic 79.592 110.710   # SOURCE3 1
-    angle_coeff @angle:pf-px-pf harmonic 79.592 110.710   # SOURCE3 1
-    angle_coeff @angle:py-px-py harmonic 73.550 107.780   # SOURCE3 1
-    angle_coeff @angle:sx-px-sx harmonic 46.354 96.240   # SOURCE3 1
-    angle_coeff @angle:sy-px-sy harmonic 44.807 102.360   # SOURCE3 1
-    angle_coeff @angle:c3-py-n4 harmonic 57.271 103.830   # SOURCE3 4
-    angle_coeff @angle:c3-py-na harmonic 59.344 106.890   # SOURCE3 2
-    angle_coeff @angle:c3-py-o harmonic 59.442 116.680   # SOURCE3_SOURCE5 22 1.9051
-    angle_coeff @angle:c3-py-oh harmonic 62.641 100.160   # SOURCE3 2
-    angle_coeff @angle:c3-py-os harmonic 61.038 105.390   # SOURCE3 1
-    angle_coeff @angle:c3-py-px harmonic 57.225 106.270   # SOURCE3 2
-    angle_coeff @angle:c3-py-py harmonic 56.530 109.830   # SOURCE3_SOURCE5 16 1.4525
-    angle_coeff @angle:c3-py-sx harmonic 43.696 106.360   # SOURCE3 4
-    angle_coeff @angle:ca-py-ca harmonic 46.314 107.550   # SOURCE3 1
-    angle_coeff @angle:ca-py-o harmonic 60.635 114.330   # SOURCE3_SOURCE5 20 1.3895
-    angle_coeff @angle:ca-py-oh harmonic 62.332 102.870   # SOURCE4_SOURCE5 16 1.4519
-    angle_coeff @angle:ca-py-os harmonic 62.763 101.360   # SOURCE3_SOURCE5 12 1.6676
-    angle_coeff @angle:c-py-c3 harmonic 44.799 110.360   # SOURCE3 1
-    angle_coeff @angle:c-py-c harmonic 45.772 104.200   # SOURCE3 1
-    angle_coeff @angle:ce-py-ce harmonic 46.806 106.540   # SOURCE3 1
-    angle_coeff @angle:ce-py-o harmonic 60.977 114.040   # SOURCE3_SOURCE5 17 2.0725
-    angle_coeff @angle:ce-py-oh harmonic 61.997 104.770   # SOURCE3 6 2.1852
-    angle_coeff @angle:ce-py-os harmonic 61.932 104.880   # SOURCE3_SOURCE5 7 1.2571
-    angle_coeff @angle:cf-py-cf harmonic 46.806 106.540   # SOURCE3 1
-    angle_coeff @angle:cf-py-o harmonic 60.977 114.040   # SOURCE3_SOURCE5 12 1.5779
-    angle_coeff @angle:cf-py-oh harmonic 61.997 104.770   # SOURCE3 6
-    angle_coeff @angle:cf-py-os harmonic 61.932 104.880   # SOURCE3_SOURCE5 7 1.2571
-    angle_coeff @angle:c-py-o harmonic 59.457 114.000   # SOURCE3_SOURCE5 17 1.4765
-    angle_coeff @angle:c-py-oh harmonic 61.100 103.220   # SOURCE3_SOURCE5 16 1.4543
-    angle_coeff @angle:c-py-os harmonic 62.044 100.010   # SOURCE3_SOURCE5 14 3.2269
-    angle_coeff @angle:n3-py-ne harmonic 79.409 108.760   # SOURCE4_SOURCE5 30 1.0660
-    angle_coeff @angle:n4-py-o harmonic 72.867 115.580   # SOURCE3 4
-    angle_coeff @angle:n4-py-py harmonic 98.929 55.100   # SOURCE3 4
-    angle_coeff @angle:na-py-o harmonic 76.532 122.400   # SOURCE3 2
-    angle_coeff @angle:na-py-py harmonic 105.838 50.880   # SOURCE3 2
-    angle_coeff @angle:ne-py-ne harmonic 78.402 118.190   # SOURCE3_SOURCE5 35 1.2083
-    angle_coeff @angle:ne-py-o harmonic 82.910 113.210   # SOURCE3 15 3.8894
-    angle_coeff @angle:ne-py-oh harmonic 83.005 104.700   # SOURCE3 26 2.7513
-    angle_coeff @angle:ne-py-os harmonic 81.559 108.290   # SOURCE3_SOURCE5 23 1.6881
-    angle_coeff @angle:nf-py-nf harmonic 78.402 118.190   # SOURCE3_SOURCE5 35 1.2083
-    angle_coeff @angle:nf-py-o harmonic 82.910 113.210   # SOURCE3 15
-    angle_coeff @angle:nf-py-oh harmonic 83.005 104.700   # SOURCE3 26
-    angle_coeff @angle:nf-py-os harmonic 81.559 108.290   # SOURCE3_SOURCE5 23 1.6881
-    angle_coeff @angle:oh-py-oh harmonic 83.937 101.680   # SOURCE3_SOURCE5 49 1.9218
-    angle_coeff @angle:oh-py-pe harmonic 79.277 104.840   # SOURCE3 22 2.0337
-    angle_coeff @angle:oh-py-pf harmonic 79.277 104.840   # SOURCE3 22
-    angle_coeff @angle:oh-py-px harmonic 74.246 104.300   # SOURCE3 8 1.2772
-    angle_coeff @angle:oh-py-py harmonic 76.047 100.450   # SOURCE3 6
-    angle_coeff @angle:oh-py-sx harmonic 57.417 100.940   # SOURCE3 4
-    angle_coeff @angle:oh-py-sy harmonic 59.053 101.470   # SOURCE3 6 0.2490
-    angle_coeff @angle:o-py-oh harmonic 81.623 115.830   # SOURCE3_SOURCE5 105 1.8918
-    angle_coeff @angle:o-py-os harmonic 81.496 115.990   # SOURCE3_SOURCE5 47 1.2146
-    angle_coeff @angle:o-py-pe harmonic 76.936 114.560   # SOURCE3 12 3.6114
-    angle_coeff @angle:o-py-pf harmonic 76.936 114.560   # SOURCE3 12
-    angle_coeff @angle:o-py-px harmonic 72.318 111.370   # SOURCE3 5 0.3803
-    angle_coeff @angle:o-py-py harmonic 69.944 120.430   # SOURCE3 16 6.0629
-    angle_coeff @angle:os-py-os harmonic 83.760 101.820   # SOURCE3_SOURCE5 27 1.5502
-    angle_coeff @angle:os-py-py harmonic 74.513 104.590   # SOURCE3_SOURCE5 5 0.4023
-    angle_coeff @angle:os-py-sx harmonic 56.596 103.860   # SOURCE3 2
-    angle_coeff @angle:os-py-sy harmonic 58.853 102.120   # SOURCE3 2
-    angle_coeff @angle:o-py-sx harmonic 53.190 118.560   # SOURCE3 7 6.2976
-    angle_coeff @angle:o-py-sy harmonic 56.689 111.710   # SOURCE3 5 1.1937
-    angle_coeff @angle:pe-py-pe harmonic 80.108 107.140   # SOURCE3 1
-    angle_coeff @angle:pf-py-pf harmonic 80.108 107.140   # SOURCE3 1
-    angle_coeff @angle:py-py-py harmonic 72.354 112.700   # SOURCE3 1
-    angle_coeff @angle:py-py-sx harmonic 75.004 61.540   # SOURCE3 4
-    angle_coeff @angle:sy-py-sy harmonic 45.561 105.170   # SOURCE3 1
-    angle_coeff @angle:c1-s2-o harmonic 94.269 117.250   # SOURCE3 1
-    angle_coeff @angle:c2-s2-n2 harmonic 98.098 110.840   # SOURCE3 1
-    angle_coeff @angle:c2-s2-o harmonic 94.864 114.700   # SOURCE2 1
-    angle_coeff @angle:cl-s2-n1 harmonic 92.974 117.700   # SOURCE2 1
-    angle_coeff @angle:f-s2-n1 harmonic 122.911 116.900   # SOURCE2 1
-    angle_coeff @angle:n1-s2-o harmonic 127.997 108.460   # HF/6-31G* 1
-    angle_coeff @angle:n2-s2-o harmonic 117.918 121.200   # SOURCE2 2 0.8000
-    angle_coeff @angle:o-s2-o harmonic 118.448 116.170   # SOURCE3 1
-    angle_coeff @angle:o-s2-s harmonic 91.358 118.300   # SOURCE2 1
-    angle_coeff @angle:s-s2-s harmonic 74.776 115.040   # SOURCE3 1
-    angle_coeff @angle:br-s4-br harmonic 74.689 98.020   # SOURCE3 1
-    angle_coeff @angle:br-s4-c3 harmonic 72.437 92.980   # SOURCE3 1
-    angle_coeff @angle:br-s4-o harmonic 84.014 112.070   # SOURCE3 1
-    angle_coeff @angle:c1-s4-c1 harmonic 77.086 93.550   # SOURCE3 1
-    angle_coeff @angle:c1-s4-o harmonic 94.436 110.360   # SOURCE3 2
-    angle_coeff @angle:c2-s4-c2 harmonic 73.133 102.290   # SOURCE3 1
-    angle_coeff @angle:c2-s4-c3 harmonic 74.359 94.950   # SOURCE3 1
-    angle_coeff @angle:c2-s4-o harmonic 95.340 107.090   # SOURCE3 1
-    angle_coeff @angle:c3-s4-c3 harmonic 72.538 96.120   # SOURCE3_SOURCE5 72 1.2506
-    angle_coeff @angle:c3-s4-ca harmonic 73.801 95.000   # SOURCE3 1
-    angle_coeff @angle:c3-s4-f harmonic 99.956 91.700   # SOURCE3 1
-    angle_coeff @angle:c3-s4-hs harmonic 53.159 90.600   # SOURCE3 1
-    angle_coeff @angle:c3-s4-i harmonic 64.204 90.530   # SOURCE3 1
-    angle_coeff @angle:c3-s4-n2 harmonic 98.749 90.590   # SOURCE3 1
-    angle_coeff @angle:c3-s4-n3 harmonic 92.849 95.770   # SOURCE3_SOURCE5 10 1.8721
-    angle_coeff @angle:c3-s4-n harmonic 92.379 96.070   # SOURCE3 4 1.0354
-    angle_coeff @angle:c3-s4-n4 harmonic 88.918 92.470   # SOURCE3 1
-    angle_coeff @angle:c3-s4-na harmonic 93.247 93.070   # SOURCE3 10 1.8813
-    angle_coeff @angle:c3-s4-nh harmonic 92.347 97.080   # SOURCE3 1
-    angle_coeff @angle:c3-s4-no harmonic 89.712 89.530   # SOURCE3 1
-    angle_coeff @angle:c3-s4-o harmonic 92.851 106.710   # SOURCE3_SOURCE5 233 1.1391
-    angle_coeff @angle:c3-s4-oh harmonic 97.024 90.280   # SOURCE4_SOURCE5 21 0.2709
-    angle_coeff @angle:c3-s4-os harmonic 97.226 90.060   # SOURCE3 4 0.4484
-    angle_coeff @angle:c3-s4-p2 harmonic 91.018 94.370   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p3 harmonic 93.042 96.540   # SOURCE3 4 1.3634
-    angle_coeff @angle:c3-s4-p4 harmonic 87.791 97.400   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p5 harmonic 93.163 99.180   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s4 harmonic 75.465 89.500   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s harmonic 71.946 98.720   # SOURCE3 2 0.0185
-    angle_coeff @angle:c3-s4-s6 harmonic 72.311 97.480   # SOURCE3 1
-    angle_coeff @angle:c3-s4-sh harmonic 71.328 94.660   # SOURCE3 1
-    angle_coeff @angle:c3-s4-ss harmonic 71.131 95.310   # SOURCE3 3 1.4101
-    angle_coeff @angle:ca-s4-ca harmonic 74.616 95.210   # SOURCE3 1
-    angle_coeff @angle:ca-s4-o harmonic 94.489 106.630   # SOURCE3 1
-    angle_coeff @angle:c-s4-c3 harmonic 72.142 95.070   # SOURCE3 1
-    angle_coeff @angle:c-s4-c harmonic 74.707 86.830   # SOURCE3 1
-    angle_coeff @angle:cl-s4-cl harmonic 92.643 97.680   # SOURCE3 1
-    angle_coeff @angle:cl-s4-o harmonic 100.538 108.340   # SOURCE3 2
-    angle_coeff @angle:c-s4-o harmonic 91.597 106.170   # SOURCE3 1
-    angle_coeff @angle:cx-s4-cx harmonic 102.278 48.800   # SOURCE2 1
-    angle_coeff @angle:cx-s4-o harmonic 91.767 110.000   # SOURCE2 1
-    angle_coeff @angle:f-s4-f harmonic 137.119 92.710   # SOURCE2 3 0.1490
-    angle_coeff @angle:f-s4-o harmonic 129.265 106.810   # SOURCE2 2 0.0100
-    angle_coeff @angle:f-s4-s harmonic 90.806 107.500   # SOURCE2 1
-    angle_coeff @angle:hs-s4-hs harmonic 42.707 87.000   # SOURCE3 2 0.0202
-    angle_coeff @angle:hs-s4-n1 harmonic 72.280 90.510   # HF/6-31G* 1
-    angle_coeff @angle:hs-s4-o harmonic 69.666 110.270   # SOURCE3 5 0.1908
-    angle_coeff @angle:i-s4-i harmonic 68.021 97.290   # SOURCE3 1
-    angle_coeff @angle:i-s4-o harmonic 69.889 113.910   # SOURCE3 1
-    angle_coeff @angle:n1-s4-n1 harmonic 127.594 94.020   # HF/6-31G* 1
-    angle_coeff @angle:n1-s4-o harmonic 122.838 110.090   # HF/6-31G* 1
-    angle_coeff @angle:n2-s4-n2 harmonic 133.526 90.170   # SOURCE3 1
-    angle_coeff @angle:n2-s4-o harmonic 126.113 107.570   # SOURCE3 1
-    angle_coeff @angle:n3-s4-n3 harmonic 121.849 91.190   # SOURCE3 1
-    angle_coeff @angle:n3-s4-o harmonic 117.831 110.430   # SOURCE3_SOURCE5 13 1.9165
-    angle_coeff @angle:n4-s4-n4 harmonic 106.426 94.610   # SOURCE3 1
-    angle_coeff @angle:n4-s4-o harmonic 110.589 104.910   # SOURCE3 3 0.4370
-    angle_coeff @angle:na-s4-na harmonic 112.128 103.100   # SOURCE3 1
-    angle_coeff @angle:na-s4-o harmonic 116.397 109.750   # SOURCE3 10 2.6919
-    angle_coeff @angle:nh-s4-nh harmonic 121.527 92.240   # SOURCE3 1
-    angle_coeff @angle:nh-s4-o harmonic 119.657 107.540   # SOURCE3 3 0.0401
-    angle_coeff @angle:n-s4-n harmonic 120.832 91.300   # SOURCE3 1
-    angle_coeff @angle:n-s4-o harmonic 118.814 107.440   # SOURCE3_SOURCE5 9 1.2433
-    angle_coeff @angle:no-s4-no harmonic 111.990 83.400   # SOURCE3 1
-    angle_coeff @angle:no-s4-o harmonic 110.173 103.580   # SOURCE3 3 1.5109
-    angle_coeff @angle:oh-s4-oh harmonic 120.174 100.340   # SOURCE3 1
-    angle_coeff @angle:o-s4-o harmonic 127.045 114.110   # SOURCE3_SOURCE5 14 2.6371
-    angle_coeff @angle:o-s4-oh harmonic 120.725 110.100   # SOURCE4_SOURCE5 30 0.8834
-    angle_coeff @angle:o-s4-os harmonic 121.937 108.220   # SOURCE3_SOURCE5 19 1.5128
-    angle_coeff @angle:o-s4-p2 harmonic 110.606 106.770   # SOURCE3 1
-    angle_coeff @angle:o-s4-p3 harmonic 115.784 106.510   # SOURCE3 8 4.0943
-    angle_coeff @angle:o-s4-p4 harmonic 109.471 103.360   # SOURCE3 1
-    angle_coeff @angle:o-s4-p5 harmonic 123.827 96.950   # SOURCE3 1
-    angle_coeff @angle:o-s4-s4 harmonic 91.337 104.550   # SOURCE3 1
-    angle_coeff @angle:o-s4-s harmonic 88.312 112.220   # SOURCE3 4 2.8682
-    angle_coeff @angle:o-s4-s6 harmonic 92.094 102.840   # SOURCE3 1
-    angle_coeff @angle:o-s4-sh harmonic 86.714 107.510   # SOURCE3 3 0.7511
-    angle_coeff @angle:os-s4-os harmonic 124.379 94.070   # SOURCE3_SOURCE5 7 2.3843
-    angle_coeff @angle:o-s4-ss harmonic 86.001 109.490   # SOURCE3 5 1.8509
-    angle_coeff @angle:p2-s4-p2 harmonic 118.888 92.620   # SOURCE3 1
-    angle_coeff @angle:p3-s4-p3 harmonic 122.725 95.710   # SOURCE3 2 1.2239
-    angle_coeff @angle:p5-s4-p5 harmonic 126.784 93.860   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s4 harmonic 77.030 90.170   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s6 harmonic 77.030 90.170   # SOURCE3 1
-    angle_coeff @angle:s6-s4-s6 harmonic 75.638 93.520   # SOURCE3 1
-    angle_coeff @angle:sh-s4-sh harmonic 69.229 102.760   # SOURCE3 1
-    angle_coeff @angle:sh-s4-ss harmonic 69.301 102.640   # SOURCE3 1
-    angle_coeff @angle:s-s4-s harmonic 70.495 108.080   # SOURCE3 1
-    angle_coeff @angle:ss-s4-ss harmonic 71.889 95.470   # SOURCE3 1
-    angle_coeff @angle:br-s6-br harmonic 77.581 101.570   # SOURCE3 1
-    angle_coeff @angle:br-s6-c3 harmonic 73.519 98.990   # SOURCE3 1
-    angle_coeff @angle:br-s6-f harmonic 94.581 100.600   # SOURCE2 1
-    angle_coeff @angle:br-s6-o harmonic 90.691 107.580   # SOURCE3 6 0.3000
-    angle_coeff @angle:c1-s6-c1 harmonic 75.601 99.990   # SOURCE3 1
-    angle_coeff @angle:c1-s6-o harmonic 97.406 107.980   # SOURCE3_SOURCE5 7 0.4450
-    angle_coeff @angle:c2-s6-c2 harmonic 72.969 102.750   # SOURCE3 1
-    angle_coeff @angle:c2-s6-c3 harmonic 71.521 104.050   # SOURCE3 1
-    angle_coeff @angle:c2-s6-o harmonic 96.507 106.580   # SOURCE3 1
-    angle_coeff @angle:c3-s6-c3 harmonic 70.681 103.830   # SOURCE3_SOURCE5 74 2.0698
-    angle_coeff @angle:c3-s6-ca harmonic 71.693 103.170   # SOURCE3 1
-    angle_coeff @angle:c3-s6-cy harmonic 73.114 94.680   # SOURCE4_SOURCE5 19 0.4776
-    angle_coeff @angle:c3-s6-f harmonic 98.119 95.900   # SOURCE3_SOURCE5 9 2.4171
-    angle_coeff @angle:c3-s6-hs harmonic 51.078 100.620   # SOURCE3 1
-    angle_coeff @angle:c3-s6-i harmonic 61.761 97.740   # SOURCE3 1
-    angle_coeff @angle:c3-s6-n2 harmonic 90.421 112.480   # SOURCE4_SOURCE5 27 1.7086
-    angle_coeff @angle:c3-s6-n3 harmonic 92.504 101.970   # SOURCE4_SOURCE5 162 1.1030
-    angle_coeff @angle:c3-s6-n harmonic 90.797 103.440   # SOURCE3_SOURCE5 15 0.8616
-    angle_coeff @angle:c3-s6-n4 harmonic 87.728 99.400   # SOURCE3 3 0.4695
-    angle_coeff @angle:c3-s6-na harmonic 90.979 102.810   # SOURCE3 10 3.1256
-    angle_coeff @angle:c3-s6-nh harmonic 90.894 104.320   # SOURCE4_SOURCE5 92 1.5234
-    angle_coeff @angle:c3-s6-no harmonic 86.016 99.570   # SOURCE3 1
-    angle_coeff @angle:c3-s6-o harmonic 93.703 108.610   # SOURCE3_SOURCE5 1062 1.0758
-    angle_coeff @angle:c3-s6-oh harmonic 94.842 98.740   # SOURCE4_SOURCE5 121 0.7363
-    angle_coeff @angle:c3-s6-os harmonic 96.240 96.420   # SOURCE4_SOURCE5 70 0.5868
-    angle_coeff @angle:c3-s6-p2 harmonic 86.273 106.470   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p3 harmonic 90.571 103.400   # SOURCE3 3 0.8516
-    angle_coeff @angle:c3-s6-p4 harmonic 84.641 104.120   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p5 harmonic 91.629 103.460   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s4 harmonic 72.386 98.100   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s harmonic 71.088 104.500   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s6 harmonic 71.006 101.950   # SOURCE3 1
-    angle_coeff @angle:c3-s6-sh harmonic 70.399 101.840   # SOURCE3 1
-    angle_coeff @angle:c3-s6-ss harmonic 69.952 102.470   # SOURCE3 3 1.7451
-    angle_coeff @angle:ca-s6-ca harmonic 72.567 103.080   # SOURCE3 1
-    angle_coeff @angle:ca-s6-o harmonic 97.373 104.090   # SOURCE4_SOURCE5 137 0.5743
-    angle_coeff @angle:c-s6-c3 harmonic 70.322 101.240   # SOURCE3 1
-    angle_coeff @angle:c-s6-c harmonic 69.677 99.820   # SOURCE3 1
-    angle_coeff @angle:cc-s6-o harmonic 95.603 103.760   # SOURCE4_SOURCE5 24 0.8201
-    angle_coeff @angle:cl-s6-cl harmonic 90.995 101.250   # SOURCE3 1
-    angle_coeff @angle:cl-s6-f harmonic 105.577 99.000   # SOURCE2 1
-    angle_coeff @angle:cl-s6-o harmonic 101.239 107.520   # SOURCE3_SOURCE5 6 0.2106
-    angle_coeff @angle:c-s6-o harmonic 91.492 107.970   # SOURCE3 1
-    angle_coeff @angle:c-s6-os harmonic 91.455 102.120   # SOURCE3 1
-    angle_coeff @angle:cx-s6-cx harmonic 101.683 54.700   # SOURCE2 1
-    angle_coeff @angle:cy-s6-o harmonic 91.172 110.520   # SOURCE4_SOURCE5 71 0.9427
-    angle_coeff @angle:f-s6-f harmonic 137.577 89.710   # SOURCE2_SOURCE5 22 1.8574
-    angle_coeff @angle:f-s6-o harmonic 130.197 106.540   # SOURCE3_SOURCE5 7 0.0793
-    angle_coeff @angle:hs-s6-hs harmonic 40.502 99.020   # SOURCE3 2 0.0595
-    angle_coeff @angle:hs-s6-n1 harmonic 77.206 97.270   # HF/6-31G* 1
-    angle_coeff @angle:hs-s6-o harmonic 72.305 107.680   # SOURCE3_SOURCE5 17 0.0882
-    angle_coeff @angle:i-s6-i harmonic 67.346 99.250   # SOURCE3 1
-    angle_coeff @angle:i-s6-o harmonic 70.931 108.820   # SOURCE3_SOURCE5 6 0.6545
-    angle_coeff @angle:n1-s6-n1 harmonic 147.507 95.520   # HF/6-31G* 1
-    angle_coeff @angle:n1-s6-o harmonic 137.179 107.520   # HF/6-31G* 1
-    angle_coeff @angle:n2-s6-n2 harmonic 132.302 98.610   # SOURCE3 1
-    angle_coeff @angle:n2-s6-o harmonic 124.131 119.100   # SOURCE3_SOURCE5 11 3.0533
-    angle_coeff @angle:n2-s6-oh harmonic 123.655 106.960   # SOURCE3 2
-    angle_coeff @angle:n2-s6-os harmonic 126.381 103.250   # SOURCE3 1
-    angle_coeff @angle:n3-s6-n3 harmonic 123.034 98.440   # SOURCE4_SOURCE5 16 0.3984
-    angle_coeff @angle:n3-s6-o harmonic 124.794 107.430   # SOURCE3_SOURCE5 319 1.1452
-    angle_coeff @angle:n3-s6-os harmonic 124.070 99.660   # SOURCE4_SOURCE5 27 0.8063
-    angle_coeff @angle:n4-s6-n4 harmonic 105.682 101.850   # SOURCE3 1
-    angle_coeff @angle:n4-s6-o harmonic 115.123 102.920   # SOURCE3 10 1.5434
-    angle_coeff @angle:na-s6-na harmonic 119.677 98.040   # SOURCE3 1
-    angle_coeff @angle:na-s6-o harmonic 123.180 105.820   # SOURCE3_SOURCE5 31 0.6987
-    angle_coeff @angle:nh-s6-nh harmonic 123.669 94.560   # SOURCE3 1
-    angle_coeff @angle:nh-s6-o harmonic 123.651 107.210   # SOURCE3_SOURCE5 106 1.3795
-    angle_coeff @angle:n-s6-n harmonic 116.385 104.160   # SOURCE3 1
-    angle_coeff @angle:n-s6-o harmonic 122.694 107.020   # SOURCE3_SOURCE5 63 1.7044
-    angle_coeff @angle:no-s6-no harmonic 107.924 91.630   # SOURCE3 1
-    angle_coeff @angle:no-s6-o harmonic 109.649 107.430   # SOURCE3 6 1.5494
-    angle_coeff @angle:n-s6-os harmonic 122.468 99.230   # SOURCE4_SOURCE5 10 0.9794
-    angle_coeff @angle:oh-s6-oh harmonic 124.674 100.340   # SOURCE3 6 0.0076
-    angle_coeff @angle:oh-s6-os harmonic 127.394 96.810   # SOURCE4_SOURCE5 74 0.8201
-    angle_coeff @angle:oh-s6-p2 harmonic 108.695 109.670   # SOURCE3 2
-    angle_coeff @angle:o-s6-o harmonic 128.200 120.050   # SOURCE4_SOURCE5 971 1.8153
-    angle_coeff @angle:o-s6-oh harmonic 126.323 108.050   # SOURCE3_SOURCE5 306 0.8954
-    angle_coeff @angle:o-s6-os harmonic 126.629 108.560   # SOURCE3_SOURCE5 346 1.4469
-    angle_coeff @angle:o-s6-p2 harmonic 111.304 106.610   # SOURCE3 1
-    angle_coeff @angle:o-s6-p3 harmonic 116.333 107.070   # SOURCE3 22 1.0550
-    angle_coeff @angle:o-s6-p4 harmonic 107.389 105.670   # SOURCE3 1
-    angle_coeff @angle:o-s6-p5 harmonic 118.512 106.640   # SOURCE3 1
-    angle_coeff @angle:o-s6-s4 harmonic 90.199 107.850   # SOURCE3 1
-    angle_coeff @angle:o-s6-s harmonic 90.887 110.290   # SOURCE3 6 2.2405
-    angle_coeff @angle:o-s6-s6 harmonic 90.953 106.070   # SOURCE3 1
-    angle_coeff @angle:o-s6-sh harmonic 89.506 106.810   # SOURCE3 6 0.6292
-    angle_coeff @angle:os-s6-os harmonic 126.643 98.700   # SOURCE3 1
-    angle_coeff @angle:o-s6-ss harmonic 88.847 107.430   # SOURCE3 10 1.1423
-    angle_coeff @angle:p3-s6-p3 harmonic 114.939 110.170   # SOURCE3 4 5.3678
-    angle_coeff @angle:p5-s6-p5 harmonic 120.162 104.490   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s4 harmonic 72.429 101.990   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s6 harmonic 77.030 90.170   # SOURCE3 1
-    angle_coeff @angle:s6-s6-s6 harmonic 71.972 103.290   # SOURCE3 1
-    angle_coeff @angle:sh-s6-sh harmonic 69.961 106.430   # SOURCE3 1
-    angle_coeff @angle:sh-s6-ss harmonic 71.071 102.640   # SOURCE3 1
-    angle_coeff @angle:s-s6-s harmonic 71.394 109.340   # SOURCE3 1
-    angle_coeff @angle:ss-s6-ss harmonic 71.189 101.820   # SOURCE3 1
-    angle_coeff @angle:br-sh-hs harmonic 49.791 95.640   # SOURCE3 1
-    angle_coeff @angle:c1-sh-hs harmonic 55.580 95.990   # calculated_based_on_C#C-SH 0
-    angle_coeff @angle:c2-sh-hs harmonic 52.778 96.790   # SOURCE4_SOURCE5 12 0.5703
-    angle_coeff @angle:c3-sh-hs harmonic 51.361 96.400   # SOURCE3_SOURCE5 191 0.6428
-    angle_coeff @angle:ca-sh-hs harmonic 53.161 95.500   # SOURCE4_SOURCE5 44 0.8350
-    angle_coeff @angle:cc-sh-hs harmonic 53.591 95.010   # SOURCE4_SOURCE5 23 1.3099
-    angle_coeff @angle:c-sh-hs harmonic 53.042 94.470   # SOURCE3_SOURCE5 41 0.9733
-    angle_coeff @angle:f-sh-hs harmonic 71.420 96.500   # SOURCE3 1
-    angle_coeff @angle:hs-sh-hs harmonic 42.155 93.000   # SOURCE3_SOURCE5 3 0.4777
-    angle_coeff @angle:hs-sh-i harmonic 44.148 96.440   # SOURCE3 1
-    angle_coeff @angle:hs-sh-n1 harmonic 72.794 93.510   # HF/6-31G* 1
-    angle_coeff @angle:hs-sh-n2 harmonic 67.814 95.820   # SOURCE3 5 3.1495
-    angle_coeff @angle:hs-sh-n harmonic 68.213 95.590   # SOURCE3 4 3.9065
-    angle_coeff @angle:hs-sh-n3 harmonic 67.725 95.980   # SOURCE3 3 1.1735
-    angle_coeff @angle:hs-sh-n4 harmonic 66.458 93.130   # SOURCE3 3 0.1675
-    angle_coeff @angle:hs-sh-na harmonic 67.804 97.380   # SOURCE3 9 1.0223
-    angle_coeff @angle:hs-sh-nh harmonic 66.944 101.110   # SOURCE3 1
-    angle_coeff @angle:hs-sh-no harmonic 66.751 92.930   # SOURCE3 1
-    angle_coeff @angle:hs-sh-o harmonic 67.503 109.230   # SOURCE3 2 0.0068
-    angle_coeff @angle:hs-sh-oh harmonic 68.281 98.640   # SOURCE3 2 0.0605
-    angle_coeff @angle:hs-sh-os harmonic 69.115 98.150   # SOURCE3 3 0.1661
-    angle_coeff @angle:hs-sh-p2 harmonic 66.084 99.120   # SOURCE3 10 5.4110
-    angle_coeff @angle:hs-sh-p3 harmonic 62.144 95.810   # SOURCE3 3 0.4396
-    angle_coeff @angle:hs-sh-p4 harmonic 63.188 94.220   # SOURCE3 4 0.7605
-    angle_coeff @angle:hs-sh-p5 harmonic 64.112 94.520   # SOURCE3 3 0.5589
-    angle_coeff @angle:hs-sh-s harmonic 47.237 102.870   # SOURCE3 2
-    angle_coeff @angle:hs-sh-s4 harmonic 48.513 92.160   # SOURCE3 3 1.6519
-    angle_coeff @angle:hs-sh-s6 harmonic 49.509 93.830   # SOURCE3 3 1.2561
-    angle_coeff @angle:hs-sh-sh harmonic 49.372 99.070   # SOURCE3 2
-    angle_coeff @angle:hs-sh-ss harmonic 49.131 99.170   # SOURCE3 3 0.2457
-    angle_coeff @angle:br-ss-br harmonic 77.455 102.920   # SOURCE3 1
-    angle_coeff @angle:br-ss-c3 harmonic 73.438 99.030   # SOURCE3 1
-    angle_coeff @angle:c1-ss-c1 harmonic 77.701 98.300   # SOURCE2 1
-    angle_coeff @angle:c1-ss-c3 harmonic 72.838 101.860   # SOURCE2_SOURCE5 24 1.0923
-    angle_coeff @angle:c2-ss-c2 harmonic 75.153 99.560   # SOURCE3 1
-    angle_coeff @angle:c2-ss-c3 harmonic 72.568 100.370   # SOURCE4 100 2.3280
-    angle_coeff @angle:c2-ss-cy harmonic 76.860 88.910   # SOURCE4_SOURCE5 51 0.4794
-    angle_coeff @angle:c2-ss-n2 harmonic 92.922 106.760   # SOURCE3 1
-    angle_coeff @angle:c2-ss-na harmonic 93.759 100.510   # SOURCE3 6 6.9702
-    angle_coeff @angle:c2-ss-os harmonic 100.020 89.760   # SOURCE3 1
-    angle_coeff @angle:c2-ss-ss harmonic 75.743 92.260   # SOURCE3 1
-    angle_coeff @angle:c3-ss-c3 harmonic 71.051 99.240   # SOURCE3_SOURCE5 443 1.3973
-    angle_coeff @angle:c3-ss-ca harmonic 71.145 102.100   # SOURCE4_SOURCE5 393 1.3148
-    angle_coeff @angle:c3-ss-cc harmonic 72.106 100.640   # CORR_SOURCE5 118 1.6668
-    angle_coeff @angle:c3-ss-cd harmonic 72.106 100.640   # CORR_SOURCE5 118 1.6668
-    angle_coeff @angle:c3-ss-cl harmonic 80.033 99.400   # SOURCE2 1
-    angle_coeff @angle:c3-ss-cy harmonic 72.699 94.270   # SOURCE4_SOURCE5 150 0.4649
-    angle_coeff @angle:c3-ss-f harmonic 95.769 97.490   # SOURCE3 1
-    angle_coeff @angle:c3-ss-i harmonic 67.953 100.000   # SOURCE3 1
-    angle_coeff @angle:c3-ss-n1 harmonic 94.433 98.440   # HF/6-31G* 1
-    angle_coeff @angle:c3-ss-n2 harmonic 94.643 96.080   # SOURCE3_SOURCE5 11 1.2317
-    angle_coeff @angle:c3-ss-n3 harmonic 91.857 98.830   # SOURCE3 3 0.2909
-    angle_coeff @angle:c3-ss-n harmonic 91.130 100.300   # SOURCE3 4 0.6579
-    angle_coeff @angle:c3-ss-n4 harmonic 90.288 97.790   # SOURCE3 3 0.2002
-    angle_coeff @angle:c3-ss-na harmonic 92.714 96.590   # SOURCE3_SOURCE5 21 1.0132
-    angle_coeff @angle:c3-ss-nh harmonic 91.350 100.630   # SOURCE3 1
-    angle_coeff @angle:c3-ss-no harmonic 89.523 98.620   # SOURCE3 1
-    angle_coeff @angle:c3-ss-o harmonic 92.362 106.990   # SOURCE3_SOURCE5 11 1.0097
-    angle_coeff @angle:c3-ss-oh harmonic 92.897 98.280   # SOURCE3 2 1.4326
-    angle_coeff @angle:c3-ss-os harmonic 92.581 98.210   # SOURCE3 4 1.7097
-    angle_coeff @angle:c3-ss-p2 harmonic 95.479 98.410   # SOURCE3 8 0.9454
-    angle_coeff @angle:c3-ss-p3 harmonic 90.885 98.700   # SOURCE3 3 0.0356
-    angle_coeff @angle:c3-ss-p4 harmonic 91.629 98.160   # SOURCE3 4 0.1361
-    angle_coeff @angle:c3-ss-p5 harmonic 90.364 100.060   # SOURCE4_SOURCE5 62 1.0141
-    angle_coeff @angle:c3-ss-s4 harmonic 70.640 96.370   # SOURCE3 3 0.0202
-    angle_coeff @angle:c3-ss-s harmonic 70.410 101.900   # SOURCE3 1
-    angle_coeff @angle:c3-ss-s6 harmonic 71.595 96.760   # SOURCE3 3 1.5680
-    angle_coeff @angle:c3-ss-sh harmonic 70.887 101.930   # SOURCE3 1
-    angle_coeff @angle:c3-ss-ss harmonic 70.258 103.390   # SOURCE4_SOURCE5 237 1.0715
-    angle_coeff @angle:ca-ss-ca harmonic 73.541 98.830   # SOURCE4_SOURCE5 225 1.3938
-    angle_coeff @angle:ca-ss-cc harmonic 77.818 89.470   # CORR_SOURCE5 200 1.1779
-    angle_coeff @angle:ca-ss-cd harmonic 77.818 89.470   # CORR_SOURCE5 200 1.1779
-    angle_coeff @angle:ca-ss-cl harmonic 80.234 101.050   # SOURCE3 1
-    angle_coeff @angle:ca-ss-n harmonic 97.427 90.990   # SOURCE3_SOURCE5 5 0.5202
-    angle_coeff @angle:ca-ss-na harmonic 93.087 99.320   # SOURCE3 1
-    angle_coeff @angle:ca-ss-nc harmonic 97.913 94.760   # SOURCE3 1
-    angle_coeff @angle:ca-ss-nd harmonic 97.913 94.760   # SOURCE3 1
-    angle_coeff @angle:ca-ss-ss harmonic 70.425 105.130   # SOURCE4_SOURCE5 69 1.0007
-    angle_coeff @angle:c-ss-c2 harmonic 76.536 92.430   # SOURCE3 1
-    angle_coeff @angle:c-ss-c3 harmonic 71.828 99.160   # SOURCE3_SOURCE5 108 1.2072
-    angle_coeff @angle:c-ss-c harmonic 71.820 101.400   # SOURCE3 1
-    angle_coeff @angle:c-ss-cc harmonic 75.135 94.890   # SOURCE4_SOURCE5 32 1.7205
-    angle_coeff @angle:cc-ss-cc harmonic 78.031 90.240   # SOURCE3_SOURCE5 652 1.5043
-    angle_coeff @angle:cc-ss-cd harmonic 77.807 90.760   # SOURCE4_SOURCE5 157 1.7485
-    angle_coeff @angle:cc-ss-n harmonic 96.775 93.580   # SOURCE3_SOURCE5 6 2.0175
-    angle_coeff @angle:cc-ss-na harmonic 93.760 99.330   # SOURCE3 18
-    angle_coeff @angle:cc-ss-nc harmonic 99.545 93.220   # CORR_SOURCE5 25 1.5563
-    angle_coeff @angle:cc-ss-os harmonic 94.746 98.810   # SOURCE3 2 2.1583
-    angle_coeff @angle:cc-ss-ss harmonic 74.869 93.800   # CORR_SOURCE5 31 0.9858
-    angle_coeff @angle:cd-ss-cd harmonic 78.031 90.240   # SOURCE3_SOURCE5 652 1.5043
-    angle_coeff @angle:cd-ss-n harmonic 96.775 93.580   # SOURCE3_SOURCE5 6 2.0175
-    angle_coeff @angle:cd-ss-na harmonic 93.760 99.330   # SOURCE3 18 2.5847
-    angle_coeff @angle:cd-ss-nd harmonic 99.545 93.220   # CORR_SOURCE5 25 1.5563
-    angle_coeff @angle:cd-ss-os harmonic 94.746 98.810   # SOURCE3 2
-    angle_coeff @angle:cd-ss-ss harmonic 74.869 93.800   # CORR_SOURCE5 31 0.9858
-    angle_coeff @angle:cl-ss-cl harmonic 90.057 103.370   # SOURCE3 1
-    angle_coeff @angle:cx-ss-cx harmonic 102.217 48.300   # SOURCE2 1
-    angle_coeff @angle:f-ss-f harmonic 129.659 98.300   # SOURCE2 1
-    angle_coeff @angle:f-ss-ss harmonic 90.124 108.300   # SOURCE2 1
-    angle_coeff @angle:i-ss-i harmonic 72.646 106.290   # SOURCE3 1
-    angle_coeff @angle:n1-ss-n1 harmonic 128.766 96.960   # HF/6-31G* 1
-    angle_coeff @angle:n2-ss-n2 harmonic 125.325 96.750   # SOURCE3 1
-    angle_coeff @angle:n3-ss-n3 harmonic 117.075 102.340   # SOURCE3 1
-    angle_coeff @angle:n4-ss-n4 harmonic 111.994 101.190   # SOURCE3 1
-    angle_coeff @angle:na-ss-na harmonic 116.207 102.810   # SOURCE3 1
-    angle_coeff @angle:nc-ss-nc harmonic 126.827 97.990   # CORR_SOURCE5 29 0.5000
-    angle_coeff @angle:nd-ss-nd harmonic 126.827 97.990   # CORR_SOURCE5 29 0.5000
-    angle_coeff @angle:nh-ss-nh harmonic 114.991 107.890   # SOURCE3 1
-    angle_coeff @angle:n-ss-n harmonic 116.487 103.100   # SOURCE3 1
-    angle_coeff @angle:no-ss-no harmonic 108.247 106.430   # SOURCE3 1
-    angle_coeff @angle:oh-ss-oh harmonic 118.444 104.250   # SOURCE3 1
-    angle_coeff @angle:o-ss-o harmonic 124.036 119.300   # SOURCE2 1
-    angle_coeff @angle:o-ss-p5 harmonic 114.305 106.410   # SOURCE3 1
-    angle_coeff @angle:o-ss-s6 harmonic 89.483 105.390   # SOURCE3 1
-    angle_coeff @angle:os-ss-os harmonic 118.047 102.990   # SOURCE3 1
-    angle_coeff @angle:o-ss-ss harmonic 88.228 112.700   # SOURCE2 1
-    angle_coeff @angle:p2-ss-p2 harmonic 127.760 99.520   # SOURCE3 1
-    angle_coeff @angle:p3-ss-p3 harmonic 117.165 101.670   # SOURCE3 1
-    angle_coeff @angle:p5-ss-p5 harmonic 126.593 87.370   # SOURCE3_SOURCE5 11 1.2491
-    angle_coeff @angle:s4-ss-s4 harmonic 71.661 96.080   # SOURCE3 1
-    angle_coeff @angle:s4-ss-s6 harmonic 70.568 101.260   # SOURCE3 1
-    angle_coeff @angle:s6-ss-s6 harmonic 71.193 101.810   # SOURCE3 1
-    angle_coeff @angle:sh-ss-sh harmonic 70.979 107.540   # SOURCE3 1
-    angle_coeff @angle:sh-ss-ss harmonic 71.215 106.530   # SOURCE3 1
-    angle_coeff @angle:s-ss-s harmonic 67.904 115.040   # SOURCE3 1
-    angle_coeff @angle:ss-ss-ss harmonic 70.653 107.930   # SOURCE4_SOURCE5 72 1.6368
-    angle_coeff @angle:c3-sx-ca harmonic 72.223 96.640   # SOURCE4_SOURCE5 41 0.4942
-    angle_coeff @angle:c3-sx-cc harmonic 73.054 95.180   # SOURCE4_SOURCE5 41 0.6549
-    angle_coeff @angle:c3-sx-ce harmonic 72.861 95.290   # SOURCE3_SOURCE5 10 0.5723
-    angle_coeff @angle:c3-sx-cf harmonic 72.861 95.290   # SOURCE3_SOURCE5 7 0.8172
-    angle_coeff @angle:c3-sx-ne harmonic 93.362 90.060   # SOURCE3 5 1.9627
-    angle_coeff @angle:c3-sx-nf harmonic 93.362 90.060   # SOURCE3 5
-    angle_coeff @angle:c3-sx-o harmonic 91.942 107.520   # SOURCE3_SOURCE5 84 0.7996
-    angle_coeff @angle:c3-sx-pe harmonic 91.537 94.320   # SOURCE3 7 0.5547
-    angle_coeff @angle:c3-sx-pf harmonic 91.537 94.320   # SOURCE3 7
-    angle_coeff @angle:c3-sx-px harmonic 88.346 96.460   # SOURCE3 3 1.3351
-    angle_coeff @angle:c3-sx-py harmonic 88.211 95.670   # SOURCE3 1
-    angle_coeff @angle:c3-sx-sx harmonic 67.226 91.470   # SOURCE3 4 1.9919
-    angle_coeff @angle:c3-sx-sy harmonic 68.899 95.470   # SOURCE3 3 2.8422
-    angle_coeff @angle:ca-sx-ca harmonic 72.893 95.750   # SOURCE3_SOURCE5 14 1.8607
-    angle_coeff @angle:ca-sx-o harmonic 92.722 107.150   # SOURCE4_SOURCE5 86 0.9103
-    angle_coeff @angle:c-sx-c3 harmonic 72.536 92.710   # SOURCE3 3 0.3095
-    angle_coeff @angle:c-sx-c harmonic 74.104 86.850   # SOURCE3 1
-    angle_coeff @angle:cc-sx-o harmonic 94.293 104.810   # SOURCE4_SOURCE5 45 1.5594
-    angle_coeff @angle:ce-sx-ce harmonic 73.461 94.960   # SOURCE3 1
-    angle_coeff @angle:ce-sx-o harmonic 92.502 108.230   # SOURCE3_SOURCE5 27 0.8358
-    angle_coeff @angle:cf-sx-cf harmonic 73.461 94.960   # SOURCE3 1
-    angle_coeff @angle:cf-sx-o harmonic 92.502 108.230   # SOURCE3_SOURCE5 22 0.9547
-    angle_coeff @angle:c-sx-o harmonic 90.915 106.170   # SOURCE3 5 0.9477
-    angle_coeff @angle:ne-sx-ne harmonic 107.648 106.450   # SOURCE3_SOURCE5 5 1.4815
-    angle_coeff @angle:ne-sx-o harmonic 114.103 109.810   # SOURCE3_SOURCE5 13 1.0385
-    angle_coeff @angle:nf-sx-nf harmonic 107.648 106.450   # SOURCE3_SOURCE5 5 1.4815
-    angle_coeff @angle:nf-sx-o harmonic 114.103 109.810   # SOURCE3_SOURCE5 6 0.5536
-    angle_coeff @angle:o-sx-pe harmonic 111.805 106.430   # SOURCE3 9 2.8345
-    angle_coeff @angle:o-sx-pf harmonic 111.805 106.430   # SOURCE3 9
-    angle_coeff @angle:o-sx-px harmonic 109.143 104.770   # SOURCE3 3 1.9810
-    angle_coeff @angle:o-sx-py harmonic 106.155 109.130   # SOURCE3 7 5.6840
-    angle_coeff @angle:o-sx-sx harmonic 79.764 104.650   # SOURCE3 6 3.0524
-    angle_coeff @angle:o-sx-sy harmonic 85.123 103.410   # SOURCE3 5 0.9618
-    angle_coeff @angle:pe-sx-pe harmonic 120.095 92.620   # SOURCE3 1
-    angle_coeff @angle:pf-sx-pf harmonic 120.095 92.620   # SOURCE3 1
-    angle_coeff @angle:py-sx-py harmonic 133.313 69.230   # SOURCE3 3 17.4143
-    angle_coeff @angle:sx-sx-sx harmonic 69.059 84.900   # SOURCE3 1
-    angle_coeff @angle:sy-sx-sy harmonic 69.768 93.520   # SOURCE3 1
-    angle_coeff @angle:c3-sy-ca harmonic 70.945 103.930   # SOURCE4_SOURCE5 136 0.4172
-    angle_coeff @angle:c3-sy-cc harmonic 71.767 101.950   # SOURCE4_SOURCE5 32 1.4362
-    angle_coeff @angle:c3-sy-ce harmonic 71.136 103.530   # SOURCE3_SOURCE5 11 1.3594
-    angle_coeff @angle:c3-sy-cf harmonic 71.136 103.530   # SOURCE3_SOURCE5 8 1.7429
-    angle_coeff @angle:c3-sy-ne harmonic 92.368 102.190   # SOURCE3_SOURCE5 11 3.1966
-    angle_coeff @angle:c3-sy-nf harmonic 92.368 102.190   # SOURCE3_SOURCE5 6 2.3703
-    angle_coeff @angle:c3-sy-o harmonic 93.792 107.850   # SOURCE3_SOURCE5 283 0.5690
-    angle_coeff @angle:c3-sy-pe harmonic 85.480 106.030   # SOURCE3 6 2.6117
-    angle_coeff @angle:c3-sy-pf harmonic 85.480 106.030   # SOURCE3 6
-    angle_coeff @angle:c3-sy-px harmonic 85.416 103.620   # SOURCE3 3 0.7078
-    angle_coeff @angle:c3-sy-py harmonic 87.474 103.390   # SOURCE3 3 0.4563
-    angle_coeff @angle:c3-sy-sx harmonic 66.097 104.640   # SOURCE3 3 4.6276
-    angle_coeff @angle:c3-sy-sy harmonic 67.466 100.780   # SOURCE3 4 1.1633
-    angle_coeff @angle:ca-sy-ca harmonic 71.127 104.440   # SOURCE4_SOURCE5 55 1.7845
-    angle_coeff @angle:ca-sy-cc harmonic 71.045 105.090   # SOURCE4_SOURCE5 10 0.3628
-    angle_coeff @angle:ca-sy-n3 harmonic 92.241 102.440   # SOURCE4_SOURCE5 407 1.1038
-    angle_coeff @angle:ca-sy-n harmonic 90.479 105.370   # SOURCE4_SOURCE5 122 1.2203
-    angle_coeff @angle:ca-sy-ne harmonic 92.539 103.010   # SOURCE4_SOURCE5 36 2.1672
-    angle_coeff @angle:ca-sy-nh harmonic 90.475 105.500   # SOURCE4_SOURCE5 205 1.5936
-    angle_coeff @angle:ca-sy-o harmonic 94.276 108.350   # SOURCE3_SOURCE5 1362 0.6985
-    angle_coeff @angle:ca-sy-oh harmonic 93.834 101.300   # SOURCE4_SOURCE5 94 0.8210
-    angle_coeff @angle:ca-sy-os harmonic 96.750 92.980   # SOURCE3 1
-    angle_coeff @angle:c-sy-c3 harmonic 70.399 101.250   # SOURCE3 3 1.1850
-    angle_coeff @angle:c-sy-c harmonic 69.867 99.810   # SOURCE3 1
-    angle_coeff @angle:cc-sy-n3 harmonic 92.404 102.530   # CORR_SOURCE5 35 0.5689
-    angle_coeff @angle:cc-sy-o harmonic 94.752 107.890   # CORR_SOURCE5 130 0.8911
-    angle_coeff @angle:cd-sy-n3 harmonic 92.404 102.530   # CORR_SOURCE5 35 0.5689
-    angle_coeff @angle:cd-sy-nh harmonic 94.463 97.200   # SOURCE4_SOURCE5 12 0.2429
-    angle_coeff @angle:cd-sy-o harmonic 94.752 107.890   # CORR_SOURCE5 130 0.8911
-    angle_coeff @angle:ce-sy-ce harmonic 71.811 102.780   # SOURCE3 1
-    angle_coeff @angle:ce-sy-o harmonic 94.373 108.380   # SOURCE3_SOURCE5 66 0.9753
-    angle_coeff @angle:cf-sy-cf harmonic 71.811 102.780   # SOURCE3 1
-    angle_coeff @angle:cf-sy-o harmonic 94.373 108.380   # SOURCE3_SOURCE5 56 1.0516
-    angle_coeff @angle:c-sy-o harmonic 91.740 107.480   # SOURCE3_SOURCE5 16 0.7996
-    angle_coeff @angle:n2-sy-o harmonic 121.876 123.530   # SOURCE4 6 1.2388
-    angle_coeff @angle:n3-sy-ne harmonic 120.039 101.930   # SOURCE4_SOURCE5 15 1.4395
-    angle_coeff @angle:n3-sy-o harmonic 123.426 107.130   # SOURCE4_SOURCE5 863 1.1609
-    angle_coeff @angle:na-sy-na harmonic 119.379 98.040   # SOURCE3 1
-    angle_coeff @angle:nc-sy-nc harmonic 132.584 98.040   # SOURCE3 2
-    angle_coeff @angle:nd-sy-nd harmonic 132.584 98.040   # SOURCE3 2
-    angle_coeff @angle:ne-sy-ne harmonic 122.921 98.620   # SOURCE3 1
-    angle_coeff @angle:ne-sy-o harmonic 123.169 109.650   # SOURCE3_SOURCE5 101 1.9902
-    angle_coeff @angle:nf-sy-nf harmonic 122.921 98.620   # SOURCE3 1
-    angle_coeff @angle:nf-sy-o harmonic 123.169 109.650   # SOURCE3_SOURCE5 87 1.9451
-    angle_coeff @angle:nh-sy-o harmonic 123.056 106.230   # SOURCE4_SOURCE5 319 1.7353
-    angle_coeff @angle:n-sy-o harmonic 122.195 107.540   # SOURCE4_SOURCE5 155 1.8699
-    angle_coeff @angle:o-sy-o harmonic 126.375 121.410   # SOURCE3_SOURCE5 734 0.8526
-    angle_coeff @angle:o-sy-oh harmonic 125.990 106.680   # SOURCE3_SOURCE5 166 0.5588
-    angle_coeff @angle:o-sy-os harmonic 123.063 107.520   # SOURCE4_SOURCE5 38 1.6656
-    angle_coeff @angle:o-sy-pe harmonic 109.504 106.900   # SOURCE3 12 1.4524
-    angle_coeff @angle:o-sy-pf harmonic 109.504 106.900   # SOURCE3 12
-    angle_coeff @angle:o-sy-px harmonic 108.122 106.170   # SOURCE3 6 0.7059
-    angle_coeff @angle:o-sy-py harmonic 111.153 106.670   # SOURCE3 10 0.6478
-    angle_coeff @angle:o-sy-sx harmonic 83.961 106.330   # SOURCE3 10 2.0456
-    angle_coeff @angle:o-sy-sy harmonic 84.205 106.190   # SOURCE3 12 0.1754
-    angle_coeff @angle:py-sy-py harmonic 112.342 104.490   # SOURCE3 1
-    angle_coeff @angle:sx-sy-sx harmonic 66.808 101.990   # SOURCE3 1
-    angle_coeff @angle:sy-sy-sy harmonic 66.534 103.290   # SOURCE3 1
-    angle_coeff @angle:c2-c1-cf harmonic 60.047 179.050   # SOURCE4_SOURCE5 9 0.3913
-    angle_coeff @angle:c3-c1-ch harmonic 57.725 178.430   # SOURCE4_SOURCE5 95 0.5682
-    angle_coeff @angle:nf-c1-s harmonic 73.610 175.820   # SOURCE4_SOURCE5 15 0.2067
-    angle_coeff @angle:br-c2-cf harmonic 64.279 121.530   # SOURCE4_SOURCE5 11 0.7009
-    angle_coeff @angle:cd-c2-h4 harmonic 49.786 119.850   # SOURCE4_SOURCE5 16 0.8001
-    angle_coeff @angle:cd-c2-nh harmonic 86.562 123.120   # SOURCE4_SOURCE5 17 1.2171
-    angle_coeff @angle:cd-c2-o harmonic 91.352 123.590   # SOURCE4_SOURCE5 6 0.0560
-    angle_coeff @angle:cf-c2-cl harmonic 72.107 123.470   # SOURCE4_SOURCE5 30 1.0225
-    angle_coeff @angle:cf-c2-h4 harmonic 49.654 122.310   # SOURCE4_SOURCE5 145 1.6214
-    angle_coeff @angle:cf-c2-na harmonic 86.108 124.170   # SOURCE4_SOURCE5 6 1.9423
-    angle_coeff @angle:cf-c2-nh harmonic 87.822 120.710   # SOURCE4_SOURCE5 150 2.3947
-    angle_coeff @angle:cf-c2-no harmonic 86.097 119.650   # SOURCE4_SOURCE5 5 0.9817
-    angle_coeff @angle:cf-c2-o harmonic 91.992 123.370   # SOURCE4_SOURCE5 9 1.0481
-    angle_coeff @angle:cf-c2-oh harmonic 88.571 123.130   # SOURCE4_SOURCE5 62 1.7479
-    angle_coeff @angle:cf-c2-os harmonic 87.995 122.800   # SOURCE4_SOURCE5 98 2.2743
-    angle_coeff @angle:h4-c2-nf harmonic 64.858 119.510   # SOURCE4_SOURCE5 42 1.6302
-    angle_coeff @angle:h5-c2-nf harmonic 64.691 119.850   # SOURCE4_SOURCE5 27 1.3790
-    angle_coeff @angle:nf-c2-os harmonic 114.213 118.760   # SOURCE4 5
-    angle_coeff @angle:nf-c2-ss harmonic 82.205 120.510   # SOURCE4_SOURCE5 23 2.4188
-    angle_coeff @angle:n-c2-nf harmonic 109.323 125.340   # SOURCE4_SOURCE5 15 1.5591
-    angle_coeff @angle:ca-c3-cf harmonic 65.618 112.210   # SOURCE4_SOURCE5 93 1.2595
-    angle_coeff @angle:cd-c3-cx harmonic 65.894 112.100   # SOURCE4_SOURCE5 7 1.7201
-    angle_coeff @angle:c-c3-cf harmonic 65.527 111.890   # SOURCE4_SOURCE5 59 1.5769
-    angle_coeff @angle:cd-c3-hx harmonic 47.588 111.010   # SOURCE4_SOURCE5 10 0.7123
-    angle_coeff @angle:cd-c3-n2 harmonic 84.630 110.310   # SOURCE4_SOURCE5 21 0.5628
-    angle_coeff @angle:cd-c3-n4 harmonic 81.467 115.580   # SOURCE4_SOURCE5 6 1.1723
-    angle_coeff @angle:cd-c3-na harmonic 83.647 113.150   # SOURCE4_SOURCE5 10 0.6466
-    angle_coeff @angle:cd-c3-p5 harmonic 79.513 116.230   # SOURCE4_SOURCE5 6 0.7766
-    angle_coeff @angle:cf-c3-cf harmonic 65.833 111.470   # SOURCE4_SOURCE5 35 0.5985
-    angle_coeff @angle:cf-c3-n harmonic 84.349 110.220   # SOURCE4_SOURCE5 10 1.0919
-    angle_coeff @angle:cf-c3-oh harmonic 84.971 111.190   # SOURCE4_SOURCE5 57 1.5702
-    angle_coeff @angle:cf-c3-os harmonic 85.412 109.500   # SOURCE4_SOURCE5 55 1.8883
-    angle_coeff @angle:cf-c3-ss harmonic 63.337 110.720   # SOURCE4_SOURCE5 12 1.7025
-    angle_coeff @angle:cd-ca-cq harmonic 66.010 124.300   # SOURCE4_SOURCE5 10 0.6423
-    angle_coeff @angle:cf-ca-na harmonic 84.062 119.920   # SOURCE4_SOURCE5 29 0.5242
-    angle_coeff @angle:ch-ca-cq harmonic 67.320 121.530   # SOURCE4_SOURCE5 12 0.1831
-    angle_coeff @angle:cl-ca-cq harmonic 71.726 120.390   # SOURCE4_SOURCE5 34 0.5366
-    angle_coeff @angle:cq-ca-f harmonic 88.831 119.420   # SOURCE4_SOURCE5 30 0.2799
-    angle_coeff @angle:cq-ca-h4 harmonic 48.404 120.090   # SOURCE4_SOURCE5 35 0.4098
-    angle_coeff @angle:cq-ca-na harmonic 90.665 108.790   # SOURCE4_SOURCE5 349 0.5003
-    angle_coeff @angle:cq-ca-nb harmonic 86.369 123.580   # SOURCE4_SOURCE5 79 0.8527
-    angle_coeff @angle:cq-ca-nh harmonic 85.714 121.560   # SOURCE4_SOURCE5 19 0.6123
-    angle_coeff @angle:cq-ca-oh harmonic 86.623 120.850   # SOURCE4_SOURCE5 29 1.4592
-    angle_coeff @angle:cq-ca-ss harmonic 65.950 111.170   # SOURCE4_SOURCE5 16 2.4162
-    angle_coeff @angle:ca-c-nf harmonic 85.290 114.710   # SOURCE4_SOURCE5 9 0.7464
-    angle_coeff @angle:br-cd-c harmonic 65.156 116.280   # SOURCE4_SOURCE5 24 1.3164
-    angle_coeff @angle:br-cd-cd harmonic 63.389 124.050   # SOURCE4_SOURCE5 23 1.9356
-    angle_coeff @angle:br-cd-cc harmonic 63.686 124.230   # SOURCE4_SOURCE5 84 2.2845
-    angle_coeff @angle:br-cd-na harmonic 80.565 121.580   # SOURCE4_SOURCE5 13 0.9881
-    angle_coeff @angle:ca-cd-cf harmonic 64.258 127.010   # SOURCE4_SOURCE5 27 1.6430
-    angle_coeff @angle:ca-cd-nh harmonic 84.253 122.130   # SOURCE4_SOURCE5 11 2.0536
-    angle_coeff @angle:cd-c-cf harmonic 66.433 115.570   # SOURCE4_SOURCE5 8 1.2130
-    angle_coeff @angle:cd-cd-f harmonic 88.377 119.190   # SOURCE4_SOURCE5 19 1.0481
-    angle_coeff @angle:c-cd-ch harmonic 67.046 117.880   # SOURCE4_SOURCE5 19 0.6396
-    angle_coeff @angle:cd-cd-sy harmonic 61.106 128.250   # SOURCE4_SOURCE5 12 0.8482
-    angle_coeff @angle:cc-cd-f harmonic 89.570 121.190   # SOURCE4_SOURCE5 54 0.6386
-    angle_coeff @angle:cc-cd-no harmonic 82.947 128.690   # SOURCE4_SOURCE5 197 1.4212
-    angle_coeff @angle:c-cd-f harmonic 87.759 116.980   # SOURCE4_SOURCE5 33 0.4384
-    angle_coeff @angle:ch-cd-na harmonic 84.878 122.610   # SOURCE4_SOURCE5 7 1.0826
-    angle_coeff @angle:ch-cd-ss harmonic 63.762 120.730   # SOURCE4_SOURCE5 15 0.9326
-    angle_coeff @angle:cd-c-h4 harmonic 47.598 114.830   # SOURCE4_SOURCE5 20 0.4400
-    angle_coeff @angle:cl-cd-na harmonic 90.511 121.120   # SOURCE4_SOURCE5 25 0.9015
-    angle_coeff @angle:cl-cd-ss harmonic 71.934 119.850   # SOURCE4_SOURCE5 16 0.8775
-    angle_coeff @angle:c-cd-nf harmonic 84.503 119.880   # SOURCE4 6
-    angle_coeff @angle:cd-c-s harmonic 64.011 126.280   # SOURCE4_SOURCE5 57 2.2083
-    angle_coeff @angle:cd-c-ss harmonic 64.406 112.400   # SOURCE4_SOURCE5 32 1.0830
-    angle_coeff @angle:cx-cd-nc harmonic 83.147 127.820   # SOURCE4_SOURCE5 15 1.5594
-    angle_coeff @angle:cx-cd-os harmonic 85.414 118.070   # SOURCE4_SOURCE5 13 0.0898
-    angle_coeff @angle:cc-c-cx harmonic 65.553 117.430   # SOURCE4_SOURCE5 24 0.1441
-    angle_coeff @angle:cc-c-nc harmonic 86.534 113.750   # SOURCE4_SOURCE5 14 0.0860
-    angle_coeff @angle:cf-c-cx harmonic 65.246 117.390   # SOURCE4_SOURCE5 13 0.7631
-    angle_coeff @angle:cf-c-h4 harmonic 47.181 114.890   # SOURCE4_SOURCE5 94 0.4993
-    angle_coeff @angle:cf-c-ss harmonic 64.794 110.490   # SOURCE4_SOURCE5 8 0.5728
-    angle_coeff @angle:na-cd-no harmonic 105.313 124.590   # SOURCE4_SOURCE5 114 0.8160
-    angle_coeff @angle:na-cd-oh harmonic 111.744 117.480   # SOURCE4_SOURCE5 23 1.0304
-    angle_coeff @angle:na-cd-sx harmonic 79.683 117.020   # SOURCE4_SOURCE5 19 0.3766
-    angle_coeff @angle:na-cd-sy harmonic 79.507 120.460   # SOURCE4_SOURCE5 8 1.7069
-    angle_coeff @angle:nd-cd-no harmonic 106.922 121.730   # SOURCE4_SOURCE5 10 0.8384
-    angle_coeff @angle:nc-cd-nc harmonic 110.827 128.070   # SOURCE4_SOURCE5 10 0.4198
-    angle_coeff @angle:nc-cd-nf harmonic 107.796 129.010   # SOURCE4_SOURCE5 13 1.6879
-    angle_coeff @angle:nc-cd-no harmonic 108.240 122.750   # SOURCE4_SOURCE5 64 0.2909
-    angle_coeff @angle:nc-cd-sh harmonic 79.198 124.970   # SOURCE4_SOURCE5 13 0.8081
-    angle_coeff @angle:nc-cd-sx harmonic 76.768 127.740   # SOURCE4_SOURCE5 19 0.3234
-    angle_coeff @angle:nc-cd-sy harmonic 79.255 123.030   # SOURCE4_SOURCE5 20 1.2273
-    angle_coeff @angle:nf-cd-ss harmonic 81.707 117.030   # SOURCE4_SOURCE5 10 0.2421
-    angle_coeff @angle:n-cd-n2 harmonic 112.932 119.420   # SOURCE4_SOURCE5 13 0.1189
-    angle_coeff @angle:no-cd-os harmonic 109.068 117.550   # SOURCE4_SOURCE5 82 0.2764
-    angle_coeff @angle:no-cd-ss harmonic 79.693 121.060   # SOURCE4_SOURCE5 23 0.2526
-    angle_coeff @angle:ca-cc-cf harmonic 66.694 124.900   # SOURCE4_SOURCE5 32 1.6591
-    angle_coeff @angle:ca-cc-na harmonic 83.626 123.450   # SOURCE4 39
-    angle_coeff @angle:cd-cc-cg harmonic 67.080 125.790   # SOURCE4_SOURCE5 54 1.7418
-    angle_coeff @angle:cd-cc-cy harmonic 65.987 122.050   # SOURCE4_SOURCE5 12 0.8462
-    angle_coeff @angle:cd-cc-nd harmonic 88.069 123.820   # SOURCE4_SOURCE5 14 0.3678
-    angle_coeff @angle:cc-cc-cy harmonic 64.938 122.040   # SOURCE4_SOURCE5 7 0.2293
-    angle_coeff @angle:cf-cc-nc harmonic 86.641 123.980   # SOURCE4_SOURCE5 5 2.4219
-    angle_coeff @angle:c-cc-h4 harmonic 47.105 118.190   # SOURCE4_SOURCE5 8 0.2226
-    angle_coeff @angle:na-cc-nh harmonic 110.794 117.280   # SOURCE4_SOURCE5 54 1.7570
-    angle_coeff @angle:na-cc-ss harmonic 83.703 111.460   # SOURCE4 20
-    angle_coeff @angle:nc-cc-nc harmonic 107.603 125.700   # SOURCE4_SOURCE5 18 0.6787
-    angle_coeff @angle:oh-cc-os harmonic 115.442 111.610   # SOURCE4_SOURCE5 6 1.1909
-    angle_coeff @angle:c2-cf-cl harmonic 72.080 119.760   # SOURCE4_SOURCE5 38 1.3369
-    angle_coeff @angle:c2-cf-h4 harmonic 49.154 124.550   # SOURCE4_SOURCE5 32 1.8945
-    angle_coeff @angle:c2-cf-n1 harmonic 91.289 118.230   # SOURCE4_SOURCE5 11 1.2780
-    angle_coeff @angle:c2-cf-na harmonic 87.216 119.190   # SOURCE4_SOURCE5 5 0.8452
-    angle_coeff @angle:c2-cf-oh harmonic 87.984 123.700   # SOURCE4_SOURCE5 17 1.7138
-    angle_coeff @angle:c3-cf-ch harmonic 66.013 117.220   # SOURCE4_SOURCE5 26 1.7890
-    angle_coeff @angle:c3-cf-ne harmonic 84.378 120.680   # SOURCE4_SOURCE5 7 2.0560
-    angle_coeff @angle:c3-cf-nh harmonic 82.733 119.560   # SOURCE4_SOURCE5 5 1.0524
-    angle_coeff @angle:ca-cf-cf harmonic 65.684 119.540   # SOURCE4_SOURCE5 18 1.9239
-    angle_coeff @angle:ca-cf-cl harmonic 72.181 114.590   # SOURCE4_SOURCE5 8 0.9719
-    angle_coeff @angle:ca-cf-h4 harmonic 47.047 116.990   # SOURCE4_SOURCE5 181 1.0407
-    angle_coeff @angle:ca-cf-nh harmonic 85.466 115.580   # SOURCE4_SOURCE5 147 1.1060
-    angle_coeff @angle:ca-cf-os harmonic 85.838 115.910   # SOURCE4_SOURCE5 17 1.5899
-    angle_coeff @angle:ca-cf-ss harmonic 63.378 117.520   # SOURCE4_SOURCE5 9 1.2901
-    angle_coeff @angle:c-cf-ca harmonic 65.478 118.280   # SOURCE4_SOURCE5 17 1.7879
-    angle_coeff @angle:cd-cf-cc harmonic 65.259 130.610   # SOURCE4_SOURCE5 19 0.8270
-    angle_coeff @angle:c-cf-cf harmonic 65.150 120.980   # SOURCE4_SOURCE5 37 2.3876
-    angle_coeff @angle:c-cf-ch harmonic 66.500 118.420   # SOURCE4_SOURCE5 34 1.0602
-    angle_coeff @angle:cd-cf-h4 harmonic 47.935 115.680   # SOURCE4_SOURCE5 48 0.8279
-    angle_coeff @angle:c-cf-cl harmonic 71.821 115.470   # SOURCE4_SOURCE5 19 1.2383
-    angle_coeff @angle:cd-cf-nh harmonic 85.299 118.050   # SOURCE4_SOURCE5 13 1.6005
-    angle_coeff @angle:c-cf-cy harmonic 74.704 88.440   # SOURCE4_SOURCE5 34 1.2419
-    angle_coeff @angle:cf-cf-cl harmonic 71.617 117.220   # SOURCE4_SOURCE5 23 1.1321
-    angle_coeff @angle:cf-cf-oh harmonic 86.685 116.850   # SOURCE4_SOURCE5 19 1.5331
-    angle_coeff @angle:ce-cf-cy harmonic 62.247 137.580   # SOURCE4_SOURCE5 18 1.4229
-    angle_coeff @angle:ce-cf-h4 harmonic 49.339 122.950   # SOURCE4_SOURCE5 18 1.1766
-    angle_coeff @angle:ce-cf-n1 harmonic 90.464 119.940   # SOURCE4_SOURCE5 7 1.8420
-    angle_coeff @angle:ce-cf-nh harmonic 87.337 121.380   # SOURCE4_SOURCE5 27 1.6583
-    angle_coeff @angle:ch-cf-n2 harmonic 87.851 121.140   # SOURCE4_SOURCE5 8 0.9418
-    angle_coeff @angle:c-cf-oh harmonic 86.196 115.760   # SOURCE4_SOURCE5 15 2.2145
-    angle_coeff @angle:c-cf-os harmonic 86.086 114.670   # SOURCE4_SOURCE5 26 2.3740
-    angle_coeff @angle:h4-cf-n1 harmonic 64.863 116.640   # SOURCE4_SOURCE5 12 0.5604
-    angle_coeff @angle:h4-cf-nf harmonic 62.153 115.650   # SOURCE4_SOURCE5 12 1.7190
-    angle_coeff @angle:n2-cf-os harmonic 114.215 117.950   # SOURCE4_SOURCE5 13 0.4519
-    angle_coeff @angle:n2-cf-ss harmonic 81.512 117.230   # SOURCE4 6
-    angle_coeff @angle:nf-cf-nh harmonic 111.319 113.640   # SOURCE4_SOURCE5 29 1.5167
-    angle_coeff @angle:ne-cf-nh harmonic 112.342 119.270   # SOURCE4_SOURCE5 17 1.8891
-    angle_coeff @angle:ca-ce-cd harmonic 64.611 130.880   # SOURCE4_SOURCE5 29 1.2258
-    angle_coeff @angle:c-ce-cc harmonic 66.092 117.820   # SOURCE4_SOURCE5 19 0.9022
-    angle_coeff @angle:c-ce-n2 harmonic 88.177 114.410   # SOURCE4_SOURCE5 8 1.4615
-    angle_coeff @angle:h4-ce-nf harmonic 64.320 120.560   # SOURCE4_SOURCE5 33 0.8495
-    angle_coeff @angle:c1-ch-cd harmonic 58.883 178.610   # SOURCE4_SOURCE5 7 0.3553
-    angle_coeff @angle:ch-cg-cg harmonic 60.571 179.580   # SOURCE4_SOURCE5 48 0.3197
-    angle_coeff @angle:n-c-nf harmonic 113.600 110.260   # SOURCE4_SOURCE5 15 1.6743
-    angle_coeff @angle:ca-cq-na harmonic 86.507 119.500   # SOURCE4_SOURCE5 38 0.8587
-    angle_coeff @angle:nb-cq-nb harmonic 110.031 125.790   # SOURCE4_SOURCE5 6 0.6645
-    angle_coeff @angle:cd-cx-hc harmonic 47.813 113.930   # SOURCE4_SOURCE5 29 0.6832
-    angle_coeff @angle:cf-cy-h2 harmonic 45.874 117.400   # SOURCE4_SOURCE5 21 0.5798
-    angle_coeff @angle:cf-cy-n harmonic 94.195 87.940   # SOURCE4_SOURCE5 24 0.2234
-    angle_coeff @angle:cf-cy-ss harmonic 60.454 120.540   # SOURCE4_SOURCE5 21 2.1971
-    angle_coeff @angle:cd-n2-na harmonic 91.793 109.240   # SOURCE4_SOURCE5 14 1.5712
-    angle_coeff @angle:cd-n2-nh harmonic 88.704 118.470   # SOURCE4_SOURCE5 7 1.6660
-    angle_coeff @angle:c3-n4-cd harmonic 64.438 111.040   # SOURCE4_SOURCE5 11 1.9847
-    angle_coeff @angle:c3-na-cq harmonic 65.414 119.620   # SOURCE4_SOURCE5 10 0.5495
-    angle_coeff @angle:ca-na-cq harmonic 67.035 120.860   # SOURCE4_SOURCE5 38 1.4370
-    angle_coeff @angle:cd-na-cf harmonic 64.694 126.610   # SOURCE4_SOURCE5 8 0.5158
-    angle_coeff @angle:cq-nb-nb harmonic 86.918 120.960   # SOURCE4_SOURCE5 20 0.6372
-    angle_coeff @angle:c-n-cf harmonic 63.457 131.380   # SOURCE4_SOURCE5 225 1.7874
-    angle_coeff @angle:ca-nc-nd harmonic 92.520 108.340   # SOURCE4_SOURCE5 14 0.2755
-    angle_coeff @angle:c2-nf-ch harmonic 70.178 123.230   # SOURCE4_SOURCE5 27 1.1966
-    angle_coeff @angle:c-nf-sy harmonic 65.604 116.430   # SOURCE4_SOURCE5 10 2.0084
-    angle_coeff @angle:c3-nh-ce harmonic 65.126 120.120   # SOURCE4_SOURCE5 32 2.1639
-    angle_coeff @angle:cd-nh-n2 harmonic 85.504 120.090   # SOURCE4_SOURCE5 16 0.9182
-    angle_coeff @angle:cd-nh-sy harmonic 62.976 122.520   # SOURCE4_SOURCE5 37 1.3342
-    angle_coeff @angle:cf-nh-sy harmonic 65.279 113.390   # SOURCE4_SOURCE5 8 1.1060
-    angle_coeff @angle:hn-n-nd harmonic 62.278 115.420   # SOURCE4_SOURCE5 24 0.7584
-    angle_coeff @angle:cd-no-o harmonic 87.737 117.490   # SOURCE4_SOURCE5 426 0.5387
-    angle_coeff @angle:n3-py-nf harmonic 79.409 108.760   # SOURCE4_SOURCE5 18 1.1434
-    angle_coeff @angle:cd-s6-o harmonic 95.603 103.760   # SOURCE4_SOURCE5 15 0.9562
-    angle_coeff @angle:cd-sh-hs harmonic 53.591 95.010   # SOURCE4_SOURCE5 15 1.4000
-    angle_coeff @angle:c-ss-cd harmonic 75.135 94.890   # SOURCE4_SOURCE5 18 1.2231
-    angle_coeff @angle:c3-sx-cd harmonic 73.054 95.180   # SOURCE4_SOURCE5 24 0.6543
-    angle_coeff @angle:cd-sx-o harmonic 94.293 104.810   # SOURCE4_SOURCE5 28 1.4279
-    angle_coeff @angle:c3-sy-cd harmonic 71.767 101.950   # SOURCE4_SOURCE5 20 1.3784
-    angle_coeff @angle:ca-sy-cd harmonic 71.045 105.090   # SOURCE4_SOURCE5 5 0.3628
-    angle_coeff @angle:ca-sy-nf harmonic 92.539 103.010   # SOURCE4_SOURCE5 25 2.4137
-    angle_coeff @angle:cc-sy-nh harmonic 94.463 97.200   # SOURCE4_SOURCE5 6 0.2429
-    angle_coeff @angle:n3-sy-nf harmonic 120.039 101.930   # SOURCE4_SOURCE5 10 1.4898
-    angle_coeff @angle:cl-py-ne harmonic 67.181 109.160   # SOURCE5 79 0.9726
-    angle_coeff @angle:ce-ce-nh harmonic 85.786 116.410   # SOURCE5 70 1.9262
-    angle_coeff @angle:cp-ca-os harmonic 87.894 116.910   # SOURCE5 38 1.2997
-    angle_coeff @angle:ca-cc-ca harmonic 65.280 122.940   # SOURCE5 37 2.3284
-    angle_coeff @angle:h1-c3-i harmonic 39.280 103.880   # SOURCE5 43 0.8359
-    angle_coeff @angle:h4-c2-h4 harmonic 37.559 117.920   # SOURCE5 46 1.0787
-    angle_coeff @angle:c-ss-ss harmonic 72.810 97.680   # SOURCE5 29 1.7788
-    angle_coeff @angle:f-py-ne harmonic 83.682 108.600   # SOURCE5 47 0.7739
-    angle_coeff @angle:ca-nh-ce harmonic 65.017 127.740   # SOURCE5 32 0.9569
-    angle_coeff @angle:ce-cx-cx harmonic 64.347 118.620   # SOURCE5 40 1.7472
-    angle_coeff @angle:py-ne-py harmonic 111.020 121.410   # SOURCE5 34 1.5196
-    angle_coeff @angle:c-cd-ss harmonic 62.961 121.970   # SOURCE5 29 2.1476
-    angle_coeff @angle:s-p5-ss harmonic 46.401 116.670   # SOURCE5 27 1.1060
-    angle_coeff @angle:cx-c3-nh harmonic 86.752 103.860   # SOURCE5 29 2.2522
-    angle_coeff @angle:cc-cc-cl harmonic 72.034 119.990   # SOURCE5 43 1.9574
-    angle_coeff @angle:cd-na-cx harmonic 66.440 116.390   # SOURCE5 14 0.5535
-    angle_coeff @angle:h1-cy-nh harmonic 59.704 113.860   # SOURCE5 31 0.8499
-    angle_coeff @angle:h5-c-os harmonic 63.962 113.090   # SOURCE5 20 0.1826
-    angle_coeff @angle:c2-c3-n4 harmonic 81.944 113.640   # SOURCE5 18 2.3563
-    angle_coeff @angle:c2-cx-c3 harmonic 65.275 115.480   # SOURCE5 22 1.1986
-    angle_coeff @angle:c3-c2-cx harmonic 64.810 117.870   # SOURCE5 20 2.2886
-    angle_coeff @angle:br-cx-cx harmonic 62.999 119.040   # SOURCE5 21 0.7114
-    angle_coeff @angle:cc-cf-ch harmonic 68.168 122.270   # SOURCE5 30 0.9028
-    angle_coeff @angle:c3-c3-sx harmonic 63.092 110.500   # SOURCE5 14 1.4461
-    angle_coeff @angle:ca-cy-hc harmonic 46.450 114.530   # SOURCE5 17 1.6221
-    angle_coeff @angle:cx-c1-n1 harmonic 74.188 178.250   # SOURCE5 17 0.8798
-    angle_coeff @angle:cl-py-cl harmonic 61.568 101.950   # SOURCE5 12 0.7596
-    angle_coeff @angle:c2-ce-cx harmonic 66.366 122.740   # SOURCE5 23 1.5745
-    angle_coeff @angle:c3-c-cx harmonic 64.715 116.040   # SOURCE5 14 1.1793
-    angle_coeff @angle:cf-cc-os harmonic 87.197 123.070   # SOURCE5 15 1.3662
-    angle_coeff @angle:cd-cd-cl harmonic 72.034 119.990   # SOURCE5 43 1.9574
-    angle_coeff @angle:c3-py-ca harmonic 46.073 107.270   # SOURCE5 20 1.8136
-    angle_coeff @angle:c3-c3-py harmonic 80.645 111.570   # SOURCE5 14 1.9142
-    angle_coeff @angle:c3-py-s harmonic 46.250 113.850   # SOURCE5 14 0.3847
-    angle_coeff @angle:ca-c-cx harmonic 64.997 117.660   # SOURCE5 20 1.5268
-    angle_coeff @angle:ce-ce-os harmonic 86.756 115.190   # SOURCE5 15 2.1777
-    angle_coeff @angle:c3-n4-cx harmonic 62.636 117.290   # SOURCE5 15 0.3164
-    angle_coeff @angle:h4-ce-sy harmonic 42.563 115.000   # SOURCE5 20 1.1588
-    angle_coeff @angle:hx-cy-n4 harmonic 58.977 110.620   # SOURCE5 14 1.8211
-    angle_coeff @angle:cy-no-o harmonic 84.157 116.830   # SOURCE5 17 1.1181
-    angle_coeff @angle:cc-cd-cx harmonic 66.301 124.150   # SOURCE5 10 1.8770
-    angle_coeff @angle:ca-nb-na harmonic 87.254 118.780   # SOURCE5 10 0.6408
-    angle_coeff @angle:cl-c3-cy harmonic 71.118 111.890   # SOURCE5 12 0.7377
-    angle_coeff @angle:f-c2-h4 harmonic 66.183 112.050   # SOURCE5 13 0.7763
-    angle_coeff @angle:ca-py-s harmonic 45.997 116.310   # SOURCE5 11 1.2602
-    angle_coeff @angle:cl-c3-cx harmonic 71.664 110.760   # SOURCE5 9 1.3315
-    angle_coeff @angle:ca-nh-cy harmonic 63.219 126.620   # SOURCE5 12 1.1353
-    angle_coeff @angle:cy-cy-no harmonic 79.836 115.430   # SOURCE5 15 1.0848
-    angle_coeff @angle:ce-n1-n1 harmonic 77.561 177.620   # SOURCE5 10 0.5740
-    angle_coeff @angle:cy-cy-hx harmonic 45.080 115.920   # SOURCE5 9 1.5918
-    angle_coeff @angle:ce-n-hn harmonic 48.071 113.830   # SOURCE5 11 1.3642
-    angle_coeff @angle:c3-cx-cu harmonic 63.779 120.910   # SOURCE5 11 0.4272
-    angle_coeff @angle:cf-cf-ne harmonic 86.585 120.790   # SOURCE5 9 1.8014
-    angle_coeff @angle:f-p5-na harmonic 88.711 89.260   # SOURCE5 12 1.2991
-    angle_coeff @angle:h4-ce-nh harmonic 62.318 115.580   # SOURCE5 10 0.8050
-    angle_coeff @angle:ne-c-s harmonic 82.148 124.230   # SOURCE5 9 1.7990
-    angle_coeff @angle:ca-os-py harmonic 83.011 123.310   # SOURCE5 12 0.8994
-    angle_coeff @angle:cf-ce-cl harmonic 71.390 121.940   # SOURCE5 20 1.2372
-    angle_coeff @angle:cy-cy-n4 harmonic 90.361 89.940   # SOURCE5 10 0.7009
-    angle_coeff @angle:na-cc-sh harmonic 79.224 122.950   # SOURCE5 9 1.1542
-    angle_coeff @angle:nb-na-o harmonic 113.391 118.130   # SOURCE5 11 0.6838
-    angle_coeff @angle:c-cx-n3 harmonic 82.187 116.960   # SOURCE5 11 1.3298
-    angle_coeff @angle:cd-cy-hc harmonic 48.302 107.200   # SOURCE5 8 0.5300
-    angle_coeff @angle:f-c3-no harmonic 111.081 107.760   # SOURCE5 11 0.3179
-    angle_coeff @angle:ce-cd-na harmonic 85.967 124.930   # SOURCE5 9 0.9918
-    angle_coeff @angle:cq-cp-cq harmonic 69.705 108.020   # SOURCE5 24 0.5633
-    angle_coeff @angle:os-py-s harmonic 59.825 116.220   # SOURCE5 11 0.4580
-    angle_coeff @angle:c-c3-cy harmonic 65.476 110.880   # SOURCE5 9 1.4172
-    angle_coeff @angle:cy-c2-ha harmonic 45.849 118.590   # SOURCE5 5 1.8406
-    angle_coeff @angle:cp-cq-cp harmonic 69.705 108.020   # SOURCE5 24 0.5633
-    angle_coeff @angle:cx-cu-cx harmonic 89.228 63.190   # SOURCE5 12 0.2140
-    angle_coeff @angle:cu-c2-ha harmonic 50.414 121.490   # SOURCE5 12 0.1524
-    angle_coeff @angle:cd-ce-cg harmonic 68.168 122.270   # SOURCE5 30 0.9028
-    angle_coeff @angle:cf-ne-ne harmonic 87.949 113.170   # SOURCE5 15 1.6715
-    angle_coeff @angle:c3-c2-no harmonic 82.781 115.940   # SOURCE5 9 0.9963
-    angle_coeff @angle:f-cy-f harmonic 120.355 108.560   # SOURCE5 9 1.2393
-    angle_coeff @angle:c2-cy-hc harmonic 46.979 112.800   # SOURCE5 10 0.5936
-    angle_coeff @angle:c3-c2-cy harmonic 64.260 117.990   # SOURCE5 10 1.8958
-    angle_coeff @angle:c-ce-h4 harmonic 46.659 118.080   # SOURCE5 8 2.4522
-    angle_coeff @angle:cf-cc-n harmonic 86.203 124.200   # SOURCE5 10 0.8706
-    angle_coeff @angle:cd-cc-i harmonic 60.056 124.280   # SOURCE5 14 1.7120
-    angle_coeff @angle:ce-cf-cl harmonic 71.390 121.940   # SOURCE5 20 1.2372
-    angle_coeff @angle:cl-c3-p5 harmonic 92.521 109.520   # SOURCE5 9 0.8307
-    angle_coeff @angle:c2-c3-no harmonic 83.742 107.190   # SOURCE5 9 0.5470
-    angle_coeff @angle:ce-nf-nf harmonic 87.949 113.170   # SOURCE5 15 1.6715
-    angle_coeff @angle:c1-c3-cx harmonic 66.544 112.350   # SOURCE5 11 0.3186
-    angle_coeff @angle:ce-c3-h2 harmonic 46.896 112.270   # SOURCE5 9 0.2011
-    angle_coeff @angle:na-cd-na harmonic 115.931 106.600   # SOURCE5 10 1.3968
-    angle_coeff @angle:cx-cx-n4 harmonic 113.255 60.300   # SOURCE5 10 0.1253
-    angle_coeff @angle:c1-cx-hc harmonic 48.408 114.860   # SOURCE5 6 0.1269
-    angle_coeff @angle:cg-ca-nb harmonic 87.852 116.870   # SOURCE5 10 0.6088
-    angle_coeff @angle:ce-c2-f harmonic 90.032 122.620   # SOURCE5 11 1.4117
-    angle_coeff @angle:cp-ca-cq harmonic 70.964 111.520   # SOURCE5 8 0.0849
-    angle_coeff @angle:cl-py-nf harmonic 67.181 109.160   # SOURCE5 79 0.9726
-    angle_coeff @angle:ca-c3-cy harmonic 65.233 112.320   # SOURCE5 7 0.8064
-    angle_coeff @angle:ch-cd-nd harmonic 85.036 123.030   # SOURCE5 7 0.2371
-    angle_coeff @angle:h1-cy-ss harmonic 41.667 111.560   # SOURCE5 6 1.1376
-    angle_coeff @angle:h5-cc-n2 harmonic 63.976 123.280   # SOURCE5 5 1.2554
-    angle_coeff @angle:cc-na-cy harmonic 64.047 126.730   # SOURCE5 13 0.8228
-    angle_coeff @angle:c-c3-no harmonic 83.428 106.990   # SOURCE5 8 1.0618
-    angle_coeff @angle:c3-py-c3 harmonic 46.116 105.720   # SOURCE5 10 2.4094
-    angle_coeff @angle:hx-c3-n3 harmonic 60.702 111.730   # SOURCE5 10 0.1463
-    angle_coeff @angle:cf-cf-nh harmonic 85.786 116.410   # SOURCE5 70 1.9262
-    angle_coeff @angle:c3-n3-py harmonic 81.527 118.270   # SOURCE5 8 1.5513
-    angle_coeff @angle:h5-c2-os harmonic 64.726 110.950   # SOURCE5 9 1.4177
-    angle_coeff @angle:cc-c3-ce harmonic 66.308 110.890   # SOURCE5 7 2.0183
-    angle_coeff @angle:n4-c3-p5 harmonic 104.054 106.090   # SOURCE5 10 1.7975
-    angle_coeff @angle:ne-cd-ss harmonic 79.536 126.000   # SOURCE5 6 1.6775
-    angle_coeff @angle:na-cd-ne harmonic 111.251 122.470   # SOURCE5 7 2.4448
-    angle_coeff @angle:cl-c3-h3 harmonic 48.652 107.660   # SOURCE5 10 0.1942
-    angle_coeff @angle:h5-c-s harmonic 44.037 123.510   # SOURCE5 6 0.5125
-    angle_coeff @angle:cf-ce-ss harmonic 63.673 120.950   # SOURCE5 15 1.8784
-    angle_coeff @angle:c3-c2-f harmonic 87.663 113.280   # SOURCE5 8 1.0861
-    angle_coeff @angle:h4-c2-oh harmonic 64.512 114.610   # SOURCE5 8 1.2250
-    angle_coeff @angle:ne-ce-nf harmonic 108.272 127.960   # SOURCE5 10 1.2321
-    angle_coeff @angle:cc-n-cd harmonic 67.143 121.050   # SOURCE5 7 0.3580
-    angle_coeff @angle:f-py-f harmonic 90.389 97.510   # SOURCE5 5 0.2281
-    angle_coeff @angle:n-cc-os harmonic 110.414 119.020   # SOURCE5 8 1.4066
-    angle_coeff @angle:cq-cp-nb harmonic 85.943 120.010   # SOURCE5 14 1.1266
-    angle_coeff @angle:c-c-s harmonic 64.027 121.310   # SOURCE5 8 0.9033
-    angle_coeff @angle:cf-ce-os harmonic 88.396 120.230   # SOURCE5 8 2.3122
-    angle_coeff @angle:br-ce-c2 harmonic 64.169 120.520   # SOURCE5 8 0.4148
-    angle_coeff @angle:cp-nb-na harmonic 87.511 118.110   # SOURCE5 5 0.5760
-    angle_coeff @angle:n-s6-oh harmonic 123.280 97.300   # SOURCE5 8 0.9381
-    angle_coeff @angle:cd-c3-h2 harmonic 47.679 110.470   # SOURCE5 12 1.1111
-    angle_coeff @angle:nb-ca-sy harmonic 81.256 115.730   # SOURCE5 6 0.4033
-    angle_coeff @angle:na-sy-o harmonic 122.952 105.300   # SOURCE5 5 1.0811
-    angle_coeff @angle:hx-cx-hx harmonic 37.969 115.770   # SOURCE5 9 0.0901
-    angle_coeff @angle:cd-cf-ne harmonic 86.147 122.390   # SOURCE5 7 1.4919
-    angle_coeff @angle:h5-c-oh harmonic 65.262 109.490   # SOURCE5 7 0.3600
-    angle_coeff @angle:cy-n-cy harmonic 71.371 94.550   # SOURCE5 5 0.6286
-    angle_coeff @angle:br-c3-no harmonic 81.143 106.960   # SOURCE5 6 2.2092
-    angle_coeff @angle:c2-ss-s4 harmonic 73.233 92.420   # SOURCE5 8 0.4009
-    angle_coeff @angle:c3-nh-o harmonic 85.477 117.530   # SOURCE5 7 1.0041
-    angle_coeff @angle:br-cc-ss harmonic 65.672 120.060   # SOURCE5 6 0.2609
-    angle_coeff @angle:c-ce-ss harmonic 64.495 113.230   # SOURCE5 6 1.9344
-    angle_coeff @angle:c3-n-n3 harmonic 82.135 117.560   # SOURCE5 6 2.4546
-    angle_coeff @angle:h5-ca-na harmonic 62.521 115.800   # SOURCE5 8 0.4738
-    angle_coeff @angle:n2-nh-oh harmonic 106.301 117.890   # SOURCE5 6 0.2008
-    angle_coeff @angle:c2-c3-p5 harmonic 80.813 112.220   # SOURCE5 6 0.6523
-    angle_coeff @angle:c3-cx-nh harmonic 82.121 116.580   # SOURCE5 7 1.1795
-    angle_coeff @angle:c2-cc-ss harmonic 62.687 127.480   # SOURCE5 6 0.3389
-    angle_coeff @angle:c-ca-na harmonic 84.333 117.810   # SOURCE5 7 2.2477
-    angle_coeff @angle:cl-c2-n2 harmonic 91.772 121.450   # SOURCE5 8 0.8251
-    angle_coeff @angle:n2-s4-ne harmonic 122.203 104.290   # SOURCE5 8 0.9503
-    angle_coeff @angle:nc-c-s harmonic 82.136 124.470   # SOURCE5 7 1.3793
-    angle_coeff @angle:o-sy-ss harmonic 85.092 107.590   # SOURCE5 7 2.0694
-    angle_coeff @angle:c2-ce-ss harmonic 62.956 123.860   # SOURCE5 5 1.0553
-    angle_coeff @angle:c3-cx-ca harmonic 64.734 117.010   # SOURCE5 6 1.1320
-    angle_coeff @angle:cc-cc-nf harmonic 87.342 121.680   # SOURCE5 7 1.9093
-    angle_coeff @angle:ca-nd-cd harmonic 73.420 104.240   # SOURCE5 8 0.2625
-    angle_coeff @angle:cc-n2-oh harmonic 89.258 113.250   # SOURCE5 7 1.6484
-    angle_coeff @angle:ca-os-sy harmonic 63.798 118.010   # SOURCE5 8 2.0392
-    angle_coeff @angle:hx-c3-p5 harmonic 54.750 107.590   # SOURCE5 7 1.8329
-    angle_coeff @angle:ca-ce-n harmonic 83.340 118.990   # SOURCE5 8 0.3821
-    angle_coeff @angle:h4-ce-sx harmonic 41.742 115.270   # SOURCE5 5 0.1053
-    angle_coeff @angle:c3-ce-ne harmonic 83.806 116.230   # SOURCE5 5 1.2988
-    angle_coeff @angle:c1-n1-ce harmonic 61.729 176.870   # SOURCE5 7 0.6686
-    angle_coeff @angle:c3-n2-cd harmonic 67.858 117.010   # SOURCE5 6 1.8279
-    angle_coeff @angle:cc-c3-h2 harmonic 47.679 110.470   # SOURCE5 12 1.1111
-    angle_coeff @angle:ca-ce-cg harmonic 67.208 116.470   # SOURCE5 5 1.0847
-    angle_coeff @angle:c2-cc-na harmonic 86.738 123.270   # SOURCE5 6 1.9888
-    angle_coeff @angle:ca-c3-s4 harmonic 63.907 109.520   # SOURCE5 7 1.3239
-    angle_coeff @angle:n2-cf-nf harmonic 111.801 120.690   # SOURCE5 6 1.4522
-    angle_coeff @angle:ce-cf-ss harmonic 63.673 120.950   # SOURCE5 15 1.8784
-    angle_coeff @angle:c3-cx-ss harmonic 62.514 114.160   # SOURCE5 7 0.1562
-    angle_coeff @angle:nh-ce-nh harmonic 108.620 119.710   # SOURCE5 6 0.4946
-    angle_coeff @angle:cd-c-ne harmonic 87.008 112.220   # SOURCE5 6 0.1806
-    angle_coeff @angle:na-c3-ss harmonic 82.873 103.150   # SOURCE5 8 0.3361
-    angle_coeff @angle:cf-cf-os harmonic 86.756 115.190   # SOURCE5 15 2.1777
-    angle_coeff @angle:cx-c3-h2 harmonic 46.468 114.010   # SOURCE5 8 0.8649
-    angle_coeff @angle:cv-ss-cy harmonic 79.244 82.620   # SOURCE5 8 0.2654
-    angle_coeff @angle:ss-cy-ss harmonic 68.296 95.040   # SOURCE5 6 0.9436
-    angle_coeff @angle:ce-cx-os harmonic 82.835 117.210   # SOURCE5 6 1.3466
-    angle_coeff @angle:nb-ca-ne harmonic 109.027 121.410   # SOURCE5 6 1.6965
-    angle_coeff @angle:br-ca-nb harmonic 81.701 116.350   # SOURCE5 5 0.4508
-    angle_coeff @angle:c3-nh-os harmonic 84.400 110.370   # SOURCE5 6 2.4123
-    angle_coeff @angle:c2-nh-p5 harmonic 81.068 125.900   # SOURCE5 6 1.8594
-    angle_coeff @angle:br-ca-cp harmonic 63.564 121.390   # SOURCE5 7 0.3403
-    angle_coeff @angle:cc-ce-cc harmonic 67.224 116.170   # SOURCE5 6 0.4089
-    angle_coeff @angle:c3-nh-s6 harmonic 63.928 116.490   # SOURCE5 6 0.5375
-    angle_coeff @angle:cx-c3-na harmonic 82.551 114.780   # SOURCE5 7 1.7481
-    angle_coeff @angle:ca-os-p3 harmonic 85.566 110.460   # SOURCE5 5 0.0025
-    angle_coeff @angle:ce-cf-sy harmonic 62.892 123.190   # SOURCE5 5 0.3760
-    angle_coeff @angle:ca-n2-n1 harmonic 92.483 118.480   # SOURCE5 5 0.1464
-    angle_coeff @angle:cd-cd-no harmonic 82.299 125.950   # SOURCE5 5 2.2787
-    angle_coeff @angle:na-n2-os harmonic 113.058 104.340   # SOURCE5 6 0.3185
-    angle_coeff @angle:ce-c3-f harmonic 88.332 110.310   # SOURCE5 6 0.9204
-    angle_coeff @angle:cx-cc-na harmonic 81.840 127.210   # SOURCE5 7 2.0873
-    angle_coeff @angle:n-n2-na harmonic 113.870 106.040   # SOURCE5 6 0.3975
-    angle_coeff @angle:c3-cf-cc harmonic 67.117 117.430   # SOURCE5 5 2.0116
-    angle_coeff @angle:ca-na-cy harmonic 63.636 128.060   # SOURCE5 7 0.2603
-    angle_coeff @angle:h1-c3-py harmonic 54.323 109.380   # SOURCE5 7 0.4767
-    angle_coeff @angle:cy-s6-cy harmonic 75.496 86.770   # SOURCE5 5 1.5405
-    angle_coeff @angle:ce-ce-s4 harmonic 63.624 119.120   # SOURCE5 6 0.0093
-    angle_coeff @angle:c3-p3-cy harmonic 45.442 103.850   # SOURCE5 6 0.6245
-    angle_coeff @angle:h2-cx-os harmonic 60.942 114.700   # SOURCE5 7 1.4166
-    angle_coeff @angle:c-c-ce harmonic 64.646 115.440   # SOURCE5 5 1.0373
-    angle_coeff @angle:ce-cy-h1 harmonic 46.242 115.490   # SOURCE5 5 0.2559
-    angle_coeff @angle:cx-c3-ss harmonic 64.879 105.420   # SOURCE5 7 0.4078
-    angle_coeff @angle:cg-ce-ss harmonic 63.731 118.190   # SOURCE5 5 1.0760
-    angle_coeff @angle:br-cy-cy harmonic 61.847 119.270   # SOURCE5 6 1.4624
-    angle_coeff @angle:c-cy-cl harmonic 71.094 112.180   # SOURCE5 5 2.4165
-    angle_coeff @angle:c-cx-n harmonic 81.704 120.510   # SOURCE5 7 1.7811
-    angle_coeff @angle:br-c3-f harmonic 82.493 109.620   # SOURCE5 7 0.6251
-    angle_coeff @angle:c3-n4-cy harmonic 63.514 112.130   # SOURCE5 5 0.7180
-    angle_coeff @angle:ce-cv-ss harmonic 61.912 130.090   # SOURCE5 7 2.1973
-    angle_coeff @angle:cc-cd-i harmonic 60.200 124.280   # SOURCE5 14 1.7120
-    angle_coeff @angle:c2-ss-ca harmonic 73.005 102.780   # SOURCE5 5 0.7426
-    angle_coeff @angle:c-cx-ce harmonic 64.969 116.840   # SOURCE5 7 1.2393
-    angle_coeff @angle:cy-nh-cy harmonic 71.537 93.310   # SOURCE5 6 0.3047
-    angle_coeff @angle:cx-c-h4 harmonic 46.665 115.380   # SOURCE5 7 0.1819
-    angle_coeff @angle:c-n4-c3 harmonic 63.969 108.760   # SOURCE5 7 1.5097
-    angle_coeff @angle:f-cy-py harmonic 99.595 113.190   # SOURCE5 8 0.9744
-    angle_coeff @angle:n2-c3-ss harmonic 80.436 109.390   # SOURCE5 5 1.4343
-    angle_coeff @angle:c3-ss-cf harmonic 71.418 101.280   # SOURCE5 6 2.4411
-    angle_coeff @angle:ce-cy-hc harmonic 46.374 114.840   # SOURCE5 5 0.4991
-    angle_coeff @angle:br-cc-nc harmonic 82.466 116.250   # SOURCE5 5 0.0824
-    angle_coeff @angle:h3-c3-n harmonic 61.280 109.880   # SOURCE5 6 0.7497
-    angle_coeff @angle:ca-ne-cd harmonic 67.557 123.670   # SOURCE5 5 2.0742
-    angle_coeff @angle:cx-n-cy harmonic 64.984 116.210   # SOURCE5 6 0.4758
-    angle_coeff @angle:cl-c3-s4 harmonic 71.477 111.990   # SOURCE5 6 1.5116
-    angle_coeff @angle:cp-cq-nb harmonic 85.943 120.010   # SOURCE5 14 1.1266
-    angle_coeff @angle:cc-cd-o harmonic 86.659 136.060   # SOURCE5 5 0.5251
-    angle_coeff @angle:hx-cy-hx harmonic 38.598 110.800   # SOURCE5 5 0.4155
-    angle_coeff @angle:cc-na-sy harmonic 61.877 125.170   # SOURCE5 5 1.1548
-    angle_coeff @angle:h1-cy-na harmonic 62.857 106.380   # SOURCE5 5 0.0918
-    angle_coeff @angle:h4-cf-sy harmonic 42.563 115.000   # SOURCE5 20 1.1588
-    angle_coeff @angle:c-p5-c3 harmonic 44.432 111.280   # SOURCE5 6 2.1227
-    angle_coeff @angle:ca-c-nc harmonic 84.546 117.030   # SOURCE5 5 0.2959
-    angle_coeff @angle:c3-os-sy harmonic 63.872 115.050   # SOURCE5 5 0.9975
-    angle_coeff @angle:cd-ne-sy harmonic 65.441 120.780   # SOURCE5 5 1.2762
-    angle_coeff @angle:cx-ca-nb harmonic 85.768 116.900   # SOURCE5 5 0.8439
-    angle_coeff @angle:nc-ss-ss harmonic 93.760 97.440   # SOURCE5 6 0.0880
-    angle_coeff @angle:hp-p5-os harmonic 45.642 103.080   # SOURCE5 5 0.8064
-    angle_coeff @angle:ca-n-oh harmonic 84.294 115.620   # SOURCE5 5 1.0474
-    angle_coeff @angle:c3-s6-ne harmonic 91.348 108.190   # SOURCE5 5 0.2914
-    angle_coeff @angle:c1-cx-h1 harmonic 48.407 114.800   # SOURCE5 5 0.4789
-    angle_coeff @angle:na-c3-oh harmonic 109.816 108.590   # SOURCE5 6 1.4542
-    angle_coeff @angle:n-nc-nd harmonic 109.773 119.880   # SOURCE5 5 0.1982
-    angle_coeff @angle:c3-na-nb harmonic 85.173 113.140   # SOURCE5 5 0.4557
-    angle_coeff @angle:ne-c-os harmonic 113.522 112.010   # SOURCE5 5 1.9012
-    angle_coeff @angle:br-ce-ce harmonic 64.975 115.220   # SOURCE5 6 0.2328
-    angle_coeff @angle:cc-c2-oh harmonic 91.119 115.180   # SOURCE5 6 0.1517
-    angle_coeff @angle:c1-cx-os harmonic 84.507 117.430   # SOURCE5 5 0.5408
-    angle_coeff @angle:nc-cc-os harmonic 109.642 121.720   # SOURCE5 5 2.3919
-    angle_coeff @angle:br-ce-cf harmonic 63.865 121.600   # SOURCE5 5 1.8246
-    angle_coeff @angle:cy-c3-f harmonic 87.269 111.480   # SOURCE5 5 0.6981
-    angle_coeff @angle:h5-ce-ne harmonic 62.727 113.650   # SOURCE5 5 0.5892
-    angle_coeff @angle:n3-py-n3 harmonic 78.976 104.560   # SOURCE5 5 0.5659
-    angle_coeff @angle:br-cc-ca harmonic 62.532 126.640   # SOURCE5 5 0.3204
-    angle_coeff @angle:f-c3-na harmonic 113.041 110.410   # SOURCE5 5 0.7067
-    angle_coeff @angle:cc-c3-s4 harmonic 63.350 112.000   # SOURCE5 5 0.1216
-    angle_coeff @angle:ce-cf-sx harmonic 64.738 112.970   # SOURCE5 5 1.7021
-    angle_coeff @angle:cc-cc-i harmonic 59.680 125.790   # SOURCE5 5 1.4784
-    angle_coeff @angle:c-cg-ch harmonic 58.652 176.690   # SOURCE5 5 0.2913
-    angle_coeff @angle:ce-c3-hx harmonic 47.212 110.880   # SOURCE5 5 0.3335
-    angle_coeff @angle:cd-na-cy harmonic 64.047 126.730   # SOURCE5 13 0.8228
-    angle_coeff @angle:br-c3-c2 harmonic 63.737 111.170   # SOURCE5 5 1.2445
-    angle_coeff @angle:ce-ce-cg harmonic 68.210 114.640   # SOURCE5 5 0.4759
-    angle_coeff @angle:cl-cd-nd harmonic 90.599 121.290   # SOURCE5 5 0.8123
-    angle_coeff @angle:n-ca-na harmonic 109.145 117.170   # SOURCE5 5 0.3934
-    angle_coeff @angle:cx-cd-nd harmonic 83.980 121.600   # SOURCE5 5 0.1341
-    angle_coeff @angle:cl-p5-os harmonic 69.550 104.530   # SOURCE5 5 0.1303
-    angle_coeff @angle:cx-ss-cy harmonic 73.867 91.640   # SOURCE5 5 0.0761
-    angle_coeff @angle:cc-cg-ch harmonic 59.342 177.060   # SOURCE5 5 0.7516
-    angle_coeff @angle:cc-sy-oh harmonic 92.772 104.120   # SOURCE5 5 0.3761
-    angle_coeff @angle:cq-ca-os harmonic 87.894 116.910   # SOURCE5 38 1.2997
-    angle_coeff @angle:ca-cd-ca harmonic 65.280 122.940   # SOURCE5 37 2.3284
-    angle_coeff @angle:f-py-nf harmonic 83.682 108.600   # SOURCE5 47 0.7739
-    angle_coeff @angle:ca-nh-cf harmonic 65.017 127.740   # SOURCE5 32 0.9569
-    angle_coeff @angle:cf-cx-cx harmonic 64.347 118.620   # SOURCE5 40 1.7472
-    angle_coeff @angle:py-nf-py harmonic 111.020 121.410   # SOURCE5 34 1.5196
-    angle_coeff @angle:c-cc-ss harmonic 62.961 121.970   # SOURCE5 29 2.1476
-    angle_coeff @angle:cc-na-cx harmonic 66.440 116.390   # SOURCE5 14 0.5535
-    angle_coeff @angle:c2-cf-cx harmonic 66.366 122.740   # SOURCE5 23 1.5745
-    angle_coeff @angle:ce-cd-os harmonic 87.197 123.070   # SOURCE5 15 1.3662
-    angle_coeff @angle:cd-cc-cx harmonic 66.301 124.150   # SOURCE5 10 1.8770
-    angle_coeff @angle:cf-n1-n1 harmonic 77.561 177.620   # SOURCE5 10 0.5740
-    angle_coeff @angle:cf-n-hn harmonic 48.071 113.830   # SOURCE5 11 1.3642
-    angle_coeff @angle:ce-ce-nf harmonic 86.585 120.790   # SOURCE5 9 1.8014
-    angle_coeff @angle:cf-no-o harmonic 86.024 118.220   # SOURCE5 11 0.7792
-    angle_coeff @angle:h4-cf-nh harmonic 62.318 115.580   # SOURCE5 10 0.8050
-    angle_coeff @angle:nf-c-s harmonic 82.148 124.230   # SOURCE5 9 1.7990
-    angle_coeff @angle:na-cd-sh harmonic 79.224 122.950   # SOURCE5 9 1.1542
-    angle_coeff @angle:cc-cy-hc harmonic 48.302 107.200   # SOURCE5 8 0.5300
-    angle_coeff @angle:cf-cc-na harmonic 85.967 124.930   # SOURCE5 9 0.9918
-    angle_coeff @angle:c-cf-h4 harmonic 46.659 118.080   # SOURCE5 8 2.4522
-    angle_coeff @angle:ce-cd-n harmonic 86.203 124.200   # SOURCE5 10 0.8706
-    angle_coeff @angle:cf-c3-h2 harmonic 46.902 112.270   # SOURCE5 9 0.2011
-    angle_coeff @angle:na-cc-na harmonic 115.931 106.600   # SOURCE5 10 1.3968
-    angle_coeff @angle:ch-ca-nb harmonic 87.852 116.870   # SOURCE5 10 0.6088
-    angle_coeff @angle:cf-c2-f harmonic 90.032 122.620   # SOURCE5 11 1.4117
-    angle_coeff @angle:cg-cc-nc harmonic 85.036 123.030   # SOURCE5 7 0.2371
-    angle_coeff @angle:h5-cd-n2 harmonic 63.978 123.280   # SOURCE5 5 1.2554
-    angle_coeff @angle:cd-c3-cf harmonic 66.313 110.890   # SOURCE5 7 2.0183
-    angle_coeff @angle:nf-cc-ss harmonic 79.536 126.000   # SOURCE5 6 1.6775
-    angle_coeff @angle:na-cc-nf harmonic 111.251 122.470   # SOURCE5 7 2.4448
-    angle_coeff @angle:nf-cf-ne harmonic 108.272 127.960   # SOURCE5 10 1.2321
-    angle_coeff @angle:n-cd-os harmonic 110.414 119.020   # SOURCE5 8 1.4066
-    angle_coeff @angle:ce-cf-os harmonic 88.396 120.230   # SOURCE5 8 2.3122
-    angle_coeff @angle:br-cf-c2 harmonic 64.169 120.520   # SOURCE5 8 0.4148
-    angle_coeff @angle:cq-nb-na harmonic 87.511 118.110   # SOURCE5 5 0.5760
-    angle_coeff @angle:cc-ce-nf harmonic 86.147 122.390   # SOURCE5 7 1.4919
-    angle_coeff @angle:cf-s4-ss harmonic 74.492 88.650   # SOURCE5 8 0.4156
-    angle_coeff @angle:br-cd-ss harmonic 65.672 120.060   # SOURCE5 6 0.2609
-    angle_coeff @angle:c-cf-ss harmonic 64.495 113.230   # SOURCE5 6 1.9344
-    angle_coeff @angle:c2-cd-ss harmonic 62.687 127.480   # SOURCE5 6 0.3389
-    angle_coeff @angle:n2-s4-nf harmonic 122.203 104.290   # SOURCE5 8 0.9503
-    angle_coeff @angle:nd-c-s harmonic 82.136 124.470   # SOURCE5 7 1.3793
-    angle_coeff @angle:c2-cf-ss harmonic 62.956 123.860   # SOURCE5 5 1.0553
-    angle_coeff @angle:cd-cd-ne harmonic 87.342 121.680   # SOURCE5 7 1.9093
-    angle_coeff @angle:ca-nc-cc harmonic 73.420 104.240   # SOURCE5 8 0.2625
-    angle_coeff @angle:cd-n2-oh harmonic 89.258 113.250   # SOURCE5 7 1.6484
-    angle_coeff @angle:ca-cf-n harmonic 83.340 118.990   # SOURCE5 8 0.3821
-    angle_coeff @angle:h4-cf-sx harmonic 41.742 115.270   # SOURCE5 5 0.1053
-    angle_coeff @angle:c3-cf-nf harmonic 83.812 116.230   # SOURCE5 5 1.2988
-    angle_coeff @angle:c1-n1-cf harmonic 61.729 176.870   # SOURCE5 7 0.6686
-    angle_coeff @angle:c3-n2-cc harmonic 67.858 117.010   # SOURCE5 6 1.8279
-    angle_coeff @angle:ca-cf-ch harmonic 67.208 116.470   # SOURCE5 5 1.0847
-    angle_coeff @angle:c2-cd-na harmonic 86.738 123.270   # SOURCE5 6 1.9888
-    angle_coeff @angle:n2-ce-ne harmonic 111.801 120.690   # SOURCE5 6 1.4522
-    angle_coeff @angle:nh-cf-nh harmonic 108.620 119.710   # SOURCE5 6 0.4946
-    angle_coeff @angle:cc-c-nf harmonic 87.008 112.220   # SOURCE5 6 0.1806
-    angle_coeff @angle:cf-cx-os harmonic 82.835 117.210   # SOURCE5 6 1.3466
-    angle_coeff @angle:nb-ca-nf harmonic 109.027 121.410   # SOURCE5 6 1.6965
-    angle_coeff @angle:br-ca-cq harmonic 63.564 121.390   # SOURCE5 7 0.3403
-    angle_coeff @angle:cd-cf-cd harmonic 67.224 116.170   # SOURCE5 6 0.4089
-    angle_coeff @angle:cf-ce-sy harmonic 62.892 123.190   # SOURCE5 5 0.3760
-    angle_coeff @angle:cc-cc-no harmonic 82.299 125.950   # SOURCE5 5 2.2787
-    angle_coeff @angle:cf-c3-f harmonic 88.340 110.310   # SOURCE5 6 0.9204
-    angle_coeff @angle:cx-cd-na harmonic 81.840 127.210   # SOURCE5 7 2.0873
-    angle_coeff @angle:c3-ce-cd harmonic 67.111 117.430   # SOURCE5 5 2.0116
-    angle_coeff @angle:cf-cf-s4 harmonic 63.624 119.120   # SOURCE5 6 0.0093
-    angle_coeff @angle:c-c-cf harmonic 64.646 115.440   # SOURCE5 5 1.0373
-    angle_coeff @angle:cf-cy-h1 harmonic 46.242 115.490   # SOURCE5 5 0.2559
-    angle_coeff @angle:ch-cf-ss harmonic 63.731 118.190   # SOURCE5 5 1.0760
-    angle_coeff @angle:cf-cv-ss harmonic 61.912 130.090   # SOURCE5 7 2.1973
-    angle_coeff @angle:c-cx-cf harmonic 64.969 116.840   # SOURCE5 7 1.2393
-    angle_coeff @angle:c3-ss-ce harmonic 71.418 101.280   # SOURCE5 6 2.4411
-    angle_coeff @angle:cf-cy-hc harmonic 46.374 114.840   # SOURCE5 5 0.4991
-    angle_coeff @angle:br-cd-nd harmonic 82.466 116.250   # SOURCE5 5 0.0824
-    angle_coeff @angle:ca-nf-cc harmonic 67.557 123.670   # SOURCE5 5 2.0742
-    angle_coeff @angle:cd-cc-o harmonic 86.659 136.060   # SOURCE5 5 0.5251
-    angle_coeff @angle:cd-na-sy harmonic 61.877 125.170   # SOURCE5 5 1.1548
-    angle_coeff @angle:ca-c-nd harmonic 84.546 117.030   # SOURCE5 5 0.2959
-    angle_coeff @angle:cc-nf-sy harmonic 65.441 120.780   # SOURCE5 5 1.2762
-    angle_coeff @angle:nd-ss-ss harmonic 93.760 97.440   # SOURCE5 6 0.0880
-    angle_coeff @angle:c3-s6-nf harmonic 91.348 108.190   # SOURCE5 5 0.2914
-    angle_coeff @angle:n-nd-nc harmonic 109.773 119.880   # SOURCE5 5 0.1982
-    angle_coeff @angle:nf-c-os harmonic 113.522 112.010   # SOURCE5 5 1.9012
-    angle_coeff @angle:br-cf-cf harmonic 64.975 115.220   # SOURCE5 6 0.2328
-    angle_coeff @angle:cd-c2-oh harmonic 91.119 115.180   # SOURCE5 6 0.1517
-    angle_coeff @angle:nd-cd-os harmonic 109.642 121.720   # SOURCE5 5 2.3919
-    angle_coeff @angle:br-cf-ce harmonic 63.865 121.600   # SOURCE5 5 1.8246
-    angle_coeff @angle:h5-cf-nf harmonic 62.727 113.650   # SOURCE5 5 0.5892
-    angle_coeff @angle:br-cd-ca harmonic 62.532 126.640   # SOURCE5 5 0.3204
-    angle_coeff @angle:cd-c3-s4 harmonic 63.350 112.000   # SOURCE5 5 0.1216
-    angle_coeff @angle:cf-ce-sx harmonic 64.738 112.970   # SOURCE5 5 1.7021
-    angle_coeff @angle:cd-cd-i harmonic 59.818 125.790   # SOURCE5 5 1.4784
-    angle_coeff @angle:c-ch-cg harmonic 58.652 176.690   # SOURCE5 5 0.2913
-    angle_coeff @angle:cf-c3-hx harmonic 47.217 110.880   # SOURCE5 5 0.3335
-    angle_coeff @angle:cf-cf-ch harmonic 68.210 114.640   # SOURCE5 5 0.4759
-    angle_coeff @angle:cl-cc-nc harmonic 90.599 121.290   # SOURCE5 5 0.8123
-    angle_coeff @angle:cx-cc-nc harmonic 83.980 121.600   # SOURCE5 5 0.1341
-    angle_coeff @angle:cd-ch-cg harmonic 59.342 177.060   # SOURCE5 5 0.7516
-    angle_coeff @angle:cd-sy-oh harmonic 92.772 104.120   # SOURCE5 5 0.3761
-  } # (end of angle_coeffs)
-
-  write_once("Data Angles By Type") {
-    @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw
-    @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow
-    @angle:br-c1-br @atom:br @atom:c1 @atom:br
-    @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1
-    @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1
-    @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2
-    @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3
-    @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca
-    @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl
-    @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f
-    @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha
-    @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc
-    @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i
-    @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1
-    @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2
-    @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3
-    @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4
-    @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n
-    @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na
-    @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh
-    @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no
-    @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o
-    @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh
-    @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os
-    @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2
-    @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3
-    @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4
-    @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5
-    @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4
-    @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6
-    @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s
-    @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh
-    @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss
-    @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2
-    @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce
-    @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1
-    @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o
-    @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2
-    @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3
-    @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg
-    @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1
-    @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca
-    @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1
-    @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha
-    @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha
-    @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl
-    @angle:f-c1-f @atom:f @atom:c1 @atom:f
-    @angle:i-c1-i @atom:i @atom:c1 @atom:i
-    @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1
-    @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3
-    @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh
-    @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os
-    @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3
-    @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss
-    @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2
-    @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o
-    @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s
-    @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3
-    @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4
-    @angle:na-c1-na @atom:na @atom:c1 @atom:na
-    @angle:ne-c1-o @atom:ne @atom:c1 @atom:o
-    @angle:ne-c1-s @atom:ne @atom:c1 @atom:s
-    @angle:nf-c1-o @atom:nf @atom:c1 @atom:o
-    @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh
-    @angle:n-c1-n @atom:n @atom:c1 @atom:n
-    @angle:no-c1-no @atom:no @atom:c1 @atom:no
-    @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh
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-    @angle:n-n2-na @atom:n @atom:n2 @atom:na
-    @angle:c3-cf-cc @atom:c3 @atom:cf @atom:cc
-    @angle:ca-na-cy @atom:ca @atom:na @atom:cy
-    @angle:h1-c3-py @atom:h1 @atom:c3 @atom:py
-    @angle:cy-s6-cy @atom:cy @atom:s6 @atom:cy
-    @angle:ce-ce-s4 @atom:ce @atom:ce @atom:s4
-    @angle:c3-p3-cy @atom:c3 @atom:p3 @atom:cy
-    @angle:h2-cx-os @atom:h2 @atom:cx @atom:os
-    @angle:c-c-ce @atom:c @atom:c @atom:ce
-    @angle:ce-cy-h1 @atom:ce @atom:cy @atom:h1
-    @angle:cx-c3-ss @atom:cx @atom:c3 @atom:ss
-    @angle:cg-ce-ss @atom:cg @atom:ce @atom:ss
-    @angle:br-cy-cy @atom:br @atom:cy @atom:cy
-    @angle:c-cy-cl @atom:c @atom:cy @atom:cl
-    @angle:c-cx-n @atom:c @atom:cx @atom:n
-    @angle:br-c3-f @atom:br @atom:c3 @atom:f
-    @angle:c3-n4-cy @atom:c3 @atom:n4 @atom:cy
-    @angle:ce-cv-ss @atom:ce @atom:cv @atom:ss
-    @angle:cc-cd-i @atom:cc @atom:cd @atom:i
-    @angle:c2-ss-ca @atom:c2 @atom:ss @atom:ca
-    @angle:c-cx-ce @atom:c @atom:cx @atom:ce
-    @angle:cy-nh-cy @atom:cy @atom:nh @atom:cy
-    @angle:cx-c-h4 @atom:cx @atom:c @atom:h4
-    @angle:c-n4-c3 @atom:c @atom:n4 @atom:c3
-    @angle:f-cy-py @atom:f @atom:cy @atom:py
-    @angle:n2-c3-ss @atom:n2 @atom:c3 @atom:ss
-    @angle:c3-ss-cf @atom:c3 @atom:ss @atom:cf
-    @angle:ce-cy-hc @atom:ce @atom:cy @atom:hc
-    @angle:br-cc-nc @atom:br @atom:cc @atom:nc
-    @angle:h3-c3-n @atom:h3 @atom:c3 @atom:n
-    @angle:ca-ne-cd @atom:ca @atom:ne @atom:cd
-    @angle:cx-n-cy @atom:cx @atom:n @atom:cy
-    @angle:cl-c3-s4 @atom:cl @atom:c3 @atom:s4
-    @angle:cp-cq-nb @atom:cp @atom:cq @atom:nb
-    @angle:cc-cd-o @atom:cc @atom:cd @atom:o
-    @angle:hx-cy-hx @atom:hx @atom:cy @atom:hx
-    @angle:cc-na-sy @atom:cc @atom:na @atom:sy
-    @angle:h1-cy-na @atom:h1 @atom:cy @atom:na
-    @angle:h4-cf-sy @atom:h4 @atom:cf @atom:sy
-    @angle:c-p5-c3 @atom:c @atom:p5 @atom:c3
-    @angle:ca-c-nc @atom:ca @atom:c @atom:nc
-    @angle:c3-os-sy @atom:c3 @atom:os @atom:sy
-    @angle:cd-ne-sy @atom:cd @atom:ne @atom:sy
-    @angle:cx-ca-nb @atom:cx @atom:ca @atom:nb
-    @angle:nc-ss-ss @atom:nc @atom:ss @atom:ss
-    @angle:hp-p5-os @atom:hp @atom:p5 @atom:os
-    @angle:ca-n-oh @atom:ca @atom:n @atom:oh
-    @angle:c3-s6-ne @atom:c3 @atom:s6 @atom:ne
-    @angle:c1-cx-h1 @atom:c1 @atom:cx @atom:h1
-    @angle:na-c3-oh @atom:na @atom:c3 @atom:oh
-    @angle:n-nc-nd @atom:n @atom:nc @atom:nd
-    @angle:c3-na-nb @atom:c3 @atom:na @atom:nb
-    @angle:ne-c-os @atom:ne @atom:c @atom:os
-    @angle:br-ce-ce @atom:br @atom:ce @atom:ce
-    @angle:cc-c2-oh @atom:cc @atom:c2 @atom:oh
-    @angle:c1-cx-os @atom:c1 @atom:cx @atom:os
-    @angle:nc-cc-os @atom:nc @atom:cc @atom:os
-    @angle:br-ce-cf @atom:br @atom:ce @atom:cf
-    @angle:cy-c3-f @atom:cy @atom:c3 @atom:f
-    @angle:h5-ce-ne @atom:h5 @atom:ce @atom:ne
-    @angle:n3-py-n3 @atom:n3 @atom:py @atom:n3
-    @angle:br-cc-ca @atom:br @atom:cc @atom:ca
-    @angle:f-c3-na @atom:f @atom:c3 @atom:na
-    @angle:cc-c3-s4 @atom:cc @atom:c3 @atom:s4
-    @angle:ce-cf-sx @atom:ce @atom:cf @atom:sx
-    @angle:cc-cc-i @atom:cc @atom:cc @atom:i
-    @angle:c-cg-ch @atom:c @atom:cg @atom:ch
-    @angle:ce-c3-hx @atom:ce @atom:c3 @atom:hx
-    @angle:cd-na-cy @atom:cd @atom:na @atom:cy
-    @angle:br-c3-c2 @atom:br @atom:c3 @atom:c2
-    @angle:ce-ce-cg @atom:ce @atom:ce @atom:cg
-    @angle:cl-cd-nd @atom:cl @atom:cd @atom:nd
-    @angle:n-ca-na @atom:n @atom:ca @atom:na
-    @angle:cx-cd-nd @atom:cx @atom:cd @atom:nd
-    @angle:cl-p5-os @atom:cl @atom:p5 @atom:os
-    @angle:cx-ss-cy @atom:cx @atom:ss @atom:cy
-    @angle:cc-cg-ch @atom:cc @atom:cg @atom:ch
-    @angle:cc-sy-oh @atom:cc @atom:sy @atom:oh
-    @angle:cq-ca-os @atom:cq @atom:ca @atom:os
-    @angle:ca-cd-ca @atom:ca @atom:cd @atom:ca
-    @angle:f-py-nf @atom:f @atom:py @atom:nf
-    @angle:ca-nh-cf @atom:ca @atom:nh @atom:cf
-    @angle:cf-cx-cx @atom:cf @atom:cx @atom:cx
-    @angle:py-nf-py @atom:py @atom:nf @atom:py
-    @angle:c-cc-ss @atom:c @atom:cc @atom:ss
-    @angle:cc-na-cx @atom:cc @atom:na @atom:cx
-    @angle:c2-cf-cx @atom:c2 @atom:cf @atom:cx
-    @angle:ce-cd-os @atom:ce @atom:cd @atom:os
-    @angle:cd-cc-cx @atom:cd @atom:cc @atom:cx
-    @angle:cf-n1-n1 @atom:cf @atom:n1 @atom:n1
-    @angle:cf-n-hn @atom:cf @atom:n @atom:hn
-    @angle:ce-ce-nf @atom:ce @atom:ce @atom:nf
-    @angle:cf-no-o @atom:cf @atom:no @atom:o
-    @angle:h4-cf-nh @atom:h4 @atom:cf @atom:nh
-    @angle:nf-c-s @atom:nf @atom:c @atom:s
-    @angle:na-cd-sh @atom:na @atom:cd @atom:sh
-    @angle:cc-cy-hc @atom:cc @atom:cy @atom:hc
-    @angle:cf-cc-na @atom:cf @atom:cc @atom:na
-    @angle:c-cf-h4 @atom:c @atom:cf @atom:h4
-    @angle:ce-cd-n @atom:ce @atom:cd @atom:n
-    @angle:cf-c3-h2 @atom:cf @atom:c3 @atom:h2
-    @angle:na-cc-na @atom:na @atom:cc @atom:na
-    @angle:ch-ca-nb @atom:ch @atom:ca @atom:nb
-    @angle:cf-c2-f @atom:cf @atom:c2 @atom:f
-    @angle:cg-cc-nc @atom:cg @atom:cc @atom:nc
-    @angle:h5-cd-n2 @atom:h5 @atom:cd @atom:n2
-    @angle:cd-c3-cf @atom:cd @atom:c3 @atom:cf
-    @angle:nf-cc-ss @atom:nf @atom:cc @atom:ss
-    @angle:na-cc-nf @atom:na @atom:cc @atom:nf
-    @angle:nf-cf-ne @atom:nf @atom:cf @atom:ne
-    @angle:n-cd-os @atom:n @atom:cd @atom:os
-    @angle:ce-cf-os @atom:ce @atom:cf @atom:os
-    @angle:br-cf-c2 @atom:br @atom:cf @atom:c2
-    @angle:cq-nb-na @atom:cq @atom:nb @atom:na
-    @angle:cc-ce-nf @atom:cc @atom:ce @atom:nf
-    @angle:cf-s4-ss @atom:cf @atom:s4 @atom:ss
-    @angle:br-cd-ss @atom:br @atom:cd @atom:ss
-    @angle:c-cf-ss @atom:c @atom:cf @atom:ss
-    @angle:c2-cd-ss @atom:c2 @atom:cd @atom:ss
-    @angle:n2-s4-nf @atom:n2 @atom:s4 @atom:nf
-    @angle:nd-c-s @atom:nd @atom:c @atom:s
-    @angle:c2-cf-ss @atom:c2 @atom:cf @atom:ss
-    @angle:cd-cd-ne @atom:cd @atom:cd @atom:ne
-    @angle:ca-nc-cc @atom:ca @atom:nc @atom:cc
-    @angle:cd-n2-oh @atom:cd @atom:n2 @atom:oh
-    @angle:ca-cf-n @atom:ca @atom:cf @atom:n
-    @angle:h4-cf-sx @atom:h4 @atom:cf @atom:sx
-    @angle:c3-cf-nf @atom:c3 @atom:cf @atom:nf
-    @angle:c1-n1-cf @atom:c1 @atom:n1 @atom:cf
-    @angle:c3-n2-cc @atom:c3 @atom:n2 @atom:cc
-    @angle:ca-cf-ch @atom:ca @atom:cf @atom:ch
-    @angle:c2-cd-na @atom:c2 @atom:cd @atom:na
-    @angle:n2-ce-ne @atom:n2 @atom:ce @atom:ne
-    @angle:nh-cf-nh @atom:nh @atom:cf @atom:nh
-    @angle:cc-c-nf @atom:cc @atom:c @atom:nf
-    @angle:cf-cx-os @atom:cf @atom:cx @atom:os
-    @angle:nb-ca-nf @atom:nb @atom:ca @atom:nf
-    @angle:br-ca-cq @atom:br @atom:ca @atom:cq
-    @angle:cd-cf-cd @atom:cd @atom:cf @atom:cd
-    @angle:cf-ce-sy @atom:cf @atom:ce @atom:sy
-    @angle:cc-cc-no @atom:cc @atom:cc @atom:no
-    @angle:cf-c3-f @atom:cf @atom:c3 @atom:f
-    @angle:cx-cd-na @atom:cx @atom:cd @atom:na
-    @angle:c3-ce-cd @atom:c3 @atom:ce @atom:cd
-    @angle:cf-cf-s4 @atom:cf @atom:cf @atom:s4
-    @angle:c-c-cf @atom:c @atom:c @atom:cf
-    @angle:cf-cy-h1 @atom:cf @atom:cy @atom:h1
-    @angle:ch-cf-ss @atom:ch @atom:cf @atom:ss
-    @angle:cf-cv-ss @atom:cf @atom:cv @atom:ss
-    @angle:c-cx-cf @atom:c @atom:cx @atom:cf
-    @angle:c3-ss-ce @atom:c3 @atom:ss @atom:ce
-    @angle:cf-cy-hc @atom:cf @atom:cy @atom:hc
-    @angle:br-cd-nd @atom:br @atom:cd @atom:nd
-    @angle:ca-nf-cc @atom:ca @atom:nf @atom:cc
-    @angle:cd-cc-o @atom:cd @atom:cc @atom:o
-    @angle:cd-na-sy @atom:cd @atom:na @atom:sy
-    @angle:ca-c-nd @atom:ca @atom:c @atom:nd
-    @angle:cc-nf-sy @atom:cc @atom:nf @atom:sy
-    @angle:nd-ss-ss @atom:nd @atom:ss @atom:ss
-    @angle:c3-s6-nf @atom:c3 @atom:s6 @atom:nf
-    @angle:n-nd-nc @atom:n @atom:nd @atom:nc
-    @angle:nf-c-os @atom:nf @atom:c @atom:os
-    @angle:br-cf-cf @atom:br @atom:cf @atom:cf
-    @angle:cd-c2-oh @atom:cd @atom:c2 @atom:oh
-    @angle:nd-cd-os @atom:nd @atom:cd @atom:os
-    @angle:br-cf-ce @atom:br @atom:cf @atom:ce
-    @angle:h5-cf-nf @atom:h5 @atom:cf @atom:nf
-    @angle:br-cd-ca @atom:br @atom:cd @atom:ca
-    @angle:cd-c3-s4 @atom:cd @atom:c3 @atom:s4
-    @angle:cf-ce-sx @atom:cf @atom:ce @atom:sx
-    @angle:cd-cd-i @atom:cd @atom:cd @atom:i
-    @angle:c-ch-cg @atom:c @atom:ch @atom:cg
-    @angle:cf-c3-hx @atom:cf @atom:c3 @atom:hx
-    @angle:cf-cf-ch @atom:cf @atom:cf @atom:ch
-    @angle:cl-cc-nc @atom:cl @atom:cc @atom:nc
-    @angle:cx-cc-nc @atom:cx @atom:cc @atom:nc
-    @angle:cd-ch-cg @atom:cd @atom:ch @atom:cg
-    @angle:cd-sy-oh @atom:cd @atom:sy @atom:oh
-  } # (end of Angles By Type)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 
-    dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0     # same as X-c-c1-X
-    dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0     # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0     # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0     # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0     # optimized by Junmei Wang, Jan-2013
-    dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0     # statistic value
-    dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0     # statistic value
-    dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0     # AA,NMA (no c-n3, c-n4, c-nh)
-    dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0     # double bond, same as X-c2-n2-X
-    dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0     # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0     # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 
-    dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 
-    dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0     # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0     # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0     # double bond, same as X-c2-p2-X
-    dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 
-    dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 
-    dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 
-    dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 
-    dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 
-    dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 
-    dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 
-    dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 
-    dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 
-    dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 
-    dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 
-    dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0     # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0     # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0     # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0     # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0     # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0     # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0     # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0     # statistic value of parm94
-    dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0     # statistic value of parm94
-    dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0     # statistic value of parm94
-    dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0     # optimized by Junmei Wang, March 2013
-    dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 
-    dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0     # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0     # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0     # double bond, parm99
-    dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0     # statistiv value from parm94
-    dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0     # statistiv value from parm94
-    dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0     # intrpol.
-    dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0     # intrpol.
-    dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 
-    dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 
-    dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 
-    dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0     # parm99
-    dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0     # parm99
-    dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0     # double bond
-    dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0     # double bond
-    dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0     # double bond
-    dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0     # double bond
-    dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0     # estimated
-    dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 
-    dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0     # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0     # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0     # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 
-    dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 
-    dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 
-    dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0     # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0     # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0     # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 
-    dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 
-    dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 
-    dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 
-    dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 
-    dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0     # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0     # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0     # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 
-    dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 
-    dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 
-    dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0     # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0     # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0     # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 
-    dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 
-    dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 
-    dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0     # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0     # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0     # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0     # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0     # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 
-    dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 
-    dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 
-    dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 
-    dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 
-    dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 
-    dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 
-    dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 
-    dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0     # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 
-    dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 
-    dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 
-    dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 
-    dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0     # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0     # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0     # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 
-    dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 
-    dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 
-    dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 
-    dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 
-    dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 
-    dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0     # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0     # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0     # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 
-    dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0     # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0     # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 
-    dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0     # Junmei et al, 99
-    dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0     # same as X-ca-oh-X
-    dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 
-    dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0     # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0     # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0     # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0     # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 
-    dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0     # estimated, same as X-ca-p4-X
-    dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 
-    dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0     # estimated, same as X-ca-p5-X
-    dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 
-    dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 
-    dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0     # estimated, same as X-ca-s4-X
-    dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 
-    dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0     # estimated, same as X-ca-s6-X
-    dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0     # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 
-    dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 
-    dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 
-    dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 
-    dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 
-    dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 
-    dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 
-    dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 
-    dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 
-    dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 
-    dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 
-    dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 
-    dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 
-    dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 
-    dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 
-    dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 
-    dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 
-    dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 
-    dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 
-    dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 
-    dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 
-    dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 
-    dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 
-    dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 
-    dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 
-    dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 
-    dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0     # double bond
-    dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0     # double bond
-    dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0     # double bond
-    dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0     # double bond
-    dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0     # single bond, intrpol
-    dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0     # single bond, intrpol
-    dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0     # estimated, intrpol
-    dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0     # estimated, intrpol
-    dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0     # estimated, intrpol
-    dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0     # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0     # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 
-    dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 
-    dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 
-    dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 
-    dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 
-    dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 
-    dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 
-    dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 
-    dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 
-    dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 
-    dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 
-    dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 
-    dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 
-    dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 
-    dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 
-    dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0     # single bond
-    dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0     # single bond
-    dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 
-    dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 
-    dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 
-    dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 
-    dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 
-    dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 
-    dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 
-    dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 
-    dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 
-    dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 
-    dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 
-    dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 
-    dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 
-    dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 
-    dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 
-    dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 
-    dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 
-    dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 
-    dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 
-    dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 
-    dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 
-    dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 
-    dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 
-    dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 
-    dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 
-    dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 
-    dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 
-    dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 
-    dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 
-    dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 
-    dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 
-    dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 
-    dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 
-    dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 
-    dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 
-    dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 
-    dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 
-    dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 
-    dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 
-    dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 
-    dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 
-    dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 
-    dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 
-    dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 
-    dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 
-    dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 
-    dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 
-    dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 
-    dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 
-    dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 
-    dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 
-    dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 
-    dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 
-    dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 
-    dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 
-    dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 
-    dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 
-    dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 
-    dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 
-    dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 
-    dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 
-    dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 
-    dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 
-    dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 
-    dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 
-    dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 
-    dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 
-    dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 
-    dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 
-    dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 
-    dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 
-    dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 
-    dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 
-    dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 
-    dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 
-    dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 
-    dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 
-    dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 
-    dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 
-    dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 
-    dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 
-    dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 
-    dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 
-    dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 
-    dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 
-    dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 
-    dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 
-    dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 
-    dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 
-    dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 
-    dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 
-    dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 
-    dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 
-    dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 
-    dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 
-    dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 
-    dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 
-    dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 
-    dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 
-    dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 
-    dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 
-    dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 
-    dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 
-    dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 
-    dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 
-    dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 
-    dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 
-    dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 
-    dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 
-    dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 
-    dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 
-    dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 
-    dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 
-    dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 
-    dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 
-    dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 
-    dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 
-    dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 
-    dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 
-    dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 
-    dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 
-    dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 
-    dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 
-    dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0     # single bond
-    dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0     # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 
-    dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 
-    dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 
-    dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 
-    dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 
-    dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 
-    dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 
-    dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 
-    dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 
-    dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 
-    dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 
-    dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 
-    dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 
-    dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 
-    dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 
-    dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 
-    dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 
-    dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 
-    dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 
-    dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 
-    dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 
-    dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 
-    dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 
-    dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 
-    dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 
-    dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 
-    dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 
-    dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 
-    dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 
-    dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 
-    dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 
-    dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 
-    dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 
-    dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 
-    dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 
-    dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 
-    dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 
-    dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 
-    dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 
-    dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 
-    dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 
-    dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 
-    dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 
-    dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 
-    dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 
-    dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 
-    dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 
-    dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 
-    dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 
-    dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 
-    dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 
-    dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0     # estimated !!!
-    dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 
-    dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0     # NEW
-    dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0     # NEW
-    dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0     # NEW
-    dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0     # NEW
-    dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0     # TorType=1
-    dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0     # JCC,7,(1986),230 TorType=1
-    dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0     # TorType=1
-    dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0     # JCC,7,(1986),230 TorType=1
-    dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0     # parm98.dat, TC,PC,PAK TorType=1
-    dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0     # parm98, TC,PC,PAK TorType=1
-    dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0     # Junmei et al, 1999 TorType=1
-    dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0     # Junmei, 2015 TorType=1
-    dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0     # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2
-    dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0     # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2
-    dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0     # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2
-    dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0     # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2
-    dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0     # c42 GA AUE=0.2975 RMSE=0.3306 TorType=2
-    dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0     # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2
-    dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0     # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2
-    dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0     # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2
-    dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0     # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2
-    dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0     # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2
-    dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0     # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2
-    dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0     # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2
-    dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0     # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2
-    dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0     # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0     # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0     # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0     # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0     # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0     # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0     # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2
-    dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0     # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2
-    dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0     # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2
-    dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0     # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2
-    dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0     # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2
-    dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0     # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2
-    dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0     # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2
-    dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0     # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2
-    dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0     # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2
-    dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0     # c226,p2 GA AUE=0.4785 RMSE=0.5249 TorType=2
-    dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0     # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2
-    dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0     # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2
-    dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0     # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2
-    dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0     # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2
-    dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0     # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3
-    dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0     # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3
-    dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0     # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3
-    dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0     # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3
-    dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0     # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3
-    dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0     # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3
-    dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0     # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3
-    dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0     # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3
-    dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0     # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3
-    dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0     # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3
-    dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0     # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3
-    dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0     # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3
-    dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0     # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3
-    dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0     # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3
-    dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0     # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3
-    dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0     # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3
-    dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0     # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3
-    dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0     # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3
-    dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0     # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3
-    dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0     # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3
-    dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0     # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3
-    dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0     # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3
-    dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0     # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3
-    dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0     # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3
-    dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0     # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3
-    dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0     # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3
-    dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0     # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3
-    dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0     # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3
-    dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0     # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3
-    dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0     # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3
-    dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0     # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3
-    dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0     # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3
-    dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0     # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3
-    dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0     # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3
-    dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0     # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3
-    dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0     # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3
-    dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0     # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3
-    dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0     # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3
-    dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0     # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3
-    dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0     # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3
-    dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0     # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3
-    dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0     # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3
-    dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0     # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3
-    dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0     # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3
-    dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0     # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3
-    dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0     # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3
-    dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0     # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3
-    dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0     # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3
-    dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0     # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3
-    dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0     # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3
-    dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0     # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3
-    dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0     # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3
-    dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0     # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3
-    dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0     # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3
-    dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0     # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3
-    dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0     # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3
-    dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0     # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3
-    dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0     # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3
-    dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0     # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3
-    dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0     # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3
-    dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0     # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3
-    dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0     # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3
-    dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0     # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3
-    dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0     # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3
-    dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0     # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3
-    dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0     # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3
-    dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0     # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3
-    dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0     # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3
-    dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0     # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3
-    dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0     # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3
-    dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0     # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3
-    dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0     # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3
-    dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0     # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3
-    dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0     # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3
-    dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0     # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3
-    dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0     # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3
-    dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0     # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3
-    dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0     # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3
-    dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0     # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3
-    dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0     # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3
-    dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0     # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3
-    dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0     # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3
-    dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0     # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3
-    dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0     # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3
-    dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0     # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3
-    dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0     # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3
-    dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0     # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3
-    dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0     # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3
-    dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0     # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3
-    dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0     # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3
-    dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0     # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3
-    dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0     # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3
-    dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0     # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3
-    dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0     # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3
-    dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0     # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3
-    dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0     # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3
-    dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0     # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3
-    dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0     # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3
-    dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0     # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3
-    dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0     # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3
-    dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0     # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3
-    dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0     # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3
-    dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0     # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3
-    dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0     # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3
-    dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0     # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3
-    dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0     # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3
-    dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0     # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3
-    dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0     # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3
-    dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0     # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3
-    dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0     # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3
-    dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0     # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3
-    dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0     # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3
-    dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0     # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3
-    dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0     # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3
-    dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0     # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3
-    dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0     # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3
-    dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0     # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3
-    dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0     # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3
-    dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0     # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3
-    dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0     # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3
-    dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0     # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3
-    dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0     # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3
-    dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0     # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3
-    dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0     # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3
-    dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0     # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3
-    dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0     # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3
-    dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0     # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3
-    dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0     # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3
-    dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0     # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3
-    dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0     # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3
-    dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0     # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3
-    dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0     # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3
-    dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0     # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3
-    dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0     # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3
-    dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0     # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3
-    dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0     # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3
-    dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0     # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3
-    dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0     # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3
-    dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0     # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3
-    dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0     # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3
-    dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0     # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3
-    dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0     # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3
-    dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0     # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3
-    dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0     # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3
-    dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0     # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3
-    dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0     # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3
-    dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0     # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3
-    dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0     # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3
-    dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0     # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3
-    dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0     # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3
-    dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0     # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3
-    dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0     # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3
-    dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0     # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3
-    dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0     # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3
-    dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0     # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3
-    dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0     # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3
-    dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0     # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3
-    dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0     # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3
-    dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0     # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3
-    dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0     # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3
-    dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0     # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3
-    dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0     # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3
-    dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0     # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3
-    dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0     # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3
-    dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0     # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3
-    dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0     # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3
-    dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0     # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3
-    dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0     # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3
-    dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0     # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3
-    dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0     # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3
-    dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0     # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3
-    dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0     # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3
-    dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0     # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3
-    dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0     # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3
-    dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0     # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3
-    dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0     # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3
-    dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0     # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3
-    dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0     # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3
-    dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0     # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3
-    dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0     # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3
-    dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0     # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3
-    dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0     # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3
-    dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0     # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3
-    dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0     # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3
-    dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0     # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3
-    dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0     # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3
-    dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0     # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3
-    dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0     # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3
-    dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0     # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3
-    dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0     # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3
-    dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0     # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3
-    dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0     # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3
-    dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0     # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3
-    dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0     # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3
-    dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0     # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3
-    dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0     # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3
-    dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0     # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3
-    dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0     # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3
-    dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0     # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3
-    dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0     # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3
-    dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0     # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3
-    dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0     # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3
-    dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0     # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3
-    dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0     # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3
-    dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0     # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3
-    dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0     # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3
-    dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0     # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3
-    dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0     # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3
-    dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0     # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3
-    dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0     # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3
-    dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0     # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3
-    dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0     # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3
-    dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0     # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3
-    dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0     # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3
-    dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0     # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3
-    dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0     # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3
-    dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0     # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3
-    dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0     # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3
-    dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0     # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3
-    dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0     # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3
-    dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0     # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3
-    dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0     # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3
-    dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0     # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3
-    dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0     # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3
-    dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0     # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3
-    dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0     # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3
-    dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0     # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3
-    dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0     # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3
-    dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0     # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3
-    dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0     # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3
-    dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0     # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3
-    dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0     # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3
-    dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0     # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3
-    dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0     # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3
-    dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0     # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3
-    dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0     # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3
-    dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0     # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3
-    dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0     # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3
-    dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0     # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3
-    dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0     # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3
-    dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0     # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3
-    dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0     # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3
-    dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0     # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3
-    dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0     # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3
-    dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0     # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3
-    dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0     # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3
-    dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0     # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3
-    dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0     # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3
-    dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0     # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3
-    dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0     # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3
-    dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0     # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3
-    dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0     # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3
-    dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0     # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3
-    dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0     # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3
-    dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0     # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3
-    dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0     # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3
-    dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0     # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3
-    dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0     # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3
-    dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0     # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3
-    dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0     # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3
-    dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0     # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3
-    dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0     # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3
-    dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0     # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3
-    dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0     # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3
-    dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0     # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3
-    dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0     # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3
-    dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0     # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3
-    dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0     # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3
-    dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0     # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3
-    dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0     # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3
-    dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0     # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3
-    dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0     # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3
-    dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0     # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3
-    dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0     # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3
-    dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0     # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3
-    dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0     # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3
-    dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0     # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3
-    dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0     # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3
-    dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0     # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3
-    dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0     # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3
-    dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0     # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3
-    dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0     # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3
-    dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0     # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3
-    dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0     # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3
-    dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0     # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3
-    dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0     # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3
-    dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0     # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3
-    dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0     # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3
-    dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0     # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3
-    dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0     # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3
-    dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0     # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3
-    dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0     # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3
-    dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0     # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3
-    dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0     # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3
-    dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0     # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3
-    dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0     # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3
-    dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0     # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3
-    dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0     # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3
-    dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0     # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3
-    dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0     # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3
-    dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0     # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3
-    dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0     # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3
-    dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0     # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3
-    dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0     # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3
-    dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0     # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3
-    dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0     # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3
-    dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0     # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3
-    dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0     # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3
-    dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0     # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3
-    dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0     # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3
-    dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0     # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3
-    dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0     # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3
-    dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0     # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3
-    dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0     # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3
-    dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0     # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3
-    dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0     # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3
-    dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0     # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3
-    dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0     # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3
-    dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0     # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3
-    dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0     # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3
-    dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0     # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3
-    dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0     # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3
-    dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0     # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3
-    dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0     # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3
-    dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0     # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3
-    dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0     # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3
-    dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0     # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3
-    dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0     # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3
-    dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0     # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3
-    dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0     # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3
-    dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0     # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3
-    dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0     # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3
-    dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0     # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3
-    dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0     # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3
-  } # (end of dihedral_coeffs)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:*
-    @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:*
-    @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:*
-    @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:*
-    @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:*
-    @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:*
-    @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:*
-    @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:*
-    @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:*
-    @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:*
-    @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:*
-    @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:*
-    @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:*
-    @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:*
-    @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:*
-    @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:*
-    @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:*
-    @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:*
-    @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:*
-    @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:*
-    @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:*
-    @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:*
-    @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:*
-    @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:*
-    @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:*
-    @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:*
-    @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:*
-    @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:*
-    @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:*
-    @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:*
-    @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:*
-    @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:*
-    @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:*
-    @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:*
-    @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:*
-    @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:*
-    @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:*
-    @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:*
-    @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:*
-    @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:*
-    @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:*
-    @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:*
-    @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:*
-    @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:*
-    @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:*
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-    @dihedral:c3-ss-c3-c3 @atom:c3 @atom:ss @atom:c3 @atom:c3
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-    @dihedral:c3-ss-n2-c2 @atom:c3 @atom:ss @atom:n2 @atom:c2
-    @dihedral:c3-ss-n3-c3 @atom:c3 @atom:ss @atom:n3 @atom:c3
-    @dihedral:c3-ss-n4-c3 @atom:c3 @atom:ss @atom:n4 @atom:c3
-    @dihedral:c3-ss-n-c @atom:c3 @atom:ss @atom:n @atom:c
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-    @dihedral:c3-ss-os-c3 @atom:c3 @atom:ss @atom:os @atom:c3
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-    @dihedral:c3-ss-p3-c3 @atom:c3 @atom:ss @atom:p3 @atom:c3
-    @dihedral:c3-ss-p4-c3 @atom:c3 @atom:ss @atom:p4 @atom:c3
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-    @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3
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-    @dihedral:c3-sx-sx-c3 @atom:c3 @atom:sx @atom:sx @atom:c3
-    @dihedral:c3-sx-sy-c3 @atom:c3 @atom:sx @atom:sy @atom:c3
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-    @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3
-    @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3
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-    @dihedral:c3-sy-ne-c2 @atom:c3 @atom:sy @atom:ne @atom:c2
-    @dihedral:c3-sy-pe-c2 @atom:c3 @atom:sy @atom:pe @atom:c2
-    @dihedral:c3-sy-px-c3 @atom:c3 @atom:sy @atom:px @atom:c3
-    @dihedral:c3-sy-sy-c3 @atom:c3 @atom:sy @atom:sy @atom:c3
-    @dihedral:ca-c3-c3-c @atom:ca @atom:c3 @atom:c3 @atom:c
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-    @dihedral:ca-ca-ce-c3 @atom:ca @atom:ca @atom:ce @atom:c3
-    @dihedral:ca-ca-os-c @atom:ca @atom:ca @atom:os @atom:c
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-    @dihedral:ca-c-os-c3 @atom:ca @atom:c @atom:os @atom:c3
-    @dihedral:ca-cp-cp-ca @atom:ca @atom:cp @atom:cp @atom:ca
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-    @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2
-    @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2
-    @dihedral:ca-nh-n4-c3 @atom:ca @atom:nh @atom:n4 @atom:c3
-    @dihedral:ca-nh-na-cd @atom:ca @atom:nh @atom:na @atom:cd
-    @dihedral:ca-nh-n-c @atom:ca @atom:nh @atom:n @atom:c
-    @dihedral:ca-nh-nh-c2 @atom:ca @atom:nh @atom:nh @atom:c2
-    @dihedral:ca-nh-nh-ca @atom:ca @atom:nh @atom:nh @atom:ca
-    @dihedral:ca-nh-no-o @atom:ca @atom:nh @atom:no @atom:o
-    @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3
-    @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3
-    @dihedral:ca-nh-p5-os @atom:ca @atom:nh @atom:p5 @atom:os
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-    @dihedral:ca-nh-s4-c3 @atom:ca @atom:nh @atom:s4 @atom:c3
-    @dihedral:ca-nh-s6-c3 @atom:ca @atom:nh @atom:s6 @atom:c3
-    @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3
-    @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3
-    @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca
-    @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca
-    @dihedral:ca-os-c-o @atom:ca @atom:os @atom:c @atom:o
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-    @dihedral:cc-na-c2-c3 @atom:cc @atom:na @atom:c2 @atom:c3
-    @dihedral:cc-na-ca-ca @atom:cc @atom:na @atom:ca @atom:ca
-    @dihedral:cc-na-na-cd @atom:cc @atom:na @atom:na @atom:cd
-    @dihedral:cc-na-nh-c2 @atom:cc @atom:na @atom:nh @atom:c2
-    @dihedral:cc-n-c-c3 @atom:cc @atom:n @atom:c @atom:c3
-    @dihedral:cd-cc-c3-c3 @atom:cd @atom:cc @atom:c3 @atom:c3
-    @dihedral:cd-na-c3-na @atom:cd @atom:na @atom:c3 @atom:na
-    @dihedral:c-n-c2-c3 @atom:c @atom:n @atom:c2 @atom:c3
-    @dihedral:c-n-c3-n @atom:c @atom:n @atom:c3 @atom:n
-    @dihedral:c-n-ca-ca @atom:c @atom:n @atom:ca @atom:ca
-    @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c
-    @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c
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-    @dihedral:c-os-c-c3 @atom:c @atom:os @atom:c @atom:c3
-    @dihedral:cz-nh-c3-c3 @atom:cz @atom:nh @atom:c3 @atom:c3
-    @dihedral:h1-c3-n2-c2 @atom:h1 @atom:c3 @atom:n2 @atom:c2
-    @dihedral:h1-c3-n3-c3 @atom:h1 @atom:c3 @atom:n3 @atom:c3
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-    @dihedral:hc-c3-c2-c3 @atom:hc @atom:c3 @atom:c2 @atom:c3
-    @dihedral:hc-c3-c3-i @atom:hc @atom:c3 @atom:c3 @atom:i
-    @dihedral:hc-c3-c3-n3 @atom:hc @atom:c3 @atom:c3 @atom:n3
-    @dihedral:hc-c3-ca-ca @atom:hc @atom:c3 @atom:ca @atom:ca
-    @dihedral:hc-c3-p2-c2 @atom:hc @atom:c3 @atom:p2 @atom:c2
-    @dihedral:hc-c3-p3-c3 @atom:hc @atom:c3 @atom:p3 @atom:c3
-    @dihedral:hc-c3-p4-c3 @atom:hc @atom:c3 @atom:p4 @atom:c3
-    @dihedral:hn-n3-c3-c3 @atom:hn @atom:n3 @atom:c3 @atom:c3
-    @dihedral:hn-n4-c2-c2 @atom:hn @atom:n4 @atom:c2 @atom:c2
-    @dihedral:hn-n4-c2-c3 @atom:hn @atom:n4 @atom:c2 @atom:c3
-    @dihedral:hn-n4-c3-hx @atom:hn @atom:n4 @atom:c3 @atom:hx
-    @dihedral:hn-n4-n2-c2 @atom:hn @atom:n4 @atom:n2 @atom:c2
-    @dihedral:hn-n4-n3-c3 @atom:hn @atom:n4 @atom:n3 @atom:c3
-    @dihedral:hn-n4-na-cd @atom:hn @atom:n4 @atom:na @atom:cd
-    @dihedral:hn-n4-n-c @atom:hn @atom:n4 @atom:n @atom:c
-    @dihedral:hn-n4-nh-c2 @atom:hn @atom:n4 @atom:nh @atom:c2
-    @dihedral:hn-nh-na-cd @atom:hn @atom:nh @atom:na @atom:cd
-    @dihedral:ho-oh-c2-c2 @atom:ho @atom:oh @atom:c2 @atom:c2
-    @dihedral:ho-oh-c2-c3 @atom:ho @atom:oh @atom:c2 @atom:c3
-    @dihedral:ho-oh-c3-h1 @atom:ho @atom:oh @atom:c3 @atom:h1
-    @dihedral:ho-oh-ca-ca @atom:ho @atom:oh @atom:ca @atom:ca
-    @dihedral:ho-oh-n2-c2 @atom:ho @atom:oh @atom:n2 @atom:c2
-    @dihedral:ho-oh-n3-c3 @atom:ho @atom:oh @atom:n3 @atom:c3
-    @dihedral:ho-oh-n4-c3 @atom:ho @atom:oh @atom:n4 @atom:c3
-    @dihedral:ho-oh-na-cc @atom:ho @atom:oh @atom:na @atom:cc
-    @dihedral:ho-oh-nh-c2 @atom:ho @atom:oh @atom:nh @atom:c2
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-    @dihedral:ho-oh-oh-ho @atom:ho @atom:oh @atom:oh @atom:ho
-    @dihedral:ho-oh-p2-c2 @atom:ho @atom:oh @atom:p2 @atom:c2
-    @dihedral:ho-oh-p4-c3 @atom:ho @atom:oh @atom:p4 @atom:c3
-    @dihedral:ho-oh-p5-o @atom:ho @atom:oh @atom:p5 @atom:o
-    @dihedral:hs-sh-c2-c2 @atom:hs @atom:sh @atom:c2 @atom:c2
-    @dihedral:hs-sh-c2-c3 @atom:hs @atom:sh @atom:c2 @atom:c3
-    @dihedral:hs-sh-c3-h1 @atom:hs @atom:sh @atom:c3 @atom:h1
-    @dihedral:hs-sh-ca-ca @atom:hs @atom:sh @atom:ca @atom:ca
-    @dihedral:hs-sh-n2-c2 @atom:hs @atom:sh @atom:n2 @atom:c2
-    @dihedral:hs-sh-n3-c3 @atom:hs @atom:sh @atom:n3 @atom:c3
-    @dihedral:hs-sh-n4-c3 @atom:hs @atom:sh @atom:n4 @atom:c3
-    @dihedral:hs-sh-na-cc @atom:hs @atom:sh @atom:na @atom:cc
-    @dihedral:hs-sh-nh-c2 @atom:hs @atom:sh @atom:nh @atom:c2
-    @dihedral:hs-sh-no-o @atom:hs @atom:sh @atom:no @atom:o
-    @dihedral:hs-sh-oh-ho @atom:hs @atom:sh @atom:oh @atom:ho
-    @dihedral:hs-sh-os-c3 @atom:hs @atom:sh @atom:os @atom:c3
-    @dihedral:hs-sh-p2-c2 @atom:hs @atom:sh @atom:p2 @atom:c2
-    @dihedral:hs-sh-p3-c3 @atom:hs @atom:sh @atom:p3 @atom:c3
-    @dihedral:hs-sh-p4-c3 @atom:hs @atom:sh @atom:p4 @atom:c3
-    @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os
-    @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os
-    @dihedral:hs-sh-sh-hs @atom:hs @atom:sh @atom:sh @atom:hs
-    @dihedral:n2-c2-c3-c2 @atom:n2 @atom:c2 @atom:c3 @atom:c2
-    @dihedral:n3-c3-c3-c3 @atom:n3 @atom:c3 @atom:c3 @atom:c3
-    @dihedral:n3-c3-c3-ca @atom:n3 @atom:c3 @atom:c3 @atom:ca
-    @dihedral:n3-c3-n3-hn @atom:n3 @atom:c3 @atom:n3 @atom:hn
-    @dihedral:n4-c3-c3-c3 @atom:n4 @atom:c3 @atom:c3 @atom:c3
-    @dihedral:n4-c3-n4-hn @atom:n4 @atom:c3 @atom:n4 @atom:hn
-    @dihedral:n-c3-c3-c3 @atom:n @atom:c3 @atom:c3 @atom:c3
-    @dihedral:nh-c3-c3-c3 @atom:nh @atom:c3 @atom:c3 @atom:c3
-    @dihedral:o-c-c3-c3 @atom:o @atom:c @atom:c3 @atom:c3
-    @dihedral:oh-c3-c3-c3 @atom:oh @atom:c3 @atom:c3 @atom:c3
-    @dihedral:oh-c3-c3-c @atom:oh @atom:c3 @atom:c3 @atom:c
-    @dihedral:oh-c3-c3-n @atom:oh @atom:c3 @atom:c3 @atom:n
-    @dihedral:oh-c3-oh-ho @atom:oh @atom:c3 @atom:oh @atom:ho
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-    @dihedral:o-no-c2-c3 @atom:o @atom:no @atom:c2 @atom:c3
-    @dihedral:o-no-c3-no @atom:o @atom:no @atom:c3 @atom:no
-    @dihedral:o-no-ca-ca @atom:o @atom:no @atom:ca @atom:ca
-    @dihedral:o-no-cd-cc @atom:o @atom:no @atom:cd @atom:cc
-    @dihedral:o-no-n2-c2 @atom:o @atom:no @atom:n2 @atom:c2
-    @dihedral:o-no-n3-c3 @atom:o @atom:no @atom:n3 @atom:c3
-    @dihedral:o-no-n4-c3 @atom:o @atom:no @atom:n4 @atom:c3
-    @dihedral:o-no-na-cc @atom:o @atom:no @atom:na @atom:cc
-    @dihedral:o-no-nh-c2 @atom:o @atom:no @atom:nh @atom:c2
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-    @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o
-    @dihedral:o-no-p2-c2 @atom:o @atom:no @atom:p2 @atom:c2
-    @dihedral:o-no-p4-c3 @atom:o @atom:no @atom:p4 @atom:c3
-    @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2
-    @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2
-    @dihedral:o-s4-c3-s4 @atom:o @atom:s4 @atom:c3 @atom:s4
-    @dihedral:o-s6-c3-s6 @atom:o @atom:s6 @atom:c3 @atom:s6
-    @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c
-    @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c
-    @dihedral:os-p3-os-c3 @atom:os @atom:p3 @atom:os @atom:c3
-    @dihedral:os-p5-n3-c3 @atom:os @atom:p5 @atom:n3 @atom:c3
-    @dihedral:os-p5-n4-c3 @atom:os @atom:p5 @atom:n4 @atom:c3
-    @dihedral:os-p5-na-cc @atom:os @atom:p5 @atom:na @atom:cc
-    @dihedral:os-p5-nh-c2 @atom:os @atom:p5 @atom:nh @atom:c2
-    @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o
-    @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o
-    @dihedral:os-p5-p3-c3 @atom:os @atom:p5 @atom:p3 @atom:c3
-    @dihedral:os-p5-ss-c3 @atom:os @atom:p5 @atom:ss @atom:c3
-    @dihedral:os-py-ca-ca @atom:os @atom:py @atom:ca @atom:ca
-    @dihedral:os-py-ce-c2 @atom:os @atom:py @atom:ce @atom:c2
-    @dihedral:os-py-ce-c3 @atom:os @atom:py @atom:ce @atom:c3
-    @dihedral:os-py-pe-c2 @atom:os @atom:py @atom:pe @atom:c2
-    @dihedral:os-py-py-c3 @atom:os @atom:py @atom:py @atom:c3
-    @dihedral:os-py-py-os @atom:os @atom:py @atom:py @atom:os
-    @dihedral:os-py-sx-c3 @atom:os @atom:py @atom:sx @atom:c3
-    @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3
-    @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3
-    @dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp
-    @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c
-    @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n
-    @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs
-    @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3
-    @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca
-    @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
-    @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
-    @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
-    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
-    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
-    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
-    @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o
-    @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c
-    @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c
-    @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
-    @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
-    @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
-    @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3
-    @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3
-    @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2
-    @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3
-    @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3
-    @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3
-    @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3
-    @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3
-    @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3
-    @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3
-    @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3
-    @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3
-    @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca
-    @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca
-    @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca
-    @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3
-    @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3
-    @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3
-    @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3
-    @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3
-    @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3
-    @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca
-    @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca
-    @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
-    @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
-    @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
-    @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3
-    @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3
-    @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3
-    @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3
-    @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3
-    @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3
-    @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3
-    @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3
-    @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3
-    @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3
-    @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3
-    @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3
-    @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3
-    @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3
-    @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3
-    @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3
-    @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3
-    @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3
-    @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3
-    @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3
-    @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3
-    @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3
-    @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3
-    @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3
-    @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3
-    @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3
-    @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3
-    @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3
-    @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5
-    @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5
-    @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3
-    @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3
-  } # (end of Dihedrals By Type)
-
-  write_once("In Settings") {
-    improper_coeff @improper:X-o-c-o cvff 1.1 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-X-c-o cvff 10.5 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2    # bsd.on C6H6 nmodes
-    improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2    # JCC,7,(1986),230
-    improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2    # dac guess, 9/94
-    improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2    # dac guess, 9/94
-    improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2
-    improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2
-    improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2
-    improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2
-    improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2
-    improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2
-    improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2
-    improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2
-    improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2
-    improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2    # (not used in tyr!)
-    improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2
-    improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2
-    improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2    # dac, 10/94
-    improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2    # Junmei et al.1999
-    improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2
-    improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2    # dac guess, 9/94
-    improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2    # dac guess, 9/94
-    improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2    # dac, 10/94
-  } # (end of improper_coeffs)
-
-  write_once("Data Impropers By Type (gaff_imp.py)") {
-    @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o
-    @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o
-    @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha
-    @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn
-    @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn
-    @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn
-    @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3
-    @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2
-    @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3
-    @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3
-    @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn
-    @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o
-    @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3
-    @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3
-    @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc
-    @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc
-    @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o
-    @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh
-    @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2
-    @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na
-    @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2
-    @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na
-    @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2
-    @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3
-    @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f
-    @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl
-    @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br
-    @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i
-    @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh
-    @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3
-    @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3
-    @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o
-    @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2
-    @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh
-    @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os
-    @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2
-    @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2
-    @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2
-  } # (end of Impropers By Type)
-
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-
-    # NOTE: If you do not want to use long-range coulombic forces,
-    #       comment out the two lines above and uncomment this line:
-    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
-
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-
-}
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/graphene.lt b/tools/moltemplate/moltemplate/force_fields/graphene.lt
deleted file mode 100644
index 3bc476c3ab..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/graphene.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-# The minimal unit cell for graphine contains only 2 atoms:
-# (which I arbitrarily named "C1" and "C2")
-
-Graphene {
-
-  # atomID   molID     atomType charge      x              y         z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355   0.0000
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355   0.0000
-  }
-
-  # Now define the "C" atom type
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-  write_once("In Settings") {
-    #              i       j                             epsilon     sigma
-    pair_coeff  @atom:C @atom:C  lj/cut/coul/long       0.068443     3.407
-    
-    # The Lennard-Jones parameters above were chosen to realistically model
-    # the interaction between graphene and water
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-    # NOTE: If you want to simulate movement of the carbon atoms, then you must
-    # choose a more appropriate force field for the carbon atoms, such as
-    # AIREBO or Tersoff.   You can do this by editing the "pair_coeff" above.
-    # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134,
-    #  demonstrates how to use the AIREBO potential in LAMMPS.)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group Cgraphene type @atom:C
-  }
-  write_once("In Init") {
-    # -- Default styles (used in this file for graphene carbon) --
-    units       real
-    atom_style  full   #(full enables you to to add other molecules later)
-    pair_style  hybrid  lj/cut/coul/long  10.0
-  }
-} # Graphene
-
-
-
-
-# This is a 2-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0)    
-# (1.2297560733739,  2.13,    0)
-#
-# You can create a sheet of single-layer graphene this way:
-#
-# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
-#                              [3].move(1.229756, 2.13, 0)
-#
-# For thicker sheets, follow the instructions in the "graphite.lt" file.
-#
-# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
-#       To increase it to 1.422 Angstroms, uncomment the following line:
-#
-# Graphene.scale(1.0014084507042254)    # 1.0014084507042254 = 1.422 / 1.42
-#
-# You will have to change the unit cell lattice vectors (see above) accordingly
diff --git a/tools/moltemplate/moltemplate/force_fields/graphite.lt b/tools/moltemplate/moltemplate/force_fields/graphite.lt
deleted file mode 100644
index 49fb49fb08..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/graphite.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-import "graphene.lt"  # defines "Graphene"
-
-
-# ------------   Graphite  -----------
-#
-# Note: For graphite: sheets stacked in the Z direction are separated by a
-#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
-#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
-#       you could use:
-#   sheet2 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet2[*][*].move(0,  1.42, 3.35)
-#   sheet3 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet3[*][*].move(0, -1.42, 6.70)
-#   etc...
-#
-#       This should work fine.
-#       However, to build a thick sheet of graphite, it may be less trouble
-#       to use a 4-atom unit cell which includes two graphene layers.
-#       Here is one way to do that:
-
-Graphite inherits Graphene {
-
-  # This allows us to access access the "@atom:C" carbon atom type
-  # whose properties are defined in the "Graphene" object (see "graphene.lt").
-  # That atom is NOT globally defined.  It belongs to the "Graphene" object.
-  # This is one way to access it.  Alternately, you could redefine it here
-  
-  # atomID   molID     atomType charge       x               y       z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355  0.0
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355  0.0
-    $atom:C3  $mol:...  @atom:C   0.0  -0.61487803668695  1.065  3.35
-    $atom:C4  $mol:...  @atom:C   0.0   0.61487803668695  1.775  3.35
-  }
-
-  # Note: The first two lines in the "Data Atoms" section override the positions
-  #       of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene"
-  #       (which this object inherits).  This is okay.
-
-} # Graphite
-
-
-
-
-
-
-# This is a 3-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0 )    
-# (1.2297560733739,  2.13,    0 )
-# (  0,                0,   6.70)
-
-# Then you could create a thick sheet of graphite this way:
-#
-#   graphite = new Graphite [10].move(2.4595121467478,0,0)
-#                           [10].move(1.2297560733739,2.13,0)
-#                            [5].move(0,0,6.70)
-#
-# (Your graphite slab will contain an even number of graphene sheets.)
diff --git a/tools/moltemplate/moltemplate/force_fields/images/graphene_unit_cell.jpg b/tools/moltemplate/moltemplate/force_fields/images/graphene_unit_cell.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt
deleted file mode 100644
index 017411a75f..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt
+++ /dev/null
@@ -1,271 +0,0 @@
-############################################################################
-## Extra OPLSAA parameters and atom types for long hydrocarbon chains     ##
-## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459
-##          Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ##
-## CREDIT: Sebastian Echeverri (file format conversion)                   ##
-############################################################################
-# This file was generated using:
-# tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3
-# (...and then EDITED manually to make sure the default bond, angle, 
-#  and improper interactions for these atoms remain unchanged)
-
-
-import "oplsaa.lt"   # <-- Load the ordinary OPLS parameters first
-                     #     We will augment and override them below
-
-
-
-OPLSAA {
-
-  # Additional atom types and parameters appended to the OPLSAA force-field:
-
-  write_once("In Charges") {
-    set type @atom:80L charge -0.222  # "Alkane CH3- (LOPLS CT_CH3)"
-    set type @atom:81L charge -0.148  # "Alkane -CH2- (LOPLS CT_CH2)"
-    set type @atom:81LL charge 0.19  # "Alkane -CH2- (LOPLS ALT)"
-    set type @atom:85LCH3 charge 0.074  # "Alkane H-C CH3 (LOPLS HC_CH3)"
-    set type @atom:85LCH2 charge 0.074  # "Alkane H-C CH2 (LOPLS HC_CH2)"
-    set type @atom:87L charge -0.16  # "Alkene RH-C= (LOPLS CM_CH)"
-    set type @atom:89L charge 0.16  # "Alkene H-C= (LOPLS HC_CH)"
-    set type @atom:86L charge 0.0  # "Alkene R2-C= (LOPLS)"
-    set type @atom:88L charge -0.23  # "Alkene H2-C= (LOPLS)"
-    set type @atom:96L charge -0.683  # "Alcohol -OH (LOPLS)"
-    set type @atom:97L charge 0.418  # "Alcohol -OH (LOPLS)"
-    set type @atom:111L charge -0.7  # "Diol -OH (LOPLS)"
-    set type @atom:112L charge 0.435  # "Diol -OH (LOPLS)"
-    set type @atom:113L charge -0.73  # "Triol -OH (LOPLS)"
-    set type @atom:114L charge 0.465  # "Triol -OH (LOPLS)"
-    set type @atom:118L charge 0.06  # "Diol & Triol H-COH (LOPLS)"
-    set type @atom:169L charge 0.005  # "Chloroalkene Cl-CH= (LOPLS)"
-    set type @atom:266L charge -0.07  # "Uracil & Thymine C5 (LOPLS)"
-    set type @atom:267L charge 0.08  # "Uracil & Thymine C6 (LOPLS)"
-    set type @atom:280L charge -0.06  # "Cytosine C5 (LOPLS)"
-    set type @atom:281L charge 0.1  # "Cytosine C6 (LOPLS)"
-    set type @atom:324L charge -0.06  # "CytosineH+ C5 (LOPLS)"
-    set type @atom:325L charge 0.1  # "CytosineH+ C6 (LOPLS)"
-    set type @atom:340L charge 0.18  # "Trifluorothymine CF3- (LOPLS)"
-    set type @atom:342L charge 0.12  # "Chloroalkene Cl2-C= (LOPLS)"
-    set type @atom:406L charge 0.75  # "Ester -COOR (LOPLS)"
-    set type @atom:407L charge -0.55  # "Ester C=O (LOPLS)"
-    set type @atom:408L charge -0.45  # "Ester CO-O-R (LOPLS)"
-    set type @atom:458L charge -0.03  # "Vinyl Ether =CH-OR (LOPLS)"
-    set type @atom:459L charge 0.085  # "Vinyl Ether =CR-OR (LOPLS)"
-    set type @atom:649L charge -0.344  # "Cl..CH3..Cl- Sn2 TS (LOPLS)"
-    set type @atom:718L charge 0.06  # "Propylene Carbonate CH2 (LOPLS)"
-    set type @atom:718LL charge 0.03  # "Propylene Carbonate CH2 (LOPLS ALT)"
-    set type @atom:900L charge -0.25  # "Allene/Ketene H2C=C=X (LOPLS)"
-    set type @atom:901L charge -0.1  # "Allene/Ketene HRC=C=X (LOPLS)"
-    set type @atom:902L charge 0.05  # "Allene/Ketene R2C=C=X (LOPLS)"
-  } #(end of atom partial charges)
-
-
-  write_once("Data Masses") {
-    @atom:80L 12.011
-    @atom:81L 12.011
-    @atom:81LL 12.011
-    @atom:85LCH3 1.008
-    @atom:85LCH2 1.008
-    @atom:87L 12.011
-    @atom:89L 1.008
-    @atom:86L 12.011
-    @atom:88L 12.011
-    @atom:96L 15.999
-    @atom:97L 1.008
-    @atom:111L 15.999
-    @atom:112L 1.008
-    @atom:113L 15.999
-    @atom:114L 1.008
-    @atom:118L 1.008
-    @atom:169L 12.011
-    @atom:266L 12.011
-    @atom:267L 12.011
-    @atom:280L 12.011
-    @atom:281L 12.011
-    @atom:324L 12.011
-    @atom:325L 12.011
-    @atom:340L 12.011
-    @atom:342L 12.011
-    @atom:406L 12.011
-    @atom:407L 15.999
-    @atom:408L 15.999
-    @atom:458L 12.011
-    @atom:459L 12.011
-    @atom:649L 12.011
-    @atom:718L 1.008
-    @atom:718LL 1.008
-    @atom:900L 12.011
-    @atom:901L 12.011
-    @atom:902L 12.011
-  } #(end of atom masses)
-
-
-  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
-  #   Each type of atom has a separate ID used for looking up bond parameters
-  #   and a separate ID for looking up 3-body angle interaction parameters
-  #   and a separate ID for looking up 4-body dihedral interaction parameters
-  #   and a separate ID for looking up 4-body improper interaction parameters
-  #   The complete @atom type name includes ALL of these ID numbers.  There's
-  #   no need to force the end-user to type the complete name of each atom.
-  #   The "replace" command used below informs moltemplate that the short
-  #   @atom names we have been using abovee are equivalent to the complete
-  #   @atom names used below:
-
-  replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 }
-  replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 }
-  replace{ @atom:81LL @atom:81LL_b013_a013_d013LL_i013 }
-  replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 }
-  replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 }
-  replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 }
-  replace{ @atom:89L @atom:89L_b046_a046_d046_i046 }
-  replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 }
-  replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 }
-  replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 }
-  replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 }
-  replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 }
-  replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 }
-  replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 }
-  replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 }
-  replace{ @atom:118L @atom:118L_b046_a046_d046L_i046 }
-  replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 }
-  replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 }
-  replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 }
-  replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 }
-  replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 }
-  replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 }
-  replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 }
-  replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 }
-  replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 }
-  replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 }
-  replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 }
-  replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 }
-  replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 }
-  replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 }
-  replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 }
-  replace{ @atom:718L @atom:718L_b046_a046_d046L_i046 }
-  replace{ @atom:718LL @atom:718LL_b046_a046_d046L_i046 }
-  replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 }
-  replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 }
-  replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 }
-
-
-
-
-  # --------------- Non-Bonded interactions: ---------------------
-  # http://lammps.sandia.gov/doc/pair_lj.html
-  # Syntax:
-  # pair_coeff    AtomType1    AtomType2   parameters...
-
-  write_once("In Settings") {
-    pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013  0.066 3.5
-    pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013  0.066 3.5
-    pair_coeff @atom:81LL_b013_a013_d013LL_i013 @atom:81LL_b013_a013_d013LL_i013  0.066 0.35
-    pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046  0.026290630975 2.5
-    pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046  0.03 2.42
-    pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005  0.17 0.312
-    pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007  0.0 0.0
-    pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005  0.17 0.307
-    pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007  0.0 0.0
-    pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005  0.17 0.307
-    pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007  0.0 0.0
-    pair_coeff @atom:118L_b046_a046_d046L_i046 @atom:118L_b046_a046_d046L_i046  0.03 0.25
-    pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047  0.08 3.5
-    pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003  0.105 0.31875
-    pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004  0.168 0.3108
-    pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020  0.17 0.255
-    pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047  0.076 3.55
-    pair_coeff @atom:718L_b046_a046_d046L_i046 @atom:718L_b046_a046_d046L_i046  0.15 0.242
-    pair_coeff @atom:718LL_b046_a046_d046L_i046 @atom:718LL_b046_a046_d046L_i046  0.15 0.242
-    pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047  0.086 3.3
-    pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047  0.086 3.3
-    pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047  0.086 3.3
-  } #(end of pair_coeffs)
-
-
-  # Bond parameters for these atoms are not modified
-
-  # Angle parameters for these atoms are not modified
-
-  # Improper parameters for these atoms are not modified
-
-  # Dihedral parameters for some of these atoms are modified:
-
-  # ----------- Dihedral Interactions: ------------
-  # http://lammps.sandia.gov/doc/dihedral_opls.html
-  # Syntax:
-  # dihedral_coeff DihedralTypeName  parameters...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:013L_013L_013L_013L  0.6446926386 -0.2143420172 0.1782194073 0.0
-    dihedral_coeff @dihedral:X_047L_047L_X  0.0 12.2502629063 0.0 0.0
-    dihedral_coeff @dihedral:047L_047L_013L_013L  -0.8050121893 0.3218905354 -0.1032768881 0.0
-    dihedral_coeff @dihedral:013L_013L_013L_047L  0.4821902486 0.1343683078 0.1777461759 0.0
-    dihedral_coeff @dihedral:046L_013LL_005L_007L  0.00962596 -0.0145554 0.381091 0.0
-    dihedral_coeff @dihedral:046L_013LL_013LL_005L  0.0143774 0.033021 0.26687 0.0
-    dihedral_coeff @dihedral:013LL_013LL_005L_007L  -0.675785 -0.0160421 0.373199 0.0
-    dihedral_coeff @dihedral:013LL_013LL_013LL_005L  1.31261 -0.266307 0.637867 0.0
-    dihedral_coeff @dihedral:005L_013LL_013LL_005L  2.69106 -0.849706 0.725731 0.0
-    dihedral_coeff @dihedral:013LL_003L_020L_013LL  3.11923 5.73771 0.0 0.0
-    dihedral_coeff @dihedral:013LL_020L_003L_004L  0.0 5.73772 0.0 0.0
-    dihedral_coeff @dihedral:046L_013LL_003L_020L  -0.00742471 0.00217734 0.111803 0.0
-    dihedral_coeff @dihedral:003L_020L_013LL_013LL  -1.7354 -1.24844 0.623897 0.0
-    dihedral_coeff @dihedral:046L_013LL_013LL_020L  0.0113337 0.0236209 0.429747 0.0
-    dihedral_coeff @dihedral:013LL_013LL_003L_020L  0.884988 -0.626905 -0.493344 0.0
-    dihedral_coeff @dihedral:013LL_013LL_003L_004L  -0.276019 1.23685 -0.670745 0.0
-    dihedral_coeff @dihedral:003L_013LL_013LL_046L  -0.0021152 0.0173542 -0.295208 0.0
-    dihedral_coeff @dihedral:003L_013LL_013LL_013LL  -2.30738 -0.627326 0.621951 0.0
-    dihedral_coeff @dihedral:013LL_013LL_013LL_020L  2.25871 -1.02408 1.0071 0.0
-    dihedral_coeff @dihedral:020L_013LL_013LL_020L  4.66787 -2.62698 1.3248 0.0
-    dihedral_coeff @dihedral:005L_013LL_013LL_020L  5.03208 -2.37742 1.23809 0.0
-  } #(end of dihedral_coeffs)
-
-  # Rules for creating dihedral interactions according to atom type:
-  #   DihedralTypeName     AtomType1     AtomType2     AtomType3     AtomType4
-  #   (* = wildcard)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i*
-    @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*
-    @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i*
-    @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d047L_i*
-    @dihedral:046L_013LL_005L_007L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i*
-    @dihedral:046L_013LL_013LL_005L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
-    @dihedral:013LL_013LL_005L_007L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i*
-    @dihedral:013LL_013LL_013LL_005L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
-    @dihedral:005L_013LL_013LL_005L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
-    @dihedral:013LL_003L_020L_013LL @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i*
-    @dihedral:013LL_020L_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i*
-    @dihedral:046L_013LL_003L_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i*
-    @dihedral:003L_020L_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i*
-    @dihedral:046L_013LL_013LL_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
-    @dihedral:013LL_013LL_003L_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i*
-    @dihedral:013LL_013LL_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i*
-    @dihedral:003L_013LL_013LL_046L @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d046L_i*
-    @dihedral:003L_013LL_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i*
-    @dihedral:013LL_013LL_013LL_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
-    @dihedral:020L_013LL_013LL_020L @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
-    @dihedral:005L_013LL_013LL_020L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
-  } #(end of dihedrals by type)
-
-
-  # ----------- New Dihedral Interactions: ------------
-  # http://lammps.sandia.gov/doc/dihedral_opls.html
-  # Syntax:
-  # dihedral_coeff DihedralTypeName  parameters...
-
-
-}  # OPLSAA
-
diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt
deleted file mode 100644
index 9304de004a..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini.lt
+++ /dev/null
@@ -1,2227 +0,0 @@
-# Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28
-#
-# cd martini/
-# emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini
-# mv -f martini.lt ../
-#
-# For details see the "README.txt" file (located in "force_fields/martini/")
-#
-# (Note: The rigid bond constraints used original MARTINI model for
-#   cholesterol have been replaced by stiff but flexible bonds.
-#   There is a trade-off between increasing the stiffness of the bonds, and
-#   using larger time steps.  To alter the stiffness of the bonds, and edit
-#   the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters
-#   (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.)
-#
-# Adapted from EMC by Pieter J. in 't Veld
-# Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014
-# "emcprm2lt.py" was written by David Stelter.
-
-
-MARTINI {
-
-  write_once("Data Masses") {
-    @atom:BP4 72.000000 # BP4
-    @atom:C1 72.000000 # C1
-    @atom:C2 72.000000 # C2
-    @atom:C3 72.000000 # C3
-    @atom:C4 72.000000 # C4
-    @atom:C5 72.000000 # C5
-    @atom:N0 72.000000 # N0
-    @atom:Na 72.000000 # Na
-    @atom:Nd 72.000000 # Nd
-    @atom:Nda 72.000000 # Nda
-    @atom:P1 72.000000 # P1
-    @atom:P2 72.000000 # P2
-    @atom:P3 72.000000 # P3
-    @atom:P4 72.000000 # P4
-    @atom:P5 72.000000 # P5
-    @atom:Q0 72.000000 # Q0
-    @atom:Qa 72.000000 # Qa
-    @atom:Qd 72.000000 # Qd
-    @atom:Qda 72.000000 # Qda
-    @atom:SC1 54.000000 # SC1
-    @atom:SC2 54.000000 # SC2
-    @atom:SC3 54.000000 # SC3
-    @atom:SC4 54.000000 # SC4
-    @atom:SC5 54.000000 # SC5
-    @atom:SN0 54.000000 # SN0
-    @atom:SNa 54.000000 # SNa
-    @atom:SNd 54.000000 # SNd
-    @atom:SNda 54.000000 # SNda
-    @atom:SP1 54.000000 # SP1
-    @atom:SP2 54.000000 # SP2
-    @atom:SP3 54.000000 # SP3
-    @atom:SP4 54.000000 # SP4
-    @atom:SP5 54.000000 # SP5
-    @atom:SQ0 54.000000 # SQ0
-    @atom:SQa 54.000000 # SQa
-    @atom:SQd 54.000000 # SQd
-    @atom:SQda 54.000000 # SQda
-    @atom:C41 72.000000 # C41
-    @atom:C42 72.000000 # C42
-    @atom:Na1 72.000000 # Na1
-    @atom:Na2 72.000000 # Na2
-    @atom:Qa1 72.000000 # Qa1
-    @atom:Qa2 72.000000 # Qa2
-    @atom:SC11 54.000000 # SC11
-    @atom:SC110 54.000000 # SC110
-    @atom:SC111 54.000000 # SC111
-    @atom:SC112 54.000000 # SC112
-    @atom:SC12 54.000000 # SC12
-    @atom:SC13 54.000000 # SC13
-    @atom:SC14 54.000000 # SC14
-    @atom:SC15 54.000000 # SC15
-    @atom:SC16 54.000000 # SC16
-    @atom:SC17 54.000000 # SC17
-    @atom:SC18 54.000000 # SC18
-    @atom:SC19 54.000000 # SC19
-    @atom:SC31 54.000000 # SC31
-    @atom:SC32 54.000000 # SC32
-    @atom:SC33 54.000000 # SC33
-    @atom:SP11 54.000000 # SP11
-    @atom:SP12 54.000000 # SP12
-  } # end of atom masses
-
-  # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----
-  replace{ @atom:BP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4}
-  replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1}
-  replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2}
-  replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3}
-  replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4}
-  replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5}
-  replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0}
-  replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa}
-  replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd}
-  replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda}
-  replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1}
-  replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2}
-  replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3}
-  replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4}
-  replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5}
-  replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0}
-  replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa}
-  replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd}
-  replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda}
-  replace{ @atom:SC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1}
-  replace{ @atom:SC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2}
-  replace{ @atom:SC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3}
-  replace{ @atom:SC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4}
-  replace{ @atom:SC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5}
-  replace{ @atom:SN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0}
-  replace{ @atom:SNa @atom:SNa_bSNa_aSNa_dSNa_iSNa}
-  replace{ @atom:SNd @atom:SNd_bSNd_aSNd_dSNd_iSNd}
-  replace{ @atom:SNda @atom:SNda_bSNda_aSNda_dSNda_iSNda}
-  replace{ @atom:SP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1}
-  replace{ @atom:SP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2}
-  replace{ @atom:SP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3}
-  replace{ @atom:SP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4}
-  replace{ @atom:SP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5}
-  replace{ @atom:SQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0}
-  replace{ @atom:SQa @atom:SQa_bSQa_aSQa_dSQa_iSQa}
-  replace{ @atom:SQd @atom:SQd_bSQd_aSQd_dSQd_iSQd}
-  replace{ @atom:SQda @atom:SQda_bSQda_aSQda_dSQda_iSQda}
-  replace{ @atom:C41 @atom:C41_bC4_aC41_dC41_iC41}
-  replace{ @atom:C42 @atom:C42_bC4_aC42_dC42_iC42}
-  replace{ @atom:Na1 @atom:Na1_bNa1_aNa1_dNa1_iNa1}
-  replace{ @atom:Na2 @atom:Na2_bNa2_aNa2_dNa2_iNa2}
-  replace{ @atom:Qa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1}
-  replace{ @atom:Qa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2}
-  replace{ @atom:SC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11}
-  replace{ @atom:SC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110}
-  replace{ @atom:SC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111}
-  replace{ @atom:SC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112}
-  replace{ @atom:SC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12}
-  replace{ @atom:SC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13}
-  replace{ @atom:SC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14}
-  replace{ @atom:SC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15}
-  replace{ @atom:SC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16}
-  replace{ @atom:SC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17}
-  replace{ @atom:SC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18}
-  replace{ @atom:SC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19}
-  replace{ @atom:SC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31}
-  replace{ @atom:SC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32}
-  replace{ @atom:SC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33}
-  replace{ @atom:SP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11}
-  replace{ @atom:SP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12}
-  # END EQUIVALENCE
-
-  write_once("In Settings") {
-    # ----- Non-Bonded interactions -----
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-BP4
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-C1
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-C2
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C3
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C4
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-C5
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-N0
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Na
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nd
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nda
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P1
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P2
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-P3
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 5.700000 # BP4-P4
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-P5
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Q0
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qa
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qd
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qda
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-SC1
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-SC2
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC3
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC4
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-SC5
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-SN0
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNa
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNd
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNda
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP1
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP2
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP3
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP4
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SP5
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQ0
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQa
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQd
-    pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQda
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C1
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C2
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C3
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C4
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C5
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-N0
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Na
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nd
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nda
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-P1
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P2
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P3
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P4
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P5
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Q0
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qa
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qd
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qda
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC1
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC2
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC3
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC4
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC5
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SN0
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNa
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNd
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNda
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SP1
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP2
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP3
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP4
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP5
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQ0
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQa
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQd
-    pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQda
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C2
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C3
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C4
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C5
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-N0
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Na
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nd
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nda
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-P1
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P2
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P3
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P4
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P5
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Q0
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qa
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qd
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qda
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC1
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC2
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC3
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC4
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC5
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SN0
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNa
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNd
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNda
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SP1
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP2
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP3
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP4
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP5
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQ0
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQa
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQd
-    pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQda
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C3
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C4
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C5
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-N0
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Na
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nd
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nda
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-P1
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P2
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P3
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P4
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P5
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Q0
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qa
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qd
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qda
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC1
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC2
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC3
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC4
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC5
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SN0
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNa
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNd
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNda
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SP1
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP2
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP3
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP4
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP5
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQ0
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQa
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQd
-    pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQda
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C4
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C5
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-N0
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Na
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nd
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nda
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P1
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P2
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-P3
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P4
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P5
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Q0
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qa
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qd
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qda
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC1
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC2
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC3
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC4
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC5
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SN0
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNa
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNd
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNda
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP1
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP2
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SP3
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP4
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP5
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQ0
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQa
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQd
-    pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQda
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-C5
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-N0
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Na
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nd
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nda
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P1
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P2
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P3
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P4
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P5
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Q0
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qa
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qd
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qda
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC1
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC2
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC3
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC4
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC5
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SN0
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNa
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNd
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNda
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP1
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP2
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP3
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP4
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP5
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQ0
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQa
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQd
-    pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQda
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-N0
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Na
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nd
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nda
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P1
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P2
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P3
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P4
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P5
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Q0
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qa
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qd
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qda
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # N0-SC1
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # N0-SC2
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC3
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC4
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC5
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SN0
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNa
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNd
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNda
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP1
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP2
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP3
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP4
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP5
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQ0
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQa
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQd
-    pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQda
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Na
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nd
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nda
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P1
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P2
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P3
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-P4
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-P5
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Q0
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Qa
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qd
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qda
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC1
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC2
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC3
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na-SC4
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SC5
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SN0
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SNa
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNd
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNda
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP1
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP2
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP3
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SP4
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SP5
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQ0
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQa
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQd
-    pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQda
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Nd
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-Nda
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P1
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P2
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P3
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-P4
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-P5
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Q0
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qa
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Qd
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qda
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC1
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC2
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC3
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nd-SC4
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SC5
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SN0
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNa
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SNd
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNda
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP1
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP2
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP3
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SP4
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SP5
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQ0
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQa
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQd
-    pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQda
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-Nda
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P1
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P2
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P3
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-P4
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-P5
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-Q0
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qa
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qd
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qda
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC1
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC2
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC3
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nda-SC4
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SC5
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SN0
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNa
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNd
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNda
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP1
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP2
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP3
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SP4
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SP5
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SQ0
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQa
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQd
-    pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQda
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P1
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P2
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P3
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P4
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-P5
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-Q0
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qa
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qd
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qda
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # P1-SC1
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # P1-SC2
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC3
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC4
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC5
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SN0
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNa
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNd
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNda
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP1
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP2
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP3
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP4
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-SP5
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SQ0
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQa
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQd
-    pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQda
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P2
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P3
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P4
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-P5
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-Q0
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qa
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qd
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qda
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P2-SC1
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P2-SC2
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P2-SC3
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC4
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC5
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P2-SN0
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNa
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNd
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNda
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP1
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP2
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP3
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP4
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-SP5
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SQ0
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQa
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQd
-    pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQda
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P3
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P4
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-P5
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-Q0
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qa
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qd
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qda
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P3-SC1
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P3-SC2
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC3
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC4
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SC5
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SN0
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNa
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNd
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNda
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP1
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP2
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP3
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP4
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SP5
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SQ0
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQa
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQd
-    pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQda
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-P4
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-P5
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Q0
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qa
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qd
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qda
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P4-SC1
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P4-SC2
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC3
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC4
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P4-SC5
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P4-SN0
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNa
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNd
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNda
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP1
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP2
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP3
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP4
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SP5
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQ0
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQa
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQd
-    pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQda
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-P5
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-Q0
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qa
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qd
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qda
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P5-SC1
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P5-SC2
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC3
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC4
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P5-SC5
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P5-SN0
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNa
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNd
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNda
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP1
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP2
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP3
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP4
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP5
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SQ0
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQa
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQd
-    pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQda
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-Q0
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qa
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qd
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qda
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC1
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC2
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Q0-SC3
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Q0-SC4
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Q0-SC5
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SN0
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNa
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNd
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNda
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SP1
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SP2
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP3
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Q0-SP4
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP5
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SQ0
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQa
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQd
-    pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQda
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-Qa
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qd
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qda
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC1
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC2
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa-SC3
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa-SC4
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa-SC5
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa-SN0
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa-SNa
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNd
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNda
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP1
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP2
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP3
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP4
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP5
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa-SQ0
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SQa
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQd
-    pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQda
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-Qd
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-Qda
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC1
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC2
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qd-SC3
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qd-SC4
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qd-SC5
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qd-SN0
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNa
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Qd-SNd
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNda
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP1
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP2
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP3
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP4
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP5
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qd-SQ0
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQa
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SQd
-    pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQda
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-Qda
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC1
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC2
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qda-SC3
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qda-SC4
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qda-SC5
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qda-SN0
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNa
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNd
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNda
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP1
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP2
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP3
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP4
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP5
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qda-SQ0
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQa
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQd
-    pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQda
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC1
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC2
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC3
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC4
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC5
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SN0
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNa
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNd
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNda
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SP1
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP2
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP3
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP4
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP5
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQ0
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQa
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQd
-    pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQda
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC2
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC3
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC4
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC5
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SN0
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNa
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNd
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNda
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SP1
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP2
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP3
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP4
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP5
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQ0
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQa
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQd
-    pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQda
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC3
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC4
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC5
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SN0
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNa
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNd
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNda
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SP1
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP2
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP3
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP4
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP5
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQ0
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQa
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQd
-    pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQda
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC4
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC5
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SN0
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNa
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNd
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNda
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP1
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP2
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SP3
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP4
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP5
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQ0
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQa
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQd
-    pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQda
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SC5
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SN0
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNa
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNd
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNda
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP1
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP2
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP3
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP4
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP5
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQ0
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQa
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQd
-    pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQda
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SN0
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNa
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNd
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNda
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP1
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP2
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP3
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP4
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP5
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQ0
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQa
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQd
-    pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQda
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SNa
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNd
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNda
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP1
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP2
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP3
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SP4
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SP5
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQ0
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQa
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQd
-    pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQda
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SNd
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SNda
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP1
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP2
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP3
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SP4
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SP5
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQ0
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQa
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQd
-    pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQda
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SNda
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP1
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP2
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP3
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SP4
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SP5
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SQ0
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQa
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQd
-    pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQda
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP1
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP2
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP3
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP4
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP1-SP5
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP1-SQ0
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQa
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQd
-    pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQda
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP2
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP3
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP4
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP2-SP5
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SQ0
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQa
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQd
-    pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQda
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP3
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP4
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SP5
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SQ0
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQa
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQd
-    pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQda
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP4-SP4
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SP5
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQ0
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQa
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQd
-    pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQda
-    pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SP5
-    pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP5-SQ0
-    pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQa
-    pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQd
-    pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQda
-    pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SQ0-SQ0
-    pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQa
-    pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQd
-    pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQda
-    pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SQa-SQa
-    pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQd
-    pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQda
-    pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SQd-SQd
-    pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQd-SQda
-    pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQda-SQda
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-BP4
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C1
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C2
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C3
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C41
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C4
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C5
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-N0
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Na
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nd
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nda
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P1
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P2
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-P3
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P4
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P5
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Q0
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qa
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qd
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qda
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC1
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC2
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC3
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC4
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC5
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SN0
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNa
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNd
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNda
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP1
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP2
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SP3
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP4
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP5
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQ0
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQa
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQd
-    pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQda
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-BP4
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C1
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C2
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C3
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C42
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C4
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C5
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-N0
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Na
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nd
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nda
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P1
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P2
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-P3
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P4
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P5
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Q0
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qa
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qd
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qda
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC1
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC2
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC3
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC4
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC5
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SN0
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNa
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNd
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNda
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP1
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP2
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SP3
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP4
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP5
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQ0
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQa
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQd
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQda
-    pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C41
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-BP4
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C1
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C2
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C3
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C4
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-C5
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-N0
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na1
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nd
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nda
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P1
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P2
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P3
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-P4
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-P5
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Q0
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Qa
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qd
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qda
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC1
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC2
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC3
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-SC4
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SC5
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SN0
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SNa
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNd
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNda
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP1
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP2
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP3
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SP4
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SP5
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQ0
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQa
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQd
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQda
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C41
-    pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C42
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-BP4
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C1
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C2
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C3
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C4
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-C5
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-N0
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na2
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nd
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nda
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P1
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P2
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P3
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-P4
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-P5
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Q0
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Qa
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qd
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qda
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC1
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC2
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC3
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-SC4
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SC5
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SN0
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SNa
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNd
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNda
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP1
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP2
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP3
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SP4
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SP5
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQ0
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQa
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQd
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQda
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C41
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C42
-    pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-BP4
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C2
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-C3
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C4
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-C5
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-N0
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nd
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nda
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P2
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P3
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P4
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P5
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-Q0
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qd
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qda
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC2
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-SC3
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-SC4
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-SC5
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-SN0
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-SNa
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNd
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNda
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP2
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP3
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP4
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP5
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-SQ0
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SQa
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQd
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQda
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C41
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C42
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na1
-    pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-BP4
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C1
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-C3
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C4
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-C5
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-N0
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nd
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nda
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P1
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P3
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P4
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P5
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-Q0
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qd
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qda
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC1
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-SC3
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-SC4
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-SC5
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-SN0
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-SNa
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNd
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNda
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP1
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP3
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP4
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP5
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-SQ0
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SQa
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQd
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQda
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C41
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C42
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na1
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na2
-    pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-BP4
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C2
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C3
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C4
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C5
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-N0
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nd
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nda
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-P1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P2
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P3
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P4
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P5
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Q0
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qd
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qda
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC11
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC2
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC3
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC4
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC5
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SN0
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNa
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNd
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNda
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SP1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP2
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP3
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP4
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP5
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQ0
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQa
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQd
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQda
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C41
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C42
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na2
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa1
-    pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-BP4
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C3
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C4
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C5
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-N0
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nd
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nda
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-P1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P3
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P4
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P5
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Q0
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qd
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qda
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC110
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC3
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC4
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC5
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SN0
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNa
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNd
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNda
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SP1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP3
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP4
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP5
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQ0
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQa
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQd
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQda
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C41
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C42
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa1
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa2
-    pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC11
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-BP4
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C3
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C4
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C5
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-N0
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nd
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nda
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-P1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P3
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P4
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P5
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Q0
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qd
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qda
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC111
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC3
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC4
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC5
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SN0
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNa
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNd
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNda
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SP1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP3
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP4
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP5
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQ0
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQa
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQd
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQda
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C41
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C42
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa1
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa2
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC11
-    pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC110
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-BP4
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C3
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C4
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C5
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-N0
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nd
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nda
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-P1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P3
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P4
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P5
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Q0
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qd
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qda
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC112
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC3
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC4
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC5
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SN0
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNa
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNd
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNda
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SP1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP3
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP4
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP5
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQ0
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQa
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQd
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQda
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C41
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C42
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa1
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa2
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC11
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC110
-    pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC111
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-BP4
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C3
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C4
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C5
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-N0
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nd
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nda
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-P1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P3
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P4
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P5
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Q0
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qd
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qda
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC12
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC3
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC4
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC5
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SN0
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNa
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNd
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNda
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SP1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP3
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP4
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP5
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQ0
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQa
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQd
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQda
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C41
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C42
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa1
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa2
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC11
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC110
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC111
-    pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC112
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-BP4
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C3
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C4
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C5
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-N0
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nd
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nda
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-P1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P3
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P4
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P5
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Q0
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qd
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qda
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC13
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC3
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC4
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC5
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SN0
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNa
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNd
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNda
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SP1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP3
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP4
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP5
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQ0
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQa
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQd
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQda
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C41
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C42
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa1
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa2
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC11
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC110
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC111
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC112
-    pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC12
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-BP4
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C3
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C4
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C5
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-N0
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nd
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nda
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-P1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P3
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P4
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P5
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Q0
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qd
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qda
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC14
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC3
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC4
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC5
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SN0
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNa
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNd
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNda
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SP1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP3
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP4
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP5
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQ0
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQa
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQd
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQda
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C41
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C42
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa1
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa2
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC11
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC110
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC111
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC112
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC12
-    pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC13
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-BP4
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C3
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C4
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C5
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-N0
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nd
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nda
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-P1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P3
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P4
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P5
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Q0
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qd
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qda
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC15
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC3
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC4
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC5
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SN0
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNa
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNd
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNda
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SP1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP3
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP4
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP5
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQ0
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQa
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQd
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQda
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C41
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C42
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa1
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa2
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC11
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC110
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC111
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC112
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC12
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC13
-    pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC14
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-BP4
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C3
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C4
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C5
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-N0
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nd
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nda
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-P1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P3
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P4
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P5
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Q0
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qd
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qda
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC16
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC3
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC4
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC5
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SN0
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNa
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNd
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNda
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SP1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP3
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP4
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP5
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQ0
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQa
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQd
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQda
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C41
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C42
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa1
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa2
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC11
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC110
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC111
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC112
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC12
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC13
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC14
-    pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC15
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-BP4
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C3
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C4
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C5
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-N0
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nd
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nda
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-P1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P3
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P4
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P5
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Q0
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qd
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qda
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC17
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC3
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC4
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC5
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SN0
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNa
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNd
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNda
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SP1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP3
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP4
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP5
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQ0
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQa
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQd
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQda
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C41
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C42
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa1
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa2
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC11
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC110
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC111
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC112
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC12
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC13
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC14
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC15
-    pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC16
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-BP4
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C3
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C4
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C5
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-N0
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nd
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nda
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-P1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P3
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P4
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P5
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Q0
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qd
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qda
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC18
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC3
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC4
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC5
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SN0
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNa
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNd
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNda
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SP1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP3
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP4
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP5
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQ0
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQa
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQd
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQda
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C41
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C42
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa1
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa2
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC11
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC110
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC111
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC112
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC12
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC13
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC14
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC15
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC16
-    pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC17
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-BP4
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C3
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C4
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C5
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-N0
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nd
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nda
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-P1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P3
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P4
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P5
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Q0
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qd
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qda
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC19
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC3
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC4
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC5
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SN0
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNa
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNd
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNda
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SP1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP3
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP4
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP5
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQ0
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQa
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQd
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQda
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C41
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C42
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa1
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa2
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC11
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC110
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC111
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC112
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC12
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC13
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC14
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC15
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC16
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC17
-    pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC18
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-BP4
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C3
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C4
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C5
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-N0
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nd
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nda
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-P1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P3
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P4
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P5
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Q0
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qd
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qda
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC31
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC3
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC4
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC5
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SN0
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNa
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNd
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNda
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SP1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP3
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP4
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP5
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQ0
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQa
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQd
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQda
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C41
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C42
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa1
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa2
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC11
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC110
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC111
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC112
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC12
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC13
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC14
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC15
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC16
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC17
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC18
-    pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC19
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-BP4
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C3
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C4
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C5
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-N0
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nd
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nda
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-P1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P3
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P4
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P5
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Q0
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qd
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qda
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC32
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC3
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC4
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC5
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SN0
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNa
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNd
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNda
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SP1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP3
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP4
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP5
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQ0
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQa
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQd
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQda
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C41
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C42
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa1
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa2
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC11
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC110
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC111
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC112
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC12
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC13
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC14
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC15
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC16
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC17
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC18
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC19
-    pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC31
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-BP4
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C3
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C4
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C5
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-N0
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nd
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nda
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-P1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P3
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P4
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P5
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Q0
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qd
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qda
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC33
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC3
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC4
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC5
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SN0
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNa
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNd
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNda
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SP1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP3
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP4
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP5
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQ0
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQa
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQd
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQda
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C41
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C42
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa1
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa2
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC11
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC110
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC111
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC112
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC12
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC13
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC14
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC15
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC16
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC17
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC18
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC19
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC31
-    pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC32
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-BP4
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP11-C1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP11-C2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C3
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C4
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C5
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-N0
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nd
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nda
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P3
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P4
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP11-P5
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-Q0
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qd
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qda
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP11-SC2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC3
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC4
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC5
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SN0
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNa
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNd
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNda
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP11
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP3
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP4
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP11-SP5
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SQ0
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQa
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQd
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQda
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C41
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C42
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa1
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa2
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC11
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC110
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC111
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC112
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC12
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC13
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC14
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC15
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC16
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC17
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC18
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC19
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC31
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC32
-    pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC33
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-BP4
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP12-C1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP12-C2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C3
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C4
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C5
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-N0
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nd
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nda
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P3
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P4
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP12-P5
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-Q0
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qd
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qda
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP12-SC2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC3
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC4
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC5
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SN0
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNa
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNd
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNda
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP12
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP3
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP4
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP12-SP5
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SQ0
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQa
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQd
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQda
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C41
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C42
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa1
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa2
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC11
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC110
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC111
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC112
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC12
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC13
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC14
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC15
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC16
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC17
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC18
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC19
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC31
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC32
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC33
-    pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP11
-  } # end of nonbonded parameters
-
-  write_once("In Settings") {
-    # ----- Bonds -----
-    bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1
-    bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3
-    bond_coeff @bond:C1-C4 harmonic 1.493787 4.700000 # C1-C4
-    bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na
-    bond_coeff @bond:C1-Na1 harmonic 1.493787 4.700000 # C1-Na1
-    bond_coeff @bond:C1-Na2 harmonic 1.493787 4.700000 # C1-Na2
-    bond_coeff @bond:C1-P5 harmonic 1.493787 4.700000 # C1-P5
-    bond_coeff @bond:C2-C4 harmonic 1.493787 4.700000 # C2-C4
-    bond_coeff @bond:C3-P1 harmonic 1.493787 4.700000 # C3-P1
-    bond_coeff @bond:C4-C4 harmonic 1.493787 4.700000 # C4-C4
-    bond_coeff @bond:C4-Na harmonic 1.493787 4.700000 # C4-Na
-    bond_coeff @bond:Na-Na harmonic 1.493787 3.700000 # Na-Na
-    bond_coeff @bond:Na-Na1 harmonic 1.493787 3.700000 # Na-Na1
-    bond_coeff @bond:Na-Na2 harmonic 1.493787 3.700000 # Na-Na2
-    bond_coeff @bond:Na-Qa harmonic 1.493787 4.700000 # Na-Qa
-    bond_coeff @bond:Na-Qa1 harmonic 1.493787 3.700000 # Na-Qa1
-    bond_coeff @bond:Na-Qa2 harmonic 1.493787 3.700000 # Na-Qa2
-    bond_coeff @bond:Na1-Qa harmonic 1.493787 3.700000 # Na1-Qa
-    bond_coeff @bond:Na2-Qa harmonic 1.493787 3.700000 # Na2-Qa
-    bond_coeff @bond:P1-P5 harmonic 1.493787 3.700000 # P1-P5
-    bond_coeff @bond:P4-Qa harmonic 1.493787 3.700000 # P4-Qa
-    bond_coeff @bond:P5-Qa harmonic 1.493787 4.700000 # P5-Qa
-    bond_coeff @bond:P5-Qa1 harmonic 1.493787 3.700000 # P5-Qa1
-    bond_coeff @bond:P5-Qa2 harmonic 1.493787 3.700000 # P5-Qa2
-    bond_coeff @bond:Q0-Qa harmonic 1.493787 4.700000 # Q0-Qa
-    bond_coeff @bond:Qa-Qd harmonic 1.493787 4.700000 # Qa-Qd
-    bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1
-    bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3
-    bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na
-    bond_coeff @bond:C1-SC12 harmonic 1.493787 4.250000 # C1-SC12
-    bond_coeff @bond:C1-SC17 harmonic 1.493787 4.250000 # C1-SC17
-    bond_coeff @bond:Na-SC1 harmonic 1.493787 4.700000 # Na-SC1
-    bond_coeff @bond:Qa-SC111 harmonic 1.493787 4.250000 # Qa-SC111
-    bond_coeff @bond:SC1-SC11 harmonic 23.900600 3.410000 # SC1-SC11
-    bond_coeff @bond:SC1-SC13 harmonic 23.900600 2.030000 # SC1-SC13
-    bond_coeff @bond:SC1-SC15 harmonic 23.900600 2.420000 # SC1-SC15
-    bond_coeff @bond:SC1-SC16 harmonic 23.900600 2.940000 # SC1-SC16
-    bond_coeff @bond:SC1-SC17 harmonic 23.900600 4.060000 # SC1-SC17
-    bond_coeff @bond:SC1-SC18 harmonic 23.900600 2.030000 # SC1-SC18
-    bond_coeff @bond:SC1-SC3 harmonic 23.900600 2.600000 # SC1-SC3
-    bond_coeff @bond:SC1-SC32 harmonic 23.900600 3.460000 # SC1-SC32
-    bond_coeff @bond:SC1-SP1 harmonic 23.900600 2.420000 # SC1-SP1
-    bond_coeff @bond:SC11-SC12 harmonic 23.900600 5.440000 # SC11-SC12
-    bond_coeff @bond:SC11-SC13 harmonic 23.900600 2.130000 # SC11-SC13
-    bond_coeff @bond:SC11-SC14 harmonic 23.900600 2.940000 # SC11-SC14
-    bond_coeff @bond:SC11-SC31 harmonic 23.900600 2.720000 # SC11-SC31
-    bond_coeff @bond:SC11-SP1 harmonic 23.900600 6.040000 # SC11-SP1
-    bond_coeff @bond:SC110-SC3 harmonic 23.900600 2.600000 # SC110-SC3
-    bond_coeff @bond:SC110-SP1 harmonic 23.900600 2.420000 # SC110-SP1
-    bond_coeff @bond:SC110-SP11 harmonic 23.900600 3.410000 # SC110-SP11
-    bond_coeff @bond:SC111-SC112 harmonic 23.900600 3.680000 # SC111-SC112
-    bond_coeff @bond:SC111-SP11 harmonic 23.900600 5.440000 # SC111-SP11
-    bond_coeff @bond:SC111-SP12 harmonic 23.900600 4.060000 # SC111-SP12
-    bond_coeff @bond:SC112-SP1 harmonic 23.900600 2.030000 # SC112-SP1
-    bond_coeff @bond:SC112-SP11 harmonic 23.900600 2.130000 # SC112-SP11
-    bond_coeff @bond:SC12-SC13 harmonic 23.900600 3.680000 # SC12-SC13
-    bond_coeff @bond:SC12-SC14 harmonic 23.900600 4.060000 # SC12-SC14
-    bond_coeff @bond:SC14-SC31 harmonic 23.900600 3.460000 # SC14-SC31
-    bond_coeff @bond:SC15-SC16 harmonic 23.900600 3.410000 # SC15-SC16
-    bond_coeff @bond:SC15-SC3 harmonic 23.900600 2.600000 # SC15-SC3
-    bond_coeff @bond:SC16-SC17 harmonic 23.900600 5.440000 # SC16-SC17
-    bond_coeff @bond:SC16-SC18 harmonic 23.900600 2.130000 # SC16-SC18
-    bond_coeff @bond:SC16-SC19 harmonic 23.900600 6.040000 # SC16-SC19
-    bond_coeff @bond:SC16-SC32 harmonic 23.900600 2.720000 # SC16-SC32
-    bond_coeff @bond:SC17-SC18 harmonic 23.900600 3.680000 # SC17-SC18
-    bond_coeff @bond:SC19-SC32 harmonic 23.900600 4.930000 # SC19-SC32
-    bond_coeff @bond:SC31-SP1 harmonic 23.900600 4.930000 # SC31-SP1
-    bond_coeff @bond:SC33-SP1 harmonic 23.900600 4.930000 # SC33-SP1
-    bond_coeff @bond:SC33-SP11 harmonic 23.900600 2.720000 # SC33-SP11
-    bond_coeff @bond:SC33-SP12 harmonic 23.900600 3.460000 # SC33-SP12
-    bond_coeff @bond:SP1-SP11 harmonic 23.900600 6.040000 # SP1-SP11
-    bond_coeff @bond:SP11-SP12 harmonic 23.900600 2.940000 # SP11-SP12
-  }
-
-  write_once("Data Bonds By Type") {
-    @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i*
-    @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i*
-    @bond:C1-C4 @atom:*_bC1_a*_d*_i* @atom:*_bC4_a*_d*_i*
-    @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i*
-    @bond:C1-Na1 @atom:*_bC1_a*_d*_i* @atom:*_bNa1_a*_d*_i*
-    @bond:C1-Na2 @atom:*_bC1_a*_d*_i* @atom:*_bNa2_a*_d*_i*
-    @bond:C1-P5 @atom:*_bC1_a*_d*_i* @atom:*_bP5_a*_d*_i*
-    @bond:C2-C4 @atom:*_bC2_a*_d*_i* @atom:*_bC4_a*_d*_i*
-    @bond:C3-P1 @atom:*_bC3_a*_d*_i* @atom:*_bP1_a*_d*_i*
-    @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i*
-    @bond:C4-Na @atom:*_bC4_a*_d*_i* @atom:*_bNa_a*_d*_i*
-    @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i*
-    @bond:Na-Na1 @atom:*_bNa_a*_d*_i* @atom:*_bNa1_a*_d*_i*
-    @bond:Na-Na2 @atom:*_bNa_a*_d*_i* @atom:*_bNa2_a*_d*_i*
-    @bond:Na-Qa @atom:*_bNa_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:Na-Qa1 @atom:*_bNa_a*_d*_i* @atom:*_bQa1_a*_d*_i*
-    @bond:Na-Qa2 @atom:*_bNa_a*_d*_i* @atom:*_bQa2_a*_d*_i*
-    @bond:Na1-Qa @atom:*_bNa1_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:Na2-Qa @atom:*_bNa2_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:P1-P5 @atom:*_bP1_a*_d*_i* @atom:*_bP5_a*_d*_i*
-    @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:P5-Qa1 @atom:*_bP5_a*_d*_i* @atom:*_bQa1_a*_d*_i*
-    @bond:P5-Qa2 @atom:*_bP5_a*_d*_i* @atom:*_bQa2_a*_d*_i*
-    @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i*
-    @bond:Qa-Qd @atom:*_bQa_a*_d*_i* @atom:*_bQd_a*_d*_i*
-    @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i*
-    @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i*
-    @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i*
-    @bond:C1-SC12 @atom:*_bC1_a*_d*_i* @atom:*_bSC12_a*_d*_i*
-    @bond:C1-SC17 @atom:*_bC1_a*_d*_i* @atom:*_bSC17_a*_d*_i*
-    @bond:Na-SC1 @atom:*_bNa_a*_d*_i* @atom:*_bSC1_a*_d*_i*
-    @bond:Qa-SC111 @atom:*_bQa_a*_d*_i* @atom:*_bSC111_a*_d*_i*
-    @bond:SC1-SC11 @atom:*_bSC1_a*_d*_i* @atom:*_bSC11_a*_d*_i*
-    @bond:SC1-SC13 @atom:*_bSC1_a*_d*_i* @atom:*_bSC13_a*_d*_i*
-    @bond:SC1-SC15 @atom:*_bSC1_a*_d*_i* @atom:*_bSC15_a*_d*_i*
-    @bond:SC1-SC16 @atom:*_bSC1_a*_d*_i* @atom:*_bSC16_a*_d*_i*
-    @bond:SC1-SC17 @atom:*_bSC1_a*_d*_i* @atom:*_bSC17_a*_d*_i*
-    @bond:SC1-SC18 @atom:*_bSC1_a*_d*_i* @atom:*_bSC18_a*_d*_i*
-    @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i*
-    @bond:SC1-SC32 @atom:*_bSC1_a*_d*_i* @atom:*_bSC32_a*_d*_i*
-    @bond:SC1-SP1 @atom:*_bSC1_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC11-SC12 @atom:*_bSC11_a*_d*_i* @atom:*_bSC12_a*_d*_i*
-    @bond:SC11-SC13 @atom:*_bSC11_a*_d*_i* @atom:*_bSC13_a*_d*_i*
-    @bond:SC11-SC14 @atom:*_bSC11_a*_d*_i* @atom:*_bSC14_a*_d*_i*
-    @bond:SC11-SC31 @atom:*_bSC11_a*_d*_i* @atom:*_bSC31_a*_d*_i*
-    @bond:SC11-SP1 @atom:*_bSC11_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC110-SC3 @atom:*_bSC110_a*_d*_i* @atom:*_bSC3_a*_d*_i*
-    @bond:SC110-SP1 @atom:*_bSC110_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC110-SP11 @atom:*_bSC110_a*_d*_i* @atom:*_bSP11_a*_d*_i*
-    @bond:SC111-SC112 @atom:*_bSC111_a*_d*_i* @atom:*_bSC112_a*_d*_i*
-    @bond:SC111-SP11 @atom:*_bSC111_a*_d*_i* @atom:*_bSP11_a*_d*_i*
-    @bond:SC111-SP12 @atom:*_bSC111_a*_d*_i* @atom:*_bSP12_a*_d*_i*
-    @bond:SC112-SP1 @atom:*_bSC112_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC112-SP11 @atom:*_bSC112_a*_d*_i* @atom:*_bSP11_a*_d*_i*
-    @bond:SC12-SC13 @atom:*_bSC12_a*_d*_i* @atom:*_bSC13_a*_d*_i*
-    @bond:SC12-SC14 @atom:*_bSC12_a*_d*_i* @atom:*_bSC14_a*_d*_i*
-    @bond:SC14-SC31 @atom:*_bSC14_a*_d*_i* @atom:*_bSC31_a*_d*_i*
-    @bond:SC15-SC16 @atom:*_bSC15_a*_d*_i* @atom:*_bSC16_a*_d*_i*
-    @bond:SC15-SC3 @atom:*_bSC15_a*_d*_i* @atom:*_bSC3_a*_d*_i*
-    @bond:SC16-SC17 @atom:*_bSC16_a*_d*_i* @atom:*_bSC17_a*_d*_i*
-    @bond:SC16-SC18 @atom:*_bSC16_a*_d*_i* @atom:*_bSC18_a*_d*_i*
-    @bond:SC16-SC19 @atom:*_bSC16_a*_d*_i* @atom:*_bSC19_a*_d*_i*
-    @bond:SC16-SC32 @atom:*_bSC16_a*_d*_i* @atom:*_bSC32_a*_d*_i*
-    @bond:SC17-SC18 @atom:*_bSC17_a*_d*_i* @atom:*_bSC18_a*_d*_i*
-    @bond:SC19-SC32 @atom:*_bSC19_a*_d*_i* @atom:*_bSC32_a*_d*_i*
-    @bond:SC31-SP1 @atom:*_bSC31_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC33-SP1 @atom:*_bSC33_a*_d*_i* @atom:*_bSP1_a*_d*_i*
-    @bond:SC33-SP11 @atom:*_bSC33_a*_d*_i* @atom:*_bSP11_a*_d*_i*
-    @bond:SC33-SP12 @atom:*_bSC33_a*_d*_i* @atom:*_bSP12_a*_d*_i*
-    @bond:SP1-SP11 @atom:*_bSP1_a*_d*_i* @atom:*_bSP11_a*_d*_i*
-    @bond:SP11-SP12 @atom:*_bSP11_a*_d*_i* @atom:*_bSP12_a*_d*_i*
-  } # end of bonds
-
-  write_once("In Settings") {
-    # ----- Angles -----
-    angle_coeff @angle:C1-C1-C1 cosine/squared 2.987575 180.000000 # C1-C1-C1
-    angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3
-    angle_coeff @angle:C1-C1-Na cosine/squared 2.987575 180.000000 # C1-C1-Na
-    angle_coeff @angle:C1-C1-Na1 cosine/squared 2.987575 180.000000 # C1-C1-Na1
-    angle_coeff @angle:C1-C1-Na2 cosine/squared 2.987575 180.000000 # C1-C1-Na2
-    angle_coeff @angle:C1-C1-P5 cosine/squared 2.987575 180.000000 # C1-C1-P5
-    angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1
-    angle_coeff @angle:C1-C3-P1 cosine/squared 5.377635 180.000000 # C1-C3-P1
-    angle_coeff @angle:C1-C4-C41 cosine/squared 5.377635 120.000000 # C1-C4-C41
-    angle_coeff @angle:C1-C4-C42 cosine/squared 5.377635 120.000000 # C1-C4-C42
-    angle_coeff @angle:C1-C41-C4 cosine/squared 1.195030 100.000000 # C1-C41-C4
-    angle_coeff @angle:C1-C42-C4 cosine/squared 1.195030 100.000000 # C1-C42-C4
-    angle_coeff @angle:C1-Na-Qa cosine/squared 2.987575 180.000000 # C1-Na-Qa
-    angle_coeff @angle:C1-Na-Qa1 cosine/squared 2.987575 180.000000 # C1-Na-Qa1
-    angle_coeff @angle:C1-Na-Qa2 cosine/squared 2.987575 180.000000 # C1-Na-Qa2
-    angle_coeff @angle:C1-Na1-Qa cosine/squared 2.987575 180.000000 # C1-Na1-Qa
-    angle_coeff @angle:C1-Na2-Qa cosine/squared 2.987575 180.000000 # C1-Na2-Qa
-    angle_coeff @angle:C1-P5-Qa cosine/squared 2.987575 180.000000 # C1-P5-Qa
-    angle_coeff @angle:C2-C4-C4 cosine/squared 5.377635 120.000000 # C2-C4-C4
-    angle_coeff @angle:C4-C4-C4 cosine/squared 1.195030 100.000000 # C4-C4-C4
-    angle_coeff @angle:C4-C4-Na cosine/squared 1.195030 100.000000 # C4-C4-Na
-    angle_coeff @angle:C4-Na-Qa cosine/squared 2.987575 180.000000 # C4-Na-Qa
-    angle_coeff @angle:C41-C1-Na cosine/squared 2.987575 180.000000 # C41-C1-Na
-    angle_coeff @angle:C42-C1-Na cosine/squared 2.987575 180.000000 # C42-C1-Na
-    angle_coeff @angle:Na-Na-Qa cosine/squared 2.987575 120.000000 # Na-Na-Qa
-    angle_coeff @angle:Na-Na-Qa1 cosine/squared 2.987575 120.000000 # Na-Na-Qa1
-    angle_coeff @angle:Na-Na-Qa2 cosine/squared 2.987575 120.000000 # Na-Na-Qa2
-    angle_coeff @angle:Na-Na1-Qa cosine/squared 2.987575 120.000000 # Na-Na1-Qa
-    angle_coeff @angle:Na-Na2-Qa cosine/squared 2.987575 120.000000 # Na-Na2-Qa
-    angle_coeff @angle:P1-P5-Qa cosine/squared 2.987575 120.000000 # P1-P5-Qa
-    angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3
-    angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1
-    angle_coeff @angle:C1-Na-SC19 cosine/squared 2.987575 180.000000 # C1-Na-SC19
-    angle_coeff @angle:C1-SC12-SC11 cosine/squared 2.987575 180.000000 # C1-SC12-SC11
-    angle_coeff @angle:C1-SC17-SC16 cosine/squared 2.987575 180.000000 # C1-SC17-SC16
-    angle_coeff @angle:C3-C1-Na cosine/squared 2.987575 180.000000 # C3-C1-Na
-    angle_coeff @angle:Qa-SC111-SP11 cosine/squared 2.987575 180.000000 # Qa-SC111-SP11
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i*
-    @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i*
-    @angle:C1-C1-Na @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i*
-    @angle:C1-C1-Na1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i*
-    @angle:C1-C1-Na2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i*
-    @angle:C1-C1-P5 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i*
-    @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i*
-    @angle:C1-C3-P1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aP1_d*_i*
-    @angle:C1-C4-C41 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC41_d*_i*
-    @angle:C1-C4-C42 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC42_d*_i*
-    @angle:C1-C41-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC41_d*_i* @atom:*_b*_aC4_d*_i*
-    @angle:C1-C42-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC42_d*_i* @atom:*_b*_aC4_d*_i*
-    @angle:C1-Na-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C1-Na-Qa1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i*
-    @angle:C1-Na-Qa2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i*
-    @angle:C1-Na1-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C1-Na2-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C1-P5-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C2-C4-C4 @atom:*_b*_aC2_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i*
-    @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i*
-    @angle:C4-C4-Na @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i*
-    @angle:C4-Na-Qa @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C41-C1-Na @atom:*_b*_aC41_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i*
-    @angle:C42-C1-Na @atom:*_b*_aC42_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i*
-    @angle:Na-Na-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:Na-Na-Qa1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i*
-    @angle:Na-Na-Qa2 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i*
-    @angle:Na-Na1-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:Na-Na2-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:P1-P5-Qa @atom:*_b*_aP1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i*
-    @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i*
-    @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i*
-    @angle:C1-Na-SC19 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aSC19_d*_i*
-    @angle:C1-SC12-SC11 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC12_d*_i* @atom:*_b*_aSC11_d*_i*
-    @angle:C1-SC17-SC16 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC17_d*_i* @atom:*_b*_aSC16_d*_i*
-    @angle:C3-C1-Na @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i*
-    @angle:Qa-SC111-SP11 @atom:*_b*_aQa_d*_i* @atom:*_b*_aSC111_d*_i* @atom:*_b*_aSP11_d*_i*
-  } # end of angles
-
-  write_once("In Init") {
-    # Warning: This is a very generic "In Init" section, further
-    # modification prior to any simulation is extremely likely
-    units real
-    atom_style full
-    bond_style hybrid harmonic
-    angle_style hybrid cosine/squared
-    pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000
-    special_bonds lj/coul 0.0 0.0 0.0
-  } # end init
-
-} # MARTINI
-
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt
deleted file mode 100644
index 2e20697a43..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt
+++ /dev/null
@@ -1,42 +0,0 @@
-The files in this directory are used to create the "martini.lt" file
-(containing MARTINI force field parameters for moltemplate).
-These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld.
-The original MARTINI files are distributed at http://cgmartini.nl
-
-Conversion from EMC (.PRM) format to moltemplate (.LT) format was 
-done using the "emcprm2lt.py" script written by David Stelter.
-Here is an example how to use the emcprm2lt.py script:
-
-emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini
-
-This will generate a file named "martini.lt" which (in this example)
-only includes the force field parameters for lipids and cholestrol.
-Later you can define new molecules in moltemplate using:
-
-import "martini.lt"
-NewMolecule inherits MARTINI {
-  write("Data Atoms") {...atom coordinates and types go here...}
-  write("Data Bond List") {...list of bonds goes here...}
-}
-
-See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details.
-
-(Note: The rigid bond constraints used for cholesterol in the original MARTINI
- model for cholesterol have been replaced by stiff but flexible bonds.
- There is a trade-off between increasing the stiffness of the bonds
- and using larger time steps.  To alter the stiffness of the bonds
- edit the "ITEM	BOND" section of the "cholesterol.prm", edit the "k"
- parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.)
-
----- Credits: ----
-emcprm2lt.py was written by David Stelter
-EMC was written by Pieter J. in 't Veld
-MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl)
-
----- additional citation request ----
-
-Since we borrowed force field parameters from files distributed with EMC,
-if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm
deleted file mode 100644
index 844fafe100..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm
+++ /dev/null
@@ -1,164 +0,0 @@
-#
-#  Martini interaction parameters using martini.30634.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	2011
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-P51	72	P5	2	0	polar
-P52	72	P5	2	0	polar
-P53	72	P5	2	0	polar
-P54	72	P5	2	0	polar
-P55	72	P5	2	0	polar
-P56	72	P5	2	0	polar
-P57	72	P5	2	0	polar
-P58	72	P5	2	0	polar
-P59	72	P5	2	0	polar
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-P51	P5	P51	P51	P51	P51
-P52	P5	P52	P52	P52	P52
-P53	P5	P53	P53	P53	P53
-P54	P5	P54	P54	P54	P54
-P55	P5	P55	P55	P55	P55
-P56	P5	P56	P56	P56	P56
-P57	P5	P57	P57	P57	P57
-P58	P5	P58	P58	P58	P58
-P59	P5	P59	P59	P59	P59
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-AC1	P5	7500	0.33
-AC1	P51	20000	0.31
-AC2	P5	20000	0.265
-AC2	P53	7500	0.3
-C3	P1	5000	0.28
-C3	P5	5000	0.33
-C3	Qd	5000	0.28
-C5	P5	7500	0.31
-C5	P52	2500	0.4
-N0	P4	5000	0.34
-N0	P5	5000	0.33
-N0	Qd	5000	0.34
-P1	P5	5000	0.4
-P1	P55	20000	0.26
-P1	P56	7500	0.25
-P3	P5	7500	0.32
-P4	P5	5000	0.4
-P5	P5	5000	0.32
-P5	Qa	7500	0.32
-P5	SC4	7500	0.32
-P54	Qa	5000	0.4
-P57	SC4	7500	0.31
-P58	SC4	5000	0.32
-P59	SC4	5000	0.3
-SC4	SC4	20000	0.27
-SC4	SP1	20000	0.27
-SP1	SP1	20000	0.27
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-P1	C3	P5	25	180
-P4	N0	P5	25	180
-P5	C3	Qd	25	180
-P5	N0	Qd	25	180
-P5	SC4	SP1	50	150
-P57	SC4	SC4	50	150
-P58	SC4	SC4	50	150
-P58	SC4	SP1	50	150
-P59	SC4	SC4	50	90
-P59	SC4	SP1	50	210
-
-ITEM	END
-
-# Improper parameters
-
-ITEM	IMPROPER
-
-# type1	type2	type3	type4	k	psi0
-
-P5	SC4	SP1	SP1	50	0
-P57	SC4	SC4	SC4	50	0
-P58	SC4	SC4	SP1	50	0
-P59	SC4	SC4	SP1	50	0
-SC4	SC4	SC4	SP1	200	0
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-ALA	[P4]
-ARG	[P5][N0][Qd+1]
-ARG0	[P5][N0][P4]
-ASN	[P5][P5]
-ASP	[P5][Qa-1]
-ASP0	[P5][P3]
-CYS	[P5][C5]
-GLN	[P5][P4]
-GLU	[P54][Qa-1]
-GLU0	[P5][P1]
-GLY	[P5]
-HIS	[P5][SC4]1[SP1][SP1]1
-ILE	[P51][AC1]
-LEU	[P5][AC1]
-LYS	[P5][C3][Qd+1]
-LYS0	[P5][C3][P1]
-MET	[P52][C5]
-PHE	[P57][SC4]1[SC4][SC4]1
-PRO	[P53][AC2]
-SER	[P56][P1]
-THR	[P55][P1]
-TRP	[P59][SC4]1[SP1]2[SC4]1[SC4]2
-TYR	[P58][SC4]1[SC4][SP1]1
-VAL	[P5][AC2]
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm
deleted file mode 100644
index f9b4f7b8d0..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm
+++ /dev/null
@@ -1,198 +0,0 @@
-#
-#  Martini interaction parameters using martini.30636.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	2011
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-SC11	54	SC1	2	0	ring apolar
-SC110	54	SC1	2	0	ring apolar
-SC111	54	SC1	2	0	ring apolar
-SC112	54	SC1	2	0	ring apolar
-SC12	54	SC1	2	0	ring apolar
-SC13	54	SC1	2	0	ring apolar
-SC14	54	SC1	2	0	ring apolar
-SC15	54	SC1	2	0	ring apolar
-SC16	54	SC1	2	0	ring apolar
-SC17	54	SC1	2	0	ring apolar
-SC18	54	SC1	2	0	ring apolar
-SC19	54	SC1	2	0	ring apolar
-SC31	54	SC3	2	0	ring apolar
-SC32	54	SC3	2	0	ring apolar
-SC33	54	SC3	2	0	ring apolar
-SP11	54	SP1	2	0	ring polar
-SP12	54	SP1	2	0	ring polar
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-SC11	SC1	SC11	SC11	SC11	SC11
-SC110	SC1	SC110	SC110	SC110	SC110
-SC111	SC1	SC111	SC111	SC111	SC111
-SC112	SC1	SC112	SC112	SC112	SC112
-SC12	SC1	SC12	SC12	SC12	SC12
-SC13	SC1	SC13	SC13	SC13	SC13
-SC14	SC1	SC14	SC14	SC14	SC14
-SC15	SC1	SC15	SC15	SC15	SC15
-SC16	SC1	SC16	SC16	SC16	SC16
-SC17	SC1	SC17	SC17	SC17	SC17
-SC18	SC1	SC18	SC18	SC18	SC18
-SC19	SC1	SC19	SC19	SC19	SC19
-SC31	SC3	SC31	SC31	SC31	SC31
-SC32	SC3	SC32	SC32	SC32	SC32
-SC33	SC3	SC33	SC33	SC33	SC33
-SP11	SP1	SP11	SP11	SP11	SP11
-SP12	SP1	SP12	SP12	SP12	SP12
-
-ITEM	END
-
-# Bond parameters
-# To change the bond stiffness, edit the "k" parameter
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-C1	C1	1250	0.47
-C1	C3	1250	0.47
-C1	Na	1250	0.47
-C1	SC12	1250	0.425
-C1	SC17	1250	0.425
-Na	SC1	1250	0.47
-Qa	SC111	1250	0.425
-SC1	SC11	20000	0.341
-SC1	SC13	20000	0.203
-SC1	SC15	20000	0.242
-SC1	SC16	20000	0.294
-SC1	SC17	20000	0.406
-SC1	SC18	20000	0.203
-SC1	SC3	20000	0.26
-SC1	SC32	20000	0.346
-SC1	SP1	20000	0.242
-SC11	SC12	20000	0.544
-SC11	SC13	20000	0.213
-SC11	SC14	20000	0.294
-SC11	SC31	20000	0.272
-SC11	SP1	20000	0.604
-SC110	SC3	20000	0.26
-SC110	SP1	20000	0.242
-SC110	SP11	20000	0.341
-SC111	SC112	20000	0.368
-SC111	SP11	20000	0.544
-SC111	SP12	20000	0.406
-SC112	SP1	20000	0.203
-SC112	SP11	20000	0.213
-SC12	SC13	20000	0.368
-SC12	SC14	20000	0.406
-SC14	SC31	20000	0.346
-SC15	SC16	20000	0.341
-SC15	SC3	20000	0.26
-SC16	SC17	20000	0.544
-SC16	SC18	20000	0.213
-SC16	SC19	20000	0.604
-SC16	SC32	20000	0.272
-SC17	SC18	20000	0.368
-SC19	SC32	20000	0.493
-SC31	SP1	20000	0.493
-SC33	SP1	20000	0.493
-SC33	SP11	20000	0.272
-SC33	SP12	20000	0.346
-SP1	SP11	20000	0.604
-SP11	SP12	20000	0.294
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-C1	C1	C3	25	180
-C1	C3	C1	45	120
-C1	Na	SC19	25	180
-C1	SC12	SC11	25	180
-C1	SC17	SC16	25	180
-C3	C1	Na	25	180
-Qa	SC111	SP11	25	180
-
-ITEM	END
-
-# Improper parameters
-
-ITEM	IMPROPER
-
-# type1	type2	type3	type4	k	psi0
-
-SC1	SC11	SC31	SP1	300	45
-SC1	SC11	SP1	SC31	300	-45
-SC11	SC12	SC14	SC31	100	0
-SC110	SC33	SP1	SP11	300	45
-SC110	SC33	SP11	SP1	300	-45
-SC112	SC111	SP11	SP12	300	-45
-SC112	SC111	SP12	SP11	300	45
-SC13	SC11	SC12	SC14	300	45
-SC13	SC11	SC14	SC12	300	-45
-SC15	SC16	SC19	SC32	300	-45
-SC15	SC16	SC32	SC19	300	45
-SC16	SC1	SC32	SC17	100	0
-SC18	SC1	SC16	SC17	300	45
-SC18	SC1	SC17	SC16	300	-45
-SC19	SC1	SC16	SC32	100	0
-SC19	SC1	SC17	SC32	100	0
-SC19	SC1	SC32	SC16	100	0
-SC31	SC11	SC14	SC12	100	0
-SC32	SC1	SC17	SC16	100	0
-SC33	SC111	SP11	SP12	100	0
-SP1	SC11	SC14	SC31	100	0
-SP1	SC11	SC31	SC14	100	0
-SP1	SC111	SC33	SP12	100	0
-SP1	SC12	SC31	SC14	100	0
-SP1	SC33	SP11	SP12	100	0
-SP1	SC33	SP12	SP11	100	0
-SP11	SC111	SP12	SC33	100	0
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-CHOA	[SP1]1[SC110]3[SC33]2[SP11]1[SC112]6[SP12]4[SC111]5[Qa-1]
-CHOL	[SP1]1[SC1]3[SC31]2[SC11]1[SC13]6[SC14]4[SC12]5[C1]
-CO	[SC19]1([SC15]3[SC32]2[SC16]1[SC18]6[SC1]4[SC17]5[C1])[Na][C1][C3][C1][C1]
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm
deleted file mode 100644
index 1139c421da..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm
+++ /dev/null
@@ -1,160 +0,0 @@
-#
-#  Martini interaction parameters using martini.30640.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	2011
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-C41	72	C4	2	0	apolar
-C42	72	C4	2	0	apolar
-Na1	72	Na	2	0	intermediate
-Na2	72	Na	2	0	intermediate
-Qa1	72	Qa	2	0	charged
-Qa2	72	Qa	2	0	charged
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-C41	C4	C4	C41	C41	C41
-C42	C4	C4	C42	C42	C42
-Na1	Na	Na1	Na1	Na1	Na1
-Na2	Na	Na2	Na2	Na2	Na2
-Qa1	Qa	Qa1	Qa1	Qa1	Qa1
-Qa2	Qa	Qa2	Qa2	Qa2	Qa2
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-C1	C1	1250	0.47
-C1	C3	1250	0.47
-C1	C4	1250	0.47
-C1	Na	1250	0.47
-C1	Na1	1250	0.47
-C1	Na2	1250	0.47
-C1	P5	1250	0.47
-C2	C4	1250	0.47
-C3	P1	1250	0.47
-C4	C4	1250	0.47
-C4	Na	1250	0.47
-Na	Na	1250	0.37
-Na	Na1	1250	0.37
-Na	Na2	1250	0.37
-Na	Qa	1250	0.47
-Na	Qa1	1250	0.37
-Na	Qa2	1250	0.37
-Na1	Qa	1250	0.37
-Na2	Qa	1250	0.37
-P1	P5	1250	0.37
-P4	Qa	1250	0.37
-P5	Qa	1250	0.47
-P5	Qa1	1250	0.37
-P5	Qa2	1250	0.37
-Q0	Qa	1250	0.47
-Qa	Qd	1250	0.47
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-C1	C1	C1	25	180
-C1	C1	C3	25	180
-C1	C1	Na	25	180
-C1	C1	Na1	25	180
-C1	C1	Na2	25	180
-C1	C1	P5	25	180
-C1	C3	C1	45	120
-C1	C3	P1	45	180
-C1	C4	C41	45	120
-C1	C4	C42	45	120
-C1	C41	C4	10	100
-C1	C42	C4	10	100
-C1	Na	Qa	25	180
-C1	Na	Qa1	25	180
-C1	Na	Qa2	25	180
-C1	Na1	Qa	25	180
-C1	Na2	Qa	25	180
-C1	P5	Qa	25	180
-C2	C4	C4	45	120
-C4	C4	C4	10	100
-C4	C4	Na	10	100
-C4	Na	Qa	25	180
-C41	C1	Na	25	180
-C42	C1	Na	25	180
-Na	Na	Qa	25	120
-Na	Na	Qa1	25	120
-Na	Na	Qa2	25	120
-Na	Na1	Qa	25	120
-Na	Na2	Qa	25	120
-P1	P5	Qa	25	120
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-BOLA	[Q0+1][Qa-1][Na][Na][C1][C1][C1][C1][C1][C1][C1][C1][Na][Na]([Qa-1][Q0+1])[C1][C1][C1][C1][C1][C1][C1][C1]
-BOLB	[Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1][C1][C1][C1][C1][Na]([Qa-1][Q0+1])[Na][C1][C1][C1][C1]
-DAPC	[Q0+1][Qa-1][Na]([Na][C4][C4][C4][C4][C2])[C4][C4][C4][C4][C2]
-DHPC	[Q0+1][Qa-1][Na]([Na][C1][C1])[C1][C1]
-DHPE	[Qd+1][Qa-1][Na]([Na][C1][C1])[C1][C1]
-DLPC	[Q0+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1]
-DLPE	[Qd+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1]
-DOPC	[Q0+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1]
-DOPE	[Qd+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1]
-DOPG	[P4][Qa-1][Na1]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1]
-DOPS	[P5][Qa1-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1]
-DPPC	[Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1]
-DPPE	[Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1]
-DSPC	[Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1]
-DSPE	[Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1]
-DUPC	[Q0+1][Qa-1][Na]([Na][C1][C42][C4][C1])[C1][C41][C4][C1]
-POPC	[Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1]
-POPE	[Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1]
-POPG	[P4][Qa-1][Na2]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1]
-POPS	[P5][Qa2-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1]
-PPCS	[Q0+1][Qa-1][P5]([P1][C3][C1][C1][C1])[C1][C1][C1][C1]
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm
deleted file mode 100644
index dc2c186764..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm
+++ /dev/null
@@ -1,852 +0,0 @@
-#
-#  Martini interaction parameters using martini.30642.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	V2.0
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	IGNORE
-TORSION	IGNORE
-IMPROP	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-BP4	72.0	BP4	2	0.000	big particle
-C1	72.0	C1	2	0.000	apolar
-C2	72.0	C2	2	0.000	apolar
-C3	72.0	C3	2	0.000	apolar
-C4	72.0	C4	2	0.000	apolar
-C5	72.0	C5	2	0.000	apolar
-N0	72.0	N0	2	0.000	intermediate
-Na	72.0	Na	2	0.000	intermediate
-Nd	72.0	Nd	2	0.000	intermediate
-Nda	72.0	Nda	2	0.000	intermediate
-P1	72.0	P1	2	0.000	polar
-P2	72.0	P2	2	0.000	polar
-P3	72.0	P3	2	0.000	polar
-P4	72.0	P4	2	0.000	polar
-P5	72.0	P5	2	0.000	polar
-Q0	72.0	Q0	2	0.000	charged
-Qa	72.0	Qa	2	0.000	charged
-Qd	72.0	Qd	2	0.000	charged
-Qda	72.0	Qda	2	0.000	charged
-SC1	54.0	SC1	2	0.000	ring apolar
-SC2	54.0	SC2	2	0.000	ring apolar
-SC3	54.0	SC3	2	0.000	ring apolar
-SC4	54.0	SC4	2	0.000	ring apolar
-SC5	54.0	SC5	2	0.000	ring apolar
-SN0	54.0	SN0	2	0.000	ring intermediate
-SNa	54.0	SNa	2	0.000	ring intermediate
-SNd	54.0	SNd	2	0.000	ring intermediate
-SNda	54.0	SNda	2	0.000	ring intermediate
-SP1	54.0	SP1	2	0.000	ring polar
-SP2	54.0	SP2	2	0.000	ring polar
-SP3	54.0	SP3	2	0.000	ring polar
-SP4	54.0	SP4	2	0.000	ring polar
-SP5	54.0	SP5	2	0.000	ring polar
-SQ0	54.0	SQ0	2	0.000	ring charged
-SQa	54.0	SQa	2	0.000	ring charged
-SQd	54.0	SQd	2	0.000	ring charged
-SQda	54.0	SQda	2	0.000	ring charged
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-BP4	BP4	BP4	BP4	BP4	BP4
-C1	C1	C1	C1	C1	C1
-C2	C2	C2	C2	C2	C2
-C3	C3	C3	C3	C3	C3
-C4	C4	C4	C4	C4	C4
-C5	C5	C5	C5	C5	C5
-N0	N0	N0	N0	N0	N0
-Na	Na	Na	Na	Na	Na
-Nd	Nd	Nd	Nd	Nd	Nd
-Nda	Nda	Nda	Nda	Nda	Nda
-P1	P1	P1	P1	P1	P1
-P2	P2	P2	P2	P2	P2
-P3	P3	P3	P3	P3	P3
-P4	P4	P4	P4	P4	P4
-P5	P5	P5	P5	P5	P5
-Q0	Q0	Q0	Q0	Q0	Q0
-Qa	Qa	Qa	Qa	Qa	Qa
-Qd	Qd	Qd	Qd	Qd	Qd
-Qda	Qda	Qda	Qda	Qda	Qda
-SC1	SC1	SC1	SC1	SC1	SC1
-SC2	SC2	SC2	SC2	SC2	SC2
-SC3	SC3	SC3	SC3	SC3	SC3
-SC4	SC4	SC4	SC4	SC4	SC4
-SC5	SC5	SC5	SC5	SC5	SC5
-SN0	SN0	SN0	SN0	SN0	SN0
-SNa	SNa	SNa	SNa	SNa	SNa
-SNd	SNd	SNd	SNd	SNd	SNd
-SNda	SNda	SNda	SNda	SNda	SNda
-SP1	SP1	SP1	SP1	SP1	SP1
-SP2	SP2	SP2	SP2	SP2	SP2
-SP3	SP3	SP3	SP3	SP3	SP3
-SP4	SP4	SP4	SP4	SP4	SP4
-SP5	SP5	SP5	SP5	SP5	SP5
-SQ0	SQ0	SQ0	SQ0	SQ0	SQ0
-SQa	SQa	SQa	SQa	SQa	SQa
-SQd	SQd	SQd	SQd	SQd	SQd
-SQda	SQda	SQda	SQda	SQda	SQda
-
-ITEM	END
-
-# Nonbonded parameters
-
-ITEM	NONBOND
-
-# type1	type2	sigma	epsilon
-
-BP4	BP4	0.47	5
-BP4	C1	0.47	2
-BP4	C2	0.47	2.3
-BP4	C3	0.47	2.7
-BP4	C4	0.47	2.7
-BP4	C5	0.47	3.1
-BP4	N0	0.47	3.5
-BP4	Na	0.47	4
-BP4	Nd	0.47	4
-BP4	Nda	0.47	4
-BP4	P1	0.47	4.5
-BP4	P2	0.47	4.5
-BP4	P3	0.47	5
-BP4	P4	0.57	5.6
-BP4	P5	0.47	5.6
-BP4	Q0	0.47	5.6
-BP4	Qa	0.47	5.6
-BP4	Qd	0.47	5.6
-BP4	Qda	0.47	5.6
-BP4	SC1	0.47	2
-BP4	SC2	0.47	2.3
-BP4	SC3	0.47	2.7
-BP4	SC4	0.47	2.7
-BP4	SC5	0.47	3.1
-BP4	SN0	0.47	3.5
-BP4	SNa	0.47	4
-BP4	SNd	0.47	4
-BP4	SNda	0.47	4
-BP4	SP1	0.47	4.5
-BP4	SP2	0.47	4.5
-BP4	SP3	0.47	5
-BP4	SP4	0.47	5
-BP4	SP5	0.47	5.6
-BP4	SQ0	0.47	5.6
-BP4	SQa	0.47	5.6
-BP4	SQd	0.47	5.6
-BP4	SQda	0.47	5.6
-C1	C1	0.47	3.5
-C1	C2	0.47	3.5
-C1	C3	0.47	3.5
-C1	C4	0.47	3.1
-C1	C5	0.47	3.1
-C1	N0	0.47	2.7
-C1	Na	0.47	2.7
-C1	Nd	0.47	2.7
-C1	Nda	0.47	2.7
-C1	P1	0.47	2.7
-C1	P2	0.47	2.3
-C1	P3	0.47	2.3
-C1	P4	0.47	2
-C1	P5	0.47	2
-C1	Q0	0.62	2
-C1	Qa	0.62	2
-C1	Qd	0.62	2
-C1	Qda	0.62	2
-C1	SC1	0.47	3.5
-C1	SC2	0.47	3.5
-C1	SC3	0.47	3.5
-C1	SC4	0.47	3.1
-C1	SC5	0.47	3.1
-C1	SN0	0.47	2.7
-C1	SNa	0.47	2.7
-C1	SNd	0.47	2.7
-C1	SNda	0.47	2.7
-C1	SP1	0.47	2.7
-C1	SP2	0.47	2.3
-C1	SP3	0.47	2.3
-C1	SP4	0.47	2
-C1	SP5	0.47	2
-C1	SQ0	0.62	2
-C1	SQa	0.62	2
-C1	SQd	0.62	2
-C1	SQda	0.62	2
-C2	C2	0.47	3.5
-C2	C3	0.47	3.5
-C2	C4	0.47	3.1
-C2	C5	0.47	3.1
-C2	N0	0.47	3.1
-C2	Na	0.47	2.7
-C2	Nd	0.47	2.7
-C2	Nda	0.47	2.7
-C2	P1	0.47	3.1
-C2	P2	0.47	2.7
-C2	P3	0.47	2.7
-C2	P4	0.47	2.3
-C2	P5	0.47	2.3
-C2	Q0	0.62	2
-C2	Qa	0.62	2
-C2	Qd	0.62	2
-C2	Qda	0.62	2
-C2	SC1	0.47	3.5
-C2	SC2	0.47	3.5
-C2	SC3	0.47	3.5
-C2	SC4	0.47	3.1
-C2	SC5	0.47	3.1
-C2	SN0	0.47	3.1
-C2	SNa	0.47	2.7
-C2	SNd	0.47	2.7
-C2	SNda	0.47	2.7
-C2	SP1	0.47	3.1
-C2	SP2	0.47	2.7
-C2	SP3	0.47	2.7
-C2	SP4	0.47	2.3
-C2	SP5	0.47	2.3
-C2	SQ0	0.62	2
-C2	SQa	0.62	2
-C2	SQd	0.62	2
-C2	SQda	0.62	2
-C3	C3	0.47	3.5
-C3	C4	0.47	3.5
-C3	C5	0.47	3.5
-C3	N0	0.47	3.5
-C3	Na	0.47	2.7
-C3	Nd	0.47	2.7
-C3	Nda	0.47	2.7
-C3	P1	0.47	3.5
-C3	P2	0.47	3.1
-C3	P3	0.47	3.1
-C3	P4	0.47	2.7
-C3	P5	0.47	2.7
-C3	Q0	0.47	2.3
-C3	Qa	0.47	2.3
-C3	Qd	0.47	2.3
-C3	Qda	0.47	2.3
-C3	SC1	0.47	3.5
-C3	SC2	0.47	3.5
-C3	SC3	0.47	3.5
-C3	SC4	0.47	3.5
-C3	SC5	0.47	3.5
-C3	SN0	0.47	3.5
-C3	SNa	0.47	2.7
-C3	SNd	0.47	2.7
-C3	SNda	0.47	2.7
-C3	SP1	0.47	3.5
-C3	SP2	0.47	3.1
-C3	SP3	0.47	3.1
-C3	SP4	0.47	2.7
-C3	SP5	0.47	2.7
-C3	SQ0	0.47	2.3
-C3	SQa	0.47	2.3
-C3	SQd	0.47	2.3
-C3	SQda	0.47	2.3
-C4	C4	0.47	3.5
-C4	C5	0.47	3.5
-C4	N0	0.47	3.5
-C4	Na	0.47	3.1
-C4	Nd	0.47	3.1
-C4	Nda	0.47	3.1
-C4	P1	0.47	3.5
-C4	P2	0.47	3.5
-C4	P3	0.47	3.1
-C4	P4	0.47	2.7
-C4	P5	0.47	2.7
-C4	Q0	0.47	2.7
-C4	Qa	0.47	2.7
-C4	Qd	0.47	2.7
-C4	Qda	0.47	2.7
-C4	SC1	0.47	3.1
-C4	SC2	0.47	3.1
-C4	SC3	0.47	3.5
-C4	SC4	0.47	3.5
-C4	SC5	0.47	3.5
-C4	SN0	0.47	3.5
-C4	SNa	0.47	3.1
-C4	SNd	0.47	3.1
-C4	SNda	0.47	3.1
-C4	SP1	0.47	3.5
-C4	SP2	0.47	3.5
-C4	SP3	0.47	3.1
-C4	SP4	0.47	2.7
-C4	SP5	0.47	2.7
-C4	SQ0	0.47	2.7
-C4	SQa	0.47	2.7
-C4	SQd	0.47	2.7
-C4	SQda	0.47	2.7
-C5	C5	0.47	3.5
-C5	N0	0.47	3.5
-C5	Na	0.47	3.5
-C5	Nd	0.47	3.5
-C5	Nda	0.47	3.5
-C5	P1	0.47	3.5
-C5	P2	0.47	3.5
-C5	P3	0.47	3.5
-C5	P4	0.47	3.1
-C5	P5	0.47	3.1
-C5	Q0	0.47	3.1
-C5	Qa	0.47	3.1
-C5	Qd	0.47	3.1
-C5	Qda	0.47	3.1
-C5	SC1	0.47	3.1
-C5	SC2	0.47	3.1
-C5	SC3	0.47	3.5
-C5	SC4	0.47	3.5
-C5	SC5	0.47	3.5
-C5	SN0	0.47	3.5
-C5	SNa	0.47	3.5
-C5	SNd	0.47	3.5
-C5	SNda	0.47	3.5
-C5	SP1	0.47	3.5
-C5	SP2	0.47	3.5
-C5	SP3	0.47	3.5
-C5	SP4	0.47	3.1
-C5	SP5	0.47	3.1
-C5	SQ0	0.47	3.1
-C5	SQa	0.47	3.1
-C5	SQd	0.47	3.1
-C5	SQda	0.47	3.1
-N0	N0	0.47	3.5
-N0	Na	0.47	3.5
-N0	Nd	0.47	3.5
-N0	Nda	0.47	3.5
-N0	P1	0.47	4
-N0	P2	0.47	4
-N0	P3	0.47	3.5
-N0	P4	0.47	3.5
-N0	P5	0.47	3.5
-N0	Q0	0.47	3.5
-N0	Qa	0.47	3.5
-N0	Qd	0.47	3.5
-N0	Qda	0.47	3.5
-N0	SC1	0.47	2.7
-N0	SC2	0.47	3.1
-N0	SC3	0.47	3.5
-N0	SC4	0.47	3.5
-N0	SC5	0.47	3.5
-N0	SN0	0.47	3.5
-N0	SNa	0.47	3.5
-N0	SNd	0.47	3.5
-N0	SNda	0.47	3.5
-N0	SP1	0.47	4
-N0	SP2	0.47	4
-N0	SP3	0.47	3.5
-N0	SP4	0.47	3.5
-N0	SP5	0.47	3.5
-N0	SQ0	0.47	3.5
-N0	SQa	0.47	3.5
-N0	SQd	0.47	3.5
-N0	SQda	0.47	3.5
-Na	Na	0.47	4
-Na	Nd	0.47	4.5
-Na	Nda	0.47	4.5
-Na	P1	0.47	4.5
-Na	P2	0.47	4.5
-Na	P3	0.47	4.5
-Na	P4	0.47	4
-Na	P5	0.47	5
-Na	Q0	0.47	4
-Na	Qa	0.47	4
-Na	Qd	0.47	5
-Na	Qda	0.47	5
-Na	SC1	0.47	2.7
-Na	SC2	0.47	2.7
-Na	SC3	0.47	2.7
-Na	SC4	0.47	3.1
-Na	SC5	0.47	3.5
-Na	SN0	0.47	3.5
-Na	SNa	0.47	4
-Na	SNd	0.47	4.5
-Na	SNda	0.47	4.5
-Na	SP1	0.47	4.5
-Na	SP2	0.47	4.5
-Na	SP3	0.47	4.5
-Na	SP4	0.47	4
-Na	SP5	0.47	5
-Na	SQ0	0.47	4
-Na	SQa	0.47	4
-Na	SQd	0.47	5
-Na	SQda	0.47	5
-Nd	Nd	0.47	4
-Nd	Nda	0.47	4.5
-Nd	P1	0.47	4.5
-Nd	P2	0.47	4.5
-Nd	P3	0.47	4.5
-Nd	P4	0.47	4
-Nd	P5	0.47	5
-Nd	Q0	0.47	4
-Nd	Qa	0.47	5
-Nd	Qd	0.47	4
-Nd	Qda	0.47	5
-Nd	SC1	0.47	2.7
-Nd	SC2	0.47	2.7
-Nd	SC3	0.47	2.7
-Nd	SC4	0.47	3.1
-Nd	SC5	0.47	3.5
-Nd	SN0	0.47	3.5
-Nd	SNa	0.47	4.5
-Nd	SNd	0.47	4
-Nd	SNda	0.47	4.5
-Nd	SP1	0.47	4.5
-Nd	SP2	0.47	4.5
-Nd	SP3	0.47	4.5
-Nd	SP4	0.47	4
-Nd	SP5	0.47	5
-Nd	SQ0	0.47	4
-Nd	SQa	0.47	5
-Nd	SQd	0.47	4
-Nd	SQda	0.47	5
-Nda	Nda	0.47	4.5
-Nda	P1	0.47	4.5
-Nda	P2	0.47	4.5
-Nda	P3	0.47	4.5
-Nda	P4	0.47	4
-Nda	P5	0.47	5
-Nda	Q0	0.47	4
-Nda	Qa	0.47	5
-Nda	Qd	0.47	5
-Nda	Qda	0.47	5
-Nda	SC1	0.47	2.7
-Nda	SC2	0.47	2.7
-Nda	SC3	0.47	2.7
-Nda	SC4	0.47	3.1
-Nda	SC5	0.47	3.5
-Nda	SN0	0.47	3.5
-Nda	SNa	0.47	4.5
-Nda	SNd	0.47	4.5
-Nda	SNda	0.47	4.5
-Nda	SP1	0.47	4.5
-Nda	SP2	0.47	4.5
-Nda	SP3	0.47	4.5
-Nda	SP4	0.47	4
-Nda	SP5	0.47	5
-Nda	SQ0	0.47	4
-Nda	SQa	0.47	5
-Nda	SQd	0.47	5
-Nda	SQda	0.47	5
-P1	P1	0.47	4.5
-P1	P2	0.47	4.5
-P1	P3	0.47	4.5
-P1	P4	0.47	4.5
-P1	P5	0.47	5.6
-P1	Q0	0.47	4
-P1	Qa	0.47	5
-P1	Qd	0.47	5
-P1	Qda	0.47	5
-P1	SC1	0.47	2.7
-P1	SC2	0.47	3.1
-P1	SC3	0.47	3.5
-P1	SC4	0.47	3.5
-P1	SC5	0.47	3.5
-P1	SN0	0.47	4
-P1	SNa	0.47	4.5
-P1	SNd	0.47	4.5
-P1	SNda	0.47	4.5
-P1	SP1	0.47	4.5
-P1	SP2	0.47	4.5
-P1	SP3	0.47	4.5
-P1	SP4	0.47	4.5
-P1	SP5	0.47	5.6
-P1	SQ0	0.47	4
-P1	SQa	0.47	5
-P1	SQd	0.47	5
-P1	SQda	0.47	5
-P2	P2	0.47	4.5
-P2	P3	0.47	4.5
-P2	P4	0.47	4.5
-P2	P5	0.47	5.6
-P2	Q0	0.47	4.5
-P2	Qa	0.47	5
-P2	Qd	0.47	5
-P2	Qda	0.47	5
-P2	SC1	0.47	2.3
-P2	SC2	0.47	2.7
-P2	SC3	0.47	3.1
-P2	SC4	0.47	3.5
-P2	SC5	0.47	3.5
-P2	SN0	0.47	4
-P2	SNa	0.47	4.5
-P2	SNd	0.47	4.5
-P2	SNda	0.47	4.5
-P2	SP1	0.47	4.5
-P2	SP2	0.47	4.5
-P2	SP3	0.47	4.5
-P2	SP4	0.47	4.5
-P2	SP5	0.47	5.6
-P2	SQ0	0.47	4.5
-P2	SQa	0.47	5
-P2	SQd	0.47	5
-P2	SQda	0.47	5
-P3	P3	0.47	5
-P3	P4	0.47	5
-P3	P5	0.47	5.6
-P3	Q0	0.47	5
-P3	Qa	0.47	5.6
-P3	Qd	0.47	5.6
-P3	Qda	0.47	5.6
-P3	SC1	0.47	2.3
-P3	SC2	0.47	2.7
-P3	SC3	0.47	3.1
-P3	SC4	0.47	3.1
-P3	SC5	0.47	3.5
-P3	SN0	0.47	3.5
-P3	SNa	0.47	4.5
-P3	SNd	0.47	4.5
-P3	SNda	0.47	4.5
-P3	SP1	0.47	4.5
-P3	SP2	0.47	4.5
-P3	SP3	0.47	5
-P3	SP4	0.47	5
-P3	SP5	0.47	5.6
-P3	SQ0	0.47	5
-P3	SQa	0.47	5.6
-P3	SQd	0.47	5.6
-P3	SQda	0.47	5.6
-P4	P4	0.47	5
-P4	P5	0.47	5.6
-P4	Q0	0.47	5.6
-P4	Qa	0.47	5.6
-P4	Qd	0.47	5.6
-P4	Qda	0.47	5.6
-P4	SC1	0.47	2
-P4	SC2	0.47	2.3
-P4	SC3	0.47	2.7
-P4	SC4	0.47	2.7
-P4	SC5	0.47	3.1
-P4	SN0	0.47	3.5
-P4	SNa	0.47	4
-P4	SNd	0.47	4
-P4	SNda	0.47	4
-P4	SP1	0.47	4.5
-P4	SP2	0.47	4.5
-P4	SP3	0.47	5
-P4	SP4	0.47	5
-P4	SP5	0.47	5.6
-P4	SQ0	0.47	5.6
-P4	SQa	0.47	5.6
-P4	SQd	0.47	5.6
-P4	SQda	0.47	5.6
-P5	P5	0.47	5.6
-P5	Q0	0.47	5
-P5	Qa	0.47	5.6
-P5	Qd	0.47	5.6
-P5	Qda	0.47	5.6
-P5	SC1	0.47	2
-P5	SC2	0.47	2.3
-P5	SC3	0.47	2.7
-P5	SC4	0.47	2.7
-P5	SC5	0.47	3.1
-P5	SN0	0.47	3.5
-P5	SNa	0.47	5
-P5	SNd	0.47	5
-P5	SNda	0.47	5
-P5	SP1	0.47	5.6
-P5	SP2	0.47	5.6
-P5	SP3	0.47	5.6
-P5	SP4	0.47	5.6
-P5	SP5	0.47	5.6
-P5	SQ0	0.47	5
-P5	SQa	0.47	5.6
-P5	SQd	0.47	5.6
-P5	SQda	0.47	5.6
-Q0	Q0	0.47	3.5
-Q0	Qa	0.47	4.5
-Q0	Qd	0.47	4.5
-Q0	Qda	0.47	4.5
-Q0	SC1	0.62	2
-Q0	SC2	0.62	2
-Q0	SC3	0.47	2.3
-Q0	SC4	0.47	2.7
-Q0	SC5	0.47	3.1
-Q0	SN0	0.47	3.5
-Q0	SNa	0.47	4
-Q0	SNd	0.47	4
-Q0	SNda	0.47	4
-Q0	SP1	0.47	4
-Q0	SP2	0.47	4.5
-Q0	SP3	0.47	5
-Q0	SP4	0.47	5.6
-Q0	SP5	0.47	5
-Q0	SQ0	0.47	3.5
-Q0	SQa	0.47	4.5
-Q0	SQd	0.47	4.5
-Q0	SQda	0.47	4.5
-Qa	Qa	0.47	5
-Qa	Qd	0.47	5.6
-Qa	Qda	0.47	5.6
-Qa	SC1	0.62	2
-Qa	SC2	0.62	2
-Qa	SC3	0.47	2.3
-Qa	SC4	0.47	2.7
-Qa	SC5	0.47	3.1
-Qa	SN0	0.47	3.5
-Qa	SNa	0.47	4
-Qa	SNd	0.47	5
-Qa	SNda	0.47	5
-Qa	SP1	0.47	5
-Qa	SP2	0.47	5
-Qa	SP3	0.47	5.6
-Qa	SP4	0.47	5.6
-Qa	SP5	0.47	5.6
-Qa	SQ0	0.47	4.5
-Qa	SQa	0.47	5
-Qa	SQd	0.47	5.6
-Qa	SQda	0.47	5.6
-Qd	Qd	0.47	5
-Qd	Qda	0.47	5.6
-Qd	SC1	0.62	2
-Qd	SC2	0.62	2
-Qd	SC3	0.47	2.3
-Qd	SC4	0.47	2.7
-Qd	SC5	0.47	3.1
-Qd	SN0	0.47	3.5
-Qd	SNa	0.47	5
-Qd	SNd	0.47	4
-Qd	SNda	0.47	5
-Qd	SP1	0.47	5
-Qd	SP2	0.47	5
-Qd	SP3	0.47	5.6
-Qd	SP4	0.47	5.6
-Qd	SP5	0.47	5.6
-Qd	SQ0	0.47	4.5
-Qd	SQa	0.47	5.6
-Qd	SQd	0.47	5
-Qd	SQda	0.47	5.6
-Qda	Qda	0.47	5.6
-Qda	SC1	0.62	2
-Qda	SC2	0.62	2
-Qda	SC3	0.47	2.3
-Qda	SC4	0.47	2.7
-Qda	SC5	0.47	3.1
-Qda	SN0	0.47	3.5
-Qda	SNa	0.47	5
-Qda	SNd	0.47	5
-Qda	SNda	0.47	5
-Qda	SP1	0.47	5
-Qda	SP2	0.47	5
-Qda	SP3	0.47	5.6
-Qda	SP4	0.47	5.6
-Qda	SP5	0.47	5.6
-Qda	SQ0	0.47	4.5
-Qda	SQa	0.47	5.6
-Qda	SQd	0.47	5.6
-Qda	SQda	0.47	5.6
-SC1	SC1	0.43	2.625
-SC1	SC2	0.43	2.625
-SC1	SC3	0.43	2.625
-SC1	SC4	0.43	2.325
-SC1	SC5	0.43	2.325
-SC1	SN0	0.43	2.025
-SC1	SNa	0.43	2.025
-SC1	SNd	0.43	2.025
-SC1	SNda	0.43	2.025
-SC1	SP1	0.43	2.025
-SC1	SP2	0.43	1.725
-SC1	SP3	0.43	1.725
-SC1	SP4	0.43	1.5
-SC1	SP5	0.43	1.5
-SC1	SQ0	0.62	2
-SC1	SQa	0.62	2
-SC1	SQd	0.62	2
-SC1	SQda	0.62	2
-SC2	SC2	0.43	2.625
-SC2	SC3	0.43	2.625
-SC2	SC4	0.43	2.325
-SC2	SC5	0.43	2.325
-SC2	SN0	0.43	2.325
-SC2	SNa	0.43	2.025
-SC2	SNd	0.43	2.025
-SC2	SNda	0.43	2.025
-SC2	SP1	0.43	2.325
-SC2	SP2	0.43	2.025
-SC2	SP3	0.43	2.025
-SC2	SP4	0.43	1.725
-SC2	SP5	0.43	1.725
-SC2	SQ0	0.62	2
-SC2	SQa	0.62	2
-SC2	SQd	0.62	2
-SC2	SQda	0.62	2
-SC3	SC3	0.43	2.625
-SC3	SC4	0.43	2.625
-SC3	SC5	0.43	2.625
-SC3	SN0	0.43	2.625
-SC3	SNa	0.43	2.025
-SC3	SNd	0.43	2.025
-SC3	SNda	0.43	2.025
-SC3	SP1	0.43	2.625
-SC3	SP2	0.43	2.325
-SC3	SP3	0.43	2.325
-SC3	SP4	0.43	2.025
-SC3	SP5	0.43	2.025
-SC3	SQ0	0.43	1.725
-SC3	SQa	0.43	1.725
-SC3	SQd	0.43	1.725
-SC3	SQda	0.43	1.725
-SC4	SC4	0.43	2.625
-SC4	SC5	0.43	2.625
-SC4	SN0	0.43	2.625
-SC4	SNa	0.43	2.325
-SC4	SNd	0.43	2.325
-SC4	SNda	0.43	2.325
-SC4	SP1	0.43	2.625
-SC4	SP2	0.43	2.625
-SC4	SP3	0.43	2.325
-SC4	SP4	0.43	2.025
-SC4	SP5	0.43	2.025
-SC4	SQ0	0.43	2.025
-SC4	SQa	0.43	2.025
-SC4	SQd	0.43	2.025
-SC4	SQda	0.43	2.025
-SC5	SC5	0.43	2.625
-SC5	SN0	0.43	2.625
-SC5	SNa	0.43	2.625
-SC5	SNd	0.43	2.625
-SC5	SNda	0.43	2.625
-SC5	SP1	0.43	2.625
-SC5	SP2	0.43	2.625
-SC5	SP3	0.43	2.625
-SC5	SP4	0.43	2.325
-SC5	SP5	0.43	2.325
-SC5	SQ0	0.43	2.325
-SC5	SQa	0.43	2.325
-SC5	SQd	0.43	2.325
-SC5	SQda	0.43	2.325
-SN0	SN0	0.43	2.625
-SN0	SNa	0.43	2.625
-SN0	SNd	0.43	2.625
-SN0	SNda	0.43	2.625
-SN0	SP1	0.43	3
-SN0	SP2	0.43	3
-SN0	SP3	0.43	2.625
-SN0	SP4	0.43	2.625
-SN0	SP5	0.43	2.625
-SN0	SQ0	0.43	2.625
-SN0	SQa	0.43	2.625
-SN0	SQd	0.43	2.625
-SN0	SQda	0.43	2.625
-SNa	SNa	0.43	3
-SNa	SNd	0.43	3.375
-SNa	SNda	0.43	3.375
-SNa	SP1	0.43	3.375
-SNa	SP2	0.43	3.375
-SNa	SP3	0.43	3.375
-SNa	SP4	0.43	3
-SNa	SP5	0.43	3.75
-SNa	SQ0	0.43	3
-SNa	SQa	0.43	3
-SNa	SQd	0.43	3.75
-SNa	SQda	0.43	3.75
-SNd	SNd	0.43	3
-SNd	SNda	0.43	3.375
-SNd	SP1	0.43	3.375
-SNd	SP2	0.43	3.375
-SNd	SP3	0.43	3.375
-SNd	SP4	0.43	3
-SNd	SP5	0.43	3.75
-SNd	SQ0	0.43	3
-SNd	SQa	0.43	3.75
-SNd	SQd	0.43	3
-SNd	SQda	0.43	3.75
-SNda	SNda	0.43	3.375
-SNda	SP1	0.43	3.375
-SNda	SP2	0.43	3.375
-SNda	SP3	0.43	3.375
-SNda	SP4	0.43	3
-SNda	SP5	0.43	3.75
-SNda	SQ0	0.43	3
-SNda	SQa	0.43	3.75
-SNda	SQd	0.43	3.75
-SNda	SQda	0.43	3.75
-SP1	SP1	0.43	3.375
-SP1	SP2	0.43	3.375
-SP1	SP3	0.43	3.375
-SP1	SP4	0.43	3.375
-SP1	SP5	0.43	4.2
-SP1	SQ0	0.43	3
-SP1	SQa	0.43	3.75
-SP1	SQd	0.43	3.75
-SP1	SQda	0.43	3.75
-SP2	SP2	0.43	3.375
-SP2	SP3	0.43	3.375
-SP2	SP4	0.43	3.375
-SP2	SP5	0.43	4.2
-SP2	SQ0	0.43	3.375
-SP2	SQa	0.43	3.75
-SP2	SQd	0.43	3.75
-SP2	SQda	0.43	3.75
-SP3	SP3	0.43	3.75
-SP3	SP4	0.43	3.75
-SP3	SP5	0.43	4.2
-SP3	SQ0	0.43	3.75
-SP3	SQa	0.43	4.2
-SP3	SQd	0.43	4.2
-SP3	SQda	0.43	4.2
-SP4	SP4	0.43	3.75
-SP4	SP5	0.43	4.2
-SP4	SQ0	0.43	4.2
-SP4	SQa	0.43	4.2
-SP4	SQd	0.43	4.2
-SP4	SQda	0.43	4.2
-SP5	SP5	0.43	4.2
-SP5	SQ0	0.43	3.75
-SP5	SQa	0.43	4.2
-SP5	SQd	0.43	4.2
-SP5	SQda	0.43	4.2
-SQ0	SQ0	0.43	2.625
-SQ0	SQa	0.43	3.375
-SQ0	SQd	0.43	3.375
-SQ0	SQda	0.43	3.375
-SQa	SQa	0.43	3.75
-SQa	SQd	0.43	4.2
-SQa	SQda	0.43	4.2
-SQd	SQd	0.43	3.75
-SQd	SQda	0.43	4.2
-SQda	SQda	0.43	4.2
-
-ITEM	END
-
-# Bond wildcard parameters
-
-ITEM	BOND_AUTO
-
-# type1	type2	k	l0
-
-*	*	1250	0.47
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-W	[P4]
-WF	[BP4]
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm
deleted file mode 100644
index eb039bde53..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm
+++ /dev/null
@@ -1,376 +0,0 @@
-#
-#  Martini interaction parameters using martini.30646.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	2011
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-SN01	54	SN0	2	0	ring intermediate
-SN010	54	SN0	2	0	ring intermediate
-SN011	54	SN0	2	0	ring intermediate
-SN012	54	SN0	2	0	ring intermediate
-SN013	54	SN0	2	0	ring intermediate
-SN014	54	SN0	2	0	ring intermediate
-SN015	54	SN0	2	0	ring intermediate
-SN016	54	SN0	2	0	ring intermediate
-SN017	54	SN0	2	0	ring intermediate
-SN018	54	SN0	2	0	ring intermediate
-SN019	54	SN0	2	0	ring intermediate
-SN02	54	SN0	2	0	ring intermediate
-SN020	54	SN0	2	0	ring intermediate
-SN021	54	SN0	2	0	ring intermediate
-SN022	54	SN0	2	0	ring intermediate
-SN023	54	SN0	2	0	ring intermediate
-SN024	54	SN0	2	0	ring intermediate
-SN025	54	SN0	2	0	ring intermediate
-SN026	54	SN0	2	0	ring intermediate
-SN027	54	SN0	2	0	ring intermediate
-SN028	54	SN0	2	0	ring intermediate
-SN029	54	SN0	2	0	ring intermediate
-SN03	54	SN0	2	0	ring intermediate
-SN030	54	SN0	2	0	ring intermediate
-SN031	54	SN0	2	0	ring intermediate
-SN032	54	SN0	2	0	ring intermediate
-SN033	54	SN0	2	0	ring intermediate
-SN034	54	SN0	2	0	ring intermediate
-SN035	54	SN0	2	0	ring intermediate
-SN036	54	SN0	2	0	ring intermediate
-SN037	54	SN0	2	0	ring intermediate
-SN038	54	SN0	2	0	ring intermediate
-SN039	54	SN0	2	0	ring intermediate
-SN04	54	SN0	2	0	ring intermediate
-SN040	54	SN0	2	0	ring intermediate
-SN041	54	SN0	2	0	ring intermediate
-SN042	54	SN0	2	0	ring intermediate
-SN043	54	SN0	2	0	ring intermediate
-SN044	54	SN0	2	0	ring intermediate
-SN045	54	SN0	2	0	ring intermediate
-SN046	54	SN0	2	0	ring intermediate
-SN047	54	SN0	2	0	ring intermediate
-SN048	54	SN0	2	0	ring intermediate
-SN049	54	SN0	2	0	ring intermediate
-SN05	54	SN0	2	0	ring intermediate
-SN050	54	SN0	2	0	ring intermediate
-SN051	54	SN0	2	0	ring intermediate
-SN052	54	SN0	2	0	ring intermediate
-SN053	54	SN0	2	0	ring intermediate
-SN054	54	SN0	2	0	ring intermediate
-SN055	54	SN0	2	0	ring intermediate
-SN056	54	SN0	2	0	ring intermediate
-SN057	54	SN0	2	0	ring intermediate
-SN058	54	SN0	2	0	ring intermediate
-SN059	54	SN0	2	0	ring intermediate
-SN06	54	SN0	2	0	ring intermediate
-SN060	54	SN0	2	0	ring intermediate
-SN061	54	SN0	2	0	ring intermediate
-SN062	54	SN0	2	0	ring intermediate
-SN063	54	SN0	2	0	ring intermediate
-SN064	54	SN0	2	0	ring intermediate
-SN065	54	SN0	2	0	ring intermediate
-SN066	54	SN0	2	0	ring intermediate
-SN067	54	SN0	2	0	ring intermediate
-SN068	54	SN0	2	0	ring intermediate
-SN069	54	SN0	2	0	ring intermediate
-SN07	54	SN0	2	0	ring intermediate
-SN070	54	SN0	2	0	ring intermediate
-SN071	54	SN0	2	0	ring intermediate
-SN072	54	SN0	2	0	ring intermediate
-SN073	54	SN0	2	0	ring intermediate
-SN074	54	SN0	2	0	ring intermediate
-SN08	54	SN0	2	0	ring intermediate
-SN09	54	SN0	2	0	ring intermediate
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-SN01	SN0	SN0	SN0	SN01	SN01
-SN010	SN0	SN0	SN0	SN010	SN010
-SN011	SN0	SN0	SN0	SN011	SN011
-SN012	SN0	SN0	SN0	SN012	SN012
-SN013	SN0	SN0	SN0	SN013	SN013
-SN014	SN0	SN0	SN0	SN014	SN014
-SN015	SN0	SN0	SN0	SN015	SN015
-SN016	SN0	SN0	SN0	SN016	SN016
-SN017	SN0	SN0	SN0	SN017	SN017
-SN018	SN0	SN0	SN0	SN018	SN018
-SN019	SN0	SN0	SN0	SN019	SN019
-SN02	SN0	SN0	SN0	SN02	SN02
-SN020	SN0	SN0	SN0	SN020	SN020
-SN021	SN0	SN0	SN0	SN021	SN021
-SN022	SN0	SN0	SN0	SN022	SN022
-SN023	SN0	SN0	SN0	SN023	SN023
-SN024	SN0	SN0	SN0	SN024	SN024
-SN025	SN0	SN0	SN0	SN025	SN025
-SN026	SN0	SN0	SN0	SN026	SN026
-SN027	SN0	SN0	SN0	SN027	SN027
-SN028	SN0	SN0	SN0	SN028	SN028
-SN029	SN0	SN0	SN0	SN029	SN029
-SN03	SN0	SN0	SN0	SN03	SN03
-SN030	SN0	SN0	SN0	SN030	SN030
-SN031	SN0	SN0	SN0	SN031	SN031
-SN032	SN0	SN0	SN032	SN032	SN032
-SN033	SN0	SN0	SN033	SN033	SN033
-SN034	SN0	SN0	SN034	SN034	SN034
-SN035	SN0	SN0	SN035	SN035	SN035
-SN036	SN0	SN0	SN036	SN036	SN036
-SN037	SN0	SN0	SN037	SN037	SN037
-SN038	SN0	SN0	SN038	SN038	SN038
-SN039	SN0	SN0	SN039	SN039	SN039
-SN04	SN0	SN0	SN0	SN04	SN04
-SN040	SN0	SN0	SN040	SN040	SN040
-SN041	SN0	SN0	SN041	SN041	SN041
-SN042	SN0	SN0	SN042	SN042	SN042
-SN043	SN0	SN0	SN043	SN043	SN043
-SN044	SN0	SN0	SN044	SN044	SN044
-SN045	SN0	SN0	SN045	SN045	SN045
-SN046	SN0	SN0	SN046	SN046	SN046
-SN047	SN0	SN0	SN047	SN047	SN047
-SN048	SN0	SN0	SN048	SN048	SN048
-SN049	SN0	SN0	SN049	SN049	SN049
-SN05	SN0	SN0	SN0	SN05	SN05
-SN050	SN0	SN0	SN050	SN050	SN050
-SN051	SN0	SN0	SN051	SN051	SN051
-SN052	SN0	SN0	SN052	SN052	SN052
-SN053	SN0	SN0	SN053	SN053	SN053
-SN054	SN0	SN0	SN054	SN054	SN054
-SN055	SN0	SN0	SN055	SN055	SN055
-SN056	SN0	SN0	SN056	SN056	SN056
-SN057	SN0	SN0	SN057	SN057	SN057
-SN058	SN0	SN0	SN058	SN058	SN058
-SN059	SN0	SN0	SN059	SN059	SN059
-SN06	SN0	SN0	SN0	SN06	SN06
-SN060	SN0	SN0	SN060	SN060	SN060
-SN061	SN0	SN0	SN061	SN061	SN061
-SN062	SN0	SN0	SN062	SN062	SN062
-SN063	SN0	SN0	SN063	SN063	SN063
-SN064	SN0	SN0	SN064	SN064	SN064
-SN065	SN0	SN0	SN065	SN065	SN065
-SN066	SN0	SN0	SN066	SN066	SN066
-SN067	SN0	SN0	SN067	SN067	SN067
-SN068	SN0	SN0	SN068	SN068	SN068
-SN069	SN0	SN0	SN069	SN069	SN069
-SN07	SN0	SN0	SN0	SN07	SN07
-SN070	SN0	SN0	SN070	SN070	SN070
-SN071	SN0	SN0	SN071	SN071	SN071
-SN072	SN0	SN0	SN072	SN072	SN072
-SN073	SN0	SN0	SN073	SN073	SN073
-SN074	SN0	SN0	SN074	SN074	SN074
-SN08	SN0	SN0	SN0	SN08	SN08
-SN09	SN0	SN0	SN0	SN09	SN09
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-C1	C1	1250	0.47
-C1	Na	1250	0.47
-N0	N0	1250	0.38
-N0	Nda	1250	0.5
-Na	Na	1250	0.37
-Na	Qa	1250	0.47
-Nda	Qd	1250	0.5
-P5	Qa	1250	0.47
-P5	SN0	17000	0.33
-SCY	STY	8000	0.27
-SN0	SN0	17000	0.33
-STY	STY	20000	0.27
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-C1	C1	C1	25	180
-C1	C1	Na	25	180
-C1	Na	Qa	25	180
-N0	N0	Nda	150	120
-N0	Nda	N0	150	180
-N0	Nda	Qd	150	180
-Na	Na	Qa	25	120
-Nda	N0	Nda	150	120
-P5	SN032	SN033	85	130
-SCY	STY	SCY	550	52
-SCY	STY	STY	100	136
-SN0	SN0	SN0	50	130
-SN0	SN0	SN074	85	130
-SN0	SN074	SN073	85	130
-SN032	SN033	SN034	85	130
-SN033	SN034	SN035	85	130
-SN034	SN035	SN036	85	130
-SN035	SN036	SN037	85	130
-SN036	SN037	SN038	85	130
-SN037	SN038	SN039	85	130
-SN038	SN039	SN040	85	130
-SN039	SN040	SN041	85	130
-SN040	SN041	SN042	85	130
-SN041	SN042	SN043	85	130
-SN042	SN043	SN044	85	130
-SN043	SN044	SN045	85	130
-SN044	SN045	SN046	85	130
-SN045	SN046	SN047	85	130
-SN046	SN047	SN048	85	130
-SN047	SN048	SN049	85	130
-SN048	SN049	SN050	85	130
-SN049	SN050	SN051	85	130
-SN050	SN051	SN052	85	130
-SN051	SN052	SN053	85	130
-SN052	SN053	SN054	85	130
-SN053	SN054	SN055	85	130
-SN054	SN055	SN056	85	130
-SN055	SN056	SN057	85	130
-SN056	SN057	SN058	85	130
-SN057	SN058	SN059	85	130
-SN058	SN059	SN060	85	130
-SN059	SN060	SN061	85	130
-SN060	SN061	SN062	85	130
-SN061	SN062	SN063	85	130
-SN062	SN063	SN064	85	130
-SN063	SN064	SN065	85	130
-SN064	SN065	SN066	85	130
-SN065	SN066	SN067	85	130
-SN066	SN067	SN068	85	130
-SN067	SN068	SN069	85	130
-SN068	SN069	SN070	85	130
-SN069	SN070	SN071	85	130
-SN070	SN071	SN072	85	130
-SN071	SN072	SN073	85	130
-SN072	SN073	SN074	85	130
-STY	SCY	STY	25	120
-
-ITEM	END
-
-# Torsion parameters
-
-ITEM	TORSION
-
-# type1	type2	type3	type4	k	n	delta	...
-
-SN0	SN0	SN0	SN0	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN0	SN0	SN031	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN0	SN01	SN02	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN0	SN031	SN030	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN0	SN074	SN073	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN01	SN02	SN03	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN031	SN030	SN029	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN0	SN074	SN073	SN072	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN01	SN02	SN03	SN04	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN010	SN011	SN012	SN013	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN010	SN09	SN08	SN07	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN011	SN010	SN09	SN08	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN011	SN012	SN013	SN014	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN012	SN011	SN010	SN09	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN012	SN013	SN014	SN015	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN013	SN014	SN015	SN016	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN014	SN015	SN016	SN017	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN015	SN016	SN017	SN018	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN016	SN017	SN018	SN019	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN017	SN018	SN019	SN020	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN018	SN019	SN020	SN021	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN019	SN020	SN021	SN022	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN02	SN03	SN04	SN05	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN020	SN021	SN022	SN023	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN021	SN022	SN023	SN024	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN022	SN023	SN024	SN025	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN023	SN024	SN025	SN026	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN024	SN025	SN026	SN027	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN025	SN026	SN027	SN028	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN026	SN027	SN028	SN029	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN027	SN028	SN029	SN030	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN028	SN029	SN030	SN031	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN03	SN04	SN05	SN06	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN032	SN033	SN034	SN035	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN033	SN034	SN035	SN036	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN034	SN035	SN036	SN037	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN035	SN036	SN037	SN038	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN036	SN037	SN038	SN039	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN037	SN038	SN039	SN040	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN038	SN039	SN040	SN041	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN039	SN040	SN041	SN042	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN04	SN05	SN06	SN07	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN040	SN041	SN042	SN043	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN041	SN042	SN043	SN044	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN042	SN043	SN044	SN045	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN043	SN044	SN045	SN046	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN044	SN045	SN046	SN047	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN045	SN046	SN047	SN048	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN046	SN047	SN048	SN049	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN047	SN048	SN049	SN050	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN048	SN049	SN050	SN051	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN049	SN050	SN051	SN052	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN05	SN06	SN07	SN08	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN050	SN051	SN052	SN053	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN051	SN052	SN053	SN054	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN052	SN053	SN054	SN055	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN053	SN054	SN055	SN056	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN054	SN055	SN056	SN057	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN055	SN056	SN057	SN058	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN056	SN057	SN058	SN059	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN057	SN058	SN059	SN060	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN058	SN059	SN060	SN061	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN059	SN060	SN061	SN062	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN06	SN07	SN08	SN09	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN060	SN061	SN062	SN063	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN061	SN062	SN063	SN064	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN062	SN063	SN064	SN065	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN063	SN064	SN065	SN066	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN064	SN065	SN066	SN067	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN065	SN066	SN067	SN068	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN066	SN067	SN068	SN069	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN067	SN068	SN069	SN070	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN068	SN069	SN070	SN071	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN069	SN070	SN071	SN072	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN070	SN071	SN072	SN073	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-SN071	SN072	SN073	SN074	1.96	1	180	0.18	2	0	0.33	3	0	0.12	4	0
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-DEN	[N0]([N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1]
-PEL	[P5]([Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1])[SN032][SN033][SN034][SN035][SN036][SN037][SN038][SN039][SN040][SN041][SN042][SN043][SN044][SN045][SN046][SN047][SN048][SN049][SN050][SN051][SN052][SN053][SN054][SN055][SN056][SN057][SN058][SN059][SN060][SN061][SN062][SN063][SN064][SN065][SN066][SN067][SN068][SN069][SN070][SN071][SN072][SN073][SN074][SN0][SN0]
-PEO	[SN0][SN0][SN01][SN02][SN03][SN04][SN05][SN06][SN07][SN08][SN09][SN010][SN011][SN012][SN013][SN014][SN015][SN016][SN017][SN018][SN019][SN020][SN021][SN022][SN023][SN024][SN025][SN026][SN027][SN028][SN029][SN030][SN031][SN0][SN0][SN0][SN0]
-PS100	[SCY]([STY]2[STY][STY]2)[STY]1([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY]1
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm
deleted file mode 100644
index a58b9ccd61..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm
+++ /dev/null
@@ -1,394 +0,0 @@
-#
-#  Martini interaction parameters using martini.30651.tmp
-#  converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	MARTINI
-FFTYPE	COARSE
-VERSION	2011
-CREATED	Feb 2014
-LENGTH	NANOMETER
-ENERGY	KJ/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	0.9
-CUTOFF	1.2
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	element	ncons	charge	comment
-
-P11	60.0528	P1	2	0	polar
-P12	60.0528	P1	2	0	polar
-P13	60.0528	P1	2	0	polar
-P14	59.0448	P1	2	0	polar
-P15	44.0534	P1	2	0	polar
-P16	43.0454	P1	2	0	polar
-P21	60.0528	P2	2	0	polar
-P210	75.0442	P2	2	0	polar
-P211	60.0528	P2	2	0	polar
-P212	59.0448	P2	2	0	polar
-P213	43.0454	P2	2	0	polar
-P214	75.0442	P2	2	0	polar
-P215	44.0534	P2	2	0	polar
-P216	75.0442	P2	2	0	polar
-P217	58.0368	P2	2	0	polar
-P218	58.0368	P2	2	0	polar
-P219	58.0368	P2	2	0	polar
-P22	59.0448	P2	2	0	polar
-P220	58.0368	P2	2	0	polar
-P221	58.0368	P2	2	0	polar
-P222	59.0448	P2	2	0	polar
-P223	60.0528	P2	2	0	polar
-P224	43.0454	P2	2	0	polar
-P225	60.0528	P2	2	0	polar
-P226	43.0454	P2	2	0	polar
-P227	60.0528	P2	2	0	polar
-P228	43.0454	P2	2	0	polar
-P23	43.0454	P2	2	0	polar
-P24	75.0442	P2	2	0	polar
-P25	58.0368	P2	2	0	polar
-P26	59.1168	P2	2	0	polar
-P27	75.0442	P2	2	0	polar
-P28	75.0442	P2	2	0	polar
-P29	59.1168	P2	2	0	polar
-P31	60.0528	P3	2	0	polar
-P41	60.0528	P4	2	0	polar
-P42	60.0528	P4	2	0	polar
-P43	43.0454	P4	2	0	polar
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-P11	P1	P11	P11	P11	P11
-P12	P1	P12	P12	P12	P12
-P13	P1	P13	P13	P13	P13
-P14	P1	P14	P14	P14	P14
-P15	P1	P15	P15	P15	P15
-P16	P1	P16	P16	P16	P16
-P21	P2	P21	P21	P21	P21
-P210	P2	P210	P210	P210	P210
-P211	P2	P211	P211	P211	P211
-P212	P2	P212	P212	P212	P212
-P213	P2	P213	P213	P213	P213
-P214	P2	P214	P214	P214	P214
-P215	P2	P215	P215	P215	P215
-P216	P2	P216	P216	P216	P216
-P217	P2	P217	P217	P217	P217
-P218	P2	P218	P218	P218	P218
-P219	P2	P219	P219	P219	P219
-P22	P2	P22	P22	P22	P22
-P220	P2	P220	P220	P220	P220
-P221	P2	P221	P221	P221	P221
-P222	P2	P222	P222	P222	P222
-P223	P2	P223	P223	P223	P223
-P224	P2	P224	P224	P224	P224
-P225	P2	P225	P225	P225	P225
-P226	P2	P226	P226	P226	P226
-P227	P2	P227	P227	P227	P227
-P228	P2	P228	P228	P228	P228
-P23	P2	P23	P23	P23	P23
-P24	P2	P24	P24	P24	P24
-P25	P2	P25	P25	P25	P25
-P26	P2	P26	P26	P26	P26
-P27	P2	P27	P27	P27	P27
-P28	P2	P28	P28	P28	P28
-P29	P2	P29	P29	P29	P29
-P31	P3	P31	P31	P31	P31
-P41	P4	P41	P41	P41	P41
-P42	P4	P42	P42	P42	P42
-P43	P4	P43	P43	P43	P43
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-P12	P31	10000	0.309
-P12	P41	35000	0.375
-P12	P42	35000	0.331
-P13	P13	30000	0.293
-P13	P21	30000	0.429
-P13	P212	30000	0.329
-P13	P213	30000	0.372
-P13	P22	30000	0.222
-P13	P222	30000	0.376
-P13	P223	30000	0.22
-P13	P224	30000	0.376
-P13	P225	30000	0.22
-P13	P226	30000	0.376
-P13	P227	30000	0.22
-P13	P228	30000	0.376
-P13	P23	30000	0.239
-P13	P42	35000	0.303
-P13	P43	30000	0.372
-P14	P21	30000	0.222
-P15	P210	30000	0.222
-P15	P214	30000	0.222
-P15	P215	30000	0.231
-P15	P216	30000	0.246
-P15	P217	30000	0.281
-P15	P218	30000	0.246
-P15	P219	30000	0.281
-P15	P220	30000	0.246
-P15	P221	30000	0.281
-P15	P222	30000	0.246
-P15	P24	30000	0.242
-P15	P25	30000	0.234
-P15	P26	30000	0.394
-P15	P27	30000	0.222
-P15	P28	30000	0.222
-P15	P29	30000	0.399
-P16	P211	30000	0.424
-P21	P42	30000	0.247
-P210	P211	30000	0.413
-P210	P42	30000	0.247
-P211	P42	30000	0.294
-P212	P213	30000	0.356
-P212	P42	30000	0.376
-P213	P42	30000	0.276
-P214	P215	30000	0.512
-P214	P42	30000	0.246
-P215	P42	30000	0.22
-P216	P217	30000	0.561
-P216	P42	30000	0.222
-P217	P218	30000	0.561
-P217	P42	30000	0.239
-P218	P219	30000	0.561
-P218	P42	30000	0.222
-P219	P220	30000	0.561
-P219	P42	30000	0.239
-P22	P23	30000	0.561
-P22	P42	30000	0.246
-P220	P221	30000	0.561
-P220	P42	30000	0.222
-P221	P222	30000	0.561
-P221	P42	30000	0.239
-P222	P223	30000	0.356
-P222	P41	30000	0.329
-P222	P42	30000	0.222
-P223	P224	30000	0.356
-P223	P41	30000	0.276
-P224	P225	30000	0.356
-P224	P41	30000	0.329
-P225	P226	30000	0.356
-P225	P41	30000	0.276
-P226	P227	30000	0.356
-P226	P41	30000	0.329
-P227	P228	30000	0.356
-P227	P41	30000	0.276
-P228	P41	30000	0.329
-P23	P42	30000	0.281
-P24	P25	30000	0.518
-P24	P42	30000	0.284
-P25	P42	30000	0.278
-P26	P27	30000	0.47
-P26	P42	30000	0.358
-P27	P42	30000	0.247
-P28	P29	30000	0.432
-P28	P42	30000	0.247
-P29	P42	30000	0.384
-P31	P42	50000	0.42
-P41	P42	50000	0.322
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-P13	P13	P21	50	20
-P13	P21	P14	10	130
-P13	P21	P42	150	110
-P13	P212	P213	80	54
-P13	P213	P212	800	67
-P13	P22	P23	50	150
-P13	P222	P223	200	124
-P13	P223	P222	800	67
-P13	P223	P224	200	124
-P13	P224	P223	800	67
-P13	P224	P225	200	124
-P13	P225	P224	800	67
-P13	P225	P226	200	124
-P13	P226	P225	800	67
-P13	P226	P227	200	124
-P13	P227	P226	800	67
-P13	P227	P228	200	124
-P13	P228	P227	800	67
-P13	P23	P22	100	70
-P15	P210	P211	5	87
-P15	P214	P215	100	150
-P15	P215	P214	80	120
-P15	P216	P217	50	140
-P15	P217	P216	25	50
-P15	P217	P218	50	140
-P15	P218	P217	25	50
-P15	P218	P219	50	140
-P15	P219	P218	25	50
-P15	P219	P220	50	140
-P15	P220	P219	25	50
-P15	P220	P221	50	140
-P15	P221	P220	25	50
-P15	P221	P222	50	140
-P15	P222	P221	25	50
-P15	P24	P25	50	126
-P15	P25	P24	100	60
-P15	P26	P27	200	120
-P15	P27	P26	50	127
-P15	P28	P29	20	90
-P15	P29	P28	300	125
-P16	P211	P210	250	96
-P21	P13	P43	150	85
-P210	P211	P42	250	50
-P211	P210	P42	125	130
-P212	P213	P42	500	44
-P213	P212	P42	200	124
-P214	P215	P42	180	65
-P215	P214	P42	250	95
-P216	P217	P218	100	154
-P216	P217	P42	100	70
-P217	P216	P42	50	150
-P217	P218	P219	100	154
-P217	P218	P42	100	70
-P218	P217	P42	50	150
-P218	P219	P220	100	154
-P218	P219	P42	100	70
-P219	P218	P42	50	150
-P219	P220	P221	100	154
-P219	P220	P42	100	70
-P22	P23	P42	25	50
-P220	P219	P42	50	150
-P220	P221	P222	100	154
-P220	P221	P42	100	70
-P221	P220	P42	50	150
-P221	P222	P42	100	70
-P222	P221	P42	50	150
-P222	P223	P224	500	136
-P222	P223	P41	500	44
-P223	P222	P41	80	54
-P223	P224	P225	500	136
-P223	P224	P41	500	44
-P224	P223	P41	80	54
-P224	P225	P226	500	136
-P224	P225	P41	500	44
-P225	P224	P41	80	54
-P225	P226	P227	500	136
-P225	P226	P41	500	44
-P226	P225	P41	80	54
-P226	P227	P228	500	136
-P226	P227	P41	500	44
-P227	P226	P41	80	54
-P227	P228	P41	500	44
-P228	P227	P41	80	54
-P23	P22	P42	50	140
-P24	P25	P42	25	65
-P25	P24	P42	50	120
-P26	P27	P42	200	81
-P27	P26	P42	400	75
-P28	P29	P42	350	90
-P29	P28	P42	200	125
-
-ITEM	END
-
-# Torsion parameters
-
-ITEM	TORSION
-
-# type1	type2	type3	type4	k	n	delta	...
-
-P13	P13	P21	P14	25	1	130
-P13	P13	P21	P42	20	1	290
-P13	P212	P213	P13	5	1	55
-P13	P212	P213	P42	15	1	20
-P13	P22	P23	P13	8	1	110
-P13	P22	P23	P42	5	1	340
-P13	P223	P224	P41	5	1	42
-P13	P224	P223	P41	5	1	55
-P13	P225	P226	P41	5	1	42
-P13	P226	P225	P41	5	1	55
-P13	P227	P228	P41	5	1	42
-P13	P228	P227	P41	5	1	55
-P13	P23	P22	P42	5	1	280
-P14	P21	P13	P43	2	1	80
-P15	P210	P211	P16	15	1	338
-P15	P210	P211	P42	15	1	345
-P15	P214	P215	P15	8	1	280
-P15	P214	P215	P42	5	1	123
-P15	P215	P214	P42	20	1	320
-P15	P216	P217	P42	5	1	280
-P15	P217	P216	P42	5	1	340
-P15	P217	P218	P42	5	1	280
-P15	P218	P217	P42	5	1	340
-P15	P218	P219	P42	5	1	280
-P15	P219	P218	P42	5	1	340
-P15	P219	P220	P42	5	1	280
-P15	P220	P219	P42	5	1	340
-P15	P220	P221	P42	5	1	280
-P15	P221	P220	P42	5	1	340
-P15	P222	P221	P42	5	1	340
-P15	P24	P25	P15	8	1	30
-P15	P24	P25	P42	5	1	210
-P15	P25	P24	P42	5	1	210
-P15	P26	P27	P15	10	1	110
-P15	P27	P26	P42	8	1	165
-P15	P28	P29	P15	10	1	55
-P15	P28	P29	P42	8	1	40
-P41	P223	P224	P41	15	1	20
-P41	P225	P226	P41	15	1	20
-P41	P227	P228	P41	15	1	20
-P42	P210	P211	P42	1	1	160
-P42	P212	P213	P42	5	1	42
-P42	P216	P217	P42	8	1	110
-P42	P217	P218	P42	8	1	110
-P42	P218	P219	P42	8	1	110
-P42	P219	P220	P42	8	1	110
-P42	P220	P221	P42	8	1	110
-P42	P221	P222	P42	8	1	110
-P42	P26	P27	P42	30	1	5
-P42	P28	P29	P42	5	1	225
-
-ITEM	END
-
-# Templates
-
-ITEM	TEMPLATES
-
-# name	smiles
-
-CELL	[P15][P24]([P42])[P25]([P15])[P42]
-FRUC	[P13]1[P31][P42]1
-GLUC	[P12]1[P41][P42]1
-KOJI	[P15][P27]([P42])[P26]([P42])[P15]
-LAMI	[P13][P212]([P42])[P213]([P42])[P13]
-Laminaraheptabiose	[P222]([P41])([P13])[P223]([P41])([P13])[P224]([P41])([P13])[P225]([P41])([P13])[P226]([P41])([P13])[P227]([P41])([P13])[P228]([P41])[P13]
-MALT	[P13][P22]([P42])[P23]([P13])[P42]
-Maltoheptaose	[P216]([P42])([P15])[P217]([P42])([P15])[P218]([P42])([P15])[P219]([P42])([P15])[P220]([P42])([P15])[P221]([P42])([P15])[P222]([P42])[P15]
-NIGE	[P15][P210]([P42])[P211]([P42])[P16]
-SOPH	[P15][P28]([P42])[P29]([P42])[P15]
-SUCR	[P14][P21]([P42])[P13]([P13])[P43]
-TREH	[P15][P214]([P42])[P215]([P15])[P42]
-
-ITEM	END
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt
deleted file mode 100644
index 7bb69a7445..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt
+++ /dev/null
@@ -1,9036 +0,0 @@
-# This file contains OPLSAA parameters and rules for creating angle, dihedral,
-# and improper interactions according to OPLSAA conventions, taken from
-# "OPLS All-Atom Parameters for Organic Molecules, Ions, 
-#  Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8.
-# This file was generated automatically using this script:
-#
-# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3
-#
-# The "oplsaa.prm" file was downloaded on 2018-6-15 from the TINKER website
-# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# (Corrections to imrpopers were added by David Huang (adelaide.edu.au))
-# (Additional conversion details are explained at the end of this file.)
-# Urey-Bradley parameters are not included, and a quadratic energy function
-# is used (rather than a cosine) for the improper interactions (in order
-# to take advantage of available GPU acceleration in LAMMPS at this time).
-#
-# USAGE: You can create molecules using this force-field this way:
-#
-# MyMolecule inherits OPLSAA {
-#  # atom-id  mol-id atom-type charge    X        Y        Z
-#  write('Data Atoms') {
-#    $atom:C1  $mol @atom:88  0.00  -0.6695    0.000000  0.000000
-#    $atom:H11 $mol @atom:89  0.00  -1.234217 -0.854458  0.000000
-#         :              :     :      :         :         :
-#   }
-# }
-#
-# You can omit the atom charge in your molecule definition.
-# (Partial charges will be assigned later according to the force field rules.)
-# Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls
-# on the user.  You must select the type of each atom in the molecule carefully
-# by looking at the description in the "In Charges" section of this file
-# (see below), and looking for a reasonable match. If your simulation is
-# non-neutral, or moltemplate complains that you have missing bond, angle, or
-# dihedral types, this means at least one of your atom types is incorrect.
-
-
-
-
-OPLSAA {
-
-  # Below we will use lammps "set" command to assign atom charges
-  # by atom type.  http://lammps.sandia.gov/doc/set.html
-
-  write_once("In Charges") {
-    set type @atom:1 charge -0.22  # "Fluoride -CH2-F (UA)"
-    set type @atom:2 charge 0.22  # "Fluoride -CH2-F (UA)"
-    set type @atom:3 charge 0.55  # "Acetic Acid -COOH (UA)"
-    set type @atom:4 charge -0.5  # "Acetic Acid >C=O (UA)"
-    set type @atom:5 charge -0.58  # "Acetic Acid -OH (UA)"
-    set type @atom:6 charge 0.08  # "Acetic Acid CH3- (UA)"
-    set type @atom:7 charge 0.45  # "Acetic Acid -OH (UA)"
-    set type @atom:8 charge 0.0  # "Methane CH4 (UA)"
-    set type @atom:9 charge 0.0  # "Ethane CH3- (UA)"
-    set type @atom:10 charge 0.0  # "N-Alkane CH3- (UA)"
-    set type @atom:11 charge 0.0  # "Isobutane CH3- (UA)"
-    set type @atom:12 charge 0.0  # "Neopentane CH3- (UA)"
-    set type @atom:13 charge 0.0  # "Alkanes -CH2- (UA)"
-    set type @atom:14 charge 0.0  # "1-Alkene CH2= (UA)"
-    set type @atom:15 charge 0.0  # "Isobutane CH (UA)"
-    set type @atom:16 charge 0.0  # "2-Alkene -CH= (UA)"
-    set type @atom:17 charge 0.0  # "Aromatic CH (UA)"
-    set type @atom:18 charge 0.0  # "Neopentane C (UA)"
-    set type @atom:19 charge 0.0  # "Isobutene >C= (UA)"
-    set type @atom:20 charge -0.7  # "Alcohol OH (UA)"
-    set type @atom:21 charge 0.435  # "Alcohol OH (UA)"
-    set type @atom:22 charge 0.265  # "Methanol CH3- (UA)"
-    set type @atom:23 charge 0.265  # "Ethanol -CH2OH (UA)"
-    set type @atom:24 charge -0.47  # "Hydrogen Sulfide H2S"
-    set type @atom:25 charge -0.45  # "Alkyl Sulfide RSH (UA)"
-    set type @atom:26 charge -0.47  # "Thioether RSR (UA)"
-    set type @atom:27 charge -0.3  # "Disulfide RSSR (UA)"
-    set type @atom:28 charge 0.235  # "Hydrogen Sulfide H2S"
-    set type @atom:29 charge 0.27  # "Alkyl Sulfide RSH (UA)"
-    set type @atom:30 charge 0.18  # "Methyl Sulfide CH3 (UA)"
-    set type @atom:31 charge 0.18  # "Alkyl Sulfide CH2 (UA)"
-    set type @atom:32 charge 0.235  # "Thioether CH3 (UA)"
-    set type @atom:33 charge 0.235  # "Thioether CH2 (UA)"
-    set type @atom:34 charge 0.3  # "Disulfide CH3 (UA)"
-    set type @atom:35 charge 0.3  # "Disulfide CH2 (UA)"
-    set type @atom:36 charge -0.43  # "Acetonitrile -CN (UA)"
-    set type @atom:37 charge 0.28  # "Acetonitrile -CN (UA)"
-    set type @atom:38 charge 0.15  # "Acetonitrile CH3 (UA)"
-    set type @atom:39 charge 0.265  # "Isopropanol >CHOH (UA)"
-    set type @atom:40 charge 0.265  # "t-Butanol COH (UA)"
-    set type @atom:41 charge -0.5  # "Ether ROR (UA)"
-    set type @atom:42 charge 0.25  # "Ether CH3-OR (UA)"
-    set type @atom:43 charge 0.25  # "Ether -CH2-OR (UA)"
-    set type @atom:44 charge 0.5  # "Methylene Chloride (UA)"
-    set type @atom:45 charge -0.25  # "Methylene Chloride (UA)"
-    set type @atom:46 charge 0.42  # "Chloroform CHCl3 (UA)"
-    set type @atom:47 charge -0.14  # "Chloroform CHCl3 (UA)"
-    set type @atom:48 charge 0.248  # "Carbon Tetrachloride"
-    set type @atom:49 charge -0.062  # "Carbon Tetrachloride"
-    set type @atom:50 charge 0.139  # "DMSO >S=O (UA)"
-    set type @atom:51 charge -0.459  # "DMSO >S=O (UA)"
-    set type @atom:52 charge 0.16  # "DMSO CH3- (UA)"
-    set type @atom:53 charge -0.5  # "DMF C=O (UA)"
-    set type @atom:54 charge -0.57  # "DMF CON< (UA)"
-    set type @atom:55 charge 0.5  # "DMF C=O (UA)"
-    set type @atom:56 charge 0.285  # "DMF CH3- (UA)"
-    set type @atom:57 charge 0.0  # "Dummy Atom"
-    set type @atom:58 charge 0.0  # "Helium Atom"
-    set type @atom:59 charge 0.0  # "Neon Atom"
-    set type @atom:60 charge 0.0  # "Argon Atom"
-    set type @atom:61 charge 0.0  # "Krypton Atom"
-    set type @atom:62 charge 0.0  # "Xenon Atom"
-    set type @atom:63 charge -0.834  # "TIP3P Water O"
-    set type @atom:64 charge 0.417  # "TIP3P Water H"
-    set type @atom:65 charge 0.0  # "TIP4P Water O"
-    set type @atom:66 charge 0.52  # "TIP4P Water H"
-    set type @atom:67 charge -1.04  # "TIP4P Water M"
-    set type @atom:68 charge -0.822  # "TIP3F Water O"
-    set type @atom:69 charge 0.411  # "TIP3F Water H"
-    set type @atom:70 charge 0.0  # "TIP4F Water O"
-    set type @atom:71 charge 0.511  # "TIP4F Water H"
-    set type @atom:72 charge -1.022  # "TIP4F Water M"
-    set type @atom:73 charge 0.0  # "TIP5P Water O"
-    set type @atom:74 charge 0.241  # "TIP5P Water H"
-    set type @atom:75 charge -0.241  # "TIP5P Water LP"
-    set type @atom:76 charge -0.82  # "SPC Water O"
-    set type @atom:77 charge 0.41  # "SPC Water H"
-    set type @atom:78 charge -1.02  # "Ammonia NH3"
-    set type @atom:79 charge 0.34  # "Ammonia NH3"
-    set type @atom:80 charge -0.18  # "Alkane CH3-"
-    set type @atom:81 charge -0.12  # "Alkane -CH2-"
-    set type @atom:82 charge -0.06  # "Alkane >CH-"
-    set type @atom:83 charge -0.24  # "Methane CH4"
-    set type @atom:84 charge 0.0  # "Alkane >C<"
-    set type @atom:85 charge 0.06  # "Alkane H-C"
-    set type @atom:86 charge 0.0  # "Alkene R2-C="
-    set type @atom:87 charge -0.115  # "Alkene RH-C="
-    set type @atom:88 charge -0.23  # "Alkene H2-C="
-    set type @atom:89 charge 0.115  # "Alkene H-C="
-    set type @atom:90 charge -0.115  # "Aromatic C"
-    set type @atom:91 charge 0.115  # "Aromatic H-C"
-    set type @atom:92 charge 0.0  # "Naphthalene Fusion C"
-    set type @atom:93 charge -0.065  # "Ethyl Benzene CH3-"
-    set type @atom:94 charge -0.005  # "Ethyl Benzene -CH2-"
-    set type @atom:95 charge -0.115  # "Diene =CH-CH="
-    set type @atom:96 charge -0.683  # "Alcohol -OH"
-    set type @atom:97 charge 0.418  # "Alcohol -OH"
-    set type @atom:98 charge 0.04  # "Methanol CH3-"
-    set type @atom:99 charge 0.145  # "Alcohol CH3OH & RCH2OH"
-    set type @atom:100 charge 0.205  # "Alcohol R2CHOH"
-    set type @atom:101 charge 0.265  # "Alcohol R3COH"
-    set type @atom:102 charge 0.1263  # "Trifluoroethanol -CH2-"
-    set type @atom:103 charge 0.5323  # "Trifluoroethanol CF3-"
-    set type @atom:104 charge -0.6351  # "Trifluoroethanol -OH"
-    set type @atom:105 charge 0.4286  # "Trifluoroethanol -OH"
-    set type @atom:106 charge -0.2057  # "Trifluoroethanol F"
-    set type @atom:107 charge 0.0825  # "Trifluoroethanol -CH2-"
-    set type @atom:108 charge 0.15  # "Phenol C-OH"
-    set type @atom:109 charge -0.585  # "Phenol -OH"
-    set type @atom:110 charge 0.435  # "Phenol -OH"
-    set type @atom:111 charge -0.7  # "Diol -OH"
-    set type @atom:112 charge 0.435  # "Diol -OH"
-    set type @atom:113 charge -0.73  # "Triol -OH"
-    set type @atom:114 charge 0.465  # "Triol -OH"
-    set type @atom:115 charge 0.145  # "Diol & Triol -CH2OH"
-    set type @atom:116 charge 0.205  # "Diol & Triol -CHROH"
-    set type @atom:117 charge 0.265  # "Diol & Triol -CR2OH"
-    set type @atom:118 charge 0.06  # "Diol & Triol H-COH"
-    set type @atom:119 charge -0.17  # "Diphenyl Ether"
-    set type @atom:120 charge 0.0  # "Diene =CR-CR="
-    set type @atom:121 charge -0.285  # "Anisole -OCH3"
-    set type @atom:122 charge -0.4  # "Dialkyl Ether -O-"
-    set type @atom:123 charge 0.11  # "Methyl Ether CH3OR"
-    set type @atom:124 charge 0.14  # "Ethyl Ether -CH2OR"
-    set type @atom:125 charge 0.17  # "Isopropyl Ether >CHOR"
-    set type @atom:126 charge 0.2  # "t-Butyl Ether COR"
-    set type @atom:127 charge 0.03  # "Alkyl Ether H-COR"
-    set type @atom:128 charge -0.4  # "Acetal RO-CR2OX"
-    set type @atom:129 charge -0.7  # "Hemiacetal -OH"
-    set type @atom:130 charge 0.435  # "Hemiacetal -OH"
-    set type @atom:131 charge 0.2  # "Acetal RO-CH2-OR"
-    set type @atom:132 charge 0.1  # "Acetal RO-CH2-OR"
-    set type @atom:133 charge 0.265  # "Hemiacetal RO-CH2-OH"
-    set type @atom:134 charge 0.1  # "Hemiacetal RO-CH2-OH"
-    set type @atom:135 charge 0.3  # "Acetal RO-CHR-OR"
-    set type @atom:136 charge 0.1  # "Acetal RO-CHR-OR"
-    set type @atom:137 charge 0.365  # "Hemiacetal RO-CHR-OH"
-    set type @atom:138 charge 0.1  # "Hemiacetal RO-CHR-OH"
-    set type @atom:139 charge 0.4  # "Acetal RO-CR2-OR"
-    set type @atom:140 charge 0.465  # "Hemiacetal RO-CR2-OH"
-    set type @atom:141 charge 0.085  # "Anisole C-OCH3"
-    set type @atom:142 charge -0.335  # "Thiol -SH"
-    set type @atom:143 charge -0.47  # "Hydrogen Sulfide H2S"
-    set type @atom:144 charge -0.435  # "Sulfide -S-"
-    set type @atom:145 charge -0.2175  # "Disulfide -S-S-"
-    set type @atom:146 charge 0.155  # "Thiol -SH"
-    set type @atom:147 charge 0.235  # "Hydrogen Sulfide H2S"
-    set type @atom:148 charge 0.06  # "Thiol -CH2-SH"
-    set type @atom:149 charge 0.12  # "Thiol >CH-SH"
-    set type @atom:150 charge 0.18  # "Thiol C-SH"
-    set type @atom:151 charge 0.0375  # "Methyl Sulfide CH3-SR"
-    set type @atom:152 charge 0.0975  # "Sulfide RCH2-SR"
-    set type @atom:153 charge 0.1575  # "Sulfide R2CH-SR"
-    set type @atom:154 charge 0.2175  # "Sulfide R3C-SR"
-    set type @atom:155 charge 0.0375  # "Disulfide CH3-S-SR"
-    set type @atom:156 charge 0.0975  # "Disulfide RCH2-S-SR"
-    set type @atom:157 charge 0.1575  # "Disulfide R2CH-S-SR"
-    set type @atom:158 charge 0.2175  # "Disulfide R3C-S-SR"
-    set type @atom:159 charge 0.0  # "Methanethiol CH3-SH"
-    set type @atom:160 charge 0.2  # "Benzyl Alcohol -CH2OH"
-    set type @atom:161 charge 0.26  # "Benzyl Alcohol -CHROH"
-    set type @atom:162 charge 0.32  # "Benzyl Alcohol -CR2OH"
-    set type @atom:163 charge -0.055  # "Benzyl Alcohol/Nitrile"
-    set type @atom:164 charge -0.32  # "Thioanisole -SCH3"
-    set type @atom:165 charge 0.08  # "RCH2-NH2 & GLY CA"
-    set type @atom:166 charge 0.14  # "RCHR-NH2 & ALA CA"
-    set type @atom:167 charge 0.2  # "R3C-NH2 & AIB CA"
-    set type @atom:168 charge -0.12  # "Chloroalkene Cl-CH="
-    set type @atom:169 charge 0.005  # "Chloroalkene Cl-CH="
-    set type @atom:170 charge 0.1025  # "Thioanisole C-SCH3"
-    set type @atom:171 charge 0.14  # "Amide -NH-CHR2"
-    set type @atom:172 charge 0.2  # "Amide -NH-CR3"
-    set type @atom:173 charge 0.7  # "Benzophenone C=O"
-    set type @atom:174 charge 0.565  # "Benzaldehyde C=O"
-    set type @atom:175 charge 0.585  # "Acetophenone C=O"
-    set type @atom:176 charge 0.615  # "Benzamide C=O"
-    set type @atom:177 charge 0.5  # "Amide C=O"
-    set type @atom:178 charge -0.5  # "Amide C=O"
-    set type @atom:179 charge -0.76  # "Amide -CO-NH2"
-    set type @atom:180 charge -0.5  # "Amide -CO-NHR"
-    set type @atom:181 charge -0.14  # "Amide -CO-NR2"
-    set type @atom:182 charge 0.38  # "Amide -CO-NH2"
-    set type @atom:183 charge 0.3  # "Amide -CO-NHR"
-    set type @atom:184 charge 0.02  # "Amide -NH-CH3"
-    set type @atom:185 charge -0.11  # "Amide -NR-CH3"
-    set type @atom:186 charge 0.08  # "Amide -NH-CH2R"
-    set type @atom:187 charge -0.05  # "Amide -NR-CH2R & PRO CD"
-    set type @atom:188 charge 0.01  # "Amide -NR-CHR2 & PRO CA"
-    set type @atom:189 charge 0.142  # "Urea C=O"
-    set type @atom:190 charge -0.39  # "Urea C=O"
-    set type @atom:191 charge -0.542  # "Urea -NH2"
-    set type @atom:192 charge 0.333  # "Urea -NH2"
-    set type @atom:193 charge -0.49  # "Imide -NH-"
-    set type @atom:194 charge 0.42  # "Imide C=O"
-    set type @atom:195 charge -0.42  # "Imide C=O"
-    set type @atom:196 charge 0.37  # "Imide -NH-"
-    set type @atom:197 charge 0.06  # "Formimide H-C=O"
-    set type @atom:198 charge -0.12  # "Imide CH3-CONHCO-"
-    set type @atom:199 charge -0.06  # "Imide -CH2-CONHCO-"
-    set type @atom:200 charge 0.0  # "Imide >CH-CONHCO-"
-    set type @atom:201 charge 0.06  # "Imide C-CONHCO-"
-    set type @atom:202 charge 0.035  # "Benzonitrile C-CN"
-    set type @atom:203 charge 0.395  # "Benzonitrile -CN"
-    set type @atom:204 charge -0.43  # "Benzonitrile -CN"
-    set type @atom:205 charge 0.18  # "Chlorobenzene C-Cl"
-    set type @atom:206 charge -0.18  # "Chlorobenzene C-Cl"
-    set type @atom:207 charge -0.385  # "N-Phenylacetamide N"
-    set type @atom:208 charge 0.085  # "N-Phenylacetamide N-CA"
-    set type @atom:209 charge 0.52  # "Carboxylic Acid -COOH"
-    set type @atom:210 charge -0.44  # "Carboxylic Acid C=O"
-    set type @atom:211 charge -0.53  # "Carboxylic Acid -OH"
-    set type @atom:212 charge 0.45  # "Carboxylic Acid -COOH"
-    set type @atom:213 charge 0.7  # "Carboxylate COO-"
-    set type @atom:214 charge -0.8  # "Carboxylate COO-"
-    set type @atom:215 charge -0.28  # "Carboxylate CH3-COO-"
-    set type @atom:216 charge -0.22  # "Carboxylate RCH2-COO-"
-    set type @atom:217 charge -0.16  # "Carboxylate R2CH-COO-"
-    set type @atom:218 charge -0.1  # "Carboxylate R3C-COO-"
-    set type @atom:219 charge 0.45  # "Aldehyde/Acyl Halide C=O"
-    set type @atom:220 charge -0.45  # "Aldehyde/Acyl Halide C=O"
-    set type @atom:221 charge 0.0  # "Aldehyde/Formamide H-C=O"
-    set type @atom:222 charge 0.47  # "Ketone C=O"
-    set type @atom:223 charge -0.47  # "Ketone C=O"
-    set type @atom:224 charge 0.06  # "Acyl H-C-COX"
-    set type @atom:225 charge 0.04  # "C-Terminal ALA CA"
-    set type @atom:226 charge -0.02  # "C-Terminal GLY CA"
-    set type @atom:227 charge 0.1  # "C-Terminal AIB CA"
-    set type @atom:228 charge -0.09  # "C-Terminal PRO CA"
-    set type @atom:229 charge -0.4  # "Ammonium NH4+"
-    set type @atom:230 charge -0.3  # "Ammonium RNH3+"
-    set type @atom:231 charge 0.0  # "Ammonium R4N+"
-    set type @atom:232 charge 0.35  # "Ammonium NH4+"
-    set type @atom:233 charge 0.33  # "Ammonium RNH3+"
-    set type @atom:234 charge 0.13  # "Ammonium CH3-NH3+"
-    set type @atom:235 charge 0.19  # "CH3NH3+/N-Term GLY CA"
-    set type @atom:236 charge 0.25  # "RCH2NH3+/N-Term ALA CA"
-    set type @atom:237 charge 0.31  # "R3C-NH3+/N-Term AIB CA"
-    set type @atom:238 charge 0.23  # "N-Terminal PRO CA"
-    set type @atom:239 charge 0.17  # "N-Terminal PRO CD"
-    set type @atom:240 charge 0.11  # "Ammonium CH3-NH2R+"
-    set type @atom:241 charge 0.09  # "GLY Zwitterion CA"
-    set type @atom:242 charge 0.15  # "ALA Zwitterion CA"
-    set type @atom:243 charge -0.8  # "Guanidinium -NH2"
-    set type @atom:244 charge 0.46  # "Guanidinium -NH2"
-    set type @atom:245 charge 0.64  # "Guanidinium C+"
-    set type @atom:246 charge -0.7  # "Guanidinium -NHR"
-    set type @atom:247 charge 0.44  # "Guanidinium -NHR"
-    set type @atom:248 charge 0.2  # "Me Guanidinium CH3-"
-    set type @atom:249 charge -0.11  # "Et Guanidinium CH3-"
-    set type @atom:250 charge 0.19  # "Et Guan -CH2- & ARG CD"
-    set type @atom:251 charge -0.05  # "Pr Guan -CH2- & ARG CG"
-    set type @atom:252 charge -0.2  # "Ammonium R2NH2+"
-    set type @atom:253 charge 0.31  # "Ammonium R2NH2+"
-    set type @atom:254 charge -0.46  # "Diaminopyridine N1"
-    set type @atom:255 charge 0.36  # "Diaminopyridine C2"
-    set type @atom:256 charge -0.85  # "Diaminopyridine -NH2"
-    set type @atom:257 charge 0.37  # "Diaminopyridine -NH2"
-    set type @atom:258 charge -0.15  # "Diaminopyridine C3"
-    set type @atom:259 charge 0.1  # "Diaminopyridine H3"
-    set type @atom:260 charge -0.04  # "Diaminopyridine C4"
-    set type @atom:261 charge 0.1  # "Diaminopyridine H4"
-    set type @atom:262 charge -0.6  # "Uracil & Thymine N1"
-    set type @atom:263 charge 0.5  # "Uracil & Thymine C2"
-    set type @atom:264 charge -0.51  # "Uracil & Thymine N3"
-    set type @atom:265 charge 0.45  # "Uracil & Thymine C4"
-    set type @atom:266 charge -0.07  # "Uracil & Thymine C5"
-    set type @atom:267 charge 0.08  # "Uracil & Thymine C6"
-    set type @atom:268 charge 0.41  # "Uracil & Thymine HN1"
-    set type @atom:269 charge -0.4  # "Uracil & Thymine O2"
-    set type @atom:270 charge 0.36  # "Uracil & Thymine HN3"
-    set type @atom:271 charge -0.42  # "Uracil & Thymine O4"
-    set type @atom:272 charge 0.1  # "Uracil & Thymine HC5"
-    set type @atom:273 charge 0.1  # "Uracil & Thymine HC6"
-    set type @atom:274 charge -0.14  # "Thymine CH3-"
-    set type @atom:275 charge 0.08  # "Thymine CH3-"
-    set type @atom:276 charge -0.56  # "Cytosine N1"
-    set type @atom:277 charge 0.55  # "Cytosine C2"
-    set type @atom:278 charge -0.54  # "Cytosine N3"
-    set type @atom:279 charge 0.46  # "Cytosine C4"
-    set type @atom:280 charge -0.06  # "Cytosine C5"
-    set type @atom:281 charge 0.1  # "Cytosine C6"
-    set type @atom:282 charge 0.38  # "Cytosine HN1"
-    set type @atom:283 charge -0.48  # "Cytosine O2"
-    set type @atom:284 charge -0.79  # "Cytosine NH2-"
-    set type @atom:285 charge 0.385  # "Cytosine NH2- (N3)"
-    set type @atom:286 charge 0.355  # "Cytosine NH2- (C5)"
-    set type @atom:287 charge 0.1  # "Cytosine HC5"
-    set type @atom:288 charge 0.1  # "Cytosine HC6"
-    set type @atom:289 charge -0.53  # "Adenine N1"
-    set type @atom:290 charge 0.22  # "Adenine C2"
-    set type @atom:291 charge -0.55  # "Adenine N3"
-    set type @atom:292 charge 0.38  # "Adenine C4"
-    set type @atom:293 charge 0.15  # "Adenine C5"
-    set type @atom:294 charge 0.44  # "Adenine C6"
-    set type @atom:295 charge -0.49  # "Adenine & Guanine N7"
-    set type @atom:296 charge 0.2  # "Adenine & Guanine C8"
-    set type @atom:297 charge -0.5  # "Adenine & Guanine N9"
-    set type @atom:298 charge 0.2  # "Adenine HC2"
-    set type @atom:299 charge -0.81  # "Adenine NH2-"
-    set type @atom:300 charge 0.385  # "Adenine NH2- (N1)"
-    set type @atom:301 charge 0.355  # "Adenine NH2- (C5)"
-    set type @atom:302 charge 0.2  # "Adenine & Guanine HC8"
-    set type @atom:303 charge 0.35  # "Adenine & Guanine HN9"
-    set type @atom:304 charge -0.56  # "Guanine N1"
-    set type @atom:305 charge 0.46  # "Guanine C2"
-    set type @atom:306 charge -0.51  # "Guanine N3"
-    set type @atom:307 charge 0.34  # "Guanine C4"
-    set type @atom:308 charge 0.12  # "Guanine C5"
-    set type @atom:309 charge 0.52  # "Guanine C6"
-    set type @atom:310 charge 0.38  # "Guanine HN1"
-    set type @atom:311 charge -0.8  # "Guanine NH2-"
-    set type @atom:312 charge 0.4  # "Guanine NH2-"
-    set type @atom:313 charge -0.51  # "Guanine O6"
-    set type @atom:314 charge -0.01  # "9-Me A & 9-Me-G CH3-"
-    set type @atom:315 charge 0.12  # "9-Me-A & 9-Me-G CH3-"
-    set type @atom:316 charge -0.01  # "1-Me-U & 1-Me-T CH3-"
-    set type @atom:317 charge 0.14  # "1-Me-U & 1-Me-T CH3-"
-    set type @atom:318 charge -0.01  # "1-Me-Cytosine CH3-"
-    set type @atom:319 charge 0.13  # "1-Me-Cytosine CH3-"
-    set type @atom:320 charge -0.64  # "CytosineH+ N1"
-    set type @atom:321 charge 0.65  # "CytosineH+ C2"
-    set type @atom:322 charge -0.74  # "CytosineH+ N3"
-    set type @atom:323 charge 0.66  # "CytosineH+ C4"
-    set type @atom:324 charge -0.06  # "CytosineH+ C5"
-    set type @atom:325 charge 0.1  # "CytosineH+ C6"
-    set type @atom:326 charge 0.49  # "CytosineH+ HN1"
-    set type @atom:327 charge -0.3  # "CytosineH+ O2"
-    set type @atom:328 charge 0.48  # "CytosineH+ HN3"
-    set type @atom:329 charge -0.81  # "CytosineH+ NH2-"
-    set type @atom:330 charge 0.46  # "CytosineH+ NH2- (N3)"
-    set type @atom:331 charge 0.43  # "CytosineH+ NH2- (C5)"
-    set type @atom:332 charge 0.14  # "CytosineH+ HC5"
-    set type @atom:333 charge 0.14  # "CytosineH+ HC6"
-    set type @atom:334 charge 0.01  # "1-Me-CytosineH+ CH3-"
-    set type @atom:335 charge 0.16  # "1-Me-CytosineH+ CH3-"
-    set type @atom:336 charge 0.78  # "DiMePhosphate P (UA)"
-    set type @atom:337 charge -0.66  # "DiMePhosphate O=P-O (UA)"
-    set type @atom:338 charge -0.43  # "DiMePhosphate CH3-O (UA)"
-    set type @atom:339 charge 0.2  # "DiMePhosphate CH3-O (UA)"
-    set type @atom:340 charge 0.18  # "Trifluorothymine CF3-"
-    set type @atom:341 charge -0.06  # "Chloroalkene Cl2-C="
-    set type @atom:342 charge 0.12  # "Chloroalkene Cl2-C="
-    set type @atom:343 charge -1.0  # "Fluoride Ion F-"
-    set type @atom:344 charge -1.0  # "Chloride Ion Cl-"
-    set type @atom:345 charge -1.0  # "Bromide Ion Br-"
-    set type @atom:346 charge -1.0  # "Iodide Ion I-"
-    set type @atom:347 charge 1.0  # "Ammonium Ion NH4+ (UA)"
-    set type @atom:348 charge 1.0  # "Lithium Ion Li+"
-    set type @atom:349 charge 1.0  # "Sodium Ion Na+"
-    set type @atom:350 charge 1.0  # "Potassium Ion K+"
-    set type @atom:351 charge 1.0  # "Rubidium Ion Rb+"
-    set type @atom:352 charge 1.0  # "Cesium Ion Cs+"
-    set type @atom:353 charge 2.0  # "Magnesium Ion Mg+2"
-    set type @atom:354 charge 2.0  # "Calcium Ion Ca+2"
-    set type @atom:355 charge 2.0  # "Strontium Ion Sr+2"
-    set type @atom:356 charge 2.0  # "Barium Ion Ba+2"
-    set type @atom:357 charge -0.4  # "Methyl Thiolate CH3S-"
-    set type @atom:358 charge 0.1  # "Methyl Thiolate CH3S-"
-    set type @atom:359 charge -0.9  # "Methyl Thiolate CH3S-"
-    set type @atom:360 charge -0.2  # "Methoxide CH3O-"
-    set type @atom:361 charge 0.06  # "Methoxide CH3O-"
-    set type @atom:362 charge -0.98  # "Methoxide CH3O-"
-    set type @atom:363 charge -1.07  # "Nitrile Anion CNCH2-"
-    set type @atom:364 charge 0.19  # "Nitrile Anion CNCH2-"
-    set type @atom:365 charge 0.51  # "Nitrile Anion CNCH2-"
-    set type @atom:366 charge -0.82  # "Nitrile Anion CNCH2-"
-    set type @atom:367 charge -0.3  # "Me Amine Anion CH3NH-"
-    set type @atom:368 charge 0.07  # "Me Amine Anion CH3NH-"
-    set type @atom:369 charge -1.31  # "Me Amine Anion CH3NH-"
-    set type @atom:370 charge 0.4  # "Methyl Amine Anion"
-    set type @atom:371 charge -0.4  # "Ethyl Anion CH3-CH2-"
-    set type @atom:372 charge 0.08  # "Ethyl Anion CH3-CH2-"
-    set type @atom:373 charge 0.0  # "Ethyl Anion CH3-CH2-"
-    set type @atom:374 charge 0.07  # "Ethyl Anion CH3-CH2-"
-    set type @atom:375 charge -0.98  # "Ethyl Anion CH3-CH2-"
-    set type @atom:376 charge -1.3  # "Hydroxide Ion OH-"
-    set type @atom:377 charge 0.3  # "Hydroxide Ion OH-"
-    set type @atom:378 charge 2.5  # "Uranyl Ion UO2+"
-    set type @atom:379 charge -0.25  # "Uranyl Ion UO2+"
-    set type @atom:380 charge -0.865  # "GTP O-(POn)2"
-    set type @atom:381 charge 1.62  # "DiMe Phosphate P"
-    set type @atom:382 charge -0.92  # "DiMe Phosphate O=P-O"
-    set type @atom:383 charge -0.6  # "DiMe Phosphate CH3-O"
-    set type @atom:384 charge 0.3  # "DiMe Phosphate CH3-O"
-    set type @atom:385 charge -0.03  # "DiMe Phosphate CH3-O"
-    set type @atom:386 charge 1.92  # "Me Phosphate P"
-    set type @atom:387 charge -1.12  # "Me Phosphate O=PO2"
-    set type @atom:388 charge -0.7  # "Me Phosphate CH3-O"
-    set type @atom:389 charge 0.44  # "Me Phosphate CH3-O"
-    set type @atom:390 charge -0.1  # "Me Phosphate CH3-O"
-    set type @atom:391 charge 1.62  # "Me MePhosphonate P"
-    set type @atom:392 charge -0.97  # "Me MePhosphonate O=P-O"
-    set type @atom:393 charge -0.63  # "Me MePhosphonate CH3-O"
-    set type @atom:394 charge 0.28  # "Me MePhosphonate CH3-O"
-    set type @atom:395 charge -0.02  # "Me MePhosphonate CH3-O"
-    set type @atom:396 charge -0.51  # "Me MePhosphonate CH3-P"
-    set type @atom:397 charge 0.08  # "Me MePhosphonate CH3-P"
-    set type @atom:398 charge -0.14  # "Bz MePhosphonate Cipso"
-    set type @atom:399 charge 0.32  # "Bz MePhosphonate CH3-O"
-    set type @atom:400 charge 0.02  # "Bz MePhosphonate CH3-O"
-    set type @atom:401 charge -0.04  # "Me BzPhosphonate Cipso"
-    set type @atom:402 charge -0.47  # "Me BzPhosphonate CH3-P"
-    set type @atom:403 charge 0.12  # "Me BzPhosphonate CH3-P"
-    set type @atom:404 charge 0.14  # "Ph Phosphate Cipso"
-    set type @atom:405 charge 0.24  # "Barbiturate C6(R2)"
-    set type @atom:406 charge 0.51  # "Ester -COOR"
-    set type @atom:407 charge -0.43  # "Ester C=O"
-    set type @atom:408 charge -0.33  # "Ester CO-O-R"
-    set type @atom:409 charge 0.16  # "Methyl Ester -OCH3"
-    set type @atom:410 charge 0.03  # "Ester -OCH<"
-    set type @atom:411 charge 0.635  # "Benzoic Acid -COOH"
-    set type @atom:412 charge 0.625  # "Aryl Ester -COOR"
-    set type @atom:413 charge 0.135  # "Phenyl Ester Cipso"
-    set type @atom:414 charge -0.215  # "Phenyl Ester -OPh"
-    set type @atom:415 charge 1.48  # "Sulfonamide -SO2N<"
-    set type @atom:416 charge -0.68  # "Sulfonamide -SO2N<"
-    set type @atom:417 charge -0.54  # "Sulfonamide CH3-S"
-    set type @atom:418 charge 0.18  # "Sulfonamide CH3-S"
-    set type @atom:419 charge -1.0  # "Sulfonamide -SO2NH2"
-    set type @atom:420 charge 0.44  # "Sulfonamide -SO2NH2"
-    set type @atom:421 charge -0.8  # "Sulfonamide -SO2NHR"
-    set type @atom:422 charge 0.41  # "Sulfonamide -SO2NHR"
-    set type @atom:423 charge 0.18  # "N-Me Sulfonamide CH3-"
-    set type @atom:424 charge 0.03  # "N-Me Sulfonamide CH3-"
-    set type @atom:425 charge 0.39  # "Sulfonamide N-CH2-R"
-    set type @atom:426 charge -0.06  # "Sulfonamide N-CH2-R"
-    set type @atom:427 charge -0.18  # "N-Et Sulfonamide CH3-"
-    set type @atom:428 charge 0.06  # "N-Et Sulfonamide CH3-"
-    set type @atom:429 charge 0.0  # "Aryl Sulfonamide C-SO2N"
-    set type @atom:430 charge 0.03  # "Aryl Sulfoxide C-S=O"
-    set type @atom:431 charge 0.19  # "Et Ester -OCH2R"
-    set type @atom:432 charge 0.22  # "i-Pr Ester -OCHR2"
-    set type @atom:433 charge 0.25  # "t-Bu Ester -OCR3"
-    set type @atom:434 charge 1.374  # "Sulfone R-SO2-R"
-    set type @atom:435 charge -0.687  # "Sulfone R-SO2-R"
-    set type @atom:436 charge 0.245  # "Alkyl Aryl Sulfoxide"
-    set type @atom:437 charge 0.13  # "Dialkyl Sulfoxide"
-    set type @atom:438 charge -0.42  # "Sulfoxide R-SO-R"
-    set type @atom:439 charge -0.035  # "Sulfoxide CH3-SO-R"
-    set type @atom:440 charge 0.025  # "Sulfoxide -CH2-SO-R"
-    set type @atom:441 charge 0.075  # "TRP CG"
-    set type @atom:442 charge -0.055  # "TRP CD"
-    set type @atom:443 charge 0.13  # "TRP CE"
-    set type @atom:444 charge -0.57  # "TRP NE, HID ND & HIE NE"
-    set type @atom:445 charge 0.42  # "TRP HNE & HID/HIE HN"
-    set type @atom:446 charge -0.005  # "HIS CB"
-    set type @atom:447 charge 0.295  # "HID & HIE CE1"
-    set type @atom:448 charge -0.015  # "HID CD2 & HIE CG"
-    set type @atom:449 charge 0.015  # "HID CG & HIE CD2"
-    set type @atom:450 charge 0.385  # "HIP CE1"
-    set type @atom:451 charge 0.215  # "HIP CG & CD2"
-    set type @atom:452 charge -0.49  # "HID NE & HIE ND"
-    set type @atom:453 charge -0.54  # "HIP ND & NE"
-    set type @atom:454 charge 0.46  # "HIP HND & HNE"
-    set type @atom:455 charge -0.115  # "TRP CD1"
-    set type @atom:456 charge 0.055  # "i-Pr Benzene -CHMe2"
-    set type @atom:457 charge 0.115  # "t-Bu Benzene -CMe3"
-    set type @atom:458 charge -0.03  # "Vinyl Ether =CH-OR"
-    set type @atom:459 charge 0.085  # "Vinyl Ether =CR-OR"
-    set type @atom:460 charge 0.0  # "Biphenyl C1"
-    set type @atom:461 charge -0.678  # "Pyridine N"
-    set type @atom:462 charge 0.473  # "Pyridine C1"
-    set type @atom:463 charge -0.447  # "Pyridine C2"
-    set type @atom:464 charge 0.227  # "Pyridine C3"
-    set type @atom:465 charge 0.012  # "Pyridine H1"
-    set type @atom:466 charge 0.155  # "Pyridine H2"
-    set type @atom:467 charge 0.065  # "Pyridine H3"
-    set type @atom:468 charge -0.468  # "Pyrazine N"
-    set type @atom:469 charge 0.192  # "Pyrazine CH"
-    set type @atom:470 charge 0.042  # "Pyrazine CH"
-    set type @atom:471 charge -0.839  # "Pyrimidine N"
-    set type @atom:472 charge 0.874  # "Pyrimidine C2"
-    set type @atom:473 charge 0.653  # "Pyrimidine C4"
-    set type @atom:474 charge -0.689  # "Pyrimidine C5"
-    set type @atom:475 charge -0.032  # "Pyrimidine HC2"
-    set type @atom:476 charge 0.011  # "Pyrimidine HC4"
-    set type @atom:477 charge 0.197  # "Pyrimidine HC5"
-    set type @atom:478 charge -0.331  # "Pyridazine N"
-    set type @atom:479 charge 0.378  # "Pyridazine C3"
-    set type @atom:480 charge -0.16  # "Pyridazine C4"
-    set type @atom:481 charge -0.009  # "Pyridazine HC3"
-    set type @atom:482 charge 0.122  # "Pyridazine HC4"
-    set type @atom:483 charge -0.239  # "Pyrrole N"
-    set type @atom:484 charge -0.163  # "Pyrrole C2"
-    set type @atom:485 charge -0.149  # "Pyrrole C3"
-    set type @atom:486 charge 0.317  # "Pyrrole HN"
-    set type @atom:487 charge 0.155  # "Pyrrole HC2"
-    set type @atom:488 charge 0.118  # "Pyrrole HC3"
-    set type @atom:489 charge -0.059  # "Pyrazole N1"
-    set type @atom:490 charge -0.491  # "Pyrazole N2"
-    set type @atom:491 charge 0.246  # "Pyrazole C3"
-    set type @atom:492 charge -0.32  # "Pyrazole C4"
-    set type @atom:493 charge -0.034  # "Pyrazole C5"
-    set type @atom:494 charge 0.301  # "Pyrazole HN1"
-    set type @atom:495 charge 0.072  # "Pyrazole HC3"
-    set type @atom:496 charge 0.15  # "Pyrazole HC4"
-    set type @atom:497 charge 0.135  # "Pyrazole HC5"
-    set type @atom:498 charge -0.257  # "Imidazole N1"
-    set type @atom:499 charge 0.275  # "Imidazole C2"
-    set type @atom:500 charge -0.563  # "Imidazole N3"
-    set type @atom:501 charge 0.185  # "Imidazole C4"
-    set type @atom:502 charge -0.286  # "Imidazole C5"
-    set type @atom:503 charge 0.306  # "Imidazole HN1"
-    set type @atom:504 charge 0.078  # "Imidazole HC2"
-    set type @atom:505 charge 0.075  # "Imidazole HC4"
-    set type @atom:506 charge 0.187  # "Imidazole HC5"
-    set type @atom:507 charge -0.19  # "Furan O"
-    set type @atom:508 charge -0.019  # "Furan C2"
-    set type @atom:509 charge -0.154  # "Furan C3"
-    set type @atom:510 charge 0.142  # "Furan HC2"
-    set type @atom:511 charge 0.126  # "Furan HC3"
-    set type @atom:512 charge -0.257  # "Oxazole O"
-    set type @atom:513 charge 0.511  # "Oxazole C2"
-    set type @atom:514 charge -0.59  # "Oxazole N"
-    set type @atom:515 charge 0.169  # "Oxazole C4"
-    set type @atom:516 charge -0.148  # "Oxazole C5"
-    set type @atom:517 charge 0.043  # "Oxazole HC2"
-    set type @atom:518 charge 0.091  # "Oxazole HC4"
-    set type @atom:519 charge 0.181  # "Oxazole HC5"
-    set type @atom:520 charge -0.122  # "Isoxazole O"
-    set type @atom:521 charge -0.413  # "Isoxazole N"
-    set type @atom:522 charge 0.405  # "Isoxazole C3"
-    set type @atom:523 charge -0.455  # "Isoxazole C4"
-    set type @atom:524 charge 0.25  # "Isoxazole C5"
-    set type @atom:525 charge 0.053  # "Isoxazole HC3"
-    set type @atom:526 charge 0.184  # "Isoxazole HC4"
-    set type @atom:527 charge 0.098  # "Isoxazole HC5"
-    set type @atom:528 charge -0.5  # "Indole N1"
-    set type @atom:529 charge 0.001  # "Indole C2"
-    set type @atom:530 charge -0.39  # "Indole C3"
-    set type @atom:531 charge -0.27  # "Indole C4"
-    set type @atom:532 charge -0.127  # "Indole C5"
-    set type @atom:533 charge -0.108  # "Indole C6"
-    set type @atom:534 charge -0.258  # "Indole C7"
-    set type @atom:535 charge 0.22  # "Indole C8"
-    set type @atom:536 charge 0.225  # "Indole C9"
-    set type @atom:537 charge 0.376  # "Indole HN1"
-    set type @atom:538 charge 0.147  # "Indole HC2"
-    set type @atom:539 charge 0.172  # "Indole HC3"
-    set type @atom:540 charge 0.155  # "Indole HC4"
-    set type @atom:541 charge 0.107  # "Indole HC5"
-    set type @atom:542 charge 0.11  # "Indole HC6"
-    set type @atom:543 charge 0.14  # "Indole HC7"
-    set type @atom:544 charge -0.694  # "Quinoline N1"
-    set type @atom:545 charge 0.425  # "Quinoline C2"
-    set type @atom:546 charge -0.359  # "Quinoline C3"
-    set type @atom:547 charge -0.008  # "Quinoline C4"
-    set type @atom:548 charge -0.197  # "Quinoline C5"
-    set type @atom:549 charge -0.112  # "Quinoline C6"
-    set type @atom:550 charge -0.07  # "Quinoline C7"
-    set type @atom:551 charge -0.307  # "Quinoline C8"
-    set type @atom:552 charge 0.563  # "Quinoline C9"
-    set type @atom:553 charge -0.051  # "Quinoline C10"
-    set type @atom:554 charge 0.028  # "Quinoline HC2"
-    set type @atom:555 charge 0.146  # "Quinoline HC3"
-    set type @atom:556 charge 0.119  # "Quinoline HC4"
-    set type @atom:557 charge 0.133  # "Quinoline HC5"
-    set type @atom:558 charge 0.113  # "Quinoline HC6"
-    set type @atom:559 charge 0.114  # "Quinoline HC7"
-    set type @atom:560 charge 0.157  # "Quinoline HC8"
-    set type @atom:561 charge -0.76  # "Purine N1"
-    set type @atom:562 charge 0.679  # "Purine C2"
-    set type @atom:563 charge -0.788  # "Purine N3"
-    set type @atom:564 charge 0.736  # "Purine C4"
-    set type @atom:565 charge 0.038  # "Purine C5"
-    set type @atom:566 charge 0.343  # "Purine C6"
-    set type @atom:567 charge -0.642  # "Purine N7"
-    set type @atom:568 charge 0.452  # "Purine C8"
-    set type @atom:569 charge -0.682  # "Purine N9"
-    set type @atom:570 charge 0.024  # "Purine HC2"
-    set type @atom:571 charge 0.101  # "Purine HC6"
-    set type @atom:572 charge 0.086  # "Purine HC8"
-    set type @atom:573 charge 0.413  # "Purine HN9"
-    set type @atom:574 charge -0.03  # "Thiazole S"
-    set type @atom:575 charge 0.242  # "Thiazole C2"
-    set type @atom:576 charge -0.515  # "Thiazole N"
-    set type @atom:577 charge 0.228  # "Thiazole C4"
-    set type @atom:578 charge -0.299  # "Thiazole C5"
-    set type @atom:579 charge 0.101  # "Thiazole HC2"
-    set type @atom:580 charge 0.068  # "Thiazole HC4"
-    set type @atom:581 charge 0.205  # "Thiazole HC5"
-    set type @atom:582 charge -0.951  # "1,3,5-Triazine N"
-    set type @atom:583 charge 0.965  # "1,3,5-Triazine CH"
-    set type @atom:584 charge -0.014  # "1,3,5-Triazine CH"
-    set type @atom:585 charge 0.13  # "Serotonin C5-OH"
-    set type @atom:586 charge 0.052  # "Serotonin CH2 on C3"
-    set type @atom:587 charge -0.599  # "1,10-Phenanthroline N"
-    set type @atom:588 charge 0.392  # "1,10-Phenanthroline C2"
-    set type @atom:589 charge -0.348  # "1,10-Phenanthroline C3"
-    set type @atom:590 charge 0.02  # "1,10-Phenanthroline C4"
-    set type @atom:591 charge -0.042  # "1,10-Phenanthroline C12"
-    set type @atom:592 charge 0.347  # "1,10-Phenanthroline C11"
-    set type @atom:593 charge -0.196  # "1,10-Phenanthroline C5"
-    set type @atom:594 charge 0.032  # "1,10-Phenanthroline HC2"
-    set type @atom:595 charge 0.146  # "1,10-Phenanthroline HC3"
-    set type @atom:596 charge 0.108  # "1,10-Phenanthroline HC4"
-    set type @atom:597 charge 0.14  # "1,10-Phenanthroline HC5"
-    set type @atom:598 charge 0.122  # "1-Methylimidazole N1"
-    set type @atom:599 charge 0.166  # "1-Methylimidazole C2"
-    set type @atom:600 charge -0.58  # "1-Methylimidazole N3"
-    set type @atom:601 charge 0.173  # "1-Methylimidazole C4"
-    set type @atom:602 charge -0.395  # "1-Methylimidazole C5"
-    set type @atom:603 charge -0.199  # "1-Methylimidazole CH3-"
-    set type @atom:604 charge 0.118  # "1-Methylimidazole HC2"
-    set type @atom:605 charge 0.093  # "1-Methylimidazole HC4"
-    set type @atom:606 charge 0.208  # "1-Methylimidazole HC5"
-    set type @atom:607 charge 0.098  # "1-Methylimidazole CH3-"
-    set type @atom:608 charge -0.139  # "1-Et Imidazole RCH2-"
-    set type @atom:609 charge -0.079  # "1-iPr Imidazole R2CH-"
-    set type @atom:610 charge 0.099  # "1-MeO-Me-Imidazole CH2"
-    set type @atom:611 charge -0.168  # "2-Me Pyridine CH3"
-    set type @atom:612 charge -0.108  # "2-Et Pyridine CH2"
-    set type @atom:613 charge -0.189  # "3-Me Pyridazine CH3"
-    set type @atom:614 charge -0.129  # "3-Et Pyridazine CH2"
-    set type @atom:615 charge -0.169  # "4-Me Pyrimidine CH3"
-    set type @atom:616 charge -0.109  # "4-Et Pyrimidine CH2"
-    set type @atom:617 charge -0.138  # "2-Me Pyrazine CH3"
-    set type @atom:618 charge -0.078  # "2-Et Pyrazine CH2"
-    set type @atom:619 charge -0.025  # "2-Me Pyrrole CH3"
-    set type @atom:620 charge 0.035  # "2-Et Pyrrole CH2"
-    set type @atom:621 charge -0.038  # "2-Me Furan CH3"
-    set type @atom:622 charge 0.022  # "2-Et Furan CH2"
-    set type @atom:623 charge -0.334  # "6-Mercaptopurine SH"
-    set type @atom:624 charge 0.255  # "6-Mercaptopurine SH"
-    set type @atom:625 charge 0.523  # "6-Mercaptopurine C6"
-    set type @atom:626 charge 0.5  # "Beta-Lactam N-C=O"
-    set type @atom:627 charge -0.14  # "Beta-Lactam N-C=O"
-    set type @atom:628 charge 0.2275  # "Penicillin CH-N"
-    set type @atom:629 charge 0.14  # "Penicillin CH-CO"
-    set type @atom:630 charge -0.008  # "3-Me Indole CH3"
-    set type @atom:631 charge 0.588  # "2-Phenyl Pyridine C2"
-    set type @atom:632 charge -0.103  # "2-Phenyl Pyridine C2'"
-    set type @atom:633 charge -0.332  # "2-Phenyl Pyridine C3"
-    set type @atom:634 charge 0.04  # "2-Phenyl Pyridine C3'"
-    set type @atom:635 charge 0.342  # "2-Phenyl Pyridine C4"
-    set type @atom:636 charge -0.05  # "2-Phenyl Pyridine C4'"
-    set type @atom:637 charge -0.205  # "Diphenyl Thioether S"
-    set type @atom:638 charge 3.0  # "Actinium Ion Ac+3"
-    set type @atom:639 charge 4.0  # "Thorium Ion Th+4"
-    set type @atom:640 charge 3.0  # "Americium Ion Am+3"
-    set type @atom:641 charge 0.619  # "t-Butyl Cation C+"
-    set type @atom:642 charge -0.395  # "t-Butyl Cation CH3-"
-    set type @atom:643 charge 0.174  # "t-Butyl Cation CH3-"
-    set type @atom:644 charge 3.0  # "Lanthanum Ion La+3"
-    set type @atom:645 charge 3.0  # "Neodymium Ion Nd+3"
-    set type @atom:646 charge 3.0  # "Europium Ion Eu+3"
-    set type @atom:647 charge 3.0  # "Gadolinium Ion Gd+3"
-    set type @atom:648 charge 3.0  # "Ytterbium Ion Yb+3"
-    set type @atom:649 charge -0.344  # "Cl..CH3..Cl- Sn2 TS"
-    set type @atom:650 charge -0.628  # "Cl..CH3..Cl- Sn2 TS"
-    set type @atom:651 charge 0.2  # "Cl..CH3..Cl- Sn2 TS"
-    set type @atom:652 charge -0.12  # "Cyclopropane -CH2-"
-    set type @atom:653 charge -0.06  # "Cyclopropane -CHR-"
-    set type @atom:654 charge 0.0  # "Cyclopropane -CR2-"
-    set type @atom:655 charge -0.23  # "Cyclopentadienyl Anion"
-    set type @atom:656 charge 0.03  # "Cyclopentadienyl Anion"
-    set type @atom:657 charge -0.099  # "Cyclopentadienyl Radical"
-    set type @atom:658 charge 0.099  # "Cyclopentadienyl Radical"
-    set type @atom:659 charge 0.22  # "Fluorobenzene CF"
-    set type @atom:660 charge -0.22  # "Fluorobenzene CF"
-    set type @atom:661 charge 0.13  # "Hexafluorobenzene CF"
-    set type @atom:662 charge -0.13  # "Hexafluorobenzene CF"
-    set type @atom:663 charge -0.22  # "Bromide -CH2-Br (UA)"
-    set type @atom:664 charge 0.22  # "Bromide -CH2-Br (UA)"
-    set type @atom:665 charge 0.15  # "TrifluoroMeBenzene C-CF3"
-    set type @atom:666 charge 0.45  # "TrifluoroMeBenzene CF3-"
-    set type @atom:667 charge -0.2  # "TrifluoroMeBenzene CF3-"
-    set type @atom:668 charge 0.2  # "Difluorobenzene CF"
-    set type @atom:669 charge -0.2  # "Difluorobenzene CF"
-    set type @atom:670 charge 0.2  # "Bromobenzene CBr"
-    set type @atom:671 charge -0.2  # "Bromobenzene CBr"
-    set type @atom:672 charge 0.1  # "Iodobenzene CI"
-    set type @atom:673 charge -0.1  # "Iodobenzene CI"
-    set type @atom:674 charge 0.055  # "cProp/cBut Benzene C-Ar"
-    set type @atom:675 charge -0.22  # "Thiophenol SH"
-    set type @atom:676 charge 0.065  # "Thiophenol C-SH"
-    set type @atom:677 charge 0.013  # "Benzamidine CG"
-    set type @atom:678 charge -0.106  # "Benzamidine CD"
-    set type @atom:679 charge -0.09  # "Benzamidine CE"
-    set type @atom:680 charge -0.119  # "Benzamidine CZ"
-    set type @atom:681 charge 0.141  # "Benzamidine HCD"
-    set type @atom:682 charge 0.129  # "Benzamidine HCE"
-    set type @atom:683 charge 0.827  # "Benzamidine C+"
-    set type @atom:684 charge -0.885  # "Benzamidine -NH2"
-    set type @atom:685 charge 0.426  # "Benzamidine H1-N"
-    set type @atom:686 charge 0.465  # "Benzamidine H2-N"
-    set type @atom:687 charge 0.119  # "Benzamidine HCG"
-    set type @atom:688 charge -0.02  # "Neutral MeGdn CH3-"
-    set type @atom:689 charge 0.04  # "Neutral ARG CD"
-    set type @atom:690 charge -0.62  # "Neutral ARG NE"
-    set type @atom:691 charge -0.785  # "Neutral ARG N1 (HN=C)"
-    set type @atom:692 charge -0.785  # "Neutral ARG N2 (H2N-C)"
-    set type @atom:693 charge 0.55  # "Neutral ARG CZ (>C=)"
-    set type @atom:694 charge -0.56  # "Alkyl Nitrile -CN"
-    set type @atom:695 charge 0.46  # "Alkyl Nitrile -CN"
-    set type @atom:696 charge -0.08  # "Acetonitrile CH3-CN"
-    set type @atom:697 charge -0.02  # "Alkyl Nitrile RCH2-CN"
-    set type @atom:698 charge 0.04  # "Alkyl Nitrile R2CH-CN"
-    set type @atom:699 charge 0.1  # "Alkyl Nitrile R3C-CN"
-    set type @atom:700 charge 0.06  # "Alkyl Nitrile H-C-CN"
-    set type @atom:701 charge 0.54  # "Nitroalkane -NO2"
-    set type @atom:702 charge -0.37  # "Nitroalkane -NO2"
-    set type @atom:703 charge 0.02  # "Nitromethane CH3-NO2"
-    set type @atom:704 charge 0.06  # "Nitroalkane H-C-NO2"
-    set type @atom:705 charge 0.08  # "Nitroalkane RCH2-NO2"
-    set type @atom:706 charge 0.14  # "Nitroalkane R2CH-NO2"
-    set type @atom:707 charge 0.2  # "Nitroalkane R3C-NO2"
-    set type @atom:708 charge 0.65  # "Nitrobenzene -NO2"
-    set type @atom:709 charge 0.09  # "Nitrobenzene C-NO2"
-    set type @atom:710 charge 0.035  # "Benzonitrile -CH2-"
-    set type @atom:711 charge -0.9  # "Neutral Benzamidine N"
-    set type @atom:712 charge -0.5  # "Propylene Carbonate C=O"
-    set type @atom:713 charge 0.86  # "Propylene Carbonate C=O"
-    set type @atom:714 charge -0.45  # "Propylene Carbonate C-O"
-    set type @atom:715 charge 0.21  # "Propylene Carbonate CH2"
-    set type @atom:716 charge 0.16  # "Propylene Carbonate CH"
-    set type @atom:717 charge -0.1  # "Propylene Carbonate CH3"
-    set type @atom:718 charge 0.03  # "Propylene Carbonate CH2"
-    set type @atom:719 charge 0.03  # "Propylene Carbonate CH"
-    set type @atom:720 charge 0.06  # "Propylene Carbonate CH3"
-    set type @atom:721 charge -0.78  # "GTP O-(POn)2"
-    set type @atom:722 charge 0.9684  # "Phosphonium R4P+"
-    set type @atom:723 charge -0.5081  # "Phosphonium CH3-PR3+"
-    set type @atom:724 charge -0.008  # "Phosphonium RCH2-PR3+"
-    set type @atom:725 charge 0.172  # "Phosphonium CH3-PR3+"
-    set type @atom:726 charge 1.34  # "Hexafluorophosphate Ion"
-    set type @atom:727 charge -0.39  # "Hexafluorophosphate Ion"
-    set type @atom:728 charge 0.794  # "Nitrate Ion NO3-"
-    set type @atom:729 charge -0.598  # "Nitrate Ion NO3-"
-    set type @atom:730 charge -0.9  # "Amine RNH2"
-    set type @atom:731 charge -0.78  # "Amine R2NH"
-    set type @atom:732 charge -0.63  # "Amine R3N"
-    set type @atom:733 charge 0.0  # "Amine CH3-NH2"
-    set type @atom:734 charge 0.02  # "Amine CH3-NHR"
-    set type @atom:735 charge 0.03  # "Amine CH3-NR2"
-    set type @atom:736 charge 0.06  # "Amine RCH2-NH2"
-    set type @atom:737 charge 0.08  # "Amine RCH2-NHR"
-    set type @atom:738 charge 0.09  # "Amine RCH2-NR2"
-    set type @atom:739 charge 0.36  # "Amine RNH2"
-    set type @atom:740 charge 0.38  # "Amine R2NH"
-    set type @atom:741 charge 0.06  # "Amine H-C-N"
-    set type @atom:742 charge 0.12  # "Amine R2CH-NH2"
-    set type @atom:743 charge 0.18  # "Amine R3C-NH2"
-    set type @atom:744 charge 0.14  # "Amine R2CH-NHR"
-    set type @atom:745 charge 0.15  # "Amine R2CH-NR2"
-    set type @atom:746 charge 0.18  # "Aniline C-NH2"
-    set type @atom:747 charge 0.2  # "N-Me Aniline C-NHR"
-    set type @atom:748 charge 0.21  # "N-DiMe Aniline C-NR2"
-    set type @atom:749 charge 0.115  # "Benzyl Amine -CH2NH2"
-    set type @atom:750 charge 0.175  # "Benzyl Amine -CHRNH2"
-    set type @atom:751 charge 0.235  # "Benzyl Amine -CR2NH2"
-    set type @atom:752 charge 0.195  # "Benzyl Ether -CH2OR"
-    set type @atom:753 charge 0.1525  # "Benzyl Sulfide -CH2SH"
-    set type @atom:754 charge 0.135  # "Benzyl Amine -CH2NHR"
-    set type @atom:755 charge -0.21  # "Alkyne HCC-"
-    set type @atom:756 charge 0.2  # "Alkyne HCC-"
-    set type @atom:757 charge 0.01  # "Alkyne RCCH R w/ 2/3 H"
-    set type @atom:758 charge 0.01  # "Alkyne RCCH R w/ 1 H"
-    set type @atom:759 charge 0.01  # "Alkyne RCCH R w/ O H/Ph"
-    set type @atom:760 charge 0.06  # "Alkyne H-C-CC-"
-    set type @atom:761 charge 0.45  # "A & G Sugar C1'"
-    set type @atom:762 charge 0.48  # "C Sugar C1'"
-    set type @atom:763 charge 0.51  # "U & T Sugar C1'"
-    set type @atom:764 charge -0.655  # "Sugar O5'"
-    set type @atom:765 charge 0.39  # "Sugar H3' (-OH)"
-    set type @atom:766 charge -0.5  # "A & G Nucleoside N9"
-    set type @atom:767 charge -0.56  # "C Nucleoside N1"
-    set type @atom:768 charge -0.6  # "U & T Nucleoside N1"
-    set type @atom:769 charge 0.0  # "Alkyne RCCR"
-    set type @atom:770 charge -0.1  # "Ammonium R3NH+"
-    set type @atom:771 charge 0.29  # "Ammonium R3NH+"
-    set type @atom:772 charge 0.09  # "Ammonium CH3-NHR2+"
-    set type @atom:773 charge 0.15  # "Ammonium RCH2-NHR2+"
-    set type @atom:774 charge 0.21  # "Ammonium R2CH-NHR2+"
-    set type @atom:775 charge 0.27  # "Ammonium R3C-NHR2+"
-    set type @atom:776 charge 0.096  # "2-Phenyl Furan C2"
-    set type @atom:777 charge -0.039  # "2-Phenyl Furan C3"
-    set type @atom:778 charge 0.027  # "2-Phenyl Furan C2'"
-    set type @atom:779 charge 0.011  # "2-Phenyl Furan C3'"
-    set type @atom:780 charge 0.074  # "GLY Zwitterion HA"
-    set type @atom:781 charge -0.029  # "GLY Zwitterion CA"
-    set type @atom:782 charge 0.7  # "GLY Zwitterion C"
-    set type @atom:783 charge -0.352  # "GLY Zwitterion N"
-    set type @atom:784 charge -0.709  # "GLY Zwitterion O"
-    set type @atom:785 charge 0.317  # "GLY Zwitterion HN"
-    set type @atom:786 charge -0.22  # "Alkyl Fluoride C-F"
-    set type @atom:787 charge 0.02  # "Alkyl Fluoride RCH2-F"
-    set type @atom:788 charge 0.1  # "Alkyl Fluoride H-C-F"
-    set type @atom:789 charge 0.12  # "Alkyl Fluoride R2CH-F"
-    set type @atom:790 charge 0.22  # "Alkyl Fluoride R3C-F"
-    set type @atom:791 charge 0.36  # "Perfluoroalkane CF3-"
-    set type @atom:792 charge 0.24  # "Perfluoroalkane -CF2-"
-    set type @atom:793 charge 0.12  # "Perfluoroalkane >CF-"
-    set type @atom:794 charge 0.48  # "Tetrafluoromethane CF4"
-    set type @atom:795 charge -0.12  # "Perfluoroalkane C-F"
-    set type @atom:796 charge 0.25  # "DifluoroMeBenzene -CHF2"
-    set type @atom:797 charge 0.15  # "DifluoroMeBenzene -CHF2"
-    set type @atom:798 charge -0.08  # "Fluoroacetate FCH2-COO-"
-    set type @atom:799 charge -0.106  # "Chloroacetate ClCH2-COO-"
-    set type @atom:800 charge -0.2  # "Alkyl Chloride C-Cl"
-    set type @atom:801 charge -0.006  # "Alkyl Chloride RCH2-Cl"
-    set type @atom:802 charge 0.103  # "Alkyl Chloride H-C-Cl"
-    set type @atom:803 charge 0.097  # "Alkyl Chloride R2CH-Cl"
-    set type @atom:804 charge 0.2  # "Alkyl Chloride R3C-Cl"
-    set type @atom:805 charge -0.2  # "Alkyl Bromide C-Br"
-    set type @atom:806 charge -0.006  # "Alkyl Bromide RCH2-Br"
-    set type @atom:807 charge 0.103  # "Alkyl Bromide H-C-Br"
-    set type @atom:808 charge 0.097  # "Alkyl Bromide R2CH-Br"
-    set type @atom:809 charge 0.2  # "Alkyl Bromide R3C-Br"
-    set type @atom:810 charge -0.08  # "Acyl Fluoride F-C=O"
-    set type @atom:811 charge -0.08  # "Acyl Chloride Cl-C=O"
-    set type @atom:812 charge -0.08  # "Acyl Bromide Br-C=O"
-    set type @atom:813 charge 0.1  # "Trifluoroanisole C-OCF3"
-    set type @atom:814 charge -0.25  # "Trifluoroanisole -OCF3"
-    set type @atom:815 charge 0.6  # "Trifluoroanisole -OCF3"
-    set type @atom:816 charge -0.15  # "Trifluoroanisole -OCF3"
-    set type @atom:817 charge -0.025  # "N-Me,N-PhAcetamide N"
-    set type @atom:818 charge -0.045  # "N-Me,N-PhAcetamide Cipso"
-    set type @atom:819 charge 0.145  # "Benzyl Amine -CH2NR2"
-    set type @atom:820 charge 0.888  # "Alkyl Hydroxamic Acid C"
-    set type @atom:821 charge 1.003  # "Aryl Hydroxamic Acid C"
-    set type @atom:822 charge -0.658  # "Hydroxamic Acid C=O"
-    set type @atom:823 charge -0.634  # "Hydroxamic Acid N"
-    set type @atom:824 charge 0.411  # "Hydroxamic Acid HN"
-    set type @atom:825 charge -0.442  # "Hydroxamic Acid OH"
-    set type @atom:826 charge 0.435  # "Hydroxamic Acid OH"
-    set type @atom:827 charge 0.225  # "Benzyl Ether -CHROR"
-    set type @atom:828 charge 0.255  # "Benzyl Ether -CR2OR"
-    set type @atom:829 charge -0.034  # "3-Phenyl Pyrrole C3"
-    set type @atom:830 charge 0.003  # "3-Phenyl Pyrrole C3'"
-    set type @atom:831 charge 0.3  # "4-Phenyl Imidazole C4"
-    set type @atom:832 charge -0.04  # "4-Phenyl Imidazole C4'"
-    set type @atom:833 charge -0.0575  # "Diphenylmethane Cipso"
-    set type @atom:834 charge 2.0  # "Zinc Ion Zn+2"
-    set type @atom:835 charge -0.07  # "Alkyl Iodide RCH2-I"
-    set type @atom:836 charge 0.03  # "Alkyl Iodide R2CH-I"
-    set type @atom:837 charge 0.13  # "Alkyl Iodide R3C-I"
-    set type @atom:838 charge -0.13  # "Alkyl Iodide C-I"
-    set type @atom:839 charge 0.1  # "Alkyl Iodide H-C-I"
-    set type @atom:840 charge -0.685  # "N-Ph Sulfonamide -NHPh"
-    set type @atom:841 charge 0.155  # "N-Ph Sulfonamide Cipso"
-    set type @atom:842 charge -0.1  # "Benzoate C-COO-"
-    set type @atom:843 charge -0.427  # "N-Phenyl Urea N"
-    set type @atom:844 charge 0.218  # "N-Phenyl Urea Cipso"
-    set type @atom:845 charge 0.6  # "Tertiary Amide -CO-NR2"
-    set type @atom:846 charge -0.6  # "Tertiary Amide -CO-NR2"
-    set type @atom:847 charge -0.36  # "Tertiary Amide -CO-NR2"
-    set type @atom:848 charge 0.0  # "Tertiary Amide -NRCH3"
-    set type @atom:849 charge 0.06  # "Tertiary Amide -NRCH2R"
-    set type @atom:850 charge 0.12  # "Tertiary Amide -NRCHR2"
-    set type @atom:851 charge 0.18  # "Tertiary Amide -NRCR3"
-    set type @atom:852 charge 0.06  # "Tertiary Amide H-C-N"
-    set type @atom:853 charge 0.57  # "Tertiary Formamide C=O"
-    set type @atom:854 charge -0.57  # "Tertiary Formamide C=O"
-    set type @atom:855 charge 0.0  # "Tertiary Formamide H-C=O"
-    set type @atom:856 charge 0.02  # "B2-Peptide CA"
-    set type @atom:857 charge -0.04  # "B3-Peptide CA Main/N-Ter"
-    set type @atom:858 charge 0.0  # "B3-Pep CB GLY Main/C-Ter"
-    set type @atom:859 charge 0.06  # "B3-Pep CB ALA Main/C-Ter"
-    set type @atom:860 charge -0.07  # "B3-Pep CB PRO Main/C-Ter"
-    set type @atom:861 charge -0.14  # "B3-Peptide CA C-Ter"
-    set type @atom:862 charge 0.17  # "B3-Peptide CB ALA N-Ter"
-    set type @atom:863 charge 0.11  # "B3-Peptide CB GLY N-Ter"
-    set type @atom:864 charge 0.15  # "B3-Peptide CB PRO N-Ter"
-    set type @atom:865 charge 0.17  # "B3-Peptide CE PRO N-Ter"
-    set type @atom:866 charge 1.0  # "Alkyl Silane R4Si"
-    set type @atom:867 charge 0.85  # "Alkyl Silane R3SiH"
-    set type @atom:868 charge 0.7  # "Alkyl Silane R2SiH2"
-    set type @atom:869 charge 0.55  # "Alkyl Silane RSiH3"
-    set type @atom:870 charge -0.1  # "Alkyl Silane H-C-Si"
-    set type @atom:871 charge -0.43  # "Methyl Silane CH3-Si"
-    set type @atom:872 charge -0.37  # "Alkyl Silane RCH2-Si"
-    set type @atom:873 charge -0.31  # "Alkyl Silane R2CH-Si"
-    set type @atom:874 charge -0.25  # "Alkyl Silane R3C-Si"
-    set type @atom:875 charge -1.0  # "Fluoride Ion (GBSA)"
-    set type @atom:876 charge -1.0  # "Chloride Ion (GBSA)"
-    set type @atom:877 charge -1.0  # "Bromide Ion (GBSA)"
-    set type @atom:878 charge -1.0  # "Iodide Ion (GBSA)"
-    set type @atom:879 charge 1.0  # "Lithium Ion (GBSA)"
-    set type @atom:880 charge 1.0  # "Sodium Ion (GBSA)"
-    set type @atom:881 charge 1.0  # "Potassium Ion (GBSA)"
-    set type @atom:882 charge 1.0  # "Rubidium Ion (GBSA)"
-    set type @atom:883 charge 1.0  # "Cesium Ion (GBSA)"
-    set type @atom:884 charge 2.0  # "Magnesium Ion (GBSA)"
-    set type @atom:885 charge 2.0  # "Calcium Ion (GBSA)"
-    set type @atom:886 charge 2.0  # "Strontium Ion (GBSA)"
-    set type @atom:887 charge 2.0  # "Barium Ion (GBSA)"
-    set type @atom:888 charge -0.05  # "Ammonium CH3-NR3+"
-    set type @atom:889 charge 0.05  # "Ammonium RCH2-NR3+"
-    set type @atom:890 charge 0.15  # "Ammonium R2CH-NR3+"
-    set type @atom:891 charge 0.25  # "Ammonium R3C-NR3+"
-    set type @atom:892 charge 0.1  # "Ammonium CH3-NR3+"
-    set type @atom:893 charge 0.115  # "Anilinium Ar-NR3+"
-    set type @atom:894 charge 0.135  # "Anilinium C-NR3+"
-    set type @atom:895 charge 0.015  # "Anilinium Ar-NHR2+"
-    set type @atom:896 charge 0.155  # "Anilinium C-NHR2+"
-    set type @atom:897 charge 0.0  # "Triene R2-C= (mid C=C)"
-    set type @atom:898 charge -0.115  # "Triene RH-C= (mid C=C)"
-    set type @atom:899 charge 0.15  # "Allene/Ketene H-C=C=X"
-    set type @atom:900 charge -0.25  # "Allene/Ketene H2C=C=X"
-    set type @atom:901 charge -0.1  # "Allene/Ketene HRC=C=X"
-    set type @atom:902 charge 0.05  # "Allene/Ketene R2C=C=X"
-    set type @atom:903 charge -0.1  # "Allene =C="
-    set type @atom:904 charge 0.2  # "Ketene =C="
-    set type @atom:905 charge -0.25  # "Ketene C=O"
-    set type @atom:906 charge 0.088  # "N-Me-HIS CB"
-  } #(end of atom partial charges)
-
-
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-  } #(end of atom masses)
-
-
-  # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
-  #   Each type of atom has a separate ID used for looking up bond parameters
-  #   and a separate ID for looking up 3-body angle interaction parameters
-  #   and a separate ID for looking up 4-body dihedral interaction parameters
-  #   and a separate ID for looking up 4-body improper interaction parameters
-  #   The complete @atom type name includes ALL of these ID numbers.  There's
-  #   no need to force the end-user to type the complete name of each atom.
-  #   The "replace" command used below informs moltemplate that the short
-  #   @atom names we have been using abovee are equivalent to the complete
-  #   @atom names used below:
-
-  replace{ @atom:1 @atom:1_b001_a001_d001_i001 }
-  replace{ @atom:2 @atom:2_b002_a002_d002_i002 }
-  replace{ @atom:3 @atom:3_b003_a003_d003_i003 }
-  replace{ @atom:4 @atom:4_b004_a004_d004_i004 }
-  replace{ @atom:5 @atom:5_b005_a005_d005_i005 }
-  replace{ @atom:6 @atom:6_b006_a006_d006_i006 }
-  replace{ @atom:7 @atom:7_b007_a007_d007_i007 }
-  replace{ @atom:8 @atom:8_b008_a008_d008_i008 }
-  replace{ @atom:9 @atom:9_b006_a006_d006_i006 }
-  replace{ @atom:10 @atom:10_b006_a006_d006_i006 }
-  replace{ @atom:11 @atom:11_b006_a006_d006_i006 }
-  replace{ @atom:12 @atom:12_b006_a006_d006_i006 }
-  replace{ @atom:13 @atom:13_b002_a002_d002_i002 }
-  replace{ @atom:14 @atom:14_b009_a009_d009_i009 }
-  replace{ @atom:15 @atom:15_b010_a010_d010_i010 }
-  replace{ @atom:16 @atom:16_b011_a011_d011_i011 }
-  replace{ @atom:17 @atom:17_b012_a012_d012_i012 }
-  replace{ @atom:18 @atom:18_b013_a013_d013_i013 }
-  replace{ @atom:19 @atom:19_b014_a014_d014_i014 }
-  replace{ @atom:20 @atom:20_b005_a005_d005_i005 }
-  replace{ @atom:21 @atom:21_b007_a007_d007_i007 }
-  replace{ @atom:22 @atom:22_b006_a006_d006_i006 }
-  replace{ @atom:23 @atom:23_b002_a002_d002_i002 }
-  replace{ @atom:24 @atom:24_b015_a015_d015_i015 }
-  replace{ @atom:25 @atom:25_b015_a015_d015_i015 }
-  replace{ @atom:26 @atom:26_b016_a016_d016_i016 }
-  replace{ @atom:27 @atom:27_b016_a016_d016_i016 }
-  replace{ @atom:28 @atom:28_b017_a017_d017_i017 }
-  replace{ @atom:29 @atom:29_b017_a017_d017_i017 }
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-  replace{ @atom:633 @atom:633_b086_a086_d086_i086 }
-  replace{ @atom:634 @atom:634_b086_a086_d086_i086 }
-  replace{ @atom:635 @atom:635_b086_a086_d086_i086 }
-  replace{ @atom:636 @atom:636_b086_a086_d086_i086 }
-  replace{ @atom:637 @atom:637_b016_a016_d016_i016 }
-  replace{ @atom:638 @atom:638_b092_a092_d092_i092 }
-  replace{ @atom:639 @atom:639_b093_a093_d093_i093 }
-  replace{ @atom:640 @atom:640_b094_a094_d094_i094 }
-  replace{ @atom:641 @atom:641_b095_a095_d095_i095 }
-  replace{ @atom:642 @atom:642_b013_a013_d013_i013 }
-  replace{ @atom:643 @atom:643_b046_a046_d046_i046 }
-  replace{ @atom:644 @atom:644_b096_a096_d096_i096 }
-  replace{ @atom:645 @atom:645_b097_a097_d097_i097 }
-  replace{ @atom:646 @atom:646_b098_a098_d098_i098 }
-  replace{ @atom:647 @atom:647_b099_a099_d099_i099 }
-  replace{ @atom:648 @atom:648_b100_a100_d100_i100 }
-  replace{ @atom:649 @atom:649_b047_a047_d047_i047 }
-  replace{ @atom:650 @atom:650_b021_a021_d021_i021 }
-  replace{ @atom:651 @atom:651_b046_a046_d046_i046 }
-  replace{ @atom:652 @atom:652_b091_a091_d091_i091 }
-  replace{ @atom:653 @atom:653_b091_a091_d091_i091 }
-  replace{ @atom:654 @atom:654_b091_a091_d091_i091 }
-  replace{ @atom:655 @atom:655_b048_a048_d048_i048 }
-  replace{ @atom:656 @atom:656_b049_a049_d049_i049 }
-  replace{ @atom:657 @atom:657_b048_a048_d048_i048 }
-  replace{ @atom:658 @atom:658_b049_a049_d049_i049 }
-  replace{ @atom:659 @atom:659_b048_a048_d048_i048 }
-  replace{ @atom:660 @atom:660_b001_a001_d001_i001 }
-  replace{ @atom:661 @atom:661_b048_a048_d048_i048 }
-  replace{ @atom:662 @atom:662_b001_a001_d001_i001 }
-  replace{ @atom:663 @atom:663_b065_a065_d065_i065 }
-  replace{ @atom:664 @atom:664_b002_a002_d002_i002 }
-  replace{ @atom:665 @atom:665_b048_a048_d048_i048 }
-  replace{ @atom:666 @atom:666_b013_a013_d013_i013 }
-  replace{ @atom:667 @atom:667_b001_a001_d001_i001 }
-  replace{ @atom:668 @atom:668_b048_a048_d048_i048 }
-  replace{ @atom:669 @atom:669_b001_a001_d001_i001 }
-  replace{ @atom:670 @atom:670_b048_a048_d048_i048 }
-  replace{ @atom:671 @atom:671_b065_a065_d065_i065 }
-  replace{ @atom:672 @atom:672_b048_a048_d048_i048 }
-  replace{ @atom:673 @atom:673_b066_a066_d066_i066 }
-  replace{ @atom:674 @atom:674_b091_a091_d091_i091 }
-  replace{ @atom:675 @atom:675_b015_a015_d015_i015 }
-  replace{ @atom:676 @atom:676_b048_a048_d048_i048 }
-  replace{ @atom:677 @atom:677_b048_a048_d048_i048 }
-  replace{ @atom:678 @atom:678_b048_a048_d048_i048 }
-  replace{ @atom:679 @atom:679_b048_a048_d048_i048 }
-  replace{ @atom:680 @atom:680_b048_a048_d048_i048 }
-  replace{ @atom:681 @atom:681_b049_a049_d049_i049 }
-  replace{ @atom:682 @atom:682_b049_a049_d049_i049 }
-  replace{ @atom:683 @atom:683_b048_a048_d048_i048 }
-  replace{ @atom:684 @atom:684_b055_a055_d055_i055 }
-  replace{ @atom:685 @atom:685_b045_a045_d045_i045 }
-  replace{ @atom:686 @atom:686_b045_a045_d045_i045 }
-  replace{ @atom:687 @atom:687_b049_a049_d049_i049 }
-  replace{ @atom:688 @atom:688_b013_a013_d013_i013 }
-  replace{ @atom:689 @atom:689_b013_a013_d013_i013 }
-  replace{ @atom:690 @atom:690_b101_a101_d101_i101 }
-  replace{ @atom:691 @atom:691_b056_a056_d056_i056 }
-  replace{ @atom:692 @atom:692_b101_a101_d101_i101 }
-  replace{ @atom:693 @atom:693_b048_a048_d048_i048 }
-  replace{ @atom:694 @atom:694_b018_a018_d018_i018 }
-  replace{ @atom:695 @atom:695_b019_a019_d019_i019 }
-  replace{ @atom:696 @atom:696_b013_a013_d013_i013 }
-  replace{ @atom:697 @atom:697_b013_a013_d013_i013 }
-  replace{ @atom:698 @atom:698_b013_a013_d013_i013 }
-  replace{ @atom:699 @atom:699_b013_a013_d013_i013 }
-  replace{ @atom:700 @atom:700_b046_a046_d046_i046 }
-  replace{ @atom:701 @atom:701_b102_a102_d102_i102 }
-  replace{ @atom:702 @atom:702_b103_a103_d103_i103 }
-  replace{ @atom:703 @atom:703_b013_a013_d013_i013 }
-  replace{ @atom:704 @atom:704_b046_a046_d046_i046 }
-  replace{ @atom:705 @atom:705_b013_a013_d013_i013 }
-  replace{ @atom:706 @atom:706_b013_a013_d013_i013 }
-  replace{ @atom:707 @atom:707_b013_a013_d013_i013 }
-  replace{ @atom:708 @atom:708_b102_a102_d102_i102 }
-  replace{ @atom:709 @atom:709_b048_a048_d048_i048 }
-  replace{ @atom:710 @atom:710_b013_a013_d013_i013 }
-  replace{ @atom:711 @atom:711_b056_a056_d056_i056 }
-  replace{ @atom:712 @atom:712_b004_a004_d004_i004 }
-  replace{ @atom:713 @atom:713_b003_a003_d003_i003 }
-  replace{ @atom:714 @atom:714_b020_a020_d020_i020 }
-  replace{ @atom:715 @atom:715_b013_a013_d013_i013 }
-  replace{ @atom:716 @atom:716_b013_a013_d013_i013 }
-  replace{ @atom:717 @atom:717_b013_a013_d013_i013 }
-  replace{ @atom:718 @atom:718_b046_a046_d046_i046 }
-  replace{ @atom:719 @atom:719_b046_a046_d046_i046 }
-  replace{ @atom:720 @atom:720_b046_a046_d046_i046 }
-  replace{ @atom:721 @atom:721_b020_a020_d020_i020 }
-  replace{ @atom:722 @atom:722_b104_a104_d104_i104 }
-  replace{ @atom:723 @atom:723_b013_a013_d013_i013 }
-  replace{ @atom:724 @atom:724_b013_a013_d013_i013 }
-  replace{ @atom:725 @atom:725_b046_a046_d046_i046 }
-  replace{ @atom:726 @atom:726_b064_a064_d064_i064 }
-  replace{ @atom:727 @atom:727_b001_a001_d001_i001 }
-  replace{ @atom:728 @atom:728_b024_a024_d024_i024 }
-  replace{ @atom:729 @atom:729_b004_a004_d004_i004 }
-  replace{ @atom:730 @atom:730_b044_a044_d044_i044 }
-  replace{ @atom:731 @atom:731_b044_a044_d044_i044 }
-  replace{ @atom:732 @atom:732_b044_a044_d044_i044 }
-  replace{ @atom:733 @atom:733_b013_a013_d013_i013 }
-  replace{ @atom:734 @atom:734_b013_a013_d013_i013 }
-  replace{ @atom:735 @atom:735_b013_a013_d013_i013 }
-  replace{ @atom:736 @atom:736_b013_a013_d013_i013 }
-  replace{ @atom:737 @atom:737_b013_a013_d013_i013 }
-  replace{ @atom:738 @atom:738_b013_a013_d013_i013 }
-  replace{ @atom:739 @atom:739_b045_a045_d045_i045 }
-  replace{ @atom:740 @atom:740_b045_a045_d045_i045 }
-  replace{ @atom:741 @atom:741_b046_a046_d046_i046 }
-  replace{ @atom:742 @atom:742_b013_a013_d013_i013 }
-  replace{ @atom:743 @atom:743_b013_a013_d013_i013 }
-  replace{ @atom:744 @atom:744_b013_a013_d013_i013 }
-  replace{ @atom:745 @atom:745_b013_a013_d013_i013 }
-  replace{ @atom:746 @atom:746_b048_a048_d048_i048 }
-  replace{ @atom:747 @atom:747_b048_a048_d048_i048 }
-  replace{ @atom:748 @atom:748_b048_a048_d048_i048 }
-  replace{ @atom:749 @atom:749_b013_a013_d013_i013 }
-  replace{ @atom:750 @atom:750_b013_a013_d013_i013 }
-  replace{ @atom:751 @atom:751_b013_a013_d013_i013 }
-  replace{ @atom:752 @atom:752_b013_a013_d013_i013 }
-  replace{ @atom:753 @atom:753_b013_a013_d013_i013 }
-  replace{ @atom:754 @atom:754_b013_a013_d013_i013 }
-  replace{ @atom:755 @atom:755_b019_a019_d019_i019 }
-  replace{ @atom:756 @atom:756_b046_a046_d046_i046 }
-  replace{ @atom:757 @atom:757_b019_a019_d019_i019 }
-  replace{ @atom:758 @atom:758_b019_a019_d019_i019 }
-  replace{ @atom:759 @atom:759_b019_a019_d019_i019 }
-  replace{ @atom:760 @atom:760_b046_a046_d046_i046 }
-  replace{ @atom:761 @atom:761_b051_a051_d051_i051 }
-  replace{ @atom:762 @atom:762_b051_a051_d051_i051 }
-  replace{ @atom:763 @atom:763_b051_a051_d051_i051 }
-  replace{ @atom:764 @atom:764_b005_a005_d005_i005 }
-  replace{ @atom:765 @atom:765_b007_a007_d007_i007 }
-  replace{ @atom:766 @atom:766_b105_a105_d105_i105 }
-  replace{ @atom:767 @atom:767_b105_a105_d105_i105 }
-  replace{ @atom:768 @atom:768_b105_a105_d105_i105 }
-  replace{ @atom:769 @atom:769_b019_a019_d019_i019 }
-  replace{ @atom:770 @atom:770_b053_a053_d053_i053 }
-  replace{ @atom:771 @atom:771_b054_a054_d054_i054 }
-  replace{ @atom:772 @atom:772_b013_a013_d013_i013 }
-  replace{ @atom:773 @atom:773_b013_a013_d013_i013 }
-  replace{ @atom:774 @atom:774_b013_a013_d013_i013 }
-  replace{ @atom:775 @atom:775_b013_a013_d013_i013 }
-  replace{ @atom:776 @atom:776_b084_a084_d084_i084 }
-  replace{ @atom:777 @atom:777_b087_a087_d087_i087 }
-  replace{ @atom:778 @atom:778_b086_a086_d086_i086 }
-  replace{ @atom:779 @atom:779_b086_a086_d086_i086 }
-  replace{ @atom:780 @atom:780_b046_a046_d046_i046 }
-  replace{ @atom:781 @atom:781_b013_a013_d013_i013 }
-  replace{ @atom:782 @atom:782_b003_a003_d003_i003 }
-  replace{ @atom:783 @atom:783_b053_a053_d053_i053 }
-  replace{ @atom:784 @atom:784_b052_a052_d052_i052 }
-  replace{ @atom:785 @atom:785_b054_a054_d054_i054 }
-  replace{ @atom:786 @atom:786_b001_a001_d001_i001 }
-  replace{ @atom:787 @atom:787_b013_a013_d013_i013 }
-  replace{ @atom:788 @atom:788_b046_a046_d046_i046 }
-  replace{ @atom:789 @atom:789_b013_a013_d013_i013 }
-  replace{ @atom:790 @atom:790_b013_a013_d013_i013 }
-  replace{ @atom:791 @atom:791_b013_a013_d013_i013 }
-  replace{ @atom:792 @atom:792_b013_a013_d013_i013 }
-  replace{ @atom:793 @atom:793_b013_a013_d013_i013 }
-  replace{ @atom:794 @atom:794_b013_a013_d013_i013 }
-  replace{ @atom:795 @atom:795_b001_a001_d001_i001 }
-  replace{ @atom:796 @atom:796_b013_a013_d013_i013 }
-  replace{ @atom:797 @atom:797_b046_a046_d046_i046 }
-  replace{ @atom:798 @atom:798_b013_a013_d013_i013 }
-  replace{ @atom:799 @atom:799_b013_a013_d013_i013 }
-  replace{ @atom:800 @atom:800_b021_a021_d021_i021 }
-  replace{ @atom:801 @atom:801_b013_a013_d013_i013 }
-  replace{ @atom:802 @atom:802_b046_a046_d046_i046 }
-  replace{ @atom:803 @atom:803_b013_a013_d013_i013 }
-  replace{ @atom:804 @atom:804_b013_a013_d013_i013 }
-  replace{ @atom:805 @atom:805_b065_a065_d065_i065 }
-  replace{ @atom:806 @atom:806_b013_a013_d013_i013 }
-  replace{ @atom:807 @atom:807_b046_a046_d046_i046 }
-  replace{ @atom:808 @atom:808_b013_a013_d013_i013 }
-  replace{ @atom:809 @atom:809_b013_a013_d013_i013 }
-  replace{ @atom:810 @atom:810_b001_a001_d001_i001 }
-  replace{ @atom:811 @atom:811_b021_a021_d021_i021 }
-  replace{ @atom:812 @atom:812_b065_a065_d065_i065 }
-  replace{ @atom:813 @atom:813_b048_a048_d048_i048 }
-  replace{ @atom:814 @atom:814_b020_a020_d020_i020 }
-  replace{ @atom:815 @atom:815_b013_a013_d013_i013 }
-  replace{ @atom:816 @atom:816_b001_a001_d001_i001 }
-  replace{ @atom:817 @atom:817_b024_a024_d024_i024 }
-  replace{ @atom:818 @atom:818_b048_a048_d048_i048 }
-  replace{ @atom:819 @atom:819_b013_a013_d013_i013 }
-  replace{ @atom:820 @atom:820_b003_a003_d003_i003 }
-  replace{ @atom:821 @atom:821_b003_a003_d003_i003 }
-  replace{ @atom:822 @atom:822_b004_a004_d004_i004 }
-  replace{ @atom:823 @atom:823_b024_a024_d024_i024 }
-  replace{ @atom:824 @atom:824_b045_a045_d045_i045 }
-  replace{ @atom:825 @atom:825_b005_a005_d005_i005 }
-  replace{ @atom:826 @atom:826_b007_a007_d007_i007 }
-  replace{ @atom:827 @atom:827_b013_a013_d013_i013 }
-  replace{ @atom:828 @atom:828_b013_a013_d013_i013 }
-  replace{ @atom:829 @atom:829_b086_a086_d086_i086 }
-  replace{ @atom:830 @atom:830_b086_a086_d086_i086 }
-  replace{ @atom:831 @atom:831_b086_a086_d086_i086 }
-  replace{ @atom:832 @atom:832_b086_a086_d086_i086 }
-  replace{ @atom:833 @atom:833_b048_a048_d048_i048 }
-  replace{ @atom:834 @atom:834_b106_a106_d106_i106 }
-  replace{ @atom:835 @atom:835_b013_a013_d013_i013 }
-  replace{ @atom:836 @atom:836_b013_a013_d013_i013 }
-  replace{ @atom:837 @atom:837_b013_a013_d013_i013 }
-  replace{ @atom:838 @atom:838_b066_a066_d066_i066 }
-  replace{ @atom:839 @atom:839_b046_a046_d046_i046 }
-  replace{ @atom:840 @atom:840_b024_a024_d024_i024 }
-  replace{ @atom:841 @atom:841_b048_a048_d048_i048 }
-  replace{ @atom:842 @atom:842_b048_a048_d048_i048 }
-  replace{ @atom:843 @atom:843_b024_a024_d024_i024 }
-  replace{ @atom:844 @atom:844_b048_a048_d048_i048 }
-  replace{ @atom:845 @atom:845_b003_a003_d003_i003 }
-  replace{ @atom:846 @atom:846_b004_a004_d004_i004 }
-  replace{ @atom:847 @atom:847_b107_a107_d107_i107 }
-  replace{ @atom:848 @atom:848_b013_a013_d013_i013 }
-  replace{ @atom:849 @atom:849_b013_a013_d013_i013 }
-  replace{ @atom:850 @atom:850_b013_a013_d013_i013 }
-  replace{ @atom:851 @atom:851_b013_a013_d013_i013 }
-  replace{ @atom:852 @atom:852_b046_a046_d046_i046 }
-  replace{ @atom:853 @atom:853_b003_a003_d003_i003 }
-  replace{ @atom:854 @atom:854_b004_a004_d004_i004 }
-  replace{ @atom:855 @atom:855_b046_a046_d046_i046 }
-  replace{ @atom:856 @atom:856_b013_a013_d013_i013 }
-  replace{ @atom:857 @atom:857_b013_a013_d013_i013 }
-  replace{ @atom:858 @atom:858_b013_a013_d013_i013 }
-  replace{ @atom:859 @atom:859_b013_a013_d013_i013 }
-  replace{ @atom:860 @atom:860_b013_a013_d013_i013 }
-  replace{ @atom:861 @atom:861_b013_a013_d013_i013 }
-  replace{ @atom:862 @atom:862_b013_a013_d013_i013 }
-  replace{ @atom:863 @atom:863_b013_a013_d013_i013 }
-  replace{ @atom:864 @atom:864_b013_a013_d013_i013 }
-  replace{ @atom:865 @atom:865_b013_a013_d013_i013 }
-  replace{ @atom:866 @atom:866_b108_a108_d108_i108 }
-  replace{ @atom:867 @atom:867_b108_a108_d108_i108 }
-  replace{ @atom:868 @atom:868_b108_a108_d108_i108 }
-  replace{ @atom:869 @atom:869_b108_a108_d108_i108 }
-  replace{ @atom:870 @atom:870_b045_a045_d045_i045 }
-  replace{ @atom:871 @atom:871_b013_a013_d013_i013 }
-  replace{ @atom:872 @atom:872_b013_a013_d013_i013 }
-  replace{ @atom:873 @atom:873_b013_a013_d013_i013 }
-  replace{ @atom:874 @atom:874_b013_a013_d013_i013 }
-  replace{ @atom:875 @atom:875_b001_a001_d001_i001 }
-  replace{ @atom:876 @atom:876_b021_a021_d021_i021 }
-  replace{ @atom:877 @atom:877_b065_a065_d065_i065 }
-  replace{ @atom:878 @atom:878_b066_a066_d066_i066 }
-  replace{ @atom:879 @atom:879_b068_a068_d068_i068 }
-  replace{ @atom:880 @atom:880_b069_a069_d069_i069 }
-  replace{ @atom:881 @atom:881_b070_a070_d070_i070 }
-  replace{ @atom:882 @atom:882_b071_a071_d071_i071 }
-  replace{ @atom:883 @atom:883_b072_a072_d072_i072 }
-  replace{ @atom:884 @atom:884_b073_a073_d073_i073 }
-  replace{ @atom:885 @atom:885_b074_a074_d074_i074 }
-  replace{ @atom:886 @atom:886_b075_a075_d075_i075 }
-  replace{ @atom:887 @atom:887_b076_a076_d076_i076 }
-  replace{ @atom:888 @atom:888_b013_a013_d013_i013 }
-  replace{ @atom:889 @atom:889_b013_a013_d013_i013 }
-  replace{ @atom:890 @atom:890_b013_a013_d013_i013 }
-  replace{ @atom:891 @atom:891_b013_a013_d013_i013 }
-  replace{ @atom:892 @atom:892_b046_a046_d046_i046 }
-  replace{ @atom:893 @atom:893_b053_a053_d053_i053 }
-  replace{ @atom:894 @atom:894_b048_a048_d048_i048 }
-  replace{ @atom:895 @atom:895_b053_a053_d053_i053 }
-  replace{ @atom:896 @atom:896_b048_a048_d048_i048 }
-  replace{ @atom:897 @atom:897_b109_a109_d109_i109 }
-  replace{ @atom:898 @atom:898_b109_a109_d109_i109 }
-  replace{ @atom:899 @atom:899_b046_a046_d046_i046 }
-  replace{ @atom:900 @atom:900_b047_a047_d047_i047 }
-  replace{ @atom:901 @atom:901_b047_a047_d047_i047 }
-  replace{ @atom:902 @atom:902_b047_a047_d047_i047 }
-  replace{ @atom:903 @atom:903_b110_a110_d110_i110 }
-  replace{ @atom:904 @atom:904_b110_a110_d110_i110 }
-  replace{ @atom:905 @atom:905_b004_a004_d004_i004 }
-  replace{ @atom:906 @atom:906_b013_a013_d013_i013 }
-
-
-
-
-  # --------------- Non-Bonded interactions: ---------------------
-  # http://lammps.sandia.gov/doc/pair_lj.html
-  # Syntax:
-  # pair_coeff    AtomType1    AtomType2   parameters...
-
-  write_once("In Settings") {
-    pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001  0.061 2.94
-    pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002  0.118 3.905
-    pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005  0.17 3.0
-    pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006  0.16 3.91
-    pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008  0.294 3.73
-    pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006  0.207 3.775
-    pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006  0.175 3.905
-    pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006  0.16 3.91
-    pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006  0.145 3.96
-    pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002  0.118 3.905
-    pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009  0.14 3.85
-    pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010  0.08 3.85
-    pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011  0.115 3.8
-    pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012  0.11 3.75
-    pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013  0.05 3.8
-    pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014  0.105 3.75
-    pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006  0.207 3.775
-    pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002  0.118 3.905
-    pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015  0.25 3.7
-    pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015  0.25 3.55
-    pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017  0.0 0.0
-    pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017  0.0 0.0
-    pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006  0.207 3.775
-    pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002  0.118 3.905
-    pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006  0.17 3.8
-    pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002  0.118 3.8
-    pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006  0.17 3.8
-    pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002  0.118 3.8
-    pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018  0.17 3.2
-    pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019  0.15 3.65
-    pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006  0.207 3.775
-    pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010  0.08 3.85
-    pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013  0.05 3.8
-    pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020  0.17 3.0
-    pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006  0.17 3.8
-    pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002  0.118 3.8
-    pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002  0.118 3.8
-    pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010  0.08 3.8
-    pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021  0.3 3.47
-    pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013  0.05 3.8
-    pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021  0.266 3.47
-    pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022  0.395 3.56
-    pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023  0.28 2.93
-    pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006  0.16 3.81
-    pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003  0.115 3.8
-    pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006  0.17 3.8
-    pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025  0.0 0.0
-    pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026  0.02 2.556
-    pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027  0.069 2.78
-    pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028  0.2339 3.401
-    pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029  0.317 3.624
-    pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030  0.433 3.935
-    pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031  0.1521 3.15061
-    pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032  0.0 0.0
-    pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031  0.155 3.15365
-    pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032  0.0 0.0
-    pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033  0.0 0.0
-    pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034  0.15 3.176
-    pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035  0.0 0.0
-    pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036  0.1 3.27
-    pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037  0.0 0.0
-    pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038  0.0 0.0
-    pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039  0.16 3.12
-    pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040  0.0 0.0
-    pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041  0.0 0.0
-    pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042  0.1554 3.16557
-    pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043  0.0 0.0
-    pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044  0.17 3.42
-    pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:87_b047_a047_d047_i047 @atom:87_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:88_b047_a047_d047_i047 @atom:88_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:89_b046_a046_d046_i046 @atom:89_b046_a046_d046_i046  0.03 2.42
-    pair_coeff @atom:90_b048_a048_d048_i048 @atom:90_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:91_b049_a049_d049_i049 @atom:91_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:92_b048_a048_d048_i048 @atom:92_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:93_b013_a013_d013_i013 @atom:93_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:94_b013_a013_d013_i013 @atom:94_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:95_b050_a050_d050_i050 @atom:95_b050_a050_d050_i050  0.076 3.55
-    pair_coeff @atom:96_b005_a005_d005_i005 @atom:96_b005_a005_d005_i005  0.17 3.12
-    pair_coeff @atom:97_b007_a007_d007_i007 @atom:97_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:98_b046_a046_d046_i046 @atom:98_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:99_b013_a013_d013_i013 @atom:99_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:100_b013_a013_d013_i013 @atom:100_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:101_b013_a013_d013_i013 @atom:101_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:102_b013_a013_d013_i013 @atom:102_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:103_b013_a013_d013_i013 @atom:103_b013_a013_d013_i013  0.062 3.25
-    pair_coeff @atom:104_b005_a005_d005_i005 @atom:104_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:105_b007_a007_d007_i007 @atom:105_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:106_b001_a001_d001_i001 @atom:106_b001_a001_d001_i001  0.061 2.94
-    pair_coeff @atom:107_b046_a046_d046_i046 @atom:107_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:108_b048_a048_d048_i048 @atom:108_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:109_b005_a005_d005_i005 @atom:109_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:110_b007_a007_d007_i007 @atom:110_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:111_b005_a005_d005_i005 @atom:111_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:112_b007_a007_d007_i007 @atom:112_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:113_b005_a005_d005_i005 @atom:113_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:114_b007_a007_d007_i007 @atom:114_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:115_b013_a013_d013_i013 @atom:115_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:116_b013_a013_d013_i013 @atom:116_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:117_b013_a013_d013_i013 @atom:117_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:118_b046_a046_d046_i046 @atom:118_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:119_b020_a020_d020_i020 @atom:119_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:120_b050_a050_d050_i050 @atom:120_b050_a050_d050_i050  0.076 3.55
-    pair_coeff @atom:121_b020_a020_d020_i020 @atom:121_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:122_b020_a020_d020_i020 @atom:122_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:123_b013_a013_d013_i013 @atom:123_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:124_b013_a013_d013_i013 @atom:124_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:125_b013_a013_d013_i013 @atom:125_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:126_b013_a013_d013_i013 @atom:126_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:127_b046_a046_d046_i046 @atom:127_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:128_b020_a020_d020_i020 @atom:128_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:129_b005_a005_d005_i005 @atom:129_b005_a005_d005_i005  0.17 3.07
-    pair_coeff @atom:130_b007_a007_d007_i007 @atom:130_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:131_b051_a051_d051_i051 @atom:131_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:132_b046_a046_d046_i046 @atom:132_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:133_b051_a051_d051_i051 @atom:133_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:134_b046_a046_d046_i046 @atom:134_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015  0.25 3.55
-    pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015  0.25 3.7
-    pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017  0.0 0.0
-    pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017  0.0 0.0
-    pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:171_b013_a013_d013_i013 @atom:171_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:172_b013_a013_d013_i013 @atom:172_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:173_b003_a003_d003_i003 @atom:173_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:174_b003_a003_d003_i003 @atom:174_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:175_b003_a003_d003_i003 @atom:175_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:176_b003_a003_d003_i003 @atom:176_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:177_b003_a003_d003_i003 @atom:177_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:178_b004_a004_d004_i004 @atom:178_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:179_b024_a024_d024_i024 @atom:179_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:180_b024_a024_d024_i024 @atom:180_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:181_b024_a024_d024_i024 @atom:181_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:182_b045_a045_d045_i045 @atom:182_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046  0.02 2.5
-    pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019  0.15 3.65
-    pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018  0.17 3.2
-    pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:207_b024_a024_d024_i024 @atom:207_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:208_b048_a048_d048_i048 @atom:208_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:209_b003_a003_d003_i003 @atom:209_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:210_b004_a004_d004_i004 @atom:210_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:211_b005_a005_d005_i005 @atom:211_b005_a005_d005_i005  0.17 3.0
-    pair_coeff @atom:212_b007_a007_d007_i007 @atom:212_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:213_b003_a003_d003_i003 @atom:213_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:214_b052_a052_d052_i052 @atom:214_b052_a052_d052_i052  0.21 2.96
-    pair_coeff @atom:215_b013_a013_d013_i013 @atom:215_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:216_b013_a013_d013_i013 @atom:216_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:217_b013_a013_d013_i013 @atom:217_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:218_b013_a013_d013_i013 @atom:218_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:219_b003_a003_d003_i003 @atom:219_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:220_b004_a004_d004_i004 @atom:220_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:221_b046_a046_d046_i046 @atom:221_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:222_b003_a003_d003_i003 @atom:222_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:223_b004_a004_d004_i004 @atom:223_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:224_b046_a046_d046_i046 @atom:224_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:225_b013_a013_d013_i013 @atom:225_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:226_b013_a013_d013_i013 @atom:226_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:227_b013_a013_d013_i013 @atom:227_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:228_b013_a013_d013_i013 @atom:228_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:229_b053_a053_d053_i053 @atom:229_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:230_b053_a053_d053_i053 @atom:230_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:243_b055_a055_d055_i055 @atom:243_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:244_b054_a054_d054_i054 @atom:244_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:245_b048_a048_d048_i048 @atom:245_b048_a048_d048_i048  0.05 3.55
-    pair_coeff @atom:246_b055_a055_d055_i055 @atom:246_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:247_b054_a054_d054_i054 @atom:247_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:248_b013_a013_d013_i013 @atom:248_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:249_b013_a013_d013_i013 @atom:249_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:250_b013_a013_d013_i013 @atom:250_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:251_b013_a013_d013_i013 @atom:251_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:252_b053_a053_d053_i053 @atom:252_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:253_b054_a054_d054_i054 @atom:253_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:254_b056_a056_d056_i056 @atom:254_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049  0.05 2.5
-    pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049  0.05 2.5
-    pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013  0.08 3.5
-    pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058  0.05 2.5
-    pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059  0.08 3.5
-    pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060  0.08 3.5
-    pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060  0.08 3.5
-    pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062  0.08 3.5
-    pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063  0.05 2.5
-    pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063  0.05 2.5
-    pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060  0.08 3.5
-    pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060  0.08 3.5
-    pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013  0.08 3.5
-    pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013  0.08 3.5
-    pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013  0.08 3.5
-    pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048  0.08 3.5
-    pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049  0.05 2.5
-    pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058  0.05 2.5
-    pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013  0.08 3.5
-    pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064  0.2 3.74
-    pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052  0.21 2.96
-    pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020  0.17 3.0
-    pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013  0.066 3.55
-    pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047  0.08 3.5
-    pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001  0.71 3.05
-    pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021  0.71 4.02
-    pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065  0.71 4.28
-    pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066  0.71 4.81
-    pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067  0.0005 5.34
-    pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068  0.0005 2.87
-    pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069  0.0005 4.07
-    pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070  0.0005 5.17
-    pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071  0.0005 5.6
-    pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072  0.0005 6.2
-    pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073  0.875044 1.644471
-    pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074  0.449657 2.412031
-    pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075  0.118226 3.102688
-    pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076  0.047096 3.81661
-    pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006  0.3 4.2
-    pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015  0.5 4.25
-    pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006  0.3 4.2
-    pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005  0.25 3.15
-    pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013  0.3 4.2
-    pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019  0.15 3.65
-    pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018  0.25 3.4
-    pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006  0.3 4.2
-    pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053  0.25 3.4
-    pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045  0.05 2.5
-    pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006  0.3 4.2
-    pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013  0.3 4.2
-    pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046  0.05 2.5
-    pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033  0.0 0.0
-    pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005  0.25 3.2
-    pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077  0.4 2.81524
-    pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078  0.2 3.11815
-    pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064  0.2 3.74
-    pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052  0.2 3.15
-    pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064  0.2 3.74
-    pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052  0.2 3.15
-    pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064  0.2 3.74
-    pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052  0.2 3.15
-    pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020  0.17 3.0
-    pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020  0.17 3.0
-    pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079  0.25 3.55
-    pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023  0.17 2.96
-    pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079  0.25 3.55
-    pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023  0.17 2.96
-    pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022  0.395 3.56
-    pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022  0.395 3.56
-    pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023  0.28 2.93
-    pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080  0.07 3.55
-    pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060  0.07 3.55
-    pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081  0.07 3.55
-    pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083  0.07 3.55
-    pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085  0.07 3.55
-    pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059  0.07 3.55
-    pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087  0.07 3.55
-    pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088  0.07 3.55
-    pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087  0.07 3.55
-    pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083  0.07 3.55
-    pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087  0.076 3.55
-    pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083  0.07 3.55
-    pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088  0.07 3.55
-    pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087  0.07 3.55
-    pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087  0.07 3.55
-    pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081  0.07 3.55
-    pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060  0.07 3.55
-    pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059  0.07 3.55
-    pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060  0.07 3.55
-    pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060  0.07 3.55
-    pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062  0.07 3.55
-    pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083  0.07 3.55
-    pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059  0.07 3.55
-    pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057  0.17 3.25
-    pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082  0.07 3.55
-    pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061  0.17 3.25
-    pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083  0.07 3.55
-    pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015  0.25 3.55
-    pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017  0.0 0.0
-    pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089  0.105 3.75
-    pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090  0.17 3.25
-    pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016  0.25 3.55
-    pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092  0.054 3.473
-    pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093  0.05 3.3
-    pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094  0.05 3.3
-    pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095  0.076 3.55
-    pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096  0.06 3.75
-    pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097  0.054 3.473
-    pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098  0.05 3.3
-    pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099  0.05 3.3
-    pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100  0.04 2.95
-    pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047  0.076 3.55
-    pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046  0.03 2.42
-    pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001  0.061 2.85
-    pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001  0.061 2.85
-    pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065  0.47 3.47
-    pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002  0.118 3.905
-    pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013  0.062 3.25
-    pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001  0.061 2.94
-    pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001  0.061 2.85
-    pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065  0.47 3.47
-    pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066  0.6 3.75
-    pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091  0.066 3.5
-    pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015  0.25 3.55
-    pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048  0.05 3.55
-    pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055  0.17 3.25
-    pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:686_b045_a045_d045_i045 @atom:686_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:687_b049_a049_d049_i049 @atom:687_b049_a049_d049_i049  0.03 2.42
-    pair_coeff @atom:688_b013_a013_d013_i013 @atom:688_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:689_b013_a013_d013_i013 @atom:689_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101  0.17 3.25
-    pair_coeff @atom:691_b056_a056_d056_i056 @atom:691_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101  0.17 3.25
-    pair_coeff @atom:693_b048_a048_d048_i048 @atom:693_b048_a048_d048_i048  0.05 3.55
-    pair_coeff @atom:694_b018_a018_d018_i018 @atom:694_b018_a018_d018_i018  0.17 3.2
-    pair_coeff @atom:695_b019_a019_d019_i019 @atom:695_b019_a019_d019_i019  0.066 3.3
-    pair_coeff @atom:696_b013_a013_d013_i013 @atom:696_b013_a013_d013_i013  0.066 3.3
-    pair_coeff @atom:697_b013_a013_d013_i013 @atom:697_b013_a013_d013_i013  0.066 3.3
-    pair_coeff @atom:698_b013_a013_d013_i013 @atom:698_b013_a013_d013_i013  0.066 3.3
-    pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013  0.066 3.3
-    pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046  0.015 2.5
-    pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102  0.12 3.25
-    pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103  0.17 2.96
-    pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046  0.015 2.5
-    pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102  0.12 3.25
-    pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:710_b013_a013_d013_i013 @atom:710_b013_a013_d013_i013  0.066 3.3
-    pair_coeff @atom:711_b056_a056_d056_i056 @atom:711_b056_a056_d056_i056  0.17 3.25
-    pair_coeff @atom:712_b004_a004_d004_i004 @atom:712_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:713_b003_a003_d003_i003 @atom:713_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:714_b020_a020_d020_i020 @atom:714_b020_a020_d020_i020  0.17 3.0
-    pair_coeff @atom:715_b013_a013_d013_i013 @atom:715_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:716_b013_a013_d013_i013 @atom:716_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:717_b013_a013_d013_i013 @atom:717_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:718_b046_a046_d046_i046 @atom:718_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:719_b046_a046_d046_i046 @atom:719_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:720_b046_a046_d046_i046 @atom:720_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:721_b020_a020_d020_i020 @atom:721_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104  0.2 3.74
-    pair_coeff @atom:723_b013_a013_d013_i013 @atom:723_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:724_b013_a013_d013_i013 @atom:724_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:725_b046_a046_d046_i046 @atom:725_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:726_b064_a064_d064_i064 @atom:726_b064_a064_d064_i064  0.2 3.74
-    pair_coeff @atom:727_b001_a001_d001_i001 @atom:727_b001_a001_d001_i001  0.061 3.1181
-    pair_coeff @atom:728_b024_a024_d024_i024 @atom:728_b024_a024_d024_i024  0.17 3.15
-    pair_coeff @atom:729_b004_a004_d004_i004 @atom:729_b004_a004_d004_i004  0.21 2.86
-    pair_coeff @atom:730_b044_a044_d044_i044 @atom:730_b044_a044_d044_i044  0.17 3.3
-    pair_coeff @atom:731_b044_a044_d044_i044 @atom:731_b044_a044_d044_i044  0.17 3.3
-    pair_coeff @atom:732_b044_a044_d044_i044 @atom:732_b044_a044_d044_i044  0.17 3.3
-    pair_coeff @atom:733_b013_a013_d013_i013 @atom:733_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:734_b013_a013_d013_i013 @atom:734_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:735_b013_a013_d013_i013 @atom:735_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:736_b013_a013_d013_i013 @atom:736_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:737_b013_a013_d013_i013 @atom:737_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:738_b013_a013_d013_i013 @atom:738_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:739_b045_a045_d045_i045 @atom:739_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:740_b045_a045_d045_i045 @atom:740_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:741_b046_a046_d046_i046 @atom:741_b046_a046_d046_i046  0.015 2.5
-    pair_coeff @atom:742_b013_a013_d013_i013 @atom:742_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:743_b013_a013_d013_i013 @atom:743_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:744_b013_a013_d013_i013 @atom:744_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:745_b013_a013_d013_i013 @atom:745_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:746_b048_a048_d048_i048 @atom:746_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:747_b048_a048_d048_i048 @atom:747_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:748_b048_a048_d048_i048 @atom:748_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:749_b013_a013_d013_i013 @atom:749_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:750_b013_a013_d013_i013 @atom:750_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:751_b013_a013_d013_i013 @atom:751_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:752_b013_a013_d013_i013 @atom:752_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:753_b013_a013_d013_i013 @atom:753_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:754_b013_a013_d013_i013 @atom:754_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:755_b019_a019_d019_i019 @atom:755_b019_a019_d019_i019  0.086 3.3
-    pair_coeff @atom:756_b046_a046_d046_i046 @atom:756_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:757_b019_a019_d019_i019 @atom:757_b019_a019_d019_i019  0.21 3.3
-    pair_coeff @atom:758_b019_a019_d019_i019 @atom:758_b019_a019_d019_i019  0.135 3.3
-    pair_coeff @atom:759_b019_a019_d019_i019 @atom:759_b019_a019_d019_i019  0.1 3.3
-    pair_coeff @atom:760_b046_a046_d046_i046 @atom:760_b046_a046_d046_i046  0.015 2.5
-    pair_coeff @atom:761_b051_a051_d051_i051 @atom:761_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:762_b051_a051_d051_i051 @atom:762_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:763_b051_a051_d051_i051 @atom:763_b051_a051_d051_i051  0.066 3.5
-    pair_coeff @atom:764_b005_a005_d005_i005 @atom:764_b005_a005_d005_i005  0.17 3.12
-    pair_coeff @atom:765_b007_a007_d007_i007 @atom:765_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105  0.17 3.25
-    pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105  0.17 3.25
-    pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105  0.17 3.25
-    pair_coeff @atom:769_b019_a019_d019_i019 @atom:769_b019_a019_d019_i019  0.21 3.3
-    pair_coeff @atom:770_b053_a053_d053_i053 @atom:770_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:771_b054_a054_d054_i054 @atom:771_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:772_b013_a013_d013_i013 @atom:772_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:773_b013_a013_d013_i013 @atom:773_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:774_b013_a013_d013_i013 @atom:774_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:775_b013_a013_d013_i013 @atom:775_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:776_b084_a084_d084_i084 @atom:776_b084_a084_d084_i084  0.07 3.55
-    pair_coeff @atom:777_b087_a087_d087_i087 @atom:777_b087_a087_d087_i087  0.076 3.55
-    pair_coeff @atom:778_b086_a086_d086_i086 @atom:778_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:779_b086_a086_d086_i086 @atom:779_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:780_b046_a046_d046_i046 @atom:780_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:781_b013_a013_d013_i013 @atom:781_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:782_b003_a003_d003_i003 @atom:782_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:783_b053_a053_d053_i053 @atom:783_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:784_b052_a052_d052_i052 @atom:784_b052_a052_d052_i052  0.21 2.96
-    pair_coeff @atom:785_b054_a054_d054_i054 @atom:785_b054_a054_d054_i054  0.0 0.0
-    pair_coeff @atom:786_b001_a001_d001_i001 @atom:786_b001_a001_d001_i001  0.061 2.94
-    pair_coeff @atom:787_b013_a013_d013_i013 @atom:787_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:788_b046_a046_d046_i046 @atom:788_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:789_b013_a013_d013_i013 @atom:789_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:790_b013_a013_d013_i013 @atom:790_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:791_b013_a013_d013_i013 @atom:791_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:792_b013_a013_d013_i013 @atom:792_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:793_b013_a013_d013_i013 @atom:793_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:794_b013_a013_d013_i013 @atom:794_b013_a013_d013_i013  0.097 3.5
-    pair_coeff @atom:795_b001_a001_d001_i001 @atom:795_b001_a001_d001_i001  0.053 2.95
-    pair_coeff @atom:796_b013_a013_d013_i013 @atom:796_b013_a013_d013_i013  0.062 3.25
-    pair_coeff @atom:797_b046_a046_d046_i046 @atom:797_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:798_b013_a013_d013_i013 @atom:798_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:799_b013_a013_d013_i013 @atom:799_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:800_b021_a021_d021_i021 @atom:800_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:801_b013_a013_d013_i013 @atom:801_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:802_b046_a046_d046_i046 @atom:802_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:803_b013_a013_d013_i013 @atom:803_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:804_b013_a013_d013_i013 @atom:804_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:805_b065_a065_d065_i065 @atom:805_b065_a065_d065_i065  0.47 3.47
-    pair_coeff @atom:806_b013_a013_d013_i013 @atom:806_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:807_b046_a046_d046_i046 @atom:807_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:808_b013_a013_d013_i013 @atom:808_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:809_b013_a013_d013_i013 @atom:809_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:810_b001_a001_d001_i001 @atom:810_b001_a001_d001_i001  0.061 2.94
-    pair_coeff @atom:811_b021_a021_d021_i021 @atom:811_b021_a021_d021_i021  0.3 3.4
-    pair_coeff @atom:812_b065_a065_d065_i065 @atom:812_b065_a065_d065_i065  0.47 3.47
-    pair_coeff @atom:813_b048_a048_d048_i048 @atom:813_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:814_b020_a020_d020_i020 @atom:814_b020_a020_d020_i020  0.14 2.9
-    pair_coeff @atom:815_b013_a013_d013_i013 @atom:815_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:816_b001_a001_d001_i001 @atom:816_b001_a001_d001_i001  0.06 2.9
-    pair_coeff @atom:817_b024_a024_d024_i024 @atom:817_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:818_b048_a048_d048_i048 @atom:818_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:819_b013_a013_d013_i013 @atom:819_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:820_b003_a003_d003_i003 @atom:820_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:821_b003_a003_d003_i003 @atom:821_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:822_b004_a004_d004_i004 @atom:822_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:823_b024_a024_d024_i024 @atom:823_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:824_b045_a045_d045_i045 @atom:824_b045_a045_d045_i045  0.0 0.0
-    pair_coeff @atom:825_b005_a005_d005_i005 @atom:825_b005_a005_d005_i005  0.17 3.12
-    pair_coeff @atom:826_b007_a007_d007_i007 @atom:826_b007_a007_d007_i007  0.0 0.0
-    pair_coeff @atom:827_b013_a013_d013_i013 @atom:827_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:828_b013_a013_d013_i013 @atom:828_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:829_b086_a086_d086_i086 @atom:829_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:830_b086_a086_d086_i086 @atom:830_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:831_b086_a086_d086_i086 @atom:831_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:832_b086_a086_d086_i086 @atom:832_b086_a086_d086_i086  0.07 3.55
-    pair_coeff @atom:833_b048_a048_d048_i048 @atom:833_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106  0.0125 1.96
-    pair_coeff @atom:835_b013_a013_d013_i013 @atom:835_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:836_b013_a013_d013_i013 @atom:836_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:837_b013_a013_d013_i013 @atom:837_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:838_b066_a066_d066_i066 @atom:838_b066_a066_d066_i066  0.6 3.75
-    pair_coeff @atom:839_b046_a046_d046_i046 @atom:839_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:840_b024_a024_d024_i024 @atom:840_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:841_b048_a048_d048_i048 @atom:841_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:842_b048_a048_d048_i048 @atom:842_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024  0.17 3.25
-    pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107  0.17 3.25
-    pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003  0.105 3.75
-    pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046  0.015 2.42
-    pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108  0.1 4.0
-    pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108  0.1 4.0
-    pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108  0.1 4.0
-    pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108  0.1 4.0
-    pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045  0.03 2.5
-    pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001  0.72 3.08
-    pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021  0.11779 4.18
-    pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065  0.09 4.51
-    pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066  0.07 5.15
-    pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068  0.018279 2.7
-    pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069  0.002772 3.35
-    pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070  0.000328 4.06
-    pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071  0.000171 4.32
-    pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072  8.1e-05 4.82
-    pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073  0.875044 2.91
-    pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074  0.449657 3.47
-    pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075  0.118226 3.82
-    pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076  0.047096 4.18
-    pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013  0.066 3.5
-    pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046  0.03 2.5
-    pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053  0.17 3.25
-    pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048  0.07 3.55
-    pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109  0.076 3.55
-    pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109  0.076 3.55
-    pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046  0.03 2.42
-    pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047  0.086 3.3
-    pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047  0.086 3.3
-    pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047  0.086 3.3
-    pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110  0.086 3.3
-    pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110  0.086 3.3
-    pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004  0.21 2.96
-    pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013  0.066 3.5
-  } #(end of pair_coeffs)
-
-
-
-  # ------- Bonded Interactions: -------
-  # http://lammps.sandia.gov/doc/bond_harmonic.html
-  # Syntax:  
-  # bond_coeff BondTypeName  parameters...
-
-  write_once("In Settings") {
-    bond_coeff @bond:001_002  367.0 1.38
-    bond_coeff @bond:001_003  420.0 1.357
-    bond_coeff @bond:001_013  367.0 1.36
-    bond_coeff @bond:001_019  450.0 1.279
-    bond_coeff @bond:001_025  300.0 0.3
-    bond_coeff @bond:001_047  420.0 1.34
-    bond_coeff @bond:001_048  420.0 1.354
-    bond_coeff @bond:001_082  420.0 1.354
-    bond_coeff @bond:001_083  420.0 1.354
-    bond_coeff @bond:001_084  420.0 1.354
-    bond_coeff @bond:001_087  420.0 1.354
-    bond_coeff @bond:001_088  420.0 1.354
-    bond_coeff @bond:001_108  461.0 1.57
-    bond_coeff @bond:002_002  260.0 1.526
-    bond_coeff @bond:002_003  317.0 1.522
-    bond_coeff @bond:002_005  386.0 1.425
-    bond_coeff @bond:002_006  260.0 1.526
-    bond_coeff @bond:002_010  260.0 1.526
-    bond_coeff @bond:002_011  317.0 1.5
-    bond_coeff @bond:002_012  317.0 1.51
-    bond_coeff @bond:002_013  260.0 1.526
-    bond_coeff @bond:002_014  317.0 1.5
-    bond_coeff @bond:002_015  222.0 1.81
-    bond_coeff @bond:002_016  222.0 1.81
-    bond_coeff @bond:002_020  320.0 1.425
-    bond_coeff @bond:002_024  337.0 1.449
-    bond_coeff @bond:002_044  382.0 1.448
-    bond_coeff @bond:002_048  317.0 1.51
-    bond_coeff @bond:002_051  260.0 1.526
-    bond_coeff @bond:002_053  367.0 1.471
-    bond_coeff @bond:002_055  337.0 1.463
-    bond_coeff @bond:002_080  317.0 1.495
-    bond_coeff @bond:003_003  350.0 1.51
-    bond_coeff @bond:003_004  570.0 1.229
-    bond_coeff @bond:003_005  450.0 1.364
-    bond_coeff @bond:003_006  317.0 1.522
-    bond_coeff @bond:003_010  317.0 1.522
-    bond_coeff @bond:003_012  469.0 1.4
-    bond_coeff @bond:003_013  317.0 1.522
-    bond_coeff @bond:003_019  400.0 1.444
-    bond_coeff @bond:003_020  214.0 1.327
-    bond_coeff @bond:003_021  300.0 1.79
-    bond_coeff @bond:003_024  490.0 1.335
-    bond_coeff @bond:003_044  317.0 1.522
-    bond_coeff @bond:003_046  340.0 1.09
-    bond_coeff @bond:003_047  410.0 1.444
-    bond_coeff @bond:003_048  400.0 1.49
-    bond_coeff @bond:003_050  385.0 1.46
-    bond_coeff @bond:003_052  656.0 1.25
-    bond_coeff @bond:003_056  457.0 1.358
-    bond_coeff @bond:003_057  418.0 1.388
-    bond_coeff @bond:003_060  447.0 1.419
-    bond_coeff @bond:003_065  300.0 1.98
-    bond_coeff @bond:003_084  400.0 1.49
-    bond_coeff @bond:003_086  385.0 1.46
-    bond_coeff @bond:003_105  424.0 1.383
-    bond_coeff @bond:003_107  490.0 1.335
-    bond_coeff @bond:004_025  553.0 0.3
-    bond_coeff @bond:004_064  525.0 1.48
-    bond_coeff @bond:004_089  570.0 1.229
-    bond_coeff @bond:004_110  700.0 1.171
-    bond_coeff @bond:005_006  386.0 1.425
-    bond_coeff @bond:005_007  553.0 0.945
-    bond_coeff @bond:005_010  386.0 1.425
-    bond_coeff @bond:005_013  320.0 1.41
-    bond_coeff @bond:005_020  250.0 1.47
-    bond_coeff @bond:005_024  400.0 1.38
-    bond_coeff @bond:005_025  340.0 0.3
-    bond_coeff @bond:005_044  320.0 1.45
-    bond_coeff @bond:005_047  450.0 1.37
-    bond_coeff @bond:005_048  450.0 1.364
-    bond_coeff @bond:005_051  320.0 1.38
-    bond_coeff @bond:005_064  230.0 1.61
-    bond_coeff @bond:005_079  450.0 1.67
-    bond_coeff @bond:005_106  94.0 1.8
-    bond_coeff @bond:005_108  374.0 1.64
-    bond_coeff @bond:006_006  260.0 1.526
-    bond_coeff @bond:006_010  260.0 1.526
-    bond_coeff @bond:006_011  317.0 1.5
-    bond_coeff @bond:006_013  260.0 1.526
-    bond_coeff @bond:006_014  317.0 1.5
-    bond_coeff @bond:006_015  222.0 1.81
-    bond_coeff @bond:006_016  222.0 1.81
-    bond_coeff @bond:006_020  320.0 1.425
-    bond_coeff @bond:006_024  337.0 1.449
-    bond_coeff @bond:006_044  382.0 1.448
-    bond_coeff @bond:006_047  317.0 1.51
-    bond_coeff @bond:006_051  260.0 1.526
-    bond_coeff @bond:006_053  367.0 1.471
-    bond_coeff @bond:006_055  337.0 1.463
-    bond_coeff @bond:006_079  222.0 1.81
-    bond_coeff @bond:006_105  337.0 1.475
-    bond_coeff @bond:007_020  553.0 0.945
-    bond_coeff @bond:007_025  340.0 0.1
-    bond_coeff @bond:009_009  530.0 1.34
-    bond_coeff @bond:009_011  530.0 1.34
-    bond_coeff @bond:009_014  530.0 1.34
-    bond_coeff @bond:010_010  260.0 1.526
-    bond_coeff @bond:010_011  317.0 1.5
-    bond_coeff @bond:010_014  317.0 1.5
-    bond_coeff @bond:010_020  320.0 1.425
-    bond_coeff @bond:010_024  337.0 1.449
-    bond_coeff @bond:010_044  382.0 1.448
-    bond_coeff @bond:010_105  337.0 1.475
-    bond_coeff @bond:011_011  530.0 1.34
-    bond_coeff @bond:011_013  317.0 1.5
-    bond_coeff @bond:011_014  530.0 1.34
-    bond_coeff @bond:011_079  222.0 1.76
-    bond_coeff @bond:012_012  469.0 1.4
-    bond_coeff @bond:012_048  469.0 1.4
-    bond_coeff @bond:012_060  469.0 1.4
-    bond_coeff @bond:012_081  469.0 1.4
-    bond_coeff @bond:013_013  268.0 1.529
-    bond_coeff @bond:013_014  317.0 1.5
-    bond_coeff @bond:013_015  222.0 1.81
-    bond_coeff @bond:013_016  222.0 1.81
-    bond_coeff @bond:013_018  390.0 1.43
-    bond_coeff @bond:013_019  390.0 1.47
-    bond_coeff @bond:013_020  320.0 1.41
-    bond_coeff @bond:013_021  245.0 1.781
-    bond_coeff @bond:013_022  340.0 1.79
-    bond_coeff @bond:013_024  337.0 1.449
-    bond_coeff @bond:013_025  340.0 0.3
-    bond_coeff @bond:013_044  382.0 1.448
-    bond_coeff @bond:013_046  340.0 1.09
-    bond_coeff @bond:013_047  317.0 1.51
-    bond_coeff @bond:013_048  317.0 1.51
-    bond_coeff @bond:013_050  317.0 1.51
-    bond_coeff @bond:013_051  268.0 1.529
-    bond_coeff @bond:013_053  367.0 1.471
-    bond_coeff @bond:013_055  337.0 1.463
-    bond_coeff @bond:013_056  337.0 1.449
-    bond_coeff @bond:013_057  337.0 1.475
-    bond_coeff @bond:013_060  317.0 1.51
-    bond_coeff @bond:013_064  212.0 1.843
-    bond_coeff @bond:013_065  245.0 1.945
-    bond_coeff @bond:013_066  200.0 2.19
-    bond_coeff @bond:013_079  340.0 1.77
-    bond_coeff @bond:013_080  317.0 1.495
-    bond_coeff @bond:013_083  317.0 1.504
-    bond_coeff @bond:013_084  317.0 1.504
-    bond_coeff @bond:013_085  317.0 1.504
-    bond_coeff @bond:013_087  317.0 1.495
-    bond_coeff @bond:013_090  337.0 1.449
-    bond_coeff @bond:013_091  280.0 1.51
-    bond_coeff @bond:013_095  532.8 1.46
-    bond_coeff @bond:013_101  382.0 1.448
-    bond_coeff @bond:013_102  375.0 1.49
-    bond_coeff @bond:013_104  212.0 1.82
-    bond_coeff @bond:013_105  337.0 1.475
-    bond_coeff @bond:013_107  337.0 1.449
-    bond_coeff @bond:013_108  187.0 1.86
-    bond_coeff @bond:013_109  317.0 1.51
-    bond_coeff @bond:014_014  530.0 1.34
-    bond_coeff @bond:015_017  274.0 1.336
-    bond_coeff @bond:015_048  250.0 1.74
-    bond_coeff @bond:016_016  166.0 2.038
-    bond_coeff @bond:016_019  300.0 1.685
-    bond_coeff @bond:016_024  250.0 1.73
-    bond_coeff @bond:016_025  340.0 0.5
-    bond_coeff @bond:016_047  250.0 1.76
-    bond_coeff @bond:016_048  250.0 1.76
-    bond_coeff @bond:016_061  250.0 1.73
-    bond_coeff @bond:016_082  250.0 1.76
-    bond_coeff @bond:016_084  250.0 1.74
-    bond_coeff @bond:016_091  222.0 1.81
-    bond_coeff @bond:016_108  144.0 2.15
-    bond_coeff @bond:017_025  340.0 0.1
-    bond_coeff @bond:018_018  550.0 1.12
-    bond_coeff @bond:018_019  650.0 1.157
-    bond_coeff @bond:018_048  400.0 1.41
-    bond_coeff @bond:018_056  550.0 1.24
-    bond_coeff @bond:019_019  1150.0 1.21
-    bond_coeff @bond:019_021  330.0 1.637
-    bond_coeff @bond:019_046  420.0 1.08
-    bond_coeff @bond:019_047  400.0 1.426
-    bond_coeff @bond:019_048  400.0 1.451
-    bond_coeff @bond:019_050  400.0 1.426
-    bond_coeff @bond:019_065  330.0 1.784
-    bond_coeff @bond:019_088  400.0 1.451
-    bond_coeff @bond:019_091  400.0 1.451
-    bond_coeff @bond:020_020  250.0 1.47
-    bond_coeff @bond:020_021  200.0 1.69
-    bond_coeff @bond:020_024  320.0 1.45
-    bond_coeff @bond:020_025  340.0 0.3
-    bond_coeff @bond:020_044  320.0 1.45
-    bond_coeff @bond:020_047  450.0 1.37
-    bond_coeff @bond:020_048  450.0 1.364
-    bond_coeff @bond:020_051  320.0 1.38
-    bond_coeff @bond:020_060  340.0 1.36
-    bond_coeff @bond:020_061  462.0 1.399
-    bond_coeff @bond:020_064  230.0 1.61
-    bond_coeff @bond:020_082  462.0 1.357
-    bond_coeff @bond:020_084  340.0 1.36
-    bond_coeff @bond:020_108  374.0 1.64
-    bond_coeff @bond:021_025  300.0 0.3
-    bond_coeff @bond:021_047  300.0 1.725
-    bond_coeff @bond:021_048  300.0 1.725
-    bond_coeff @bond:021_082  300.0 1.725
-    bond_coeff @bond:021_083  300.0 1.725
-    bond_coeff @bond:021_084  300.0 1.725
-    bond_coeff @bond:021_087  300.0 1.725
-    bond_coeff @bond:021_088  300.0 1.725
-    bond_coeff @bond:021_108  223.0 2.02
-    bond_coeff @bond:022_023  700.0 1.53
-    bond_coeff @bond:022_025  340.0 0.5
-    bond_coeff @bond:023_025  340.0 0.3
-    bond_coeff @bond:023_079  700.0 1.44
-    bond_coeff @bond:024_025  367.0 0.3
-    bond_coeff @bond:024_045  434.0 1.01
-    bond_coeff @bond:024_048  427.0 1.381
-    bond_coeff @bond:024_059  427.0 1.381
-    bond_coeff @bond:024_079  434.0 1.67
-    bond_coeff @bond:024_084  427.0 1.381
-    bond_coeff @bond:024_088  427.0 1.381
-    bond_coeff @bond:024_091  337.0 1.449
-    bond_coeff @bond:024_103  500.0 1.27
-    bond_coeff @bond:024_106  40.0 2.05
-    bond_coeff @bond:025_025  340.0 0.3
-    bond_coeff @bond:025_044  340.0 0.3
-    bond_coeff @bond:025_045  340.0 0.1
-    bond_coeff @bond:025_046  340.0 0.3
-    bond_coeff @bond:025_047  340.0 0.3
-    bond_coeff @bond:025_048  367.0 0.3
-    bond_coeff @bond:025_049  340.0 0.3
-    bond_coeff @bond:025_053  340.0 0.3
-    bond_coeff @bond:025_056  367.0 0.3
-    bond_coeff @bond:025_061  367.0 0.3
-    bond_coeff @bond:025_065  300.0 0.3
-    bond_coeff @bond:025_103  340.0 0.1
-    bond_coeff @bond:031_032  600.0 0.9572
-    bond_coeff @bond:031_033  900.0 0.15
-    bond_coeff @bond:031_106  40.0 2.05
-    bond_coeff @bond:034_035  529.6 0.9572
-    bond_coeff @bond:036_037  600.0 0.9572
-    bond_coeff @bond:036_038  900.0 0.175
-    bond_coeff @bond:039_040  600.0 0.9572
-    bond_coeff @bond:039_041  900.0 0.7
-    bond_coeff @bond:042_043  600.0 1.0
-    bond_coeff @bond:044_044  350.0 1.445
-    bond_coeff @bond:044_045  434.0 1.01
-    bond_coeff @bond:044_048  481.0 1.34
-    bond_coeff @bond:044_079  340.0 1.77
-    bond_coeff @bond:044_091  382.0 1.448
-    bond_coeff @bond:044_108  266.0 1.74
-    bond_coeff @bond:045_053  434.0 1.01
-    bond_coeff @bond:045_055  434.0 1.01
-    bond_coeff @bond:045_056  434.0 1.01
-    bond_coeff @bond:045_057  434.0 1.01
-    bond_coeff @bond:045_101  434.0 1.01
-    bond_coeff @bond:045_105  434.0 1.01
-    bond_coeff @bond:045_108  166.0 1.48
-    bond_coeff @bond:046_047  340.0 1.08
-    bond_coeff @bond:046_050  340.0 1.08
-    bond_coeff @bond:046_051  340.0 1.09
-    bond_coeff @bond:046_080  340.0 1.08
-    bond_coeff @bond:046_091  340.0 1.088
-    bond_coeff @bond:046_095  532.8 1.084
-    bond_coeff @bond:046_108  166.0 1.48
-    bond_coeff @bond:046_109  340.0 1.08
-    bond_coeff @bond:047_047  549.0 1.34
-    bond_coeff @bond:047_048  427.0 1.433
-    bond_coeff @bond:047_050  549.0 1.34
-    bond_coeff @bond:047_057  448.0 1.365
-    bond_coeff @bond:047_058  367.0 1.08
-    bond_coeff @bond:047_065  300.0 1.9
-    bond_coeff @bond:047_066  250.0 2.08
-    bond_coeff @bond:047_086  385.0 1.46
-    bond_coeff @bond:047_091  317.0 1.51
-    bond_coeff @bond:047_105  448.0 1.365
-    bond_coeff @bond:047_110  700.0 1.305
-    bond_coeff @bond:048_048  469.0 1.4
-    bond_coeff @bond:048_049  367.0 1.08
-    bond_coeff @bond:048_050  427.0 1.433
-    bond_coeff @bond:048_053  400.0 1.45
-    bond_coeff @bond:048_055  481.0 1.34
-    bond_coeff @bond:048_056  483.0 1.339
-    bond_coeff @bond:048_057  427.0 1.381
-    bond_coeff @bond:048_060  469.0 1.404
-    bond_coeff @bond:048_061  414.0 1.391
-    bond_coeff @bond:048_064  220.0 1.78
-    bond_coeff @bond:048_065  300.0 1.87
-    bond_coeff @bond:048_066  250.0 2.08
-    bond_coeff @bond:048_079  340.0 1.77
-    bond_coeff @bond:048_081  469.0 1.4
-    bond_coeff @bond:048_084  546.0 1.367
-    bond_coeff @bond:048_086  469.0 1.4
-    bond_coeff @bond:048_088  469.0 1.421
-    bond_coeff @bond:048_091  317.0 1.49
-    bond_coeff @bond:048_101  382.0 1.385
-    bond_coeff @bond:048_102  400.0 1.46
-    bond_coeff @bond:048_109  427.0 1.433
-    bond_coeff @bond:049_059  367.0 1.08
-    bond_coeff @bond:049_062  340.0 1.08
-    bond_coeff @bond:049_082  367.0 1.08
-    bond_coeff @bond:049_083  367.0 1.08
-    bond_coeff @bond:049_084  367.0 1.08
-    bond_coeff @bond:049_085  367.0 1.08
-    bond_coeff @bond:049_087  367.0 1.08
-    bond_coeff @bond:049_088  367.0 1.08
-    bond_coeff @bond:050_050  385.0 1.46
-    bond_coeff @bond:050_056  457.0 1.29
-    bond_coeff @bond:050_084  549.0 1.365
-    bond_coeff @bond:050_109  385.0 1.46
-    bond_coeff @bond:051_105  337.0 1.475
-    bond_coeff @bond:052_064  525.0 1.48
-    bond_coeff @bond:053_054  434.0 1.01
-    bond_coeff @bond:054_055  434.0 1.01
-    bond_coeff @bond:055_059  481.0 1.34
-    bond_coeff @bond:055_082  481.0 1.34
-    bond_coeff @bond:056_056  500.0 1.32
-    bond_coeff @bond:056_059  502.0 1.324
-    bond_coeff @bond:056_060  461.0 1.354
-    bond_coeff @bond:056_082  461.0 1.354
-    bond_coeff @bond:056_086  483.0 1.339
-    bond_coeff @bond:056_103  550.0 1.21
-    bond_coeff @bond:056_109  457.0 1.29
-    bond_coeff @bond:057_060  436.0 1.374
-    bond_coeff @bond:057_061  400.0 1.349
-    bond_coeff @bond:057_062  440.0 1.371
-    bond_coeff @bond:057_081  428.0 1.38
-    bond_coeff @bond:057_082  477.0 1.343
-    bond_coeff @bond:057_084  427.0 1.381
-    bond_coeff @bond:057_085  427.0 1.381
-    bond_coeff @bond:057_086  385.0 1.44
-    bond_coeff @bond:058_083  367.0 1.08
-    bond_coeff @bond:058_084  367.0 1.08
-    bond_coeff @bond:059_063  367.0 1.08
-    bond_coeff @bond:060_060  520.0 1.37
-    bond_coeff @bond:060_061  414.0 1.391
-    bond_coeff @bond:060_080  388.0 1.459
-    bond_coeff @bond:060_081  447.0 1.419
-    bond_coeff @bond:060_087  469.0 1.424
-    bond_coeff @bond:060_105  436.0 1.374
-    bond_coeff @bond:061_061  400.0 1.28
-    bond_coeff @bond:061_062  529.0 1.304
-    bond_coeff @bond:061_082  488.0 1.335
-    bond_coeff @bond:061_083  410.0 1.394
-    bond_coeff @bond:061_084  410.0 1.394
-    bond_coeff @bond:061_088  410.0 1.32
-    bond_coeff @bond:062_063  367.0 1.08
-    bond_coeff @bond:062_105  440.0 1.371
-    bond_coeff @bond:063_082  367.0 1.08
-    bond_coeff @bond:064_108  108.0 2.25
-    bond_coeff @bond:065_082  300.0 1.87
-    bond_coeff @bond:065_083  300.0 1.87
-    bond_coeff @bond:065_084  300.0 1.87
-    bond_coeff @bond:065_087  300.0 1.87
-    bond_coeff @bond:065_088  300.0 1.87
-    bond_coeff @bond:065_108  151.0 2.19
-    bond_coeff @bond:066_082  250.0 2.08
-    bond_coeff @bond:066_083  250.0 2.08
-    bond_coeff @bond:066_084  250.0 2.08
-    bond_coeff @bond:066_087  250.0 2.08
-    bond_coeff @bond:066_088  250.0 2.08
-    bond_coeff @bond:066_108  108.0 2.44
-    bond_coeff @bond:077_078  500.0 1.8
-    bond_coeff @bond:080_084  546.0 1.352
-    bond_coeff @bond:082_086  385.0 1.46
-    bond_coeff @bond:082_087  520.0 1.37
-    bond_coeff @bond:083_084  520.0 1.37
-    bond_coeff @bond:083_086  385.0 1.46
-    bond_coeff @bond:084_084  512.0 1.375
-    bond_coeff @bond:084_086  385.0 1.46
-    bond_coeff @bond:084_087  546.0 1.367
-    bond_coeff @bond:084_088  520.0 1.37
-    bond_coeff @bond:085_085  520.0 1.37
-    bond_coeff @bond:086_086  385.0 1.46
-    bond_coeff @bond:086_087  385.0 1.46
-    bond_coeff @bond:086_088  385.0 1.46
-    bond_coeff @bond:087_087  469.0 1.424
-    bond_coeff @bond:087_088  469.0 1.424
-    bond_coeff @bond:089_090  490.0 1.335
-    bond_coeff @bond:089_091  317.0 1.522
-    bond_coeff @bond:090_091  337.0 1.449
-    bond_coeff @bond:091_091  260.0 1.52
-    bond_coeff @bond:102_103  550.0 1.225
-    bond_coeff @bond:108_108  94.0 2.32
-    bond_coeff @bond:109_109  549.0 1.345
-  } #(end of bond_coeffs)
-
-  # Rules for assigning bond types by atom type:
-  # BondTypeName       AtomType1         AtomType2
-  #   (* = wildcard)
-
-  write_once("Data Bonds By Type") {
-    @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i*
-    @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i*
-    @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i*
-    @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i*
-    @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i*
-    @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i*
-    @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i*
-    @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i*
-    @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i*
-    @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i*
-    @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i*
-    @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i*
-    @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i*
-    @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i*
-    @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i*
-    @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i*
-    @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i*
-    @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i*
-    @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i*
-    @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i*
-    @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i*
-    @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i*
-    @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i*
-    @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i*
-    @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i*
-    @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i*
-    @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i*
-    @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i*
-    @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i*
-    @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i*
-    @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i*
-    @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i*
-    @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i*
-    @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i*
-    @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i*
-    @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i*
-    @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i*
-    @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i*
-    @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i*
-    @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i*
-    @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i*
-    @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i*
-    @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i*
-    @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i*
-    @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i*
-    @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i*
-    @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i*
-    @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i*
-    @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i*
-    @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i*
-    @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i*
-    @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i*
-    @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i*
-    @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i*
-    @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i*
-    @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i*
-    @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i*
-    @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i*
-    @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-    @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i*
-    @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i*
-    @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i*
-    @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i*
-    @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i*
-    @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i*
-    @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i*
-    @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i*
-    @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i*
-    @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i*
-    @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i*
-    @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i*
-    @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i*
-    @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i*
-    @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i*
-    @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i*
-    @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i*
-    @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i*
-    @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i*
-    @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i*
-    @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i*
-    @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i*
-    @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i*
-    @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i*
-    @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i*
-    @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i*
-    @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i*
-    @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i*
-    @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i*
-    @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i*
-    @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i*
-    @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i*
-    @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i*
-    @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i*
-    @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i*
-    @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i*
-    @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-    @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i*
-    @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i*
-    @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i*
-    @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i*
-    @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i*
-    @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i*
-    @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i*
-    @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i*
-    @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i*
-    @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i*
-    @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i*
-    @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i*
-    @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i*
-    @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i*
-    @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i*
-    @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-    @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i*
-    @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i*
-    @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i*
-    @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i*
-    @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-    @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i*
-    @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i*
-    @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i*
-    @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i*
-    @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i*
-    @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i*
-    @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i*
-    @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-    @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i*
-    @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i*
-    @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i*
-    @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i*
-    @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i*
-    @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i*
-    @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i*
-    @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i*
-    @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i*
-    @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i*
-    @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i*
-    @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i*
-    @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i*
-    @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i*
-    @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i*
-    @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i*
-    @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i*
-    @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i*
-    @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i*
-    @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i*
-    @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i*
-    @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i*
-    @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i*
-    @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i*
-  } #(end of bonds by type)
-
-
-
-
-  # ------- Angle Interactions: -------
-  # http://lammps.sandia.gov/doc/angle_harmonic.html
-  # Syntax:  
-  # angle_coeff AngleTypeName  parameters...
-
-  write_once("In Settings") {
-    angle_coeff @angle:025_001_025  33.0 109.47
-    angle_coeff @angle:001_002_002  50.0 109.5
-    angle_coeff @angle:002_002_002  63.0 112.4
-    angle_coeff @angle:002_002_003  63.0 112.4
-    angle_coeff @angle:002_002_005  80.0 109.5
-    angle_coeff @angle:002_002_006  63.0 112.4
-    angle_coeff @angle:006_002_006  63.0 112.4
-    angle_coeff @angle:005_002_006  80.0 109.5
-    angle_coeff @angle:002_002_010  63.0 112.4
-    angle_coeff @angle:003_002_010  63.0 112.4
-    angle_coeff @angle:006_002_010  63.0 112.4
-    angle_coeff @angle:010_002_010  63.0 112.4
-    angle_coeff @angle:005_002_010  80.0 109.5
-    angle_coeff @angle:010_002_012  63.0 114.0
-    angle_coeff @angle:006_002_013  63.0 112.4
-    angle_coeff @angle:010_002_015  50.0 108.6
-    angle_coeff @angle:002_002_016  50.0 114.7
-    angle_coeff @angle:010_002_016  50.0 114.7
-    angle_coeff @angle:002_002_020  80.0 109.5
-    angle_coeff @angle:006_002_020  80.0 109.5
-    angle_coeff @angle:010_002_020  80.0 109.5
-    angle_coeff @angle:003_002_024  80.0 110.3
-    angle_coeff @angle:002_002_024  80.0 111.2
-    angle_coeff @angle:002_002_044  56.2 109.47
-    angle_coeff @angle:006_002_044  56.2 109.47
-    angle_coeff @angle:010_002_044  56.2 109.47
-    angle_coeff @angle:013_002_044  56.2 109.47
-    angle_coeff @angle:003_002_044  80.0 111.2
-    angle_coeff @angle:002_002_048  63.0 112.4
-    angle_coeff @angle:010_002_048  63.0 114.0
-    angle_coeff @angle:002_002_051  63.0 112.4
-    angle_coeff @angle:006_002_051  63.0 112.4
-    angle_coeff @angle:002_002_053  80.0 111.2
-    angle_coeff @angle:002_002_055  80.0 111.2
-    angle_coeff @angle:010_002_080  63.0 115.6
-    angle_coeff @angle:002_003_004  80.0 120.4
-    angle_coeff @angle:001_003_004  80.0 121.0
-    angle_coeff @angle:003_003_004  80.0 121.4
-    angle_coeff @angle:004_003_004  80.0 126.0
-    angle_coeff @angle:004_003_005  80.0 121.0
-    angle_coeff @angle:004_003_006  80.0 120.4
-    angle_coeff @angle:005_003_010  70.0 115.0
-    angle_coeff @angle:004_003_010  80.0 120.4
-    angle_coeff @angle:005_003_012  70.0 120.0
-    angle_coeff @angle:012_003_012  85.0 120.0
-    angle_coeff @angle:005_003_013  70.0 108.0
-    angle_coeff @angle:013_003_013  70.0 116.0
-    angle_coeff @angle:001_003_013  80.0 111.0
-    angle_coeff @angle:003_003_013  80.0 117.2
-    angle_coeff @angle:004_003_013  80.0 120.4
-    angle_coeff @angle:010_003_020  81.0 111.4
-    angle_coeff @angle:013_003_020  81.0 111.4
-    angle_coeff @angle:004_003_020  83.0 123.4
-    angle_coeff @angle:013_003_021  75.0 109.0
-    angle_coeff @angle:004_003_021  75.0 119.0
-    angle_coeff @angle:024_003_024  70.0 114.2
-    angle_coeff @angle:002_003_024  70.0 116.6
-    angle_coeff @angle:003_003_024  70.0 116.6
-    angle_coeff @angle:006_003_024  70.0 116.6
-    angle_coeff @angle:010_003_024  70.0 116.6
-    angle_coeff @angle:013_003_024  70.0 116.6
-    angle_coeff @angle:004_003_024  80.0 122.9
-    angle_coeff @angle:020_003_024  81.0 111.4
-    angle_coeff @angle:013_003_044  70.0 116.0
-    angle_coeff @angle:004_003_044  80.0 120.4
-    angle_coeff @angle:013_003_046  35.0 115.0
-    angle_coeff @angle:046_003_046  35.0 115.0
-    angle_coeff @angle:004_003_046  35.0 123.0
-    angle_coeff @angle:024_003_046  40.0 114.0
-    angle_coeff @angle:005_003_046  40.0 115.0
-    angle_coeff @angle:020_003_046  40.0 115.0
-    angle_coeff @angle:024_003_047  70.0 115.5
-    angle_coeff @angle:004_003_047  80.0 125.3
-    angle_coeff @angle:046_003_048  35.0 115.0
-    angle_coeff @angle:024_003_048  70.0 115.5
-    angle_coeff @angle:013_003_048  70.0 116.0
-    angle_coeff @angle:005_003_048  70.0 120.0
-    angle_coeff @angle:004_003_048  80.0 120.4
-    angle_coeff @angle:020_003_048  81.0 111.4
-    angle_coeff @angle:048_003_048  85.0 120.0
-    angle_coeff @angle:013_003_050  70.0 116.0
-    angle_coeff @angle:046_003_050  80.0 116.0
-    angle_coeff @angle:004_003_050  80.0 124.0
-    angle_coeff @angle:010_003_052  65.0 117.0
-    angle_coeff @angle:002_003_052  70.0 117.0
-    angle_coeff @angle:006_003_052  70.0 117.0
-    angle_coeff @angle:013_003_052  70.0 117.0
-    angle_coeff @angle:048_003_052  70.0 117.0
-    angle_coeff @angle:004_003_052  80.0 126.0
-    angle_coeff @angle:052_003_052  80.0 126.0
-    angle_coeff @angle:046_003_056  35.0 122.0
-    angle_coeff @angle:004_003_056  80.0 122.5
-    angle_coeff @angle:047_003_057  70.0 114.1
-    angle_coeff @angle:056_003_057  70.0 118.6
-    angle_coeff @angle:057_003_057  70.0 118.6
-    angle_coeff @angle:004_003_057  80.0 120.6
-    angle_coeff @angle:024_003_060  70.0 111.3
-    angle_coeff @angle:057_003_060  70.0 111.3
-    angle_coeff @angle:004_003_060  80.0 128.8
-    angle_coeff @angle:013_003_065  75.0 109.0
-    angle_coeff @angle:004_003_065  75.0 119.0
-    angle_coeff @angle:044_003_084  70.0 116.0
-    angle_coeff @angle:004_003_084  80.0 120.4
-    angle_coeff @angle:004_003_087  80.0 128.2
-    angle_coeff @angle:057_003_105  70.0 115.4
-    angle_coeff @angle:056_003_105  70.0 118.6
-    angle_coeff @angle:004_003_105  80.0 120.9
-    angle_coeff @angle:013_003_107  70.0 116.6
-    angle_coeff @angle:004_003_107  80.0 122.9
-    angle_coeff @angle:025_004_025  10.0 117.0
-    angle_coeff @angle:003_004_025  35.0 113.0
-    angle_coeff @angle:003_005_007  35.0 113.0
-    angle_coeff @angle:002_005_007  55.0 108.5
-    angle_coeff @angle:006_005_007  55.0 108.5
-    angle_coeff @angle:007_005_010  55.0 108.5
-    angle_coeff @angle:007_005_013  55.0 108.5
-    angle_coeff @angle:007_005_024  49.0 105.4
-    angle_coeff @angle:025_005_025  5.0 109.47
-    angle_coeff @angle:007_005_025  10.0 109.47
-    angle_coeff @angle:013_005_025  10.0 109.47
-    angle_coeff @angle:007_005_047  35.0 109.0
-    angle_coeff @angle:025_005_048  10.0 109.47
-    angle_coeff @angle:007_005_048  35.0 113.0
-    angle_coeff @angle:007_005_051  55.0 108.5
-    angle_coeff @angle:007_005_064  55.0 108.5
-    angle_coeff @angle:013_005_064  100.0 120.5
-    angle_coeff @angle:007_005_079  74.0 110.0
-    angle_coeff @angle:007_005_106  100.0 126.0
-    angle_coeff @angle:005_007_025  10.0 109.47
-    angle_coeff @angle:025_007_025  33.0 109.47
-    angle_coeff @angle:002_010_002  63.0 112.4
-    angle_coeff @angle:002_010_003  63.0 111.1
-    angle_coeff @angle:002_010_005  80.0 109.5
-    angle_coeff @angle:003_010_006  63.0 111.1
-    angle_coeff @angle:006_010_006  63.0 111.5
-    angle_coeff @angle:002_010_006  63.0 112.4
-    angle_coeff @angle:005_010_006  80.0 109.5
-    angle_coeff @angle:003_010_010  63.0 111.1
-    angle_coeff @angle:002_010_010  63.0 111.5
-    angle_coeff @angle:006_010_010  63.0 111.5
-    angle_coeff @angle:010_010_010  63.0 111.5
-    angle_coeff @angle:005_010_010  80.0 109.5
-    angle_coeff @angle:002_010_020  80.0 109.5
-    angle_coeff @angle:006_010_020  80.0 109.5
-    angle_coeff @angle:010_010_020  80.0 109.5
-    angle_coeff @angle:003_010_024  63.0 110.1
-    angle_coeff @angle:006_010_024  80.0 109.5
-    angle_coeff @angle:002_010_024  80.0 109.7
-    angle_coeff @angle:010_010_024  80.0 109.7
-    angle_coeff @angle:002_010_044  56.2 109.47
-    angle_coeff @angle:006_010_044  56.2 109.47
-    angle_coeff @angle:010_010_044  56.2 109.47
-    angle_coeff @angle:013_010_044  56.2 109.47
-    angle_coeff @angle:003_010_044  80.0 109.7
-    angle_coeff @angle:002_010_048  63.0 112.4
-    angle_coeff @angle:020_010_048  80.0 109.5
-    angle_coeff @angle:002_010_105  80.0 109.5
-    angle_coeff @angle:010_010_105  80.0 109.5
-    angle_coeff @angle:020_010_105  80.0 109.5
-    angle_coeff @angle:002_011_002  70.0 124.0
-    angle_coeff @angle:002_011_006  70.0 124.0
-    angle_coeff @angle:006_011_006  70.0 124.0
-    angle_coeff @angle:002_011_009  70.0 118.0
-    angle_coeff @angle:006_011_009  70.0 118.0
-    angle_coeff @angle:009_011_010  70.0 118.0
-    angle_coeff @angle:002_011_010  70.0 124.0
-    angle_coeff @angle:006_011_010  70.0 124.0
-    angle_coeff @angle:010_011_010  70.0 124.0
-    angle_coeff @angle:002_011_011  70.0 118.0
-    angle_coeff @angle:006_011_011  70.0 118.0
-    angle_coeff @angle:009_011_011  70.0 118.0
-    angle_coeff @angle:010_011_011  70.0 118.0
-    angle_coeff @angle:011_011_011  70.0 118.0
-    angle_coeff @angle:009_011_013  70.0 118.0
-    angle_coeff @angle:011_011_013  70.0 118.0
-    angle_coeff @angle:002_011_013  70.0 124.0
-    angle_coeff @angle:006_011_013  70.0 124.0
-    angle_coeff @angle:010_011_013  70.0 124.0
-    angle_coeff @angle:013_011_013  70.0 124.0
-    angle_coeff @angle:009_011_014  70.0 118.0
-    angle_coeff @angle:011_011_014  70.0 118.0
-    angle_coeff @angle:009_011_079  70.0 118.0
-    angle_coeff @angle:002_012_012  70.0 120.0
-    angle_coeff @angle:003_012_012  85.0 120.0
-    angle_coeff @angle:012_012_012  85.0 120.0
-    angle_coeff @angle:012_012_048  85.0 120.0
-    angle_coeff @angle:012_012_060  85.0 120.0
-    angle_coeff @angle:012_012_081  85.0 120.0
-    angle_coeff @angle:001_013_001  77.0 109.1
-    angle_coeff @angle:002_013_002  40.0 109.5
-    angle_coeff @angle:001_013_003  50.0 109.5
-    angle_coeff @angle:002_013_003  63.0 111.1
-    angle_coeff @angle:003_013_003  63.0 111.1
-    angle_coeff @angle:002_013_006  40.0 109.5
-    angle_coeff @angle:006_013_006  40.0 109.5
-    angle_coeff @angle:003_013_006  63.0 109.5
-    angle_coeff @angle:001_013_013  50.0 109.5
-    angle_coeff @angle:005_013_013  50.0 109.5
-    angle_coeff @angle:013_013_013  58.35 112.7
-    angle_coeff @angle:003_013_013  63.0 111.1
-    angle_coeff @angle:013_013_015  50.0 108.6
-    angle_coeff @angle:013_013_016  50.0 114.7
-    angle_coeff @angle:013_013_019  58.35 112.7
-    angle_coeff @angle:003_013_020  50.0 109.5
-    angle_coeff @angle:013_013_020  50.0 109.5
-    angle_coeff @angle:003_013_021  69.0 109.8
-    angle_coeff @angle:013_013_021  69.0 109.8
-    angle_coeff @angle:021_013_021  78.0 111.7
-    angle_coeff @angle:013_013_022  50.0 108.6
-    angle_coeff @angle:020_013_024  50.0 109.5
-    angle_coeff @angle:003_013_024  63.0 110.1
-    angle_coeff @angle:002_013_024  80.0 109.7
-    angle_coeff @angle:013_013_024  80.0 109.7
-    angle_coeff @angle:016_013_044  50.0 114.7
-    angle_coeff @angle:002_013_044  56.2 109.47
-    angle_coeff @angle:006_013_044  56.2 109.47
-    angle_coeff @angle:010_013_044  56.2 109.47
-    angle_coeff @angle:013_013_044  56.2 109.47
-    angle_coeff @angle:003_013_044  80.0 111.2
-    angle_coeff @angle:046_013_046  33.0 107.8
-    angle_coeff @angle:018_013_046  35.0 108.5
-    angle_coeff @angle:019_013_046  35.0 108.5
-    angle_coeff @angle:002_013_046  35.0 109.5
-    angle_coeff @angle:003_013_046  35.0 109.5
-    angle_coeff @angle:005_013_046  35.0 109.5
-    angle_coeff @angle:015_013_046  35.0 109.5
-    angle_coeff @angle:016_013_046  35.0 109.5
-    angle_coeff @angle:020_013_046  35.0 109.5
-    angle_coeff @angle:022_013_046  35.0 109.5
-    angle_coeff @angle:024_013_046  35.0 109.5
-    angle_coeff @angle:044_013_046  35.0 109.5
-    angle_coeff @angle:013_013_046  37.5 110.7
-    angle_coeff @angle:001_013_046  40.0 107.0
-    angle_coeff @angle:021_013_046  51.0 107.6
-    angle_coeff @angle:046_013_047  35.0 109.5
-    angle_coeff @angle:001_013_047  50.0 109.5
-    angle_coeff @angle:013_013_047  63.0 111.1
-    angle_coeff @angle:047_013_047  63.0 112.4
-    angle_coeff @angle:046_013_048  35.0 109.5
-    angle_coeff @angle:047_013_048  40.0 109.5
-    angle_coeff @angle:048_013_048  40.0 109.5
-    angle_coeff @angle:001_013_048  50.0 109.5
-    angle_coeff @angle:005_013_048  50.0 109.5
-    angle_coeff @angle:020_013_048  50.0 109.5
-    angle_coeff @angle:016_013_048  50.0 114.7
-    angle_coeff @angle:003_013_048  63.0 112.0
-    angle_coeff @angle:002_013_048  63.0 114.0
-    angle_coeff @angle:013_013_048  63.0 114.0
-    angle_coeff @angle:044_013_048  80.0 111.2
-    angle_coeff @angle:046_013_050  35.0 109.5
-    angle_coeff @angle:046_013_051  37.5 110.7
-    angle_coeff @angle:005_013_051  50.0 109.5
-    angle_coeff @angle:013_013_051  58.35 112.7
-    angle_coeff @angle:046_013_053  35.0 109.5
-    angle_coeff @angle:003_013_053  80.0 111.2
-    angle_coeff @angle:013_013_053  80.0 111.2
-    angle_coeff @angle:046_013_055  35.0 109.5
-    angle_coeff @angle:013_013_055  80.0 111.2
-    angle_coeff @angle:046_013_056  35.0 109.5
-    angle_coeff @angle:003_013_056  63.0 110.1
-    angle_coeff @angle:013_013_056  65.0 109.0
-    angle_coeff @angle:046_013_057  35.0 109.5
-    angle_coeff @angle:048_013_057  80.0 111.2
-    angle_coeff @angle:046_013_060  35.0 109.5
-    angle_coeff @angle:013_013_060  63.0 114.0
-    angle_coeff @angle:046_013_064  41.0 109.5
-    angle_coeff @angle:013_013_064  43.0 109.5
-    angle_coeff @angle:048_013_064  43.0 109.5
-    angle_coeff @angle:046_013_065  51.0 107.6
-    angle_coeff @angle:003_013_065  69.0 109.8
-    angle_coeff @angle:013_013_065  69.0 110.0
-    angle_coeff @angle:048_013_065  69.0 110.0
-    angle_coeff @angle:065_013_065  78.0 111.7
-    angle_coeff @angle:046_013_066  75.0 111.0
-    angle_coeff @angle:013_013_066  75.0 112.0
-    angle_coeff @angle:046_013_079  35.0 109.5
-    angle_coeff @angle:013_013_079  50.0 108.6
-    angle_coeff @angle:001_013_079  50.0 109.5
-    angle_coeff @angle:046_013_080  35.0 109.5
-    angle_coeff @angle:013_013_080  63.0 115.6
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-    angle_coeff @angle:045_105_062  30.0 128.8
-    angle_coeff @angle:060_105_062  70.0 105.4
-    angle_coeff @angle:006_105_062  70.0 128.8
-    angle_coeff @angle:010_105_062  70.0 128.8
-    angle_coeff @angle:013_105_062  70.0 128.8
-    angle_coeff @angle:051_105_062  70.0 128.8
-    angle_coeff @angle:004_106_024  20.0 109.5
-    angle_coeff @angle:024_106_024  20.0 109.5
-    angle_coeff @angle:013_107_013  50.0 118.0
-    angle_coeff @angle:003_107_013  50.0 121.9
-    angle_coeff @angle:001_108_013  35.0 110.5
-    angle_coeff @angle:013_108_013  60.0 110.0
-    angle_coeff @angle:013_108_020  60.0 100.0
-    angle_coeff @angle:020_108_020  60.0 110.0
-    angle_coeff @angle:013_108_021  35.0 110.5
-    angle_coeff @angle:045_108_045  35.0 109.5
-    angle_coeff @angle:013_108_045  35.0 110.5
-    angle_coeff @angle:046_108_046  35.0 109.5
-    angle_coeff @angle:013_108_046  35.0 110.5
-    angle_coeff @angle:013_108_065  35.0 110.5
-    angle_coeff @angle:013_108_066  35.0 110.5
-    angle_coeff @angle:013_108_108  50.0 112.0
-    angle_coeff @angle:046_109_048  35.0 123.3
-    angle_coeff @angle:046_109_050  35.0 120.0
-    angle_coeff @angle:013_109_050  70.0 124.0
-    angle_coeff @angle:046_109_109  35.0 120.0
-    angle_coeff @angle:013_109_109  70.0 124.0
-    angle_coeff @angle:050_109_109  70.0 124.0
-    angle_coeff @angle:048_109_109  85.0 117.0
-    angle_coeff @angle:004_110_047  160.0 180.0
-    angle_coeff @angle:047_110_047  160.0 180.0
-  } #(end of angle_coeffs)
-
-  # Rules for creating angle interactions according to atom type:
-  #   AngleTypeName     AtomType1       AtomType2          AtomType3
-  #   (* = wildcard)
-
-  write_once("Data Angles By Type") {
-    @angle:025_001_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a001*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:001_002_002 @atom:*_b*_a001*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i*
-    @angle:002_002_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i*
-    @angle:002_002_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i*
-    @angle:002_002_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i*
-    @angle:002_002_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i*
-    @angle:006_002_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i*
-    @angle:005_002_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i*
-    @angle:002_002_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:003_002_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:006_002_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:010_002_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:005_002_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:010_002_012 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i*
-    @angle:006_002_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:010_002_015 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i*
-    @angle:002_002_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i*
-    @angle:010_002_016 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i*
-    @angle:002_002_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:006_002_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:010_002_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:003_002_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:002_002_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:002_002_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:006_002_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:010_002_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:013_002_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:003_002_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:002_002_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:010_002_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:002_002_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i*
-    @angle:006_002_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i*
-    @angle:002_002_053 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i*
-    @angle:002_002_055 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i*
-    @angle:010_002_080 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i*
-    @angle:002_003_004 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i*
-    @angle:001_003_004 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i*
-    @angle:003_003_004 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i*
-    @angle:004_003_004 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i*
-    @angle:004_003_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i*
-    @angle:004_003_006 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a006*_d*_i*
-    @angle:005_003_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:004_003_010 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i*
-    @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i*
-    @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i*
-    @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i*
-    @angle:024_003_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:002_003_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:003_003_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:006_003_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:010_003_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:013_003_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:004_003_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:020_003_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:013_003_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:004_003_044 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i*
-    @angle:013_003_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:046_003_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:004_003_046 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:024_003_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:005_003_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:020_003_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:024_003_047 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:004_003_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_003_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:024_003_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_003_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:005_003_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
-    @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:013_003_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:004_003_065 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:044_003_084 @atom:*_b*_a044*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:004_003_084 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:004_003_087 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:057_003_105 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:056_003_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:004_003_105 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:013_003_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i*
-    @angle:004_003_107 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i*
-    @angle:025_004_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:003_004_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
-    @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
-    @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
-    @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i*
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-    @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i*
-    @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i*
-    @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
-    @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
-    @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
-    @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
-    @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
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-    @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i*
-    @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
-    @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
-    @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
-    @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
-    @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i*
-    @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
-    @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
-    @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
-    @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
-    @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
-    @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i*
-    @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i*
-    @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i*
-    @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i*
-    @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i*
-    @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
-    @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
-    @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
-    @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i*
-    @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i*
-    @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i*
-    @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i*
-    @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i*
-    @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i*
-    @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
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-    @angle:084_087_086 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a086*_d*_i*
-    @angle:049_087_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:060_087_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:084_087_087 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:086_087_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:084_087_088 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a088*_d*_i*
-    @angle:048_088_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a049*_d*_i*
-    @angle:049_088_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:013_088_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:019_088_061 @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i*
-    @angle:061_088_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a087*_d*_i*
-    @angle:004_089_090 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i*
-    @angle:090_089_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:004_089_091 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:013_090_089 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i*
-    @angle:089_090_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:013_090_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:024_091_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:013_091_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:044_091_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:046_091_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:016_091_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:046_091_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:046_091_089 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i*
-    @angle:024_091_089 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i*
-    @angle:046_091_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i*
-    @angle:016_091_090 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i*
-    @angle:091_091_091 @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:013_091_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:044_091_091 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:046_091_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:024_091_091 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:016_091_091 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:089_091_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:047_091_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:090_091_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i*
-    @angle:013_095_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:013_095_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:013_101_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i*
-    @angle:045_101_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i*
-    @angle:045_101_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_101_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:013_102_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i*
-    @angle:048_102_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i*
-    @angle:103_102_103 @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i*
-    @angle:025_103_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a025*_d*_i*
-    @angle:025_103_102 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i*
-    @angle:013_104_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:003_105_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a010*_d*_i*
-    @angle:003_105_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:003_105_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a045*_d*_i*
-    @angle:045_105_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:013_105_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:003_105_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:003_105_051 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i*
-    @angle:047_105_051 @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i*
-    @angle:045_105_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:006_105_060 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:010_105_060 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:013_105_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:051_105_060 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i*
-    @angle:045_105_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:060_105_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:006_105_062 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:010_105_062 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:013_105_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:051_105_062 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i*
-    @angle:004_106_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i*
-    @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i*
-    @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i*
-    @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i*
-    @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i*
-    @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i*
-    @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i*
-    @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i*
-    @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i*
-    @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i*
-    @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i*
-    @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i*
-    @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
-    @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i*
-    @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i*
-  } #(end of angles by type)
-
-
-
-
-  # ----------- Dihedral Interactions: ------------
-  # http://lammps.sandia.gov/doc/dihedral_opls.html
-  # Syntax:
-  # dihedral_coeff DihedralTypeName  parameters...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:X_002_002_002  -2.5 1.25 3.1 0.0
-    dihedral_coeff @dihedral:X_002_002_006  -2.5 1.25 3.1 0.0
-    dihedral_coeff @dihedral:001_002_002_002  -2.0 0.7 3.0 0.0
-    dihedral_coeff @dihedral:001_002_002_006  -2.0 0.7 3.0 0.0
-    dihedral_coeff @dihedral:002_002_002_002  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_002_006  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_002_010  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_002_013  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_002_065  -2.0 0.5 3.25 0.0
-    dihedral_coeff @dihedral:006_002_002_006  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:006_002_002_065  -2.0 0.5 3.25 0.0
-    dihedral_coeff @dihedral:010_002_002_010  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_005_007  0.3 0.0 1.3 0.0
-    dihedral_coeff @dihedral:006_002_005_007  0.3 0.0 1.3 0.0
-    dihedral_coeff @dihedral:010_002_005_007  0.3 0.0 1.3 0.0
-    dihedral_coeff @dihedral:X_002_010_002  -2.5 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_010_002  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:002_002_013_002  -3.4 1.25 3.1 0.0
-    dihedral_coeff @dihedral:006_002_020_002  -7.4 3.0 1.8 0.0
-    dihedral_coeff @dihedral:006_002_020_006  -8.4 3.0 1.8 0.0
-    dihedral_coeff @dihedral:004_003_003_004  1.6 3.2 0.0 0.0
-    dihedral_coeff @dihedral:004_003_003_013  0.0 0.5 0.0 0.0
-    dihedral_coeff @dihedral:004_003_003_024  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_003_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_003_003_013  0.7 -1.5 0.0 0.0
-    dihedral_coeff @dihedral:013_003_003_024  -0.5 0.2 0.0 0.0
-    dihedral_coeff @dihedral:013_003_003_046  0.8 -0.76 0.0 0.0
-    dihedral_coeff @dihedral:024_003_003_046  -0.9 0.3 0.0 0.0
-    dihedral_coeff @dihedral:046_003_003_046  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:003_003_005_007  3.0 5.5 0.0 0.0
-    dihedral_coeff @dihedral:004_003_005_007  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:013_003_005_007  1.5 5.5 0.0 0.0
-    dihedral_coeff @dihedral:024_003_005_007  -2.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:046_003_005_007  1.5 5.5 0.0 0.0
-    dihedral_coeff @dihedral:048_003_005_007  4.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:001_003_013_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:001_003_013_046  0.0 0.0 0.36 0.0
-    dihedral_coeff @dihedral:003_003_013_046  0.0 0.0 0.085 0.0
-    dihedral_coeff @dihedral:004_003_013_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_021  -0.65 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_044  0.0 0.82 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_024  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_013_048  0.0 0.546 0.0 0.0
-    dihedral_coeff @dihedral:005_003_013_013  0.0 1.412 0.0 0.0
-    dihedral_coeff @dihedral:005_003_013_044  5.26 0.82 0.0 0.0
-    dihedral_coeff @dihedral:005_003_013_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_003_013_013  1.454 -0.144 -0.775 0.0
-    dihedral_coeff @dihedral:013_003_013_046  0.0 0.0 0.275 0.0
-    dihedral_coeff @dihedral:020_003_013_013  0.0 0.0 -0.553 0.0
-    dihedral_coeff @dihedral:020_003_013_046  0.0 0.0 0.132 0.0
-    dihedral_coeff @dihedral:021_003_013_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:021_003_013_046  0.0 0.0 0.36 0.0
-    dihedral_coeff @dihedral:024_003_013_013  1.173 0.189 -1.2 0.0
-    dihedral_coeff @dihedral:024_003_013_021  0.65 0.0 0.0 0.0
-    dihedral_coeff @dihedral:024_003_013_024  1.816 1.222 1.581 0.0
-    dihedral_coeff @dihedral:024_003_013_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:046_003_013_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:046_003_013_046  0.0 0.0 0.36 0.0
-    dihedral_coeff @dihedral:048_003_013_046  0.0 0.0 0.275 0.0
-    dihedral_coeff @dihedral:052_003_013_013  0.0 0.82 0.0 0.0
-    dihedral_coeff @dihedral:052_003_013_044  0.0 0.82 0.0 0.0
-    dihedral_coeff @dihedral:052_003_013_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:065_003_013_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:065_003_013_046  0.0 0.0 0.36 0.0
-    dihedral_coeff @dihedral:107_003_013_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_003_020_013  0.0 5.124 0.0 0.0
-    dihedral_coeff @dihedral:004_003_020_048  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:013_003_020_013  4.669 5.124 0.0 0.0
-    dihedral_coeff @dihedral:013_003_020_048  1.5 5.0 0.0 0.0
-    dihedral_coeff @dihedral:024_003_020_013  -2.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:046_003_020_013  4.669 5.124 0.0 0.0
-    dihedral_coeff @dihedral:048_003_020_013  4.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:003_003_024_013  0.4 4.9 0.0 0.0
-    dihedral_coeff @dihedral:003_003_024_045  0.0 4.9 0.0 0.0
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-    dihedral_coeff @dihedral:004_003_024_047  0.0 6.089 0.0 0.0
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-    dihedral_coeff @dihedral:004_003_084_087  0.75 1.5 0.0 0.0
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-    dihedral_coeff @dihedral:007_005_044_045  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:007_005_024_003  5.519 -6.7 0.581 0.0
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-    dihedral_coeff @dihedral:007_005_048_048  0.0 1.682 0.0 0.0
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-    dihedral_coeff @dihedral:007_005_079_048  2.0 0.0 0.0 0.0
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-    dihedral_coeff @dihedral:X_013_013_013  1.711 -0.5 0.663 0.0
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-    dihedral_coeff @dihedral:005_013_013_005  9.508 0.0 0.0 0.0
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-    dihedral_coeff @dihedral:013_013_013_079  1.262 -0.198 0.465 0.0
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-    dihedral_coeff @dihedral:013_047_110_047  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:046_047_110_047  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_048_048_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_048_048_013  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_048_048_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:001_048_048_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:001_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_048_048_013  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_048_048_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_048_048_050  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:021_048_048_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:021_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:044_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:047_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_050  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_055  0.0 1.62 0.0 -0.44
-    dihedral_coeff @dihedral:048_048_048_060  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_065  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_066  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_048_109  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_050  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_060  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_065  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_066  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_048_109  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:056_048_048_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_050_046  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:048_048_050_047  1.241 3.353 -0.286 0.0
-    dihedral_coeff @dihedral:056_048_050_046  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:056_048_050_047  1.241 3.353 -0.286 0.0
-    dihedral_coeff @dihedral:048_048_053_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:048_048_053_054  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_048_055_045  0.0 2.03 0.0 0.0
-    dihedral_coeff @dihedral:048_048_055_045  0.0 3.9 0.0 0.0
-    dihedral_coeff @dihedral:055_048_055_013  0.0 7.936 0.0 0.0
-    dihedral_coeff @dihedral:055_048_055_045  0.0 3.9 0.0 0.0
-    dihedral_coeff @dihedral:060_048_055_045  0.0 2.03 0.0 0.0
-    dihedral_coeff @dihedral:X_048_056_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_056_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_056_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_048_060_X  0.0 7.0 0.0 0.0
-    dihedral_coeff @dihedral:X_048_079_023  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:048_048_079_013  0.0 -0.9 0.0 0.0
-    dihedral_coeff @dihedral:048_048_079_024  1.656 -0.768 -0.117 0.0
-    dihedral_coeff @dihedral:048_048_086_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_086_056  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_048_086_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_086_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_086_056  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_086_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:056_048_086_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:056_048_086_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_048_088_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:056_048_101_013  0.0 3.651 0.0 0.0
-    dihedral_coeff @dihedral:048_048_102_103  0.0 1.15 0.0 0.0
-    dihedral_coeff @dihedral:048_048_109_013  0.205 -0.531 0.0 0.0
-    dihedral_coeff @dihedral:048_048_109_046  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:048_048_109_109  1.241 3.353 -0.286 0.0
-    dihedral_coeff @dihedral:X_050_050_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:003_050_050_003  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_050_050_013  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:013_050_050_046  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:013_050_050_047  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:046_050_050_046  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:046_050_050_047  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:047_050_050_047  1.423 4.055 0.858 0.0
-    dihedral_coeff @dihedral:013_050_109_013  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:013_050_109_109  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:046_050_109_013  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:046_050_109_046  0.0 0.0 0.3 0.0
-    dihedral_coeff @dihedral:046_050_109_109  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:047_050_109_013  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:047_050_109_046  0.0 0.0 -0.372 0.0
-    dihedral_coeff @dihedral:047_050_109_109  1.423 4.055 0.858 0.0
-    dihedral_coeff @dihedral:013_053_082_061  0.0 2.1 0.0 0.0
-    dihedral_coeff @dihedral:048_053_082_061  0.0 2.1 0.0 0.0
-    dihedral_coeff @dihedral:045_055_059_X  0.0 2.03 0.0 0.0
-    dihedral_coeff @dihedral:013_056_056_013  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:013_056_056_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_056_056_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_056_059_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_056_059_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_056_060_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_056_062_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_056_082_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_056_086_048  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_056_086_086  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_057_060_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:045_057_060_X  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:X_057_061_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_057_062_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_057_081_X  0.0 3.05 0.0 0.0
-    dihedral_coeff @dihedral:X_057_082_X  0.0 4.65 0.0 0.0
-    dihedral_coeff @dihedral:X_057_082_049  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:045_057_082_X  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:X_057_084_X  0.0 2.8 0.0 0.0
-    dihedral_coeff @dihedral:045_057_084_X  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:061_057_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:084_057_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_060_060_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_060_061_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_060_080_X  0.0 3.35 0.0 0.0
-    dihedral_coeff @dihedral:X_060_081_X  0.0 6.0 0.0 0.0
-    dihedral_coeff @dihedral:X_060_087_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_060_087_084  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:060_060_087_084  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_061_061_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_061_062_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_061_082_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_061_082_049  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:083_061_082_016  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:088_061_082_016  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:088_061_082_020  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_061_083_X  0.0 4.8 0.0 0.0
-    dihedral_coeff @dihedral:082_061_083_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:082_061_083_084  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_061_084_X  0.0 10.0 0.0 0.0
-    dihedral_coeff @dihedral:X_061_088_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:082_061_088_084  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_080_084_X  0.0 13.05 0.0 0.0
-    dihedral_coeff @dihedral:X_082_084_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:016_082_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:020_082_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:057_082_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:061_082_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_082_087_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_083_084_X  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:X_083_084_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:049_083_084_X  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:049_083_084_016  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:049_083_084_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:061_083_084_016  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:061_083_084_020  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:061_083_084_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_083_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:061_083_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:061_083_087_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:084_083_087_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_084_084_X  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:X_084_084_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:016_084_084_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:049_084_084_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:X_084_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:016_084_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:020_084_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:057_084_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_084_087_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_084_087_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_084_087_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_084_088_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:016_084_088_049  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:016_084_088_061  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:020_084_088_061  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_084_088_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:049_084_088_061  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:048_086_086_048  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:048_086_086_056  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:048_086_087_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:048_086_088_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:048_086_088_061  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:056_086_088_X  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_087_087_020  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_087_087_057  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:X_087_087_087  0.0 2.17 0.0 0.0
-    dihedral_coeff @dihedral:049_087_087_049  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:004_089_090_013  0.0 6.089 0.0 0.0
-    dihedral_coeff @dihedral:004_089_090_045  0.0 4.9 0.0 0.0
-    dihedral_coeff @dihedral:004_089_090_048  0.0 6.089 0.0 0.0
-    dihedral_coeff @dihedral:004_089_090_091  0.0 20.0 0.0 0.0
-    dihedral_coeff @dihedral:091_089_090_013  2.3 6.089 0.0 0.0
-    dihedral_coeff @dihedral:091_089_090_045  0.0 4.9 0.0 0.0
-    dihedral_coeff @dihedral:091_089_090_048  2.3 6.089 0.0 0.0
-    dihedral_coeff @dihedral:091_089_090_091  2.3 6.089 0.0 0.0
-    dihedral_coeff @dihedral:X_089_091_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_089_091_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:004_089_091_091  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:090_089_091_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:090_089_091_091  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_090_091_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_090_091_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_090_091_091  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_091_091_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_091_091_024  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_091_091_013  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_091_091_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:046_091_091_046  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:046_091_091_091  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:091_091_091_091  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:X_109_109_X  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:013_109_109_013  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:013_109_109_046  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:013_109_109_048  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:013_109_109_050  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:013_109_109_109  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:046_109_109_046  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:046_109_109_048  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:046_109_109_050  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:046_109_109_109  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:048_109_109_048  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:048_109_109_050  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:048_109_109_109  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:050_109_109_050  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:050_109_109_109  0.0 14.0 0.0 0.0
-    dihedral_coeff @dihedral:109_109_109_109  1.423 4.055 0.858 0.0
-    dihedral_coeff @dihedral:024_003_013_053  1.816 1.222 1.581 0.0
-    dihedral_coeff @dihedral:052_003_013_024  0.0 0.82 0.0 0.0
-    dihedral_coeff @dihedral:003_013_013_053  1.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:003_013_013_083  -1.697 -0.456 0.585 0.0
-    dihedral_coeff @dihedral:003_013_013_084  -1.697 -0.456 0.585 0.0
-    dihedral_coeff @dihedral:003_013_013_085  -1.697 -0.456 0.585 0.0
-    dihedral_coeff @dihedral:005_013_013_053  6.28 -1.467 2.03 0.0
-    dihedral_coeff @dihedral:015_013_013_053  1.428 0.086 0.029 0.0
-    dihedral_coeff @dihedral:016_013_013_053  1.428 0.086 0.029 0.0
-    dihedral_coeff @dihedral:013_013_013_055  2.732 -0.229 0.485 0.0
-    dihedral_coeff @dihedral:024_013_013_083  0.845 -0.962 0.713 0.0
-    dihedral_coeff @dihedral:053_013_013_083  1.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:024_013_013_084  0.845 -0.962 0.713 0.0
-    dihedral_coeff @dihedral:053_013_013_084  1.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:024_013_013_085  0.845 -0.962 0.713 0.0
-    dihedral_coeff @dihedral:046_013_013_085  0.0 0.0 0.462 0.0
-    dihedral_coeff @dihedral:053_013_013_085  1.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:003_013_053_013  1.438 -0.124 0.264 0.0
-    dihedral_coeff @dihedral:003_013_053_054  0.0 0.0 0.347 0.0
-    dihedral_coeff @dihedral:013_013_053_054  0.0 0.0 0.347 0.0
-    dihedral_coeff @dihedral:046_013_055_054  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_013_085_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:013_013_085_057  1.7 -0.6 0.0 0.0
-    dihedral_coeff @dihedral:046_013_085_X  0.0 0.0 0.0 0.0
-    dihedral_coeff @dihedral:055_048_055_054  0.0 3.9 0.0 0.0
-    dihedral_coeff @dihedral:X_048_081_X  0.0 7.25 0.0 0.0
-    dihedral_coeff @dihedral:X_057_085_X  0.0 5.0 0.0 0.0
-    dihedral_coeff @dihedral:X_085_085_X  0.0 10.75 0.0 0.0
-    dihedral_coeff @dihedral:013_013_013_020  1.3 -0.05 0.2 0.0
-    dihedral_coeff @dihedral:013_013_013_047  1.3 -0.05 0.2 0.0
-  } #(end of dihedral_coeffs)
-
-  # Rules for creating dihedral interactions according to atom type:
-  #   DihedralTypeName     AtomType1     AtomType2     AtomType3     AtomType4
-  #   (* = wildcard)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i*
-    @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i*
-    @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i*
-    @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
-    @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*
-    @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
-    @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
-    @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*
-    @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*
-    @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i*
-    @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i*
-    @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:*
-    @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i*
-    @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i*
-    @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i*
-    @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i*
-    @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i*
-    @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
-    @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i*
-    @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
-    @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i*
-    @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i*
-    @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i*
-    @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i*
-    @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
-    @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
-    @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
-    @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
-    @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i*
-    @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i*
-    @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i*
-    @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i*
-    @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i*
-    @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i*
-    @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
-    @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i*
-    @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
-    @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i*
-    @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i*
-    @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i*
-    @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i*
-    @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
-    @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
-    @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i*
-    @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i*
-    @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i*
-    @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i*
-    @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*
-    @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i*
-    @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i*
-    @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i*
-    @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i*
-    @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i*
-    @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i*
-    @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i*
-    @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*
-    @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i*
-    @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
-    @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
-    @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i*
-    @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i*
-    @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
-    @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i*
-    @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i*
-    @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:*
-    @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:*
-    @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
-    @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
-    @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*
-    @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i*
-    @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*
-    @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i*
-    @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:*
-    @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:*
-    @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i*
-    @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:*
-    @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:*
-    @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
-    @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
-    @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
-    @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
-    @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i*
-    @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i*
-    @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
-    @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i*
-    @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i*
-    @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*
-    @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i*
-    @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i*
-    @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:*
-    @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*
-    @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*
-    @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i*
-    @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
-    @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
-    @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i*
-    @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i*
-    @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i*
-    @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i*
-    @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:*
-    @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*
-    @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i*
-    @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i*
-    @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*
-    @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*
-    @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i*
-    @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i*
-    @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i*
-    @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i*
-    @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i*
-    @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i*
-    @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*
-    @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
-    @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
-    @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i*
-    @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
-    @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*
-    @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:*
-    @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
-    @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:*
-    @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:*
-    @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:*
-    @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*
-    @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:*
-    @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:*
-    @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:*
-    @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:*
-    @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:*
-    @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*
-    @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*
-    @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
-    @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*
-    @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
-    @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:*
-    @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
-    @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*
-    @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i*
-    @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
-    @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
-    @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i*
-    @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*
-    @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*
-    @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*
-    @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
-    @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*
-    @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
-    @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
-    @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
-    @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
-    @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
-    @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
-    @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
-    @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
-    @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i*
-    @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
-    @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
-    @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
-    @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
-    @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
-    @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
-    @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
-    @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*
-    @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i*
-    @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*
-    @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
-    @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:*
-    @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:*
-    @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:*
-    @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
-    @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
-  } #(end of dihedrals by type)
-
-
-
-
-  # ---------- Improper Interactions: ----------
-  # http://lammps.sandia.gov/doc/improper_harmonic.html
-  # Syntax:
-  # improper_coeff ImproperTypeName  parameters
-
-  write_once("In Settings") {
-    # The following force field parameters were converted from
-    # the tinker parameter file (oplsaa.prm) and then edited by hand:
-    # Thanks to David Huang (adelaide.edu.au) for the corrections:
- 
-    improper_coeff @improper:X_X_003_004  10.5 180.0  # (moltemplate)
-    # <==> "imptors 0 0 3 4  21.000 180.0 2" in oplsaa.prm (tinker)
-    # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs)
-
-    improper_coeff @improper:X_X_003_052  10.5 180.0  # (moltemplate)
-    # <==> "imptors 0 0 3 52  21.000 180.0 2" in oplsaa.prm (tinker)
-    # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs)
-
-    improper_coeff @improper:X_X_024_X  1.0 180.0  # (moltemplate)
-    # <==> "imptors 0 0 24 0  5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT?
-    # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs)
-
-    improper_coeff @improper:X_X_047_X  15.0 180.0  # (moltemplate)
-    # <==> "imptors 0 0 47 0  30.000 180.0 2" in oplsaa.prm (tinker)
-    # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs)
-
-    improper_coeff @improper:X_X_048_X  1.1 180.0  # (moltemplate)
-    # <==> "imptors 0 0 48 0  5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT?
-    # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs)
-
-    improper_coeff @improper:055_055_X_055  10.5 180.0
-    # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs)
-    # <==> no corresponding line found in oplsaa.prm (tinker)
-
-    # --- As of 2017-9-13, I am unsure if I should add this rule: ----
-    # The gromacs file for oplsaa include the following line:
-    # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs)
-    # but there is no corresponding line found in oplsaa.prm (tinker)
-    # and there is no corresponding line from opls-a.prm (emc (BASF))
-    # I'm not sure what the "NO" and "ON" correspond to.  If I had to guess,
-    # the corresponding moltemplate line might be one of these two choices:
-    # improper_coeff @improper:X_103_102_102  10.5 180.0  ?
-    # improper_coeff @improper:X_102_103_103  10.5 180.0  ?
-    # but I'd prefer to leave this out.
-
-  } #(end of improper_coeffs)
-
-
-  # Rules for creating improper interactions according to atom type:
-  #   ImproperTypeName   AtomType1    AtomType2       AtomType3       AtomType4
-  #   (* = wildcard)
-  write_once("Data Impropers By Type (opls_imp.py)") {
-    @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004*
-    @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052*
-    @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:*
-    @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:*
-    @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:*
-    @improper:055_055_X_055 @atom:*_b*_a*_d*_i55 @atom:*_b*_a*_d*_i55 @atom:* @atom:*_b*_a*_d*_i55
-  } #(end of impropers by type)
-
-
-
-
-  # --------   (descriptive comment)   --------
-  # ---- biologically relevant atom types: ----
-  # biotype       1    N       "Glycine"                         180
-  # biotype       2    CA      "Glycine"                         165
-  # biotype       3    C       "Glycine"                         177
-  # biotype       4    HN      "Glycine"                         183
-  # biotype       5    O       "Glycine"                         178
-  # biotype       6    HA      "Glycine"                          85
-  # biotype       7    N       "Alanine"                         180
-  # biotype       8    CA      "Alanine"                         166
-  # biotype       9    C       "Alanine"                         177
-  # biotype      10    HN      "Alanine"                         183
-  # biotype      11    O       "Alanine"                         178
-  # biotype      12    HA      "Alanine"                          85
-  # biotype      13    CB      "Alanine"                          80
-  # biotype      14    HB      "Alanine"                          85
-  # biotype      15    N       "Valine"                          180
-  # biotype      16    CA      "Valine"                          166
-  # biotype      17    C       "Valine"                          177
-  # biotype      18    HN      "Valine"                          183
-  # biotype      19    O       "Valine"                          178
-  # biotype      20    HA      "Valine"                           85
-  # biotype      21    CB      "Valine"                           82
-  # biotype      22    HB      "Valine"                           85
-  # biotype      23    CG1     "Valine"                           80
-  # biotype      24    HG1     "Valine"                           85
-  # biotype      25    CG2     "Valine"                           80
-  # biotype      26    HG2     "Valine"                           85
-  # biotype      27    N       "Leucine"                         180
-  # biotype      28    CA      "Leucine"                         166
-  # biotype      29    C       "Leucine"                         177
-  # biotype      30    HN      "Leucine"                         183
-  # biotype      31    O       "Leucine"                         178
-  # biotype      32    HA      "Leucine"                          85
-  # biotype      33    CB      "Leucine"                          81
-  # biotype      34    HB      "Leucine"                          85
-  # biotype      35    CG      "Leucine"                          82
-  # biotype      36    HG      "Leucine"                          85
-  # biotype      37    CD1     "Leucine"                          80
-  # biotype      38    HD1     "Leucine"                          85
-  # biotype      39    CD2     "Leucine"                          80
-  # biotype      40    HD2     "Leucine"                          85
-  # biotype      41    N       "Isoleucine"                      180
-  # biotype      42    CA      "Isoleucine"                      166
-  # biotype      43    C       "Isoleucine"                      177
-  # biotype      44    HN      "Isoleucine"                      183
-  # biotype      45    O       "Isoleucine"                      178
-  # biotype      46    HA      "Isoleucine"                       85
-  # biotype      47    CB      "Isoleucine"                       82
-  # biotype      48    HB      "Isoleucine"                       85
-  # biotype      49    CG1     "Isoleucine"                       80
-  # biotype      50    HG1     "Isoleucine"                       85
-  # biotype      51    CG2     "Isoleucine"                       81
-  # biotype      52    HG2     "Isoleucine"                       85
-  # biotype      53    CD      "Isoleucine"                       80
-  # biotype      54    HD      "Isoleucine"                       85
-  # biotype      55    N       "Serine"                          180
-  # biotype      56    CA      "Serine"                          166
-  # biotype      57    C       "Serine"                          177
-  # biotype      58    HN      "Serine"                          183
-  # biotype      59    O       "Serine"                          178
-  # biotype      60    HA      "Serine"                           85
-  # biotype      61    CB      "Serine"                           99
-  # biotype      62    HB      "Serine"                           85
-  # biotype      63    OG      "Serine"                           96
-  # biotype      64    HG      "Serine"                           97
-  # biotype      65    N       "Threonine"                       180
-  # biotype      66    CA      "Threonine"                       166
-  # biotype      67    C       "Threonine"                       177
-  # biotype      68    HN      "Threonine"                       183
-  # biotype      69    O       "Threonine"                       178
-  # biotype      70    HA      "Threonine"                        85
-  # biotype      71    CB      "Threonine"                       100
-  # biotype      72    HB      "Threonine"                        85
-  # biotype      73    OG1     "Threonine"                        96
-  # biotype      74    HG1     "Threonine"                        97
-  # biotype      75    CG2     "Threonine"                        80
-  # biotype      76    HG2     "Threonine"                        85
-  # biotype      77    N       "Cysteine (SH)"                   180
-  # biotype      78    CA      "Cysteine (SH)"                   166
-  # biotype      79    C       "Cysteine (SH)"                   177
-  # biotype      80    HN      "Cysteine (SH)"                   183
-  # biotype      81    O       "Cysteine (SH)"                   178
-  # biotype      82    HA      "Cysteine (SH)"                    85
-  # biotype      83    CB      "Cysteine (SH)"                   148
-  # biotype      84    HB      "Cysteine (SH)"                    85
-  # biotype      85    SG      "Cysteine (SH)"                   142
-  # biotype      86    HG      "Cysteine (SH)"                   146
-  # biotype      87    N       "Cystine (SS)"                    180
-  # biotype      88    CA      "Cystine (SS)"                    166
-  # biotype      89    C       "Cystine (SS)"                    177
-  # biotype      90    HN      "Cystine (SS)"                    183
-  # biotype      91    O       "Cystine (SS)"                    178
-  # biotype      92    HA      "Cystine (SS)"                     85
-  # biotype      93    CB      "Cystine (SS)"                    156
-  # biotype      94    HB      "Cystine (SS)"                     85
-  # biotype      95    SG      "Cystine (SS)"                    145
-  # biotype      96    N       "Cysteine (S-)"                    -1
-  # biotype      97    CA      "Cysteine (S-)"                    -1
-  # biotype      98    C       "Cysteine (S-)"                    -1
-  # biotype      99    HN      "Cysteine (S-)"                    -1
-  # biotype     100    O       "Cysteine (S-)"                    -1
-  # biotype     101    HA      "Cysteine (S-)"                    -1
-  # biotype     102    CB      "Cysteine (S-)"                    -1
-  # biotype     103    HB      "Cysteine (S-)"                    -1
-  # biotype     104    SG      "Cysteine (S-)"                    -1
-  # biotype     105    N       "Proline"                         181
-  # biotype     106    CA      "Proline"                         188
-  # biotype     107    C       "Proline"                         177
-  # biotype     108    O       "Proline"                         178
-  # biotype     109    HA      "Proline"                          85
-  # biotype     110    CB      "Proline"                          81
-  # biotype     111    HB      "Proline"                          85
-  # biotype     112    CG      "Proline"                          81
-  # biotype     113    HG      "Proline"                          85
-  # biotype     114    CD      "Proline"                         187
-  # biotype     115    HD      "Proline"                          85
-  # biotype     116    N       "Phenylalanine"                   180
-  # biotype     117    CA      "Phenylalanine"                   166
-  # biotype     118    C       "Phenylalanine"                   177
-  # biotype     119    HN      "Phenylalanine"                   183
-  # biotype     120    O       "Phenylalanine"                   178
-  # biotype     121    HA      "Phenylalanine"                    85
-  # biotype     122    CB      "Phenylalanine"                    94
-  # biotype     123    HB      "Phenylalanine"                    85
-  # biotype     124    CG      "Phenylalanine"                    90
-  # biotype     125    CD      "Phenylalanine"                    90
-  # biotype     126    HD      "Phenylalanine"                    91
-  # biotype     127    CE      "Phenylalanine"                    90
-  # biotype     128    HE      "Phenylalanine"                    91
-  # biotype     129    CZ      "Phenylalanine"                    90
-  # biotype     130    HZ      "Phenylalanine"                    91
-  # biotype     131    N       "Tyrosine"                        180
-  # biotype     132    CA      "Tyrosine"                        166
-  # biotype     133    C       "Tyrosine"                        177
-  # biotype     134    HN      "Tyrosine"                        183
-  # biotype     135    O       "Tyrosine"                        178
-  # biotype     136    HA      "Tyrosine"                         85
-  # biotype     137    CB      "Tyrosine"                         94
-  # biotype     138    HB      "Tyrosine"                         85
-  # biotype     139    CG      "Tyrosine"                         90
-  # biotype     140    CD      "Tyrosine"                         90
-  # biotype     141    HD      "Tyrosine"                         91
-  # biotype     142    CE      "Tyrosine"                         90
-  # biotype     143    HE      "Tyrosine"                         91
-  # biotype     144    CZ      "Tyrosine"                        108
-  # biotype     145    OH      "Tyrosine"                        109
-  # biotype     146    HH      "Tyrosine"                        110
-  # biotype     147    N       "Tyrosine (O-)"                    -1
-  # biotype     148    CA      "Tyrosine (O-)"                    -1
-  # biotype     149    C       "Tyrosine (O-)"                    -1
-  # biotype     150    HN      "Tyrosine (O-)"                    -1
-  # biotype     151    O       "Tyrosine (O-)"                    -1
-  # biotype     152    HA      "Tyrosine (O-)"                    -1
-  # biotype     153    CB      "Tyrosine (O-)"                    -1
-  # biotype     154    HB      "Tyrosine (O-)"                    -1
-  # biotype     155    CG      "Tyrosine (O-)"                    -1
-  # biotype     156    CD      "Tyrosine (O-)"                    -1
-  # biotype     157    HD      "Tyrosine (O-)"                    -1
-  # biotype     158    CE      "Tyrosine (O-)"                    -1
-  # biotype     159    HE      "Tyrosine (O-)"                    -1
-  # biotype     160    CZ      "Tyrosine (O-)"                    -1
-  # biotype     161    OH      "Tyrosine (O-)"                    -1
-  # biotype     162    N       "Tryptophan"                      180
-  # biotype     163    CA      "Tryptophan"                      166
-  # biotype     164    C       "Tryptophan"                      177
-  # biotype     165    HN      "Tryptophan"                      183
-  # biotype     166    O       "Tryptophan"                      178
-  # biotype     167    HA      "Tryptophan"                       85
-  # biotype     168    CB      "Tryptophan"                       81
-  # biotype     169    HB      "Tryptophan"                       85
-  # biotype     170    CG      "Tryptophan"                      441
-  # biotype     171    CD1     "Tryptophan"                      455
-  # biotype     172    HD1     "Tryptophan"                       91
-  # biotype     173    CD2     "Tryptophan"                      442
-  # biotype     174    NE1     "Tryptophan"                      444
-  # biotype     175    HE1     "Tryptophan"                      445
-  # biotype     176    CE2     "Tryptophan"                      443
-  # biotype     177    CE3     "Tryptophan"                       90
-  # biotype     178    HE3     "Tryptophan"                       91
-  # biotype     179    CZ2     "Tryptophan"                       90
-  # biotype     180    HZ2     "Tryptophan"                       91
-  # biotype     181    CZ3     "Tryptophan"                       90
-  # biotype     182    HZ3     "Tryptophan"                       91
-  # biotype     183    CH2     "Tryptophan"                       90
-  # biotype     184    HH2     "Tryptophan"                       91
-  # biotype     185    N       "Histidine (+)"                   180
-  # biotype     186    CA      "Histidine (+)"                   166
-  # biotype     187    C       "Histidine (+)"                   177
-  # biotype     188    HN      "Histidine (+)"                   183
-  # biotype     189    O       "Histidine (+)"                   178
-  # biotype     190    HA      "Histidine (+)"                    85
-  # biotype     191    CB      "Histidine (+)"                   446
-  # biotype     192    HB      "Histidine (+)"                    85
-  # biotype     193    CG      "Histidine (+)"                   451
-  # biotype     194    ND1     "Histidine (+)"                   453
-  # biotype     195    HD1     "Histidine (+)"                   454
-  # biotype     196    CD2     "Histidine (+)"                   451
-  # biotype     197    HD2     "Histidine (+)"                    91
-  # biotype     198    CE1     "Histidine (+)"                   450
-  # biotype     199    HE1     "Histidine (+)"                    91
-  # biotype     200    NE2     "Histidine (+)"                   453
-  # biotype     201    HE2     "Histidine (+)"                   454
-  # biotype     202    N       "Histidine (HD)"                  180
-  # biotype     203    CA      "Histidine (HD)"                  166
-  # biotype     204    C       "Histidine (HD)"                  177
-  # biotype     205    HN      "Histidine (HD)"                  183
-  # biotype     206    O       "Histidine (HD)"                  178
-  # biotype     207    HA      "Histidine (HD)"                   85
-  # biotype     208    CB      "Histidine (HD)"                  446
-  # biotype     209    HB      "Histidine (HD)"                   85
-  # biotype     210    CG      "Histidine (HD)"                  449
-  # biotype     211    ND1     "Histidine (HD)"                  444
-  # biotype     212    HD1     "Histidine (HD)"                  445
-  # biotype     213    CD2     "Histidine (HD)"                  448
-  # biotype     214    HD2     "Histidine (HD)"                   91
-  # biotype     215    CE1     "Histidine (HD)"                  447
-  # biotype     216    HE1     "Histidine (HD)"                   91
-  # biotype     217    NE2     "Histidine (HD)"                  452
-  # biotype     218    N       "Histidine (HE)"                  180
-  # biotype     219    CA      "Histidine (HE)"                  166
-  # biotype     220    C       "Histidine (HE)"                  177
-  # biotype     221    HN      "Histidine (HE)"                  183
-  # biotype     222    O       "Histidine (HE)"                  178
-  # biotype     223    HA      "Histidine (HE)"                   85
-  # biotype     224    CB      "Histidine (HE)"                  446
-  # biotype     225    HB      "Histidine (HE)"                   85
-  # biotype     226    CG      "Histidine (HE)"                  448
-  # biotype     227    ND1     "Histidine (HE)"                  452
-  # biotype     228    CD2     "Histidine (HE)"                  449
-  # biotype     229    HD2     "Histidine (HE)"                   91
-  # biotype     230    CE1     "Histidine (HE)"                  447
-  # biotype     231    HE1     "Histidine (HE)"                   91
-  # biotype     232    NE2     "Histidine (HE)"                  444
-  # biotype     233    HE2     "Histidine (HE)"                  445
-  # biotype     234    N       "Aspartic Acid"                   180
-  # biotype     235    CA      "Aspartic Acid"                   166
-  # biotype     236    C       "Aspartic Acid"                   177
-  # biotype     237    HN      "Aspartic Acid"                   183
-  # biotype     238    O       "Aspartic Acid"                   178
-  # biotype     239    HA      "Aspartic Acid"                    85
-  # biotype     240    CB      "Aspartic Acid"                   216
-  # biotype     241    HB      "Aspartic Acid"                    85
-  # biotype     242    CG      "Aspartic Acid"                   213
-  # biotype     243    OD      "Aspartic Acid"                   214
-  # biotype     244    N       "Aspartic Acid (COOH)"             -1
-  # biotype     245    CA      "Aspartic Acid (COOH)"             -1
-  # biotype     246    C       "Aspartic Acid (COOH)"             -1
-  # biotype     247    HN      "Aspartic Acid (COOH)"             -1
-  # biotype     248    O       "Aspartic Acid (COOH)"             -1
-  # biotype     249    HA      "Aspartic Acid (COOH)"             -1
-  # biotype     250    CB      "Aspartic Acid (COOH)"             -1
-  # biotype     251    HB      "Aspartic Acid (COOH)"             -1
-  # biotype     252    CG      "Aspartic Acid (COOH)"             -1
-  # biotype     253    OD1     "Aspartic Acid (COOH)"             -1
-  # biotype     254    OD2     "Aspartic Acid (COOH)"             -1
-  # biotype     255    HD2     "Aspartic Acid (COOH)"             -1
-  # biotype     256    N       "Asparagine"                      180
-  # biotype     257    CA      "Asparagine"                      166
-  # biotype     258    C       "Asparagine"                      177
-  # biotype     259    HN      "Asparagine"                      183
-  # biotype     260    O       "Asparagine"                      178
-  # biotype     261    HA      "Asparagine"                       85
-  # biotype     262    CB      "Asparagine"                       81
-  # biotype     263    HB      "Asparagine"                       85
-  # biotype     264    CG      "Asparagine"                      177
-  # biotype     265    OD1     "Asparagine"                      178
-  # biotype     266    ND2     "Asparagine"                      179
-  # biotype     267    HD2     "Asparagine"                      182
-  # biotype     268    N       "Glutamic Acid"                   180
-  # biotype     269    CA      "Glutamic Acid"                   166
-  # biotype     270    C       "Glutamic Acid"                   177
-  # biotype     271    HN      "Glutamic Acid"                   183
-  # biotype     272    O       "Glutamic Acid"                   178
-  # biotype     273    HA      "Glutamic Acid"                    85
-  # biotype     274    CB      "Glutamic Acid"                    81
-  # biotype     275    HB      "Glutamic Acid"                    85
-  # biotype     276    CG      "Glutamic Acid"                   216
-  # biotype     277    HG      "Glutamic Acid"                    85
-  # biotype     278    CD      "Glutamic Acid"                   213
-  # biotype     279    OE      "Glutamic Acid"                   214
-  # biotype     280    N       "Glutamic Acid (COOH)"             -1
-  # biotype     281    CA      "Glutamic Acid (COOH)"             -1
-  # biotype     282    C       "Glutamic Acid (COOH)"             -1
-  # biotype     283    HN      "Glutamic Acid (COOH)"             -1
-  # biotype     284    O       "Glutamic Acid (COOH)"             -1
-  # biotype     285    HA      "Glutamic Acid (COOH)"             -1
-  # biotype     286    CB      "Glutamic Acid (COOH)"             -1
-  # biotype     287    HB      "Glutamic Acid (COOH)"             -1
-  # biotype     288    CG      "Glutamic Acid (COOH)"             -1
-  # biotype     289    HG      "Glutamic Acid (COOH)"             -1
-  # biotype     290    CD      "Glutamic Acid (COOH)"             -1
-  # biotype     291    OE1     "Glutamic Acid (COOH)"             -1
-  # biotype     292    OE2     "Glutamic Acid (COOH)"             -1
-  # biotype     293    HE2     "Glutamic Acid (COOH)"             -1
-  # biotype     294    N       "Glutamine"                       180
-  # biotype     295    CA      "Glutamine"                       166
-  # biotype     296    C       "Glutamine"                       177
-  # biotype     297    HN      "Glutamine"                       183
-  # biotype     298    O       "Glutamine"                       178
-  # biotype     299    HA      "Glutamine"                        85
-  # biotype     300    CB      "Glutamine"                        81
-  # biotype     301    HB      "Glutamine"                        85
-  # biotype     302    CG      "Glutamine"                        81
-  # biotype     303    HG      "Glutamine"                        85
-  # biotype     304    CD      "Glutamine"                       177
-  # biotype     305    OE1     "Glutamine"                       178
-  # biotype     306    NE2     "Glutamine"                       179
-  # biotype     307    HE2     "Glutamine"                       182
-  # biotype     308    N       "Methionine"                      180
-  # biotype     309    CA      "Methionine"                      166
-  # biotype     310    C       "Methionine"                      177
-  # biotype     311    HN      "Methionine"                      183
-  # biotype     312    O       "Methionine"                      178
-  # biotype     313    HA      "Methionine"                       85
-  # biotype     314    CB      "Methionine"                       81
-  # biotype     315    HB      "Methionine"                       85
-  # biotype     316    CG      "Methionine"                      152
-  # biotype     317    HG      "Methionine"                       85
-  # biotype     318    SD      "Methionine"                      144
-  # biotype     319    CE      "Methionine"                      151
-  # biotype     320    HE      "Methionine"                       85
-  # biotype     321    N       "Lysine"                          180
-  # biotype     322    CA      "Lysine"                          166
-  # biotype     323    C       "Lysine"                          177
-  # biotype     324    HN      "Lysine"                          183
-  # biotype     325    O       "Lysine"                          178
-  # biotype     326    HA      "Lysine"                           85
-  # biotype     327    CB      "Lysine"                           81
-  # biotype     328    HB      "Lysine"                           85
-  # biotype     329    CG      "Lysine"                           81
-  # biotype     330    HG      "Lysine"                           85
-  # biotype     331    CD      "Lysine"                           81
-  # biotype     332    HD      "Lysine"                           85
-  # biotype     333    CE      "Lysine"                          235
-  # biotype     334    HE      "Lysine"                           85
-  # biotype     335    NZ      "Lysine"                          230
-  # biotype     336    HZ      "Lysine"                          233
-  # biotype     337    N       "Lysine (NH2)"                     -1
-  # biotype     338    CA      "Lysine (NH2)"                     -1
-  # biotype     339    C       "Lysine (NH2)"                     -1
-  # biotype     340    HN      "Lysine (NH2)"                     -1
-  # biotype     341    O       "Lysine (NH2)"                     -1
-  # biotype     342    HA      "Lysine (NH2)"                     -1
-  # biotype     343    CB      "Lysine (NH2)"                     -1
-  # biotype     344    HB      "Lysine (NH2)"                     -1
-  # biotype     345    CG      "Lysine (NH2)"                     -1
-  # biotype     346    HG      "Lysine (NH2)"                     -1
-  # biotype     347    CD      "Lysine (NH2)"                     -1
-  # biotype     348    HD      "Lysine (NH2)"                     -1
-  # biotype     349    CE      "Lysine (NH2)"                     -1
-  # biotype     350    HE      "Lysine (NH2)"                     -1
-  # biotype     351    NZ      "Lysine (NH2)"                     -1
-  # biotype     352    HZ      "Lysine (NH2)"                     -1
-  # biotype     353    N       "Arginine"                        180
-  # biotype     354    CA      "Arginine"                        166
-  # biotype     355    C       "Arginine"                        177
-  # biotype     356    HN      "Arginine"                        183
-  # biotype     357    O       "Arginine"                        178
-  # biotype     358    HA      "Arginine"                         85
-  # biotype     359    CB      "Arginine"                         81
-  # biotype     360    HB      "Arginine"                         85
-  # biotype     361    CG      "Arginine"                        251
-  # biotype     362    HG      "Arginine"                         85
-  # biotype     363    CD      "Arginine"                        250
-  # biotype     364    HD      "Arginine"                         85
-  # biotype     365    NE      "Arginine"                        246
-  # biotype     366    HE      "Arginine"                        247
-  # biotype     367    CZ      "Arginine"                        245
-  # biotype     368    NH      "Arginine"                        243
-  # biotype     369    HH      "Arginine"                        244
-  # biotype     370    N       "Ornithine"                       180
-  # biotype     371    CA      "Ornithine"                       166
-  # biotype     372    C       "Ornithine"                       177
-  # biotype     373    HN      "Ornithine"                       183
-  # biotype     374    O       "Ornithine"                       178
-  # biotype     375    HA      "Ornithine"                        85
-  # biotype     376    CB      "Ornithine"                        81
-  # biotype     377    HB      "Ornithine"                        85
-  # biotype     378    CG      "Ornithine"                        81
-  # biotype     379    HG      "Ornithine"                        85
-  # biotype     380    CD      "Ornithine"                       235
-  # biotype     381    HD      "Ornithine"                        85
-  # biotype     382    NE      "Ornithine"                       230
-  # biotype     383    HE      "Ornithine"                       233
-  # biotype     384    N       "MethylAlanine (AIB)"             180
-  # biotype     385    CA      "MethylAlanine (AIB)"             167
-  # biotype     386    C       "MethylAlanine (AIB)"             177
-  # biotype     387    HN      "MethylAlanine (AIB)"             183
-  # biotype     388    O       "MethylAlanine (AIB)"             178
-  # biotype     389    CB      "MethylAlanine (AIB)"              80
-  # biotype     390    HB      "MethylAlanine (AIB)"              85
-  # biotype     391    N       "Pyroglutamic Acid"               180
-  # biotype     392    CA      "Pyroglutamic Acid"               166
-  # biotype     393    C       "Pyroglutamic Acid"               177
-  # biotype     394    HN      "Pyroglutamic Acid"               183
-  # biotype     395    O       "Pyroglutamic Acid"               178
-  # biotype     396    HA      "Pyroglutamic Acid"                85
-  # biotype     397    CB      "Pyroglutamic Acid"                81
-  # biotype     398    HB      "Pyroglutamic Acid"                85
-  # biotype     399    CG      "Pyroglutamic Acid"               216
-  # biotype     400    HG      "Pyroglutamic Acid"                85
-  # biotype     401    CD      "Pyroglutamic Acid"               177
-  # biotype     402    OE      "Pyroglutamic Acid"               178
-  # biotype     403    N       "N-Terminal GLY"                  230
-  # biotype     404    CA      "N-Terminal GLY"                  235
-  # biotype     405    C       "N-Terminal GLY"                  177
-  # biotype     406    HN      "N-Terminal GLY"                  233
-  # biotype     407    O       "N-Terminal GLY"                  178
-  # biotype     408    HA      "N-Terminal GLY"                   85
-  # biotype     409    N       "N-Terminal ALA"                  230
-  # biotype     410    CA      "N-Terminal ALA"                  236
-  # biotype     411    C       "N-Terminal ALA"                  177
-  # biotype     412    HN      "N-Terminal ALA"                  233
-  # biotype     413    O       "N-Terminal ALA"                  178
-  # biotype     414    HA      "N-Terminal ALA"                   85
-  # biotype     415    N       "N-Terminal VAL"                  230
-  # biotype     416    CA      "N-Terminal VAL"                  236
-  # biotype     417    C       "N-Terminal VAL"                  177
-  # biotype     418    HN      "N-Terminal VAL"                  233
-  # biotype     419    O       "N-Terminal VAL"                  178
-  # biotype     420    HA      "N-Terminal VAL"                   85
-  # biotype     421    N       "N-Terminal LEU"                  230
-  # biotype     422    CA      "N-Terminal LEU"                  236
-  # biotype     423    C       "N-Terminal LEU"                  177
-  # biotype     424    HN      "N-Terminal LEU"                  233
-  # biotype     425    O       "N-Terminal LEU"                  178
-  # biotype     426    HA      "N-Terminal LEU"                   85
-  # biotype     427    N       "N-Terminal ILE"                  230
-  # biotype     428    CA      "N-Terminal ILE"                  236
-  # biotype     429    C       "N-Terminal ILE"                  177
-  # biotype     430    HN      "N-Terminal ILE"                  233
-  # biotype     431    O       "N-Terminal ILE"                  178
-  # biotype     432    HA      "N-Terminal ILE"                   85
-  # biotype     433    N       "N-Terminal SER"                  230
-  # biotype     434    CA      "N-Terminal SER"                  236
-  # biotype     435    C       "N-Terminal SER"                  177
-  # biotype     436    HN      "N-Terminal SER"                  233
-  # biotype     437    O       "N-Terminal SER"                  178
-  # biotype     438    HA      "N-Terminal SER"                   85
-  # biotype     439    N       "N-Terminal THR"                  230
-  # biotype     440    CA      "N-Terminal THR"                  236
-  # biotype     441    C       "N-Terminal THR"                  177
-  # biotype     442    HN      "N-Terminal THR"                  233
-  # biotype     443    O       "N-Terminal THR"                  178
-  # biotype     444    HA      "N-Terminal THR"                   85
-  # biotype     445    N       "N-Terminal CYS (SH)"             230
-  # biotype     446    CA      "N-Terminal CYS (SH)"             236
-  # biotype     447    C       "N-Terminal CYS (SH)"             177
-  # biotype     448    HN      "N-Terminal CYS (SH)"             233
-  # biotype     449    O       "N-Terminal CYS (SH)"             178
-  # biotype     450    HA      "N-Terminal CYS (SH)"              85
-  # biotype     451    N       "N-Terminal CYX (SS)"             230
-  # biotype     452    CA      "N-Terminal CYX (SS)"             236
-  # biotype     453    C       "N-Terminal CYX (SS)"             177
-  # biotype     454    HN      "N-Terminal CYX (SS)"             233
-  # biotype     455    O       "N-Terminal CYX (SS)"             178
-  # biotype     456    HA      "N-Terminal CYX (SS)"              85
-  # biotype     457    N       "N-Terminal CYD (S-)"              -1
-  # biotype     458    CA      "N-Terminal CYD (S-)"              -1
-  # biotype     459    C       "N-Terminal CYD (S-)"              -1
-  # biotype     460    HN      "N-Terminal CYD (S-)"              -1
-  # biotype     461    O       "N-Terminal CYD (S-)"              -1
-  # biotype     462    HA      "N-Terminal CYD (S-)"              -1
-  # biotype     463    N       "N-Terminal PRO"                  252
-  # biotype     464    CA      "N-Terminal PRO"                  238
-  # biotype     465    C       "N-Terminal PRO"                  177
-  # biotype     466    HN      "N-Terminal PRO"                  253
-  # biotype     467    O       "N-Terminal PRO"                  178
-  # biotype     468    HA      "N-Terminal PRO"                   85
-  # biotype     469    CD      "N-Terminal PRO"                  239
-  # biotype     470    HD      "N-Terminal PRO"                   85
-  # biotype     471    N       "N-Terminal PHE"                  230
-  # biotype     472    CA      "N-Terminal PHE"                  236
-  # biotype     473    C       "N-Terminal PHE"                  177
-  # biotype     474    HN      "N-Terminal PHE"                  233
-  # biotype     475    O       "N-Terminal PHE"                  178
-  # biotype     476    HA      "N-Terminal PHE"                   85
-  # biotype     477    N       "N-Terminal TYR"                  230
-  # biotype     478    CA      "N-Terminal TYR"                  236
-  # biotype     479    C       "N-Terminal TYR"                  177
-  # biotype     480    HN      "N-Terminal TYR"                  233
-  # biotype     481    O       "N-Terminal TYR"                  178
-  # biotype     482    HA      "N-Terminal TYR"                   85
-  # biotype     483    N       "N-Terminal TYD (O-)"              -1
-  # biotype     484    CA      "N-Terminal TYD (O-)"              -1
-  # biotype     485    C       "N-Terminal TYD (O-)"              -1
-  # biotype     486    HN      "N-Terminal TYD (O-)"              -1
-  # biotype     487    O       "N-Terminal TYD (O-)"              -1
-  # biotype     488    HA      "N-Terminal TYD (O-)"              -1
-  # biotype     489    N       "N-Terminal TRP"                  230
-  # biotype     490    CA      "N-Terminal TRP"                  236
-  # biotype     491    C       "N-Terminal TRP"                  177
-  # biotype     492    HN      "N-Terminal TRP"                  233
-  # biotype     493    O       "N-Terminal TRP"                  178
-  # biotype     494    HA      "N-Terminal TRP"                   85
-  # biotype     495    N       "N-Terminal HIS (+)"              230
-  # biotype     496    CA      "N-Terminal HIS (+)"              236
-  # biotype     497    C       "N-Terminal HIS (+)"              177
-  # biotype     498    HN      "N-Terminal HIS (+)"              233
-  # biotype     499    O       "N-Terminal HIS (+)"              178
-  # biotype     500    HA      "N-Terminal HIS (+)"               85
-  # biotype     501    N       "N-Terminal HIS (HD)"             230
-  # biotype     502    CA      "N-Terminal HIS (HD)"             236
-  # biotype     503    C       "N-Terminal HIS (HD)"             177
-  # biotype     504    HN      "N-Terminal HIS (HD)"             233
-  # biotype     505    O       "N-Terminal HIS (HD)"             178
-  # biotype     506    HA      "N-Terminal HIS (HD)"              85
-  # biotype     507    N       "N-Terminal HIS (HE)"             230
-  # biotype     508    CA      "N-Terminal HIS (HE)"             236
-  # biotype     509    C       "N-Terminal HIS (HE)"             177
-  # biotype     510    HN      "N-Terminal HIS (HE)"             233
-  # biotype     511    O       "N-Terminal HIS (HE)"             178
-  # biotype     512    HA      "N-Terminal HIS (HE)"              85
-  # biotype     513    N       "N-Terminal ASP"                  230
-  # biotype     514    CA      "N-Terminal ASP"                  236
-  # biotype     515    C       "N-Terminal ASP"                  177
-  # biotype     516    HN      "N-Terminal ASP"                  233
-  # biotype     517    O       "N-Terminal ASP"                  178
-  # biotype     518    HA      "N-Terminal ASP"                   85
-  # biotype     519    N       "N-Terminal ASH (COOH)"            -1
-  # biotype     520    CA      "N-Terminal ASH (COOH)"            -1
-  # biotype     521    C       "N-Terminal ASH (COOH)"            -1
-  # biotype     522    HN      "N-Terminal ASH (COOH)"            -1
-  # biotype     523    O       "N-Terminal ASH (COOH)"            -1
-  # biotype     524    HA      "N-Terminal ASH (COOH)"            -1
-  # biotype     525    N       "N-Terminal ASN"                  230
-  # biotype     526    CA      "N-Terminal ASN"                  236
-  # biotype     527    C       "N-Terminal ASN"                  177
-  # biotype     528    HN      "N-Terminal ASN"                  233
-  # biotype     529    O       "N-Terminal ASN"                  178
-  # biotype     530    HA      "N-Terminal ASN"                   85
-  # biotype     531    N       "N-Terminal GLU"                  230
-  # biotype     532    CA      "N-Terminal GLU"                  236
-  # biotype     533    C       "N-Terminal GLU"                  177
-  # biotype     534    HN      "N-Terminal GLU"                  233
-  # biotype     535    O       "N-Terminal GLU"                  178
-  # biotype     536    HA      "N-Terminal GLU"                   85
-  # biotype     537    N       "N-Terminal GLH (COOH)"            -1
-  # biotype     538    CA      "N-Terminal GLH (COOH)"            -1
-  # biotype     539    C       "N-Terminal GLH (COOH)"            -1
-  # biotype     540    HN      "N-Terminal GLH (COOH)"            -1
-  # biotype     541    O       "N-Terminal GLH (COOH)"            -1
-  # biotype     542    HA      "N-Terminal GLH (COOH)"            -1
-  # biotype     543    N       "N-Terminal GLN"                  230
-  # biotype     544    CA      "N-Terminal GLN"                  236
-  # biotype     545    C       "N-Terminal GLN"                  177
-  # biotype     546    HN      "N-Terminal GLN"                  233
-  # biotype     547    O       "N-Terminal GLN"                  178
-  # biotype     548    HA      "N-Terminal GLN"                   85
-  # biotype     549    N       "N-Terminal MET"                  230
-  # biotype     550    CA      "N-Terminal MET"                  236
-  # biotype     551    C       "N-Terminal MET"                  177
-  # biotype     552    HN      "N-Terminal MET"                  233
-  # biotype     553    O       "N-Terminal MET"                  178
-  # biotype     554    HA      "N-Terminal MET"                   85
-  # biotype     555    N       "N-Terminal LYS"                  230
-  # biotype     556    CA      "N-Terminal LYS"                  236
-  # biotype     557    C       "N-Terminal LYS"                  177
-  # biotype     558    HN      "N-Terminal LYS"                  233
-  # biotype     559    O       "N-Terminal LYS"                  178
-  # biotype     560    HA      "N-Terminal LYS"                   85
-  # biotype     561    N       "N-Terminal LYD (NH2)"             -1
-  # biotype     562    CA      "N-Terminal LYD (NH2)"             -1
-  # biotype     563    C       "N-Terminal LYD (NH2)"             -1
-  # biotype     564    HN      "N-Terminal LYD (NH2)"             -1
-  # biotype     565    O       "N-Terminal LYD (NH2)"             -1
-  # biotype     566    HA      "N-Terminal LYD (NH2)"             -1
-  # biotype     567    N       "N-Terminal ARG"                  230
-  # biotype     568    CA      "N-Terminal ARG"                  236
-  # biotype     569    C       "N-Terminal ARG"                  177
-  # biotype     570    HN      "N-Terminal ARG"                  233
-  # biotype     571    O       "N-Terminal ARG"                  178
-  # biotype     572    HA      "N-Terminal ARG"                   85
-  # biotype     573    N       "N-Terminal ORN"                  230
-  # biotype     574    CA      "N-Terminal ORN"                  236
-  # biotype     575    C       "N-Terminal ORN"                  177
-  # biotype     576    HN      "N-Terminal ORN"                  233
-  # biotype     577    O       "N-Terminal ORN"                  178
-  # biotype     578    HA      "N-Terminal ORN"                   85
-  # biotype     579    N       "N-Terminal AIB"                  230
-  # biotype     580    CA      "N-Terminal AIB"                  237
-  # biotype     581    C       "N-Terminal AIB"                  177
-  # biotype     582    HN      "N-Terminal AIB"                  233
-  # biotype     583    O       "N-Terminal AIB"                  178
-  # biotype     584    N       "C-Terminal GLY"                  180
-  # biotype     585    CA      "C-Terminal GLY"                  226
-  # biotype     586    C       "C-Terminal GLY"                  213
-  # biotype     587    HN      "C-Terminal GLY"                  183
-  # biotype     588    OXT     "C-Terminal GLY"                  214
-  # biotype     589    HA      "C-Terminal GLY"                   85
-  # biotype     590    N       "C-Terminal ALA"                  180
-  # biotype     591    CA      "C-Terminal ALA"                  225
-  # biotype     592    C       "C-Terminal ALA"                  213
-  # biotype     593    HN      "C-Terminal ALA"                  183
-  # biotype     594    OXT     "C-Terminal ALA"                  214
-  # biotype     595    HA      "C-Terminal ALA"                   85
-  # biotype     596    N       "C-Terminal VAL"                  180
-  # biotype     597    CA      "C-Terminal VAL"                  225
-  # biotype     598    C       "C-Terminal VAL"                  213
-  # biotype     599    HN      "C-Terminal VAL"                  183
-  # biotype     600    OXT     "C-Terminal VAL"                  214
-  # biotype     601    HA      "C-Terminal VAL"                   85
-  # biotype     602    N       "C-Terminal LEU"                  180
-  # biotype     603    CA      "C-Terminal LEU"                  225
-  # biotype     604    C       "C-Terminal LEU"                  213
-  # biotype     605    HN      "C-Terminal LEU"                  183
-  # biotype     606    OXT     "C-Terminal LEU"                  214
-  # biotype     607    HA      "C-Terminal LEU"                   85
-  # biotype     608    N       "C-Terminal ILE"                  180
-  # biotype     609    CA      "C-Terminal ILE"                  225
-  # biotype     610    C       "C-Terminal ILE"                  213
-  # biotype     611    HN      "C-Terminal ILE"                  183
-  # biotype     612    OXT     "C-Terminal ILE"                  214
-  # biotype     613    HA      "C-Terminal ILE"                   85
-  # biotype     614    N       "C-Terminal SER"                  180
-  # biotype     615    CA      "C-Terminal SER"                  225
-  # biotype     616    C       "C-Terminal SER"                  213
-  # biotype     617    HN      "C-Terminal SER"                  183
-  # biotype     618    OXT     "C-Terminal SER"                  214
-  # biotype     619    HA      "C-Terminal SER"                   85
-  # biotype     620    N       "C-Terminal THR"                  180
-  # biotype     621    CA      "C-Terminal THR"                  225
-  # biotype     622    C       "C-Terminal THR"                  213
-  # biotype     623    HN      "C-Terminal THR"                  183
-  # biotype     624    OXT     "C-Terminal THR"                  214
-  # biotype     625    HA      "C-Terminal THR"                   85
-  # biotype     626    N       "C-Terminal CYS (SH)"             180
-  # biotype     627    CA      "C-Terminal CYS (SH)"             225
-  # biotype     628    C       "C-Terminal CYS (SH)"             213
-  # biotype     629    HN      "C-Terminal CYS (SH)"             183
-  # biotype     630    OXT     "C-Terminal CYS (SH)"             214
-  # biotype     631    HA      "C-Terminal CYS (SH)"              85
-  # biotype     632    N       "C-Terminal CYX (SS)"             180
-  # biotype     633    CA      "C-Terminal CYX (SS)"             225
-  # biotype     634    C       "C-Terminal CYX (SS)"             213
-  # biotype     635    HN      "C-Terminal CYX (SS)"             183
-  # biotype     636    OXT     "C-Terminal CYX (SS)"             214
-  # biotype     637    HA      "C-Terminal CYX (SS)"              85
-  # biotype     638    N       "C-Terminal CYD (S-)"              -1
-  # biotype     639    CA      "C-Terminal CYD (S-)"              -1
-  # biotype     640    C       "C-Terminal CYD (S-)"              -1
-  # biotype     641    HN      "C-Terminal CYD (S-)"              -1
-  # biotype     642    OXT     "C-Terminal CYD (S-)"              -1
-  # biotype     643    HA      "C-Terminal CYD (S-)"              -1
-  # biotype     644    N       "C-Terminal PRO"                  181
-  # biotype     645    CA      "C-Terminal PRO"                  228
-  # biotype     646    C       "C-Terminal PRO"                  213
-  # biotype     647    OXT     "C-Terminal PRO"                  214
-  # biotype     648    HA      "C-Terminal PRO"                   85
-  # biotype     649    N       "C-Terminal PHE"                  180
-  # biotype     650    CA      "C-Terminal PHE"                  225
-  # biotype     651    C       "C-Terminal PHE"                  213
-  # biotype     652    HN      "C-Terminal PHE"                  183
-  # biotype     653    OXT     "C-Terminal PHE"                  214
-  # biotype     654    HA      "C-Terminal PHE"                   85
-  # biotype     655    N       "C-Terminal TYR"                  180
-  # biotype     656    CA      "C-Terminal TYR"                  225
-  # biotype     657    C       "C-Terminal TYR"                  213
-  # biotype     658    HN      "C-Terminal TYR"                  183
-  # biotype     659    OXT     "C-Terminal TYR"                  214
-  # biotype     660    HA      "C-Terminal TYR"                   85
-  # biotype     661    N       "C-Terminal TYD (O-)"              -1
-  # biotype     662    CA      "C-Terminal TYD (O-)"              -1
-  # biotype     663    C       "C-Terminal TYD (O-)"              -1
-  # biotype     664    HN      "C-Terminal TYD (O-)"              -1
-  # biotype     665    OXT     "C-Terminal TYD (O-)"              -1
-  # biotype     666    HA      "C-Terminal TYD (O-)"              -1
-  # biotype     667    N       "C-Terminal TRP"                  180
-  # biotype     668    CA      "C-Terminal TRP"                  225
-  # biotype     669    C       "C-Terminal TRP"                  213
-  # biotype     670    HN      "C-Terminal TRP"                  183
-  # biotype     671    OXT     "C-Terminal TRP"                  214
-  # biotype     672    HA      "C-Terminal TRP"                   85
-  # biotype     673    N       "C-Terminal HIS (+)"              180
-  # biotype     674    CA      "C-Terminal HIS (+)"              225
-  # biotype     675    C       "C-Terminal HIS (+)"              213
-  # biotype     676    HN      "C-Terminal HIS (+)"              183
-  # biotype     677    OXT     "C-Terminal HIS (+)"              214
-  # biotype     678    HA      "C-Terminal HIS (+)"               85
-  # biotype     679    N       "C-Terminal HIS (HD)"             180
-  # biotype     680    CA      "C-Terminal HIS (HD)"             225
-  # biotype     681    C       "C-Terminal HIS (HD)"             213
-  # biotype     682    HN      "C-Terminal HIS (HD)"             183
-  # biotype     683    OXT     "C-Terminal HIS (HD)"             214
-  # biotype     684    HA      "C-Terminal HIS (HD)"              85
-  # biotype     685    N       "C-Terminal HIS (HE)"             180
-  # biotype     686    CA      "C-Terminal HIS (HE)"             225
-  # biotype     687    C       "C-Terminal HIS (HE)"             213
-  # biotype     688    HN      "C-Terminal HIS (HE)"             183
-  # biotype     689    OXT     "C-Terminal HIS (HE)"             214
-  # biotype     690    HA      "C-Terminal HIS (HE)"              85
-  # biotype     691    N       "C-Terminal ASP"                  180
-  # biotype     692    CA      "C-Terminal ASP"                  225
-  # biotype     693    C       "C-Terminal ASP"                  213
-  # biotype     694    HN      "C-Terminal ASP"                  183
-  # biotype     695    OXT     "C-Terminal ASP"                  214
-  # biotype     696    HA      "C-Terminal ASP"                   85
-  # biotype     697    N       "C-Terminal ASH (COOH)"            -1
-  # biotype     698    CA      "C-Terminal ASH (COOH)"            -1
-  # biotype     699    C       "C-Terminal ASH (COOH)"            -1
-  # biotype     700    HN      "C-Terminal ASH (COOH)"            -1
-  # biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
-  # biotype     702    HA      "C-Terminal ASH (COOH)"            -1
-  # biotype     703    N       "C-Terminal ASN"                  180
-  # biotype     704    CA      "C-Terminal ASN"                  225
-  # biotype     705    C       "C-Terminal ASN"                  213
-  # biotype     706    HN      "C-Terminal ASN"                  183
-  # biotype     707    OXT     "C-Terminal ASN"                  214
-  # biotype     708    HA      "C-Terminal ASN"                   85
-  # biotype     709    N       "C-Terminal GLU"                  180
-  # biotype     710    CA      "C-Terminal GLU"                  225
-  # biotype     711    C       "C-Terminal GLU"                  213
-  # biotype     712    HN      "C-Terminal GLU"                  183
-  # biotype     713    OXT     "C-Terminal GLU"                  214
-  # biotype     714    HA      "C-Terminal GLU"                   85
-  # biotype     715    N       "C-Terminal GLH (COOH)"            -1
-  # biotype     716    CA      "C-Terminal GLH (COOH)"            -1
-  # biotype     717    C       "C-Terminal GLH (COOH)"            -1
-  # biotype     718    HN      "C-Terminal GLH (COOH)"            -1
-  # biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
-  # biotype     720    HA      "C-Terminal GLH (COOH)"            -1
-  # biotype     721    N       "C-Terminal GLN"                  180
-  # biotype     722    CA      "C-Terminal GLN"                  225
-  # biotype     723    C       "C-Terminal GLN"                  213
-  # biotype     724    HN      "C-Terminal GLN"                  183
-  # biotype     725    OXT     "C-Terminal GLN"                  214
-  # biotype     726    HA      "C-Terminal GLN"                   85
-  # biotype     727    N       "C-Terminal MET"                  180
-  # biotype     728    CA      "C-Terminal MET"                  225
-  # biotype     729    C       "C-Terminal MET"                  213
-  # biotype     730    HN      "C-Terminal MET"                  183
-  # biotype     731    OXT     "C-Terminal MET"                  214
-  # biotype     732    HA      "C-Terminal MET"                   85
-  # biotype     733    N       "C-Terminal LYS"                  180
-  # biotype     734    CA      "C-Terminal LYS"                  225
-  # biotype     735    C       "C-Terminal LYS"                  213
-  # biotype     736    HN      "C-Terminal LYS"                  183
-  # biotype     737    OXT     "C-Terminal LYS"                  214
-  # biotype     738    HA      "C-Terminal LYS"                   85
-  # biotype     739    N       "C-Terminal LYD (NH2)"             -1
-  # biotype     740    CA      "C-Terminal LYD (NH2)"             -1
-  # biotype     741    C       "C-Terminal LYD (NH2)"             -1
-  # biotype     742    HN      "C-Terminal LYD (NH2)"             -1
-  # biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
-  # biotype     744    HA      "C-Terminal LYD (NH2)"             -1
-  # biotype     745    N       "C-Terminal ARG"                  180
-  # biotype     746    CA      "C-Terminal ARG"                  225
-  # biotype     747    C       "C-Terminal ARG"                  213
-  # biotype     748    HN      "C-Terminal ARG"                  183
-  # biotype     749    OXT     "C-Terminal ARG"                  214
-  # biotype     750    HA      "C-Terminal ARG"                   85
-  # biotype     751    N       "C-Terminal ORN"                  180
-  # biotype     752    CA      "C-Terminal ORN"                  225
-  # biotype     753    C       "C-Terminal ORN"                  213
-  # biotype     754    HN      "C-Terminal ORN"                  183
-  # biotype     755    OXT     "C-Terminal ORN"                  214
-  # biotype     756    HA      "C-Terminal ORN"                   85
-  # biotype     757    N       "C-Terminal AIB"                  180
-  # biotype     758    CA      "C-Terminal AIB"                  227
-  # biotype     759    C       "C-Terminal AIB"                  213
-  # biotype     760    HN      "C-Terminal AIB"                  183
-  # biotype     761    OXT     "C-Terminal AIB"                  214
-  # biotype     762    N       "Deprotonated N-Terminus"          -1
-  # biotype     763    H       "Deprotonated N-Terminus"          -1
-  # biotype     764    C       "Formyl N-Terminus"               177
-  # biotype     765    H       "Formyl N-Terminus"               221
-  # biotype     766    O       "Formyl N-Terminus"               178
-  # biotype     767    CH3     "Acetyl N-Terminus"                80
-  # biotype     768    H       "Acetyl N-Terminus"                85
-  # biotype     769    C       "Acetyl N-Terminus"               177
-  # biotype     770    O       "Acetyl N-Terminus"               178
-  # biotype     771    C       "Protonated C-Terminus"            -1
-  # biotype     772    O       "Protonated C-Terminus"            -1
-  # biotype     773    OH      "Protonated C-Terminus"            -1
-  # biotype     774    HO      "Protonated C-Terminus"            -1
-  # biotype     775    N       "Amide C-Terminus"                179
-  # biotype     776    HN      "Amide C-Terminus"                182
-  # biotype     777    N       "N-MeAmide C-Terminus"            180
-  # biotype     778    HN      "N-MeAmide C-Terminus"            183
-  # biotype     779    CH3     "N-MeAmide C-Terminus"            184
-  # biotype     780    H       "N-MeAmide C-Terminus"             85
-  # biotype    2001    O       "Water"                            63
-  # biotype    2002    H       "Water"                            64
-  # biotype    2003    NA      "Sodium Ion"                       -1
-  # biotype    2004    K       "Potassium Ion"                    -1
-  # biotype    2005    MG      "Magnesium Ion"                    -1
-  # biotype    2006    CA      "Calcium Ion"                      -1
-  # biotype    2007    CL      "Chloride Ion"                     -1
-  # ----------   (end of comment)   ----------
-
-
-
-
-  # LAMMPS supports many different kinds of bonded and non-bonded
-  # interactions which can be selected at run time.  Eventually
-  # we must inform LAMMPS which of them we will need.  We specify
-  # this in the "In Init" section: 
-
-  write_once("In Init") {
-    units real
-    atom_style full
-    bond_style harmonic
-    angle_style harmonic
-    dihedral_style opls
-    improper_style harmonic
-    pair_style lj/cut/coul/long 10.0 10.0
-    pair_modify mix geometric
-    special_bonds lj/coul 0.0 0.0 0.5
-    kspace_style pppm 0.0001
-  } #end of init parameters
-
-  # Note: We use "hybrid" styles in case the user later wishes to
-  #       combine the molecules built using this force-field with other
-  #       molecules that use other styles.  (This is not necessarily
-  #       a good idea, but LAMMPS and moltemplate both allow it.)
-  #       For more information:
-  #       http://lammps.sandia.gov/doc/pair_hybrid.html
-  #       http://lammps.sandia.gov/doc/bond_hybrid.html
-  #       http://lammps.sandia.gov/doc/angle_hybrid.html
-  #       http://lammps.sandia.gov/doc/dihedral_hybrid.html
-  #       http://lammps.sandia.gov/doc/improper_hybrid.html
-
-
-}  # OPLSAA
-
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt
deleted file mode 100644
index 5874b5926b..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt
+++ /dev/null
@@ -1,7 +0,0 @@
-
-OPLSAA force-field conversion tools provided by 
-Jason Lambert and Andrew Jewett.
-
-LOPLSAA force-field conversion provided by Sebastian Echeverri.
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt
deleted file mode 100644
index 2412c4aa7d..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-The "oplsaa.lt" file contains force field parameters which we found in the
-"oplsaa.prm" file which is distributed with TINKER.
-Jay Ponder, (the author of TINKER) preferred that we do not distribute
-that file with moltemplate.  However you can download that file here:
-
-https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-
-This directory does contain other files ("loplsaa.prm") containing additional
-force field parameters that modify the original OPLSAA force field.
-
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm
deleted file mode 100644
index bf89d9a341..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm
+++ /dev/null
@@ -1,153 +0,0 @@
-  ############################################################################
-  ## Extra OPLSAA parameters and atom types for long hydrocarbon chains     ##
-  ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459
-  ##          Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ##
-  ## CREDIT: Sebastian Echeverri (file format conversion)                   ##
-  ############################################################################
-  ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt"      ##
-  ############################################################################
-
-atom         80L  13L   CT    "Alkane CH3- (LOPLS CT_CH3)"    6   12.011   4
-atom         81L  13L   CT    "Alkane -CH2- (LOPLS CT_CH2)"   6   12.011   4
-atom         81LL 13LL  CT    "Alkane -CH2- (LOPLS ALT)"      6    12.011  4
-atom         85LCH3 46  HC    "Alkane H-C CH3 (LOPLS HC_CH3)" 1    1.008   1
-atom         85LCH2 46  HC    "Alkane H-C CH2 (LOPLS HC_CH2)" 1    1.008   1
-atom         87L  47L   CM    "Alkene RH-C= (LOPLS CM_CH)"    6   12.011   3
-atom         89L  46    HC    "Alkene H-C= (LOPLS HC_CH)"     1    1.008   1
-atom         86L  47L   CM    "Alkene R2-C= (LOPLS)"          6    12.011  3
-atom         88L  47L   CM    "Alkene H2-C= (LOPLS)"          6    12.011  3
-atom         96L   5L   OH    "Alcohol -OH (LOPLS)"           8    15.999  2
-atom         97L   7L   HO    "Alcohol -OH (LOPLS)"           1     1.008  1
-atom        111L   5L   OH    "Diol -OH (LOPLS)"              8    15.999  2
-atom        112L   7L   HO    "Diol -OH (LOPLS)"              1     1.008  1
-atom        113L   5L   OH    "Triol -OH (LOPLS)"             8    15.999  2
-atom        114L   7L   HO    "Triol -OH (LOPLS)"             1     1.008  1
-atom        118L  46L   HC    "Diol & Triol H-COH (LOPLS)"    1     1.008  1
-atom        169L  47L   CM    "Chloroalkene Cl-CH= (LOPLS)"   6    12.011  3
-atom        266L  47L   CM    "Uracil & Thymine C5 (LOPLS)"   6    12.011  3
-atom        267L  47L   CM    "Uracil & Thymine C6 (LOPLS)"   6    12.011  3
-atom        280L  47L   CM    "Cytosine C5 (LOPLS)"           6    12.011  3
-atom        281L  47L   CM    "Cytosine C6 (LOPLS)"           6    12.011  3
-atom        324L  47L   CM    "CytosineH+ C5 (LOPLS)"         6    12.011  3
-atom        325L  47L   CM    "CytosineH+ C6 (LOPLS)"         6    12.011  3
-atom        340L  47L   CM    "Trifluorothymine CF3- (LOPLS)" 6    12.011  4
-atom        342L  47L   CM    "Chloroalkene Cl2-C= (LOPLS)"   6    12.011  3
-atom        406L   3L   C_2   "Ester -COOR (LOPLS)"                  6    12.011  3
-atom        407L   4L   O_2   "Ester C=O (LOPLS)"                    8    15.999  1
-atom        408L  20L   OS    "Ester CO-O-R (LOPLS)"                 8    15.999  2
-atom        458L  47L   CM    "Vinyl Ether =CH-OR (LOPLS)"    6    12.011  3
-atom        459L  47L   CM    "Vinyl Ether =CR-OR (LOPLS)"    6    12.011  3
-atom        649L  47L   CM    "Cl..CH3..Cl- Sn2 TS (LOPLS)"   6    12.011  5
-atom        718L  46L   HC    "Propylene Carbonate CH2 (LOPLS)"      1     1.008  1
-atom        718LL 46L   HC    "Propylene Carbonate CH2 (LOPLS ALT)"  1     1.008  1
-atom        900L  47L   CM    "Allene/Ketene H2C=C=X (LOPLS)" 6    12.011  3
-atom        901L  47L   CM    "Allene/Ketene HRC=C=X (LOPLS)" 6    12.011  3
-atom        902L  47L   CM    "Allene/Ketene R2C=C=X (LOPLS)" 6    12.011  3
-
-######################
-
-vdw          80L              3.5000     0.0660
-vdw          81L              3.5000     0.0660
-vdw          81LL             0.3500     0.0660
-vdw          85LCH3           2.5000     0.0300
-vdw          85LCH2           2.5000     0.026290630975
-vdw          87L              3.5500     0.0760
-vdw          89L              2.4200     0.0300
-vdw          86L              3.5500     0.0760
-vdw          88L              3.5500     0.0760
-vdw          96L              0.3120     0.1700
-vdw          97L              0.0000     0.0000   
-vdw         111L              0.3070     0.1700
-vdw         112L              0.0000     0.0000   
-vdw         113L              0.3070     0.1700
-vdw         114L              0.0000     0.0000   
-vdw         118L              0.2500     0.0300
-vdw         169L              3.5500     0.0760
-vdw         266L              3.5000     0.0800
-vdw         267L              3.5000     0.0800
-vdw         280L              3.5000     0.0800
-vdw         281L              3.5000     0.0800
-vdw         324L              3.5000     0.0800
-vdw         325L              3.5000     0.0800
-vdw         340L              3.5000     0.0800
-vdw         342L              3.5500     0.0760
-vdw         406L              0.31875    0.1050
-vdw         407L              0.3108     0.1680
-vdw         408L              0.2550     0.1700
-vdw         458L              3.5500     0.0760
-vdw         459L              3.5500     0.0760
-vdw         649L              3.5500     0.0760
-vdw         718L              0.2420     0.1500
-vdw         718LL             0.2420     0.1500
-vdw         900L              3.3000     0.0860
-vdw         901L              3.3000     0.0860
-vdw         902L              3.3000     0.0860
-
-######################
-
-
-# New torsion angle parameters
-# Taken from table 2 of
-# Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459
-torsion      13L  13L  13L  13L  0.6446926386 0 1  -0.2143420172 180 2  0.1782194073 0 3  0 180 4  # offset V0=-0.0731209369
-torsion       0   47L  47L   0   0.0          0 1  12.2502629063 180 2  0.0          0 3  0 180 4  # offset V0=0.0
-torsion      47L  47L  13L  13L -0.8050121893 0 1   0.3218905354 180 2 -0.1032768881 0 3  0 180 4  # offset V0=-0.3574832696 
-torsion      13L  13L  13L  47L  0.4821902486 0 1   0.1343683078 180 2  0.1777461759 0 3  0 180 4  # offset V0=0.4405726577  
-
-######################
-torsion      46L  13LL 5L   7L    0.00962596   0 1  -0.0145554    180 2  0.381091     0 3  0 180 4  # offset V0=0.00133126
-torsion      46L  13LL 13LL 5L    0.0143774    0 1   0.033021     180 2  0.26687      0 3  0 180 4  # offset V0=-0.0291993
-torsion      13LL 13LL 5L   7L   -0.675785     0 1  -0.0160421    180 2  0.373199     0 3  0 180 4  # offset V0=-0.0225884
-torsion      13LL 13LL 13LL 5L    1.31261      0 1  -0.266307     180 2  0.637867     0 3  0 180 4  # offset V0=0.00224187
-torsion      5L   13LL 13LL 5L    2.69106      0 1  -0.849706     180 2  0.725731     0 3  0 180 4  # offset V0=-0.3326
-torsion      13LL 3L   20L  13LL  3.11923      0 1   5.73771      180 2  0.0          0 3  0 180 4  # offset V0=0.493475
-torsion      13LL 20L  3L   4L    0.0          0 1   5.73772      180 2  0.0          0 3  0 180 4  # offset V0=-0.28142
-torsion      46L  13LL 3L   20L  -0.00742471   0 1   0.00217734   180 2  0.111803     0 3  0 180 4  # offset V0=-0.012512
-torsion      3L   20L  13LL 13LL -1.7354       0 1  -1.24844      180 2  0.623897     0 3  0 180 4  # offset V0=0.11706
-torsion      46L  13LL 13LL 20L   0.0113337    0 1   0.0236209    180 2  0.429747     0 3  0 180 4  # offset V0=-0.0255306
-torsion      13LL 13LL 3L   20L   0.884988     0 1  -0.626905     180 2 -0.493344     0 3  0 180 4  # offset V0=-0.0195172
-torsion      13LL 13LL 3L   4L   -0.276019     0 1   1.23685      180 2 -0.670745     0 3  0 180 4  # offset V0=-0.0322467
-torsion      3L   13LL 13LL 46L  -0.0021152    0 1   0.0173542    180 2 -0.295208     0 3  0 180 4  # offset V0=-0.0433963
-torsion      3L   13LL 13LL 13LL -2.30738      0 1  -0.627326     180 2  0.621951     0 3  0 180 4  # offset V0=0.0323566
-torsion      13LL 13LL 13LL 20L   2.25871      0 1  -1.02408      180 2  1.0071       0 3  0 180 4  # offset V0=0.0297084
-torsion      20L  13LL 13LL 20L   4.66787      0 1  -2.62698      180 2  1.3248       0 3  0 180 4  # offset V0=-1.48385
-torsion      5L   13LL 13LL 20L   5.03208      0 1  -2.37742      180 2  1.23809      0 3  0 180 4  # offset V0=0.223141
-######################
-
-charge       80L     -0.222  #"Alkane CH3- (LOPLS)"    "CT_CH3"  3.50 0.0660
-charge       81L     -0.148  #"Alkane -CH2- (LOPLS)"   "CT_CH2"  3.50 0.0660
-charge       81LL             0.19
-charge       85LCH3   0.074  #"Alkane H-C CH3 (LOPLS)" "HC_CH3"  2.50 0.0300
-charge       85LCH2   0.074  #"Alkane H-C CH2 (LOPLS)" "HC_CH2"  2.50 0.0263
-charge       87L     -0.160  #"Alkene RH-C= (LOPLS)"   "CM_CH"   3.55 0.0760
-charge       89L      0.160  #"Alkene H-C= (LOPLS)"    "HC_CH"   2.42 0.0300
-charge       86L              0.0000
-charge       88L             -0.2300
-charge       96L              -0.683
-charge       97L              0.418
-charge      111L              -0.7
-charge      112L              0.435
-charge      113L              -0.73
-charge      114L              0.465
-charge      118L              0.06
-charge      169L              0.0050
-charge      266L             -0.0700
-charge      267L              0.0800
-charge      280L             -0.0600
-charge      281L              0.1000
-charge      324L             -0.0600
-charge      325L              0.1000
-charge      340L              0.1800
-charge      342L              0.1200
-charge      406L              0.75
-charge      407L              -0.55
-charge      408L              -0.45
-charge      458L             -0.0300
-charge      459L              0.0850
-charge      649L             -0.3440
-charge      718L              0.06
-charge      718LL             0.03
-charge      900L             -0.2500
-charge      901L             -0.1000
-charge      902L              0.0500
-
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk.lt b/tools/moltemplate/moltemplate/force_fields/sdk.lt
deleted file mode 100644
index 8207614282..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk.lt
+++ /dev/null
@@ -1,435 +0,0 @@
-# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29
-#
-# cd sdk/
-# emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units
-# mv -f sdk.lt ../
-#
-# This file contains force field parameters for lipids and cholesterol from:
-# Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010
-# MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015
-# For details see the "README.txt" file (located in "force_fields/sdk/")
-#
-# Adapted from EMC by Pieter J. in 't Veld
-# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014
-# "emcprm2lt.py" was written by David Stelter.
-
-
-SDK {
-
-  write_once("Data Masses") {
-    @atom:CM 42.080400 # CM
-    @atom:CMD2 26.037800 # CMD2
-    @atom:CT 43.088300 # CT
-    @atom:CT2 29.061500 # CT2
-    @atom:EST1 58.036600 # EST1
-    @atom:EST2 58.036600 # EST2
-    @atom:GL 41.072500 # GL
-    @atom:NC 87.164400 # NC
-    @atom:NH 44.076100 # NH
-    @atom:PH 94.971600 # PH
-    @atom:PHE 94.971600 # PHE
-    @atom:W 54.045600 # W
-    @atom:C2T 43.090000 # C2T
-    @atom:CM2 28.050000 # CM2
-    @atom:CM2R 28.050000 # CM2R
-    @atom:CMDB 39.060000 # CMDB
-    @atom:CMB 40.060000 # CMB
-    @atom:CMR 41.070000 # CMR
-    @atom:CMR5 41.070000 # CMR5
-    @atom:CTB 42.080000 # CTB
-    @atom:CTBA 27.050000 # CTBA
-    @atom:CTBB 27.050000 # CTBB
-    @atom:OAB 30.030000 # OAB
-  } # end of atom masses
-
-  # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----
-  replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM}
-  replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2}
-  replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT}
-  replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2}
-  replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1}
-  replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2}
-  replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL}
-  replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC}
-  replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH}
-  replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH}
-  replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE}
-  replace{ @atom:W @atom:W_bW_aW_dW_iW}
-  replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T}
-  replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2}
-  replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R}
-  replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB}
-  replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB}
-  replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR}
-  replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5}
-  replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB}
-  replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA}
-  replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB}
-  replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB}
-  # END EQUIVALENCE
-
-  write_once("In Settings") {
-    # ----- Non-Bonded interactions -----
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W
-    pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE
-    pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W
-    pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC
-    pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB
-    pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC
-    pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB
-    pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5
-    pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB
-    pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB
-    pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC
-    pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1
-    pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2
-  } # end of nonbonded parameters
-
-  write_once("In Settings") {
-    # ----- Bonds -----
-    bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 # CM-CM
-    bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 # CM-CMD2
-    bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 # CM-CT
-    bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 # CM-CT2
-    bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 # CM-EST1
-    bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 # CM-EST2
-    bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 # CM-PHE
-    bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 # CM-SO4
-    bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 # CMD2-CT
-    bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 # CMD2-CT2
-    bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 # CT-CT
-    bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 # EST1-GL
-    bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 # EST2-GL
-    bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 # GL-PHE
-    bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 # NC-PHE
-    bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 # NH-PHE
-    bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 # PHE1-PHE2
-    bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 # C2T-CM2
-    bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 # CM2-CTB
-    bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 # CM2R-CTBA
-    bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 # CM2R-OAB
-    bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 # CMB-CMDB
-    bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 # CMB-CMR5
-    bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 # CMB-CTBA
-    bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 # CMB-CTBB
-    bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 # CMDB-CTBA
-    bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 # CMDB-OAB
-    bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 # CMR5-CTBB
-    bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 # CMR-CTBA
-    bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 # CMR-CTBB
-    bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 # CTB-CTBB
-    bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 # CMR5-CTB
-  }
-
-  write_once("Data Bonds By Type") {
-    @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i*
-    @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i*
-    @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i*
-    @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i*
-    @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i*
-    @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i*
-    @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i*
-    @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i*
-    @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i*
-    @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i*
-    @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i*
-    @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i*
-    @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
-    @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i*
-    @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i*
-    @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i*
-    @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
-    @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
-    @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
-    @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i*
-    @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
-    @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
-    @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
-    @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
-    @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i*
-  } # end of bonds
-
-  write_once("In Settings") {
-    # ----- Angles -----
-    angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 # CM-CM-CM
-    angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 # CM-CM-CMD2
-    angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 # CM-CM-CT
-    angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 # CM-CM-CT2
-    angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 # CM-CM-EST1
-    angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 # CM-CM-EST2
-    angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 # CM-CM-PHE
-    angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 # CM-CMD2-CM
-    angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 # CM-EST1-GL
-    angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 # CM-EST2-GL
-    angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 # CM-PHE-NC
-    angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 # CT-CM-CT
-    angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 # CT-CM-CT2
-    angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 # CT-CMD2-CT
-    angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 # CT2-CM-CT2
-    angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 # CT2-CMD2-CT2
-    angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 # EST1-GL-EST2
-    angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 # EST1-GL-PHE
-    angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 # EST2-GL-PHE
-    angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 # GL-PHE-NC
-    angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 # GL-PHE-NH
-    angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 # C2T-CM2-CTB
-    angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 # CM2-CTB-CTBB
-    angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 # CM2R-CTBA-CMB
-    angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 # CM2R-CTBA-CMDB
-    angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 # CM2R-CTBA-CMR
-    angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 # CM2R-OAB-CMDB
-    angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 # CMB-CMDB-CTBA
-    angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 # CMB-CMDB-OAB
-    angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 # CMB-CMR5-CTBB
-    angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 # CMB-CTBA-CMDB
-    angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 # CMB-CTBA-CMR
-    angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 # CMB-CTBB-CMR5
-    angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 # CMB-CTBB-CMR
-    angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 # CMB-CTBB-CTB
-    angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 # CMDB-CMB-CMR5
-    angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 # CMDB-CMB-CTBA
-    angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 # CMDB-CMB-CTBB
-    angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 # CMDB-CTBA-CMR
-    angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 # CMR5-CNB-CTBA
-    angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 # CMR5-CMB-CTBB
-    angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 # CMR5-CTBB-CTB
-    angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 # CMR-CTBB-CMR5
-    angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 # CMR-CTBB-CTB
-    angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 # CTBA-CM2R-OAB
-    angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 # CTBA-CMB-CTBB
-    angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 # CTBA-CMDB-OAB
-    angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 # CTBA-CMR-CTBB
-    angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 # CMB-CMR5-CTB
-    angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 # CTBB-CMR5-CTB
-    angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 # CM2-CTB-CMR5
-    angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 # CMR5-CTB-CTBB
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i*
-    @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i*
-    @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i*
-    @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i*
-    @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i*
-    @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i*
-    @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i*
-    @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
-    @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i*
-    @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
-    @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i*
-    @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i*
-    @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i*
-    @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
-    @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i*
-    @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i*
-    @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i*
-    @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i*
-    @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
-    @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i*
-    @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i*
-    @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i*
-    @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i*
-    @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
-    @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i*
-    @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i*
-    @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i*
-    @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i*
-    @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i*
-    @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i*
-    @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i*
-    @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i*
-  } # end of angles
-
-  write_once("In Init") {
-    # Warning: This is a very generic "In Init" section, further
-    # modification prior to any simulation is extremely likely
-    units real
-    atom_style full
-    bond_style hybrid harmonic
-    angle_style hybrid sdk
-    pair_style hybrid lj/sdk/coul/long 9.000000 12.000000
-    special_bonds lj/coul 0.0 0.0 0.0
-  } # end init
-
-} # SDK
-
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt
deleted file mode 100644
index eb2eed836d..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt
+++ /dev/null
@@ -1,84 +0,0 @@
-The files in this directory are used to create the "sdk.lt" file
-(containing SDK force field parameters for moltemplate).
-These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld.
-
-Conversion from EMC (.PRM) format to moltemplate (.LT) format was 
-done using the "emcprm2lt.py" script written by David Stelter.
-Here is an example how to use the emcprm2lt.py script:
-
-emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units 
-
-This will generate a file named "sdk.lt" which (in this example)
-only includes the force field parameters for lipids and cholestrol.
-Later you can define new molecules in moltemplate using:
-
-import "sdk.lt"
-NewMolecule inherits SDK {
-  write("Data Atoms") {...atom coordinates and types go here...}
-  write("Data Bond List") {...list of bonds goes here...}
-}
-
-This is only part of the SDK force field and is to be used for lipids
-and cholesterol only.  Lipid parameters were taken from:
-
-Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010
-http://dx.doi.org/10.1021/jp9107206
-
-Cholesterol parameters were taken from:
-MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015
-http://dx.doi.org/10.1063/1.4937153
-
-You can define lipids with any topology built using the following types:
-
-Name    Structure         Charge
-NC      -CH2CH2-N-(CH3)3  +1
-NH      -CH2CH2-NH3       +1
-PH      -PO4-             -1
-PHE     -PO4- (PE lipid)  -1
-GL      -CH2CH-CH2-
-EST1    -CH2CO2-
-EST2    -H2CO2-
-CMD2    -HC=CH- (cis)
-CM      -CH2CH2CH2-
-CT      CH3CH2CH2-
-CT2     CH3CH2-
-W       (H2O)3
-
-This coarse-grainng allows for design of a wide variety of lipids. 
-
-The following types are defined specifically for cholesterol:
-
-Name    Structure       Location
-C2T     -CH-(CH3)2      Tail
-CM2     -CH2-CH2-       Tail
-CM2R    -CH2-CH2-       Ring A
-CMDB    -CH2-C=CH-      Ring A/B
-CMB     -CH2-CH-CH-     Ring B/C
-CMR     -CH-CH2-CH2-    Ring B/C
-CMR5    -CH2-CH2-CH-    Ring D
-CTB     -CH2-CH-CH3-    Tail
-CTBA    -C-CH3          Ring A/B
-CTBB    -C-CH3          Ring C/D
-OAB     -CH-OH          Ring A
-
-See the provided reference for details on the CG cholesterol topology. 
-A 5.0-10.0 timestep is used when using cholesterol.
-
-Several limiations, due to missing parameters:
--use of cholesterol with type "NH" is not possible.
--use of cholesterol with type "PHE" is not possible.
-
----- Credits: ----
-
-emcprm2lt.py was written by David Stelter
-EMC was written by Pieter J. in 't Veld
-SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010
-
----- additional citation request ----
-
-Since we borrowed force field parameters from files distributed with EMC,
-if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
-
-
-
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt
deleted file mode 100644
index de10509439..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt
+++ /dev/null
@@ -1,221 +0,0 @@
-# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-27
-#
-# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=harmonic sdk_lipids.prm --name=SDK_lipidONLY 
-#
-# Adapted from EMC by Pieter J. in 't Veld
-# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014
-
-SDK {
-  write_once("Data Masses") {
-    @atom:CM 42.080400 # CM
-    @atom:CMD2 26.037800 # CMD2
-    @atom:CT 43.088300 # CT
-    @atom:CT2 29.061500 # CT2
-    @atom:EST1 58.036600 # EST1
-    @atom:EST2 58.036600 # EST2
-    @atom:GL 41.072500 # GL
-    @atom:NC 87.164400 # NC
-    @atom:NH 44.076100 # NH
-    @atom:PH 94.971600 # PH
-    @atom:PHE 94.971600 # PHE
-    @atom:W 54.045600 # W
-  } # end of atom masses
-
-  # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----
-  replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM}
-  replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2}
-  replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT}
-  replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2}
-  replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1}
-  replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2}
-  replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL}
-  replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC}
-  replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH}
-  replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH}
-  replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE}
-  replace{ @atom:W @atom:W_bW_aW_dW_iW}
-  # END EQUIVALENCE
-
-  write_once("In Settings") {
-    # ----- Non-Bonded interactions -----
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE
-    pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE
-    pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE
-    pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE
-    pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE
-    pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE
-    pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE
-    pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE
-    pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE
-    pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE
-    pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W
-    pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE
-    pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W
-    pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W
-  } # end of nonbonded parameters
-
-  write_once("In Settings") {
-    # ----- Bonds -----
-    bond_coeff @bond:CM-CM harmonic 3.080000 3.640000
-    bond_coeff @bond:CM-CMD2 harmonic 4.000000 3.030000
-    bond_coeff @bond:CM-CT harmonic 3.080000 3.650000
-    bond_coeff @bond:CM-CT2 harmonic 4.500000 3.130000
-    bond_coeff @bond:CM-EST1 harmonic 2.350000 3.550000
-    bond_coeff @bond:CM-EST2 harmonic 2.550000 3.610000
-    bond_coeff @bond:CM-PHE harmonic 6.000000 3.690000
-    bond_coeff @bond:CM-SO4 harmonic 5.500000 3.630000
-    bond_coeff @bond:CMD2-CT harmonic 4.000000 3.090000
-    bond_coeff @bond:CMD2-CT2 harmonic 30.000000 2.540000
-    bond_coeff @bond:CT-CT harmonic 3.477500 3.710000
-    bond_coeff @bond:EST1-GL harmonic 15.000000 2.880000
-    bond_coeff @bond:EST2-GL harmonic 4.200000 3.480000
-    bond_coeff @bond:GL-PHE harmonic 4.450000 3.520000
-    bond_coeff @bond:NC-PHE harmonic 2.400000 4.250000
-    bond_coeff @bond:NH-PHE harmonic 4.700000 3.600000
-    bond_coeff @bond:PHE1-PHE2 harmonic 1.250000 150.000000
-  }
-
-  write_once("Data Bonds By Type") {
-    @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i*
-    @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i*
-    @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i*
-    @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i*
-    @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i*
-    @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i*
-    @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i*
-    @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i*
-    @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i*
-    @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i*
-    @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i*
-    @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i*
-  } # end of bonds
-
-  write_once("In Settings") {
-    # ----- Angles -----
-    angle_coeff @angle:CM-CM-CM harmonic 1.190000 173.000000
-    angle_coeff @angle:CM-CM-CMD2 harmonic 1.900000 161.000000
-    angle_coeff @angle:CM-CM-CT harmonic 1.190000 175.000000
-    angle_coeff @angle:CM-CM-CT2 harmonic 1.600000 172.000000
-    angle_coeff @angle:CM-CM-EST1 harmonic 1.000000 178.000000
-    angle_coeff @angle:CM-CM-EST2 harmonic 1.000000 178.000000
-    angle_coeff @angle:CM-CM-PHE harmonic 1.100000 178.000000
-    angle_coeff @angle:CM-CMD2-CM harmonic 6.000000 110.000000
-    angle_coeff @angle:CM-EST1-GL harmonic 0.800000 168.000000
-    angle_coeff @angle:CM-EST2-GL harmonic 0.800000 172.000000
-    angle_coeff @angle:CM-PHE-NC harmonic 3.300000 112.000000
-    angle_coeff @angle:CT-CM-CT harmonic 1.093000 175.500000
-    angle_coeff @angle:CT-CM-CT2 harmonic 1.600000 172.000000
-    angle_coeff @angle:CT-CMD2-CT harmonic 7.700000 116.000000
-    angle_coeff @angle:CT2-CM-CT2 harmonic 1.700000 173.000000
-    angle_coeff @angle:CT2-CMD2-CT2 harmonic 12.000000 110.000000
-    angle_coeff @angle:EST1-GL-EST2 harmonic 1.000000 95.000000
-    angle_coeff @angle:EST1-GL-PHE harmonic 1.400000 124.000000
-    angle_coeff @angle:EST2-GL-PHE harmonic 2.000000 138.000000
-    angle_coeff @angle:GL-PHE-NC harmonic 3.100000 112.000000
-    angle_coeff @angle:GL-PHE-NH harmonic 4.000000 102.000000
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i*
-    @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i*
-    @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i*
-    @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i*
-    @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i*
-    @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i*
-    @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i*
-    @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
-    @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i*
-    @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i*
-    @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i*
-    @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
-    @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
-    @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i*
-  } # end of angles
-
-  write_once("In Init") {
-    # Warning: This is a very generic "In Init" section, further
-    # modification prior to any simulation is extremely likely
-    units real
-    atom_style full
-    bond_style hybrid harmonic
-    angle_style hybrid harmonic
-    pair_style hybrid lj/sdk/coul/long 9.000000 12.000000
-    special_bonds lj/coul 0.0 0.0 0.0
-  } # end init
-} # SDK
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm
deleted file mode 100644
index 8bf9cf5caa..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm
+++ /dev/null
@@ -1,233 +0,0 @@
-#
-#  SDK interaction parameters using sdk.92172.tmp
-#  converted on Feb 28, 2017 by David Stelter
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	SDK
-FFTYPE	COARSE
-VERSION	1.0
-CREATED	Feb 2017
-LENGTH	ANGSTROM
-ENERGY	KCAL/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	9
-CUTOFF	12
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Literature references
-
-ITEM	REFERENCES
-
-# year	volume	page	journal
-
-2015	143	243144	J. Phys. Chem. B
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	ncons	charge
-C2T	43.09	0	0
-CM2	28.05	0	0
-CM2R	28.05	0	0
-CMDB	39.06	0	0
-CMB	40.06	0	0
-CMR	41.07	0	0
-CMR5	41.07	0	0
-CTB	42.08	0	0
-CTBA	27.05	0	0
-CTBB	27.05	0	0
-OAB	30.03	0	0
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-C2T	C2T	C2T	C2T	C2T	C2T
-CM2	CM2	CM2	CM2	CM2	CM2
-CM2R	CM2R	CM2R	CM2R	CM2R	CM2R
-CMDB	CMDB	CMDB	CMDB	CMDB	CMDB
-CMB	CMB	CMB	CMB	CMB	CMB
-CMR	CMR	CMR	CMR	CMR	CMR
-CMR5	CMR5	CMR5	CMR5	CMR5	CMR5
-CTB	CTB	CTB	CTB	CTB	CTB
-CTBA	CTBA	CTBA	CTBA	CTBA	CTBA
-CTBB	CTBB	CTBB	CTBB	CTBB	CTBB
-OAB	OAB	OAB	OAB	OAB	OAB
-
-ITEM	END
-
-# Nonbonded parameters
-
-ITEM	NONBOND
-
-# type1	type2	sigma	epsilon	m	n
-C2T	NC	5.1675	0.42	9	6
-CMR5	CT	4.5455	0.444	9	6
-C2T	CTBA	4.7677	0.252	9	6
-CT	CTB	4.585	0.469	9	6
-C2T	CMR	4.7714	0.331	9	6
-CT	CTBA	4.403	0.383	9	6
-C2T	CTBB	4.7677	0.252	9	6
-CT	CTBB	4.403	0.383	9	6
-C2T	GL	4.5455	0.444	9	6
-CT	OAB	4.033	0.437	9	6
-C2T	CM2R	4.6101	0.254	9	6
-CT2	CTB	4.403	0.383	9	6
-C2T	CMD2	4.295	0.33	9	6
-CT2	CTBA	4.221	0.312	9	6
-C2T	CMR5	4.7714	0.331	9	6
-CT2	CTBB	4.221	0.312	9	6
-C2T	W	4.478	0.36	12	4
-CT2	OAB	3.9505	0.415	9	6
-C2T	C2T	4.8115	0.4	9	6
-CTB	CTB	5.0155	0.269	9	6
-C2T	OAB	4.033	0.437	9	6
-CTB	EST1	4.4425	0.47	9	6
-C2T	PH	4.9925	0.32	9	6
-CTB	EST2	4.4425	0.47	9	6
-C2T	CMDB	4.8941	0.354	9	6
-CTB	NC	5.1675	0.42	9	6
-C2T	CT2	4.5272	0.297	9	6
-CTB	CTBA	4.4648	0.265	9	6
-C2T	CM2	4.588	0.291	9	6
-CTB	CTBB	4.4648	0.265	9	6
-C2T	CM	4.5455	0.391	9	6
-CTB	GL	4.5455	0.444	9	6
-C2T	CT	4.8601	0.409	9	6
-CTB	W	4.478	0.36	12	4
-C2T	CTB	4.9109	0.283	9	6
-CTB	OAB	4.033	0.437	9	6
-C2T	CMB	4.6564	0.31	9	6
-CTB	PH	4.9925	0.32	9	6
-C2T	EST1	4.4425	0.47	9	6
-CTBA	NC	4.9855	0.32	9	6
-C2T	EST2	4.4425	0.47	9	6
-CTBA	EST1	4.2605	0.39	9	6
-CM	CMR	4.506	0.42	9	6
-CTBA	EST2	4.2605	0.39	9	6
-CM	CM2R	4.4342	0.39	9	6
-CTBA	W	4.296	0.29	12	4
-CM	CMR5	4.506	0.42	9	6
-CTBA	GL	4.3635	0.362	9	6
-CM	OAB	4.093	0.561	9	6
-CTBA	CTBA	4.461	0.265	9	6
-CM	CMDB	4.379	0.362	9	6
-CTBA	CTBB	4.461	0.265	9	6
-CM	CM2	4.4619	0.336	9	6
-CTBA	PH	4.8105	0.28	9	6
-CM	CTB	4.5455	0.444	9	6
-CTBA	OAB	3.84	0.38	9	6
-CM	CMB	4.506	0.42	9	6
-CTBB	W	4.296	0.29	12	4
-CM	CTBA	4.3635	0.362	9	6
-CTBB	NC	4.9855	0.32	9	6
-CM	CTBB	4.3635	0.362	9	6
-CTBB	GL	4.3635	0.362	9	6
-CM2	PH	4.9368	0.248	9	6
-CTBB	EST1	4.2605	0.39	9	6
-CM2	OAB	4.0669	0.413	9	6
-CTBB	EST2	4.2605	0.39	9	6
-CM2	CM2R	4.4403	0.237	9	6
-CTBB	PH	4.8105	0.28	9	6
-CM2	CMD2	4.2313	0.248	9	6
-CTBB	OAB	3.84	0.38	9	6
-CM2	CMR5	4.4846	0.333	9	6
-CTBB	CTBB	4.461	0.265	9	6
-CM2	CT2	4.3199	0.228	9	6
-EST1	OAB	3.99	1.1	9	6
-CM2	CM2	4.461	0.265	9	6
-EST2	OAB	3.99	1.1	9	6
-CM2	CMDB	4.3697	0.267	9	6
-GL	OAB	4.093	0.669	9	6
-CM2	CT	4.4546	0.301	9	6
-NC	OAB	3.9319	0.637	9	6
-CM2	CTB	4.5246	0.353	9	6
-OAB	W	4.0255	1.026	9	6
-CM2	CMB	4.4846	0.333	9	6
-OAB	PH	3.6166	0.928	9	6
-CM2	NC	5.1138	0.306	9	6
-OAB	OAB	3.68	0.58	9	6
-CM2	EST1	4.3805	0.366	9	6
-CM2	EST2	4.3805	0.366	9	6
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-C2T	CM2	55	2.5
-CM2	CTB	42.5	2.9
-CM2R	CTBA	45	2.4
-CM2R	OAB	50	2.6
-CMB	CMDB	75	3.5
-CMB	CMR5	50	3.0
-CMB	CTBA	35	3.4
-CMB	CTBB	50	3.0
-CMDB	CTBA	40	2.5
-CMDB	OAB	55	3.1
-CMR5	CTBB	60	2.3
-CMR	CTBA	50	3.0
-CMR	CTBB	55	2.5
-CTB	CTBB	22.5	3.4
-CMR5	CTB	35	3.1
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0	type
-C2T	CM2	CTB	8	160.0	sdk
-CM2	CTB	CTBB	4	130.0	sdk
-CM2R	CTBA	CMB	40	112.5	harmonic
-CM2R	CTBA	CMDB	22.5	75.9	harmonic
-CM2R	CTBA	CMR	35	98.7	harmonic
-CM2R	OAB	CMDB	40	63.9	harmonic
-CMB	CMDB	CTBA	45	68.6	harmonic
-CMB	CMDB	OAB	65	146.6	harmonic
-CMB	CMR5	CTBB	35	67.8	harmonic
-CMB	CTBA	CMDB	25	68.9	harmonic
-CMB	CTBA	CMR	75	47.8	harmonic
-CMB	CTBB	CMR5	25	68.2	harmonic
-CMB	CTBB	CMR	50	56.3	harmonic
-CMB	CTBB	CTB	35	120.7	sdk
-CMDB	CMB	CMR5	150	175.6	harmonic
-CMDB	CMB	CTBA	62.5	42.5	harmonic
-CMDB	CMB	CTBB	25	134.2	harmonic
-CMDB	CTBA	CMR	50	108.6	harmonic
-CMR5	CNB	CTBA	15	135.8	harmonic
-CMR5	CMB	CTBB	45	44.0	harmonic
-CMR5	CTBB	CTB	20	62.7	harmonic
-CMR	CTBB	CMR5	75	107.0	harmonic
-CMR	CTBB	CTB	37.5	110.1	sdk
-CTBA	CM2R	OAB	25	107.4	harmonic
-CTBA	CMB	CTBB	20	92.2	harmonic
-CTBA	CMDB	OAB	20	91.8	harmonic
-CTBA	CMR	CTBB	15	115.0	harmonic
-CMB	CMR5	CTB	88	131.7	harmonic
-CTBB	CMR5	CTB	20	77.4	harmonic
-CM2	CTB	CMR5	20	118.0	sdk
-CMR5	CTB	CTBB	62.5	39.7	harmonic
-
-ITEM	END
-
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm
deleted file mode 100644
index 2bf0769c6d..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm
+++ /dev/null
@@ -1,222 +0,0 @@
-#
-#  SDK interaction parameters using sdk.92172.tmp
-#  converted by sdk.pl v1.0, August 31, 2014 by Pieter J. in 't Veld
-#  to be used in conjuction with EMC v9.3.7 or higher
-#
-
-# Force field definition
-
-ITEM	DEFINE
-
-FFNAME	SDK
-FFTYPE	COARSE
-VERSION	1.0
-CREATED	Oct 2014
-LENGTH	ANGSTROM
-ENERGY	KCAL/MOL
-DENSITY	G/CC
-MIX	NONE
-NBONDED	1
-INNER	9
-CUTOFF	12
-PAIR14	OFF
-ANGLE	WARN
-TORSION	IGNORE
-
-ITEM	END
-
-# Literature references
-
-ITEM	REFERENCES
-
-# year	volume	page	journal
-
-2010	114	6836	[4] J. Phys. Chem. B
-
-ITEM	END
-
-# Masses
-
-ITEM	MASS
-
-# type	mass	ncons	charge	cite	comment
-
-CM	42.0804	2	0	1	>CCC<
-CMD2	26.0378	2	0	4	>\C=C/<
-CT	43.0883	1	0	1	CCC<
-CT2	29.0615	1	0	1	CC<
-EST1	58.0366	2	0	4	>CC(=O)O<
-EST2	58.0366	2	0	4	>CC(=O)O<
-GL	41.0725	3	0	4	>CC<C<
-NC	87.1644	1	1	4	>CCN(C)(C)C
-NH	44.0761	1	1	4	>CCN
-PH	94.9716	2	-1	4	>OP(O)(O)O<
-PHE	94.9716	2	-1	4	>OP(O)(O)O<
-W	54.0456	0	0	1	O.O.O
-
-ITEM	END
-
-# Typing equivalences
-
-ITEM	EQUIVALENCE
-
-# type	pair	bond	angle	torsion	improper
-
-CM	CM	CM	CM	CM	CM
-CMD2	CMD2	CMD2	CMD2	CMD2	CMD2
-CT	CT	CT	CT	CT	CT
-CT2	CT2	CT2	CT2	CT2	CT2
-EST1	EST1	EST1	EST1	EST1	EST1
-EST2	EST2	EST2	EST2	EST2	EST2
-GL	GL	GL	GL	GL	GL
-NC	NC	NC	NC	NC	NC
-NH	NH	NH	NH	NH	NH
-PH	PH	PH	PH	PH	PH
-PHE	PHE	PHE	PHE	PHE	PHE
-W	W	W	W	W	W
-
-ITEM	END
-
-# Nonbonded parameters
-
-ITEM	NONBOND
-
-# type1	type2	sigma	epsilon	m	n
-
-CM	CM	4.506	0.42	9	6
-CM	CMD2	4.2555	0.312	9	6
-CM	CT	4.5455	0.444	9	6
-CM	CT2	4.3635	0.362	9	6
-CM	EST1	4.403	0.47	9	6
-CM	EST2	4.403	0.47	9	6
-CM	GL	4.506	0.42	9	6
-CM	NC	5.128	0.4	9	6
-CM	NH	4.553	0.33	9	6
-CM	PH	4.953	0.3	9	6
-CM	PHE	4.953	0.3	9	6
-CM	W	4.4385	0.34	12	4
-CMD2	CMD2	4.005	0.232	9	6
-CMD2	CT	4.295	0.33	9	6
-CMD2	CT2	4.113	0.269	9	6
-CMD2	EST1	4.005	0.44	9	6
-CMD2	EST2	4.005	0.44	9	6
-CMD2	GL	4.2555	0.312	9	6
-CMD2	NC	4.8775	0.35	9	6
-CMD2	NH	4.3025	0.3	9	6
-CMD2	PH	4.7025	0.3	9	6
-CMD2	PHE	4.7025	0.3	9	6
-CMD2	W	4.188	0.27	12	4
-CT	CT	4.585	0.469	9	6
-CT	CT2	4.403	0.383	9	6
-CT	EST1	4.4425	0.47	9	6
-CT	EST2	4.4425	0.47	9	6
-CT	GL	4.5455	0.444	9	6
-CT	NC	5.1675	0.42	9	6
-CT	NH	4.925	0.34	9	6
-CT	PH	4.9925	0.32	9	6
-CT	PHE	4.9925	0.32	9	6
-CT	W	4.478	0.36	12	4
-CT2	CT2	4.221	0.312	9	6
-CT2	EST1	4.2605	0.39	9	6
-CT2	EST2	4.2605	0.39	9	6
-CT2	GL	4.365	0.362	9	6
-CT2	NC	4.9855	0.32	9	6
-CT2	NH	4.4105	0.32	9	6
-CT2	PH	4.8105	0.28	9	6
-CT2	PHE	4.8105	0.28	9	6
-CT2	W	4.296	0.29	12	4
-EST1	EST1	4.3	0.495	9	6
-EST1	EST2	4.3	0.495	9	6
-EST1	GL	4.403	0.47	9	6
-EST1	NC	4.475	0.75	9	6
-EST1	NH	4.11	0.85	9	6
-EST1	PH	4.55	0.5	9	6
-EST1	PHE	4.55	0.5	9	6
-EST1	W	4.29	0.82	12	4
-EST2	EST2	4.3	0.495	9	6
-EST2	GL	4.403	0.47	9	6
-EST2	NC	4.475	0.75	9	6
-EST2	NH	4.11	0.85	9	6
-EST2	PH	4.55	0.5	9	6
-EST2	PHE	4.55	0.5	9	6
-EST2	W	4.29	0.82	12	4
-GL	GL	4.506	0.42	9	6
-GL	NC	4.62	0.65	9	6
-GL	NH	4.19	0.75	9	6
-GL	PH	4.75	0.3	9	6
-GL	PHE	4.75	0.3	9	6
-GL	W	4.4385	0.64	12	4
-NC	NC	5.75	0.7	9	6
-NC	NH	5.175	0.88	9	6
-NC	PH	4.2	1.15	9	6
-NC	PHE	4.2	1.15	9	6
-NC	W	4.61	0.9	12	4
-NH	NH	4.6	1.1	9	6
-NH	PH	3.8	1.2	9	6
-NH	PHE	3.8	1.2	9	6
-NH	W	3.95	0.8	12	4
-PH	PH	5.4	1.4	9	6
-PH	PHE	5	1.4	9	6
-PH	W	4.03	1	12	4
-PHE	PHE	4.6	1.4	9	6
-PHE	W	4.03	1	12	4
-W	W	4.371	0.895	12	4
-
-ITEM	END
-
-# Bond parameters
-
-ITEM	BOND
-
-# type1	type2	k	l0
-
-CM	CM	6.16	3.64
-CM	CMD2	8	3.03
-CM	CT	6.16	3.65
-CM	CT2	9	3.13
-CM	EST1	4.7	3.55
-CM	EST2	5.1	3.61
-CM	PHE	12	3.69
-CM	SO4	11	3.63
-CMD2	CT	8	3.09
-CMD2	CT2	60	2.54
-CT	CT	6.955	3.71
-EST1	GL	30	2.88
-EST2	GL	8.4	3.48
-GL	PHE	8.9	3.52
-NC	PHE	4.8	4.25
-NH	PHE	9.4	3.6
-PHE1	PHE2	2.5	150
-
-ITEM	END
-
-# Angle parameters
-
-ITEM	ANGLE
-
-# type1	type2	type3	k	theta0
-
-CM	CM	CM	1.19	173
-CM	CM	CMD2	1.9	161
-CM	CM	CT	1.19	175
-CM	CM	CT2	1.6	172
-CM	CM	EST1	1	178
-CM	CM	EST2	1	178
-CM	CM	PHE	1.1	178
-CM	CMD2	CM	6	110
-CM	EST1	GL	0.8	168
-CM	EST2	GL	0.8	172
-CM	PHE	NC	3.3	112
-CT	CM	CT	1.093	175.5
-CT	CM	CT2	1.6	172
-CT	CMD2	CT	7.7	116
-CT2	CM	CT2	1.7	173
-CT2	CMD2	CT2	12	110
-EST1	GL	EST2	1	95
-EST1	GL	PHE	1.4	124
-EST2	GL	PHE	2	138
-GL	PHE	NC	3.1	112
-GL	PHE	NH	4	102
-
-ITEM	END
-
diff --git a/tools/moltemplate/moltemplate/force_fields/spce.lt b/tools/moltemplate/moltemplate/force_fields/spce.lt
deleted file mode 100644
index 1f0f0f61b5..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt
deleted file mode 100644
index e67b228e9e..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt
+++ /dev/null
@@ -1,81 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 16 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:    9.043  7.832  7.361
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect16 {
-
-  # Create a 3-dimensional array of 16 water molecules
-
-  wat = new SPCE[4][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 3.545 1.970
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 0.371 1.711
-    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
-    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
-    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 2.611 3.291
-    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
-    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
-    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 1.305 0.390
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 5.221 0.390
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
-    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
-    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
-    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 4.287 1.711
-    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
-    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
-    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 2.611 4.070
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 1.305 6.972
-    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
-    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
-    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 3.545 5.391
-    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
-    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
-    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 0.371 5.651
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 4.287 5.651
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
-    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
-    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
-    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 5.221 6.972
-    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
-    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
-    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
-  }
-} # SpceIceRect16
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt
deleted file mode 100644
index 0a52d82981..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt
+++ /dev/null
@@ -1,129 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 32 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:   9.043  15.663  7.361
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect32 {
-
-  # Create a 3-dimensional array of 32 water molecules
-
-  wat = new SPCE[4][4][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 2.611 3.291
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 1.305 0.390
-    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
-    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
-    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 3.545 1.970
-    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
-    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
-    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 0.371 1.711
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 4.287 1.711
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
-    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
-    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
-    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 5.221 0.390
-    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
-    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
-    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
-    $atom:wat[0][2][0]/O  $mol:wat[0][2][0] @atom:SPCE/O -0.8476   1.131 10.443 2.300
-    $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   0.322 9.976 1.970
-    $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   1.131 11.377 1.970
-    $atom:wat[1][2][0]/O  $mol:wat[1][2][0] @atom:SPCE/O -0.8476   3.391 9.137 1.381
-    $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   2.582 9.604 1.711
-    $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   3.391 8.203 1.711
-    $atom:wat[2][2][0]/O  $mol:wat[2][2][0] @atom:SPCE/O -0.8476   5.652 10.443 2.300
-    $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   4.843 9.976 1.970
-    $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   5.652 10.443 3.291
-    $atom:wat[3][2][0]/O  $mol:wat[3][2][0] @atom:SPCE/O -0.8476   7.912 9.137 1.381
-    $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.103 9.604 1.711
-    $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.912 9.137 0.390
-    $atom:wat[0][3][0]/O  $mol:wat[0][3][0] @atom:SPCE/O -0.8476   1.131 13.053 1.381
-    $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.940 13.520 1.711
-    $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.131 13.053 0.390
-    $atom:wat[1][3][0]/O  $mol:wat[1][3][0] @atom:SPCE/O -0.8476   3.391 14.358 2.300
-    $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   4.200 13.891 1.970
-    $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   3.391 15.292 1.970
-    $atom:wat[2][3][0]/O  $mol:wat[2][3][0] @atom:SPCE/O -0.8476   5.652 13.053 1.381
-    $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   6.461 13.520 1.711
-    $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   5.652 12.119 1.711
-    $atom:wat[3][3][0]/O  $mol:wat[3][3][0] @atom:SPCE/O -0.8476   7.912 14.358 2.300
-    $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   8.721 13.891 1.970
-    $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   7.912 14.358 3.291
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 3.545 5.391
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 0.371 5.651
-    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
-    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
-    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 2.611 4.070
-    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
-    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
-    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 1.305 6.972
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 5.221 6.972
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
-    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
-    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
-    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 4.287 5.651
-    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
-    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
-    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
-    $atom:wat[0][2][1]/O  $mol:wat[0][2][1] @atom:SPCE/O -0.8476   1.131 10.443 5.061
-    $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.940 9.976 5.391
-    $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.131 10.443 4.070
-    $atom:wat[1][2][1]/O  $mol:wat[1][2][1] @atom:SPCE/O -0.8476   3.391 9.137 5.981
-    $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   4.200 9.604 5.651
-    $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   3.391 9.137 6.972
-    $atom:wat[2][2][1]/O  $mol:wat[2][2][1] @atom:SPCE/O -0.8476   5.652 10.443 5.061
-    $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   6.461 9.976 5.391
-    $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   5.652 11.377 5.391
-    $atom:wat[3][2][1]/O  $mol:wat[3][2][1] @atom:SPCE/O -0.8476   7.912 9.137 5.981
-    $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   8.721 9.604 5.651
-    $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   7.912 8.203 5.651
-    $atom:wat[0][3][1]/O  $mol:wat[0][3][1] @atom:SPCE/O -0.8476   1.131 13.053 5.981
-    $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   0.322 13.520 5.651
-    $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   1.131 12.119 5.651
-    $atom:wat[1][3][1]/O  $mol:wat[1][3][1] @atom:SPCE/O -0.8476   3.391 14.358 5.061
-    $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   2.582 13.891 5.391
-    $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   3.391 14.358 4.070
-    $atom:wat[2][3][1]/O  $mol:wat[2][3][1] @atom:SPCE/O -0.8476   5.652 13.053 5.981
-    $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   4.843 13.520 5.651
-    $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   5.652 13.053 6.972
-    $atom:wat[3][3][1]/O  $mol:wat[3][3][1] @atom:SPCE/O -0.8476   7.912 14.358 5.061
-    $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.103 13.891 5.391
-    $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.912 15.292 5.391
-  }
-} # SpceIceRect32
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt
deleted file mode 100644
index ae5d22a77e..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 8 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect8 {
-
-  # Create a 3-dimensional array of 8 water molecules
-
-  wat = new SPCE[2][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
-  }
-} # IceRect8
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt
deleted file mode 100644
index 4a792691e2..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt
+++ /dev/null
@@ -1,119 +0,0 @@
-#############################################################
-# WARNING: THIS FILE HAS NOT BEEN TESTED!
-# (If you use this file in a simulation, please email me to let me know
-#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
-#########################################################
-# There are two different versions of TIP3P:
-#
-# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
-# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
-#                 # which uses long-range coulombics
-#########################################################
-
-# file "tip3p_1983.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-# I think this is the TIP3P water model used by CHARMM (and AMBER?).  See:
-# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
-
-
-TIP3P_1983 {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.834   0.0000000   0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.417   0.756950327 0.00000 0.5858822766
-    $atom:H2 $mol:. @atom:H  0.417  -0.756950327 0.00000 0.5858822766
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH         harmonic       450.0  0.9572
-    angle_coeff  @angle:HOH       harmonic       55.0   104.52
-
-    #########################################################################
-    ####  There are two choices for for the O-O interactions
-    #########################################################################
-    ####  O-O nonbonded interactions
-
-    #   For the 1983 Jorgensen version of TIP3P use:
-    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
-
-    #   For the 2004 Price & Brooks version of TIP3P use:
-    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
-
-    #########################################################################
-    ####  There are three choices for for the O-H and H-H interactions
-    #########################################################################
-    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
-    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
-    pair_coeff  @atom:H  @atom:H   lj/charmm/coul/charmm  0.00 0.4000
-    pair_coeff  @atom:O  @atom:H   lj/charmm/coul/charmm  0.00 1.7753
-    #########################################################################
-    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
-    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.7753#arithmetic
-    #########################################################################
-    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
-    ####    If you want to use this, uncomment the following two lines:
-    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.1226 #geometric
-    #########################################################################
-
-    # Define a group for the tip3p water molecules:
-    group tip3p type  @atom:O  @atom:H
-
-    # Optional: Constrain the angles and distances.
-    #           (Most implementations use this, but it is optional.)
-    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeTIP3P during minimization.)
-  }
-
-
-  write_once("In Init") {
-    # -- Default styles (for solo "TIP3P_1983" water) --
-    units        real
-    atom_style   full
-
-    # I'm not sure exactly which cutoffs distances are traditionally used in
-    # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM).
-    # (See the Price JCP 2004 paper for a review.)
-    #   My first guess was this:
-    pair_style   hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
-    
-    # However, in the LAMMPS "peptide" example, they use these parameters:
-    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
-
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # "TIP3P_1983" water molecule type
-
-
-
-
-#   (note to self:)
-# In the LAMMPS "peptide" example, these (nearly identical) parameters were used
-# and they left the O-H parameters to be determined by the default mixing rules
-#pair_style lj/charmm/coul/long 8.0 10.0 10.0
-#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014
-#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057
-#angle_style charmm
-#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0
diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt
deleted file mode 100644
index 1b89435be4..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt
+++ /dev/null
@@ -1,119 +0,0 @@
-#############################################################
-# WARNING: THIS FILE HAS NOT BEEN TESTED!
-# (If you use this file in a simulation, please email me to let me know
-#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
-#########################################################
-# There are two different versions of TIP3P:
-#
-# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
-# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
-#                 # which uses long-range coulombics
-#########################################################
-
-# file "tip3p_1983_charmm.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-# I think this is the TIP3P water model used by CHARMM (and AMBER?).  See:
-# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
-
-
-TIP3P_1983_CHARMM {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.834   0.0000000   0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.417   0.756950327 0.00000 0.5858822766
-    $atom:H2 $mol:. @atom:H  0.417  -0.756950327 0.00000 0.5858822766
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH         harmonic       450.0  0.9572
-    angle_coeff  @angle:HOH       harmonic       55.0   104.52
-
-    #########################################################################
-    ####  There are two choices for for the O-O interactions
-    #########################################################################
-    ####  O-O nonbonded interactions
-
-    #   For the 1983 Jorgensen version of TIP3P use:
-    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
-
-    #   For the 2004 Price & Brooks version of TIP3P use:
-    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
-
-    #########################################################################
-    ####  There are three choices for for the O-H and H-H interactions
-    #########################################################################
-    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
-    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
-    #pair_coeff  @atom:H  @atom:H   lj/charmm/coul/charmm  0.00 0.4000
-    #pair_coeff  @atom:O  @atom:H   lj/charmm/coul/charmm  0.00 1.7753
-    #########################################################################
-    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
-    pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic
-    #########################################################################
-    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
-    ####    If you want to use this, uncomment the following two lines:
-    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.1226 #geometric
-    #########################################################################
-
-    # Define a group for the tip3p water molecules:
-    group tip3p type  @atom:O  @atom:H
-
-    # Optional: Constrain the angles and distances.
-    #           (Most implementations use this, but it is optional.)
-    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeTIP3P during minimization.)
-  }
-
-
-  write_once("In Init") {
-    # -- Default styles (for solo "TIP3P_1983_CHARMM" water) --
-    units        real
-    atom_style   full
-
-    # I'm not sure exactly which cutoffs distances are traditionally used in
-    # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM).
-    # (See the Price JCP 2004 paper for a review.)
-    #   My first guess was this:
-    pair_style   hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
-
-    # However, in the LAMMPS "peptide" example, they use these parameters:
-    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
-
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # "TIP3P_1983_CHARMM" water molecule type
-
-
-
-
-#   (note to self:)
-# In the LAMMPS "peptide" example, these (nearly identical) parameters were used
-# and they left the O-H parameters to be determined by the default mixing rules
-#pair_style lj/charmm/coul/long 8.0 10.0 10.0
-#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014
-#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057
-#angle_style charmm
-#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0
diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt
deleted file mode 100644
index 0c8da1bc5b..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt
+++ /dev/null
@@ -1,107 +0,0 @@
-#########################################################
-# WARNING: THIS FILE HAS NOT BEEN TESTED!
-# (If you use this file in a simulation, please email me to let me know
-#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
-#########################################################
-# There are two different versions of TIP3P:
-#
-# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
-# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
-#                 # which uses long-range coulombics
-#########################################################
-
-# file "tip3p_2004.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-# I think this is the TIP3P water described in the paper by
-# Daniel J. Price and Charles L. Brooks III
-# J. Chem. Phys., 121(20): 10096 (2004)
-# Specifically I think it refers to the "Model B" version of long-range TIP3P
-# described in the 3rd-to-last column of "Table I", on p.10099.
-
-TIP3P_2004 {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O  -0.830   0.0000000   0.00000 0.000000
-    $atom:H1 $mol:. @atom:H   0.415   0.756950327 0.00000 0.5858822766
-    $atom:H2 $mol:. @atom:H   0.415  -0.756950327 0.00000 0.5858822766
-  }
-
-  write_once("Data Masses") {
-    @atom:O  15.9994
-    @atom:H  1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH         harmonic       450.0  0.9572
-    angle_coeff  @angle:HOH       harmonic       55.0   104.52
-
-    #########################################################################
-    ####  There are two choices for for the O-O interactions
-    #########################################################################
-    ####  O-O nonbonded interactions
-
-    #   For the 1983 Jorgensen version of TIP3P use:
-    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
-
-    #   For the 2004 Price & Brooks version of TIP3P use:
-    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
-
-    #########################################################################
-    ####  There are three choices for for the O-H and H-H interactions
-    #########################################################################
-    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
-    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
-    pair_coeff  @atom:H  @atom:H   lj/charmm/coul/long   0.00 0.4000
-    pair_coeff  @atom:O  @atom:H   lj/charmm/coul/long   0.00 1.7753
-    #########################################################################
-    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
-    #pair_coeff @atom:H  @atom:H   lj/charmm/coul/long 0.0460 0.4000
-    #pair_coeff @atom:O  @atom:H   lj/charmm/coul/long 0.0836 1.7753 #arithmetic
-    #########################################################################
-    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
-    ####    If you want to use this, uncomment the following two lines:
-    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/long 0.0460 0.4000
-    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/long 0.0836 1.1226 #geometric
-    #########################################################################
-
-    # Define a group for the tip3p water molecules:
-    group tip3p type  @atom:O   @atom:H 
-
-    # Optional: Constrain the angles and distances.
-    #           (Most implementations use this, but it is optional.)
-    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeTIP3P during minimization.)
-  }
-
-
-  write_once("In Init") {
-    # -- Default styles (for solo "TIP3P_2004" water) --
-    units        real
-    atom_style   full
-
-    pair_style   hybrid lj/charmm/coul/long 10.0 10.5 10.5
-
-    # Note: in the LAMMPS "peptide" example, they use these parameters:
-    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
-
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # "TIP3P_2004" water molecule type
-
diff --git a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt b/tools/moltemplate/moltemplate/force_fields/trappe1998.lt
deleted file mode 100644
index 1227b2aeba..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt
+++ /dev/null
@@ -1,53 +0,0 @@
-# This file stores complete LAMMPS data for the TraPPE model of saturated
-# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
-# represented by a single atom.  Forces between "atoms" are taken from the 
-# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
-
-TraPPE {
-
-  write_once("Data Masses") {
-    @atom:CH2 14.1707
-    @atom:CH3 15.2507
-    @atom:CH4 16.3307
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
-  }
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
-    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
-    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
-    bond_coeff     @bond:saturated    harmonic   120.0   1.54
-    angle_coeff    @angle:backbone    harmonic   62.0022 114
-    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
-  }
-
-  # Optional: Create a group corresponding to atoms used by the TraPPE force-
-  #           field.  (This is useful if you mix force-fields together.)
-
-  write_once("In Settings") {
-    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "TraPPE" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid opls
-    improper_style  none
-    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-}  # class TraPPE
-
diff --git a/tools/moltemplate/moltemplate/force_fields/watmw.lt b/tools/moltemplate/moltemplate/force_fields/watmw.lt
deleted file mode 100644
index f4eedc4049..0000000000
--- a/tools/moltemplate/moltemplate/force_fields/watmw.lt
+++ /dev/null
@@ -1,77 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber 
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-####
-# 
-# NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY.
-#       IF YOU HAVE OTHER ATOMS IN YOUR SYSTEM (BESIDES WATER),
-#       YOU MUST REPLACE THIS LINE:
-#
-#   pair_coeff    * * sw system.in.sw mW
-#
-#       WITH THIS LINE:
-#
-#   pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-#
-#       ...IN THE FILE BELOW.
-#
-#   (Note:The number of "NULL" entries in the list should match the
-#         number of other atom types defined somewhere in your simulation.
-#         In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3 
-#         types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times.
-####
-
-
-
-
-WatMW {
-  write("Data Atoms") {
-    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:mW 18.02
-  }
-
-  write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "WatMW" --
-    units           real
-    pair_style      sw
-  }
-
-  write_once("In Settings") {
-    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
-    # -- In this case only one of the atom types is used (the mW water "atom").
-
-    pair_coeff    * * sw system.in.sw mW    # SEE COMMENT ABOVE
-
-    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-    # -- This command says that the first atom type corresponds to the "mW"
-    # -- atom in system.in.sw, and to ignore the remaining three atom types
-    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-    # --  We don't want to use the "sw" force field for interactions involving 
-    # --  these atom types, so we put "NULL" there.)
-    # -- Note: For this to work, you should probably run moltemplate this way:
-    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-  }
-
-  # -- optional --
-
-  write_once("In Settings") {
-    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
-  }
-
-} # WatMW
diff --git a/tools/moltemplate/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py
deleted file mode 100755
index 9d8ec84608..0000000000
--- a/tools/moltemplate/moltemplate/genpoly_lt.py
+++ /dev/null
@@ -1,746 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Generate a moltemplate (.lt) file containing a definition of a polymer
-   molecule whose monomers are located at the positions specified in
-   "coords.raw" (a 3-column text file).  Monomers will be rotated so
-   that they point in the direction connecting neighbors (r[i+1]-r[i])
-   The user can specify the subunits to use when building the polymer,
-   the atoms to to build bonds (and angles, and dihedrals) between monomers
-   and the helical pitch of the polymer.  The output of this program is
-   a text file in moltemplate (.lt) format containing the sequence of
-   moltemplate commands needed to build this polymer molecule(s).  (One must
-   then run moltemplate on this file to build the LAMMPS simulation files.)
-       Multiple Polymers:
-   To make it easier to create polymer melts, multiple polymers can be created
-   from coordinates in the same file by using the "-cuts" command line argument.
-      Encapsulation:
-   If the "-polymer-name PolyName" command line option is given, then these
-   moltemplate commands will be nested within the definition of a moltemplate
-   object (named "PolyName", in this example. Later in your moltemplate files,
-   you must remember to instantiate a copy of this moltemplate object using
-   a command like "polymer = new PolyName"  Atoms within this object will
-   share the same molecule-ID number.)  If multiple polymers are requested, then
-   each of them will have their own polymer object.
-
-"""
-
-
-g_usage_msg = """
-Usage:
-
-   genpoly_lt.py  \\
-      [-bond btype a1 a2] \\
-      [-helix deltaphi] \\
-      [-axis x,y,z] \\
-      [-circular yes/no/connected] \\
-      [-dir-indices ia ib] \\
-      [-angle    atype a1 a2 a3 i1 i2 i3] \\
-      [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\
-      [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\
-      [-monomer-name mname] \\
-      [-sequence sequence.txt] \\
-      [-polymer-name pname] \\
-      [-inherits ForceFieldObject] \\
-      [-header "import \"monomer.lt\""] \\
-      [-cuts cuts.txt] \\
-      [-box paddingX,paddingY,paddingZ] \\
-      < coords.raw > polymer.lt
-
-"""
-
-
-import sys
-import random
-from math import *
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-        (Raising this exception implies that the caller has provided
-         a faulty input file or argument.)
-
-    """
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-
-    def __str__(self):
-        return self.err_msg
-
-    def __repr__(self):
-        return str(self)
-
-
-class GPSettings(object):
-
-    def __init__(self):
-        self.direction_orig = [1.0, 0.0, 0.0]
-        self.is_circular = False
-        self.connect_ends = False
-        self.delta_phi = 0.0
-        self.header = 'import \"forcefield.lt\"'
-        self.name_monomer = 'Monomer'
-        self.name_polymer = ''
-        self.inherits = ''
-        self.name_sequence = []
-        self.dir_index_offsets = (-1,1)
-        self.cuts = []
-        self.box_padding = None
-        self.bonds_name = []
-        self.bonds_type = []
-        self.bonds_atoms = []
-        self.bonds_index_offsets = []
-        self.angles_name = []
-        self.angles_type = []
-        self.angles_atoms = []
-        self.angles_index_offsets = []
-        self.dihedrals_name = []
-        self.dihedrals_type = []
-        self.dihedrals_atoms = []
-        self.dihedrals_index_offsets = []
-        self.impropers_name = []
-        self.impropers_type = []
-        self.impropers_atoms = []
-        self.impropers_index_offsets = []
-
-    def ParseArgs(self, argv):
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if argv[i].lower() == '-bond':
-                if i + 3 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by 4 strings.\n')
-                # self.bonds_name.append(argv[i+1])
-                self.bonds_type.append(argv[i + 1])
-                self.bonds_atoms.append((argv[i + 2],
-                                         argv[i + 3]))
-                self.bonds_index_offsets.append((0, 1))
-                del(argv[i:i + 4])
-            elif argv[i].lower() == '-angle':
-                if i + 7 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by 5 strings and 3 integers.\n')
-                # self.angles_name.append(argv[i+1])
-                self.angles_type.append(argv[i + 1])
-                self.angles_atoms.append((argv[i + 2],
-                                          argv[i + 3],
-                                          argv[i + 4]))
-                self.angles_index_offsets.append((int(argv[i + 5]),
-                                                  int(argv[i + 6]),
-                                                  int(argv[i + 7])))
-                if ((self.angles_index_offsets[-1][0] < 0) or
-                        (self.angles_index_offsets[-1][1] < 0) or
-                        (self.angles_index_offsets[-1][2] < 0)):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n')
-                del(argv[i:i + 8])
-            elif argv[i].lower() == '-dihedral':
-                if i + 9 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n')
-                # self.dihedrals_name.append(argv[i+1])
-                self.dihedrals_type.append(argv[i + 1])
-                self.dihedrals_atoms.append((argv[i + 2],
-                                             argv[i + 3],
-                                             argv[i + 4],
-                                             argv[i + 5]))
-                self.dihedrals_index_offsets.append((int(argv[i + 6]),
-                                                     int(argv[i + 7]),
-                                                     int(argv[i + 8]),
-                                                     int(argv[i + 9])))
-                if ((self.dihedrals_index_offsets[-1][0] < 0) or
-                        (self.dihedrals_index_offsets[-1][1] < 0) or
-                        (self.dihedrals_index_offsets[-1][2] < 0) or
-                        (self.dihedrals_index_offsets[-1][3] < 0)):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n')
-                del(argv[i:i + 10])
-            elif argv[i].lower() == '-improper':
-                if i + 9 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n')
-                # self.impropers_name.append(argv[i+1])
-                self.impropers_type.append(argv[i + 1])
-                self.impropers_atoms.append((argv[i + 2],
-                                             argv[i + 3],
-                                             argv[i + 4],
-                                             argv[i + 5]))
-                self.impropers_index_offsets.append((int(argv[i + 6]),
-                                                     int(argv[i + 7]),
-                                                     int(argv[i + 8]),
-                                                     int(argv[i + 9])))
-                if ((self.impropers_index_offsets[-1][0] < 0) or
-                        (self.impropers_index_offsets[-1][1] < 0) or
-                        (self.impropers_index_offsets[-1][2] < 0) or
-                        (self.impropers_index_offsets[-1][3] < 0)):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n')
-                del(argv[i:i + 10])
-            elif (argv[i].lower() == '-monomer-name'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a string\n')
-                self.name_monomer = argv[i + 1]
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-sequence'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-                try:
-                    f = open(argv[i + 1], "r")
-                except IOError:
-                    raise InputError(
-                        'Error: file ' + argv[i + 1] + ' could not be opened for reading\n')
-                self.name_sequence = []
-                for line_orig in f:
-                    line = line_orig.strip()
-                    ic = line.find('#')
-                    if ic != -1:
-                        line = line[:ic]
-                    else:
-                        line = line.strip()
-                    if len(line) > 0:
-                        self.name_sequence.append(line)
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-cuts'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-                try:
-                    f = open(argv[i + 1], "r")
-                except IOError:
-                    raise InputError(
-                        'Error: file ' + argv[i + 1] + ' could not be opened for reading\n')
-                self.name_sequence = []
-                for line_orig in f:
-                    line = line_orig.strip()
-                    ic = line.find('#')
-                    if ic != -1:
-                        line = line[:ic]
-                    else:
-                        line = line.strip()
-                    if len(line) > 0:
-                        try:
-                            self.cuts.append(int(line))
-                        except ValueError:
-                            raise InputError(
-                                'Error: file ' + argv[i + 1] + ' should contain only nonnegative integers.\n')
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-polymer-name'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a string\n')
-                self.name_polymer = argv[i + 1]
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-inherits'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a string\n')
-                self.inherits = argv[i + 1]
-                if self.inherits.find('inherits ') == 0:
-                    self.inherits = ' ' + self.inherits
-                else:
-                    self.inherits = ' inherits ' + self.inherits
-                if self.name_polymer == '':
-                    self.name_polymer = 'Polymer'  # supply a default name
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-header'):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a string (usually in quotes)\n')
-                self.header = argv[i + 1]
-                del(argv[i:i + 2])
-            elif argv[i].lower() == '-axis':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed ' +
-                                     'by 3 numbers separated by commas (no spaces)\n')
-                self.direction_orig = list(map(float, argv[i + 1].split(',')))
-                del(argv[i:i + 2])
-            elif argv[i].lower() == '-circular':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' +
-                                     '       ("yes", "no", or "connected")\n')
-                if argv[i + 1].lower() == 'yes':
-                    self.connect_ends = True
-                    self.is_circular = True
-                elif argv[i + 1].lower() == 'connected':
-                    self.connect_ends = True
-                    self.is_circular = False
-                elif argv[i + 1].lower() == 'no':
-                    self.connect_ends = False
-                    self.is_circular = False
-                else:
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' +
-                                     '       ("yes", "no", or "connected")\n')
-                del(argv[i:i + 2])
-            elif argv[i].lower() == '-helix':
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a number (angle in degrees)\n')
-                self.delta_phi = float(argv[i + 1])
-                del(argv[i:i + 2])
-            elif (argv[i].lower() == '-dir-indices'):
-                if i + 2 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by two integers\n')
-                self.dir_index_offsets = (int(argv[i + 1]), int(argv[i + 2]))
-                if self.dir_index_offsets[0] == self.dir_index_offsets[1]:
-                    raise InputError(
-                        'Error: The two numbers following ' + argv[i] + ' must not be equal.\n')
-                del(argv[i:i + 3])
-            elif (argv[i].lower() == '-box'):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed ' +
-                                     'by 3 numbers separated by commas (no spaces)\n')
-                self.box_padding = list(map(float, argv[i + 1].split(',')))
-                if len(self.box_padding) == 1:
-                    self.box_padding = self.box_padding * 3
-                del(argv[i:i + 2])
-
-            # elif ((argv[i][0] == '-') and (__name__ == '__main__')):
-            #
-            #    raise InputError('Error('+g_program_name+'):\n'+\
-            #        'Unrecogized command line argument \"'+argv[i]+\
-            #        '\"\n\n'+\
-            #        __doc__)
-            else:
-                i += 1
-
-        for b in range(0, len(self.bonds_type)):
-            if len(self.bonds_type) > 1:
-                self.bonds_name.append('genpoly' + str(b + 1) + '_')
-            else:
-                self.bonds_name.append('genpoly')
-        for b in range(0, len(self.angles_type)):
-            if len(self.angles_type) > 1:
-                self.angles_name.append('genpoly' + str(b + 1) + '_')
-            else:
-                self.angles_name.append('genpoly')
-        for b in range(0, len(self.dihedrals_type)):
-            if len(self.dihedrals_type) > 1:
-                self.dihedrals_name.append('genpoly' + str(b + 1) + '_')
-            else:
-                self.dihedrals_name.append('genpoly')
-        for b in range(0, len(self.impropers_type)):
-            if len(self.impropers_type) > 1:
-                self.impropers_name.append('genpoly' + str(b + 1) + '_')
-            else:
-                self.impropers_name.append('genpoly')
-
-
-class WrapPeriodic(object):
-    """ Wrap() calculates the remainder of i % N.
-        It turns out to be convenient to do this multiple times and later
-        query whether i/N != 0 in any of them once (by checking bounds_err).
-
-    """
-    bounds_err = False
-
-    @classmethod
-    def Wrap(obj, i, N):
-        if i // N != 0:
-            obj.bounds_err = True
-        return i % N
-
-    def WrapF(obj, x, L):
-        i = floor(x / L)
-        if i != 0:
-            obj.bounds_err = True
-        return x - i * L
-
-
-class GenPoly(object):
-    """
-        Read coordinates from a file, and generate a list of \"new\" commands
-        in moltemplate format with the position of each monomer located
-        at these positions, oriented appropriately, with bonds (and angles,
-        dihedrals, etc...) connecting successive monomers together.
-        By default (if settings.cuts==False) only a single polymer is created.
-        However this class can create multiple polymers of different lengths.
-        The list of coordinates for each polymer are saved separately within
-        the "self.coords_multi" member.
-
-    """
-
-    def __init__(self):
-        self.settings = GPSettings()
-        self.coords_multi = []  # a list-of-list-of-lists of numbers Nxnx3
-        self.direction_vects = []
-        self.box_bounds_min = [0.0, 0.0, 0.0]
-        self.box_bounds_max = [0.0, 0.0, 0.0]
-        self.N = 0
-
-    def ParseArgs(self, argv):
-        # The command above will remove arguments from argv which are
-        # understood by GPSettings.ParseArgs(argv).  
-        # The remaining arguments will be handled below.
-        self.settings.ParseArgs(argv)
-
-    def ReadCoords(self, infile):
-        coords = []
-        lines = infile.readlines()
-        for i in range(0, len(lines)):
-            tokens = lines[i].strip().split()
-            if (len(tokens) == 3):
-                coords.append(list(map(float, tokens)))
-
-        self.N = len(coords)
-        if self.N < 2:
-            raise InputError(
-                "Error: Coordinate file must have at least 2 positions.\n")
-        # Now generate self.settings.name_sequence:
-        if len(self.settings.name_sequence) != self.N:
-            self.settings.name_sequence = [self.settings.name_monomer] * self.N
-
-        self.settings.cuts.append(self.N + 1)
-        self.settings.cuts.sort()
-        i = 0
-        for j in self.settings.cuts:
-            self.coords_multi.append(coords[i:j])
-            i = j
-
-    def ChooseDirections(self, coords):
-        """
-        Calculate the direction each monomer subunit should be pointing at:
-
-        """
-
-        self.N = len(coords)
-        self.direction_vects = [[0.0, 0.0, 0.0] for i in range(0, self.N + 1)]
-
-        if self.settings.is_circular:
-            for i in range(0, self.N):
-                # By default, the direction that monomer "i" is pointing is
-                # determined by the position of the monomers before and after it
-                # (at index i-1, and i+1).  More generally, we allow the user
-                # to choose what these offsets are ("dir_index_offsets[")
-                ia = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[0],
-                                       self.N)
-                ib = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[1],
-                                       self.N)
-                for d in range(0, 3):
-                    self.direction_vects[i][d] = coords[
-                        ib][d] - coords[ia][d]
-        else:
-            for i in range(1, self.N - 1):
-                for d in range(0, 3):
-                    self.direction_vects[i][d] = coords[
-                        i + self.settings.dir_index_offsets[1]][d] - coords[
-                            i + self.settings.dir_index_offsets[0]][d]
-
-            for d in range(0, 3):
-                self.direction_vects[0][d] = coords[1][d] - coords[0][d]
-                self.direction_vects[
-                    self.N - 1][d] = coords[self.N - 1][d] - coords[self.N - 2][d]
-
-        # Optional: normalize the direction vectors
-
-        for i in range(0, self.N):
-            direction_len = 0.0
-            for d in range(0, 3):
-                direction_len += (self.direction_vects[i][d])**2
-            direction_len = sqrt(direction_len)
-            for d in range(0, 3):
-                self.direction_vects[i][d] /= direction_len
-
-        # Special case:  self.direction_vects[-1] is the direction that the original monomer
-        # in "monomer.lt" was pointing.  (By default, 1,0,0 <--> the "x"
-        # direction)
-
-        self.direction_vects[-1] = self.settings.direction_orig
-
-    def WriteLTFile(self, outfile):
-        """ Write an moltemplate (.lt) file containing the definition of
-        this polymer object.  (If multiple polymer objects were requested by
-        the user (using the -cuts argument), then their definitions will
-        appear nested within this object, and each of them will be
-        instantiated once when the parent object is instantiated.)
-
-        """
-
-        outfile.write(self.settings.header + "\n\n\n")
-        if len(self.coords_multi) == 1:
-            self.WritePolymer(outfile,
-                              self.settings.name_polymer +
-                              self.settings.inherits,
-                              self.coords_multi[0])
-        else:
-            if self.settings.name_polymer != '':
-                outfile.write(self.settings.name_polymer + " {\n\n")
-            outfile.write('# Definitions of individual polymers to follow\n\n')
-            for i in range(0, len(self.coords_multi)):
-                self.WritePolymer(outfile,
-                                  self.settings.name_polymer + '_sub' + str(i + 1) +
-                                  self.settings.inherits,
-                                  self.coords_multi[i])
-            outfile.write('\n\n'
-                          '# Now instantiate all the polymers (once each)\n\n')
-
-            for i in range(0, len(self.coords_multi)):
-                outfile.write('polymers[' + str(i) + '] = new ' +
-                              self.settings.name_polymer + '_sub' + str(i + 1) + '\n')
-
-            if self.settings.name_polymer != '':
-                outfile.write('\n\n'
-                              '}  # ' + self.settings.name_polymer + '\n\n')
-
-        if self.settings.box_padding != None:
-            for i in range(0, len(self.coords_multi)):
-                # calculate the box big enough to collectively enclose
-                # all of the coordinates (even multiple coordinate sets)
-                self.CalcBoxBoundaries(self.coords_multi[i])
-            self.WriteBoxBoundaries(outfile)
-
-    def WritePolymer(self,
-                     outfile,
-                     name_polymer,
-                     coords):
-        """ Write a single polymer object to a file.
-            This function is invoked by WriteLTFile()
-
-        """
-        self.ChooseDirections(coords)
-
-        if name_polymer != '':
-            outfile.write(name_polymer + ' {\n'
-                          '\n\n\n'
-                          'create_var {$mol}\n'
-                          '# The line above forces all monomer subunits to share the same molecule-ID\n'
-                          '# (Note: Setting the molecule-ID number is optional and is usually ignored.)\n\n\n\n')
-
-        outfile.write("""
-# ------------ List of Monomers: ------------
-#
-# (Note: move(), rot(), and rotvv() commands control the position
-#  of each monomer.  (See the moltemplate manual for an explanation
-#  of what they do.)  Commands enclosed in push() are cumulative
-#  and remain in effect until removed by pop().)
-
-
-
-"""
-                      )
-
-        outfile.write("push(move(0,0,0))\n")
-
-        for i in range(0, self.N):
-            #im1 = i-1
-            # if im1 < 0 or self.settings.connect_ends:
-            #    if im1 < 0:
-            #        im1 += self.N
-            outfile.write("pop()\n")
-            outfile.write("push(rotvv(" +
-                          str(self.direction_vects[i - 1][0]) + "," +
-                          str(self.direction_vects[i - 1][1]) + "," +
-                          str(self.direction_vects[i - 1][2]) + "," +
-                          str(self.direction_vects[i][0]) + "," +
-                          str(self.direction_vects[i][1]) + "," +
-                          str(self.direction_vects[i][2]) + "))\n")
-            # Recall that self.direction_vects[-1] =
-            # self.settings.direction_orig  (usually 1,0,0)
-            outfile.write("push(move(" +
-                          str(coords[i][0]) + "," +
-                          str(coords[i][1]) + "," +
-                          str(coords[i][2]) + "))\n")
-
-            outfile.write("mon[" + str(i) + "] = new " +
-                          self.settings.name_sequence[i] +
-                          ".rot(" + str(self.settings.delta_phi * i) + ",1,0,0)\n")
-
-        assert(len(self.settings.bonds_name) ==
-               len(self.settings.bonds_type) ==
-               len(self.settings.bonds_atoms) ==
-               len(self.settings.bonds_index_offsets))
-        if len(self.settings.bonds_type) > 0:
-            outfile.write("\n"
-                          "\n"
-                          "write(\"Data Bonds\") {\n")
-        WrapPeriodic.bounds_err = False
-        for i in range(0, self.N):
-            test = False
-            for b in range(0, len(self.settings.bonds_type)):
-                I = i + self.settings.bonds_index_offsets[b][0]
-                J = i + self.settings.bonds_index_offsets[b][1]
-                I = WrapPeriodic.Wrap(I, self.N)
-                J = WrapPeriodic.Wrap(J, self.N)
-                if WrapPeriodic.bounds_err:
-                    WrapPeriodic.bounds_err = False
-                    if not self.settings.connect_ends:
-                        continue
-                outfile.write(
-                    "  $bond:" + self.settings.bonds_name[b] + str(i + 1))
-                if len(self.settings.bonds_type) > 1:
-                    outfile.write("_" + str(b + 1))
-                outfile.write(" @bond:" + self.settings.bonds_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms[
-                              b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms[b][1] + "\n")
-        if len(self.settings.bonds_type) > 0:
-            outfile.write("}  # write(\"Data Bonds\") {...\n\n\n")
-
-        assert(len(self.settings.angles_name) ==
-               len(self.settings.angles_type) ==
-               len(self.settings.angles_atoms) ==
-               len(self.settings.angles_index_offsets))
-        if len(self.settings.angles_type) > 0:
-            outfile.write("\n"
-                          "\n"
-                          "write(\"Data Angles\") {\n")
-        for i in range(0, self.N):
-            for b in range(0, len(self.settings.angles_type)):
-                I = i + self.settings.angles_index_offsets[b][0]
-                J = i + self.settings.angles_index_offsets[b][1]
-                K = i + self.settings.angles_index_offsets[b][2]
-                I = WrapPeriodic.Wrap(I, self.N)
-                J = WrapPeriodic.Wrap(J, self.N)
-                K = WrapPeriodic.Wrap(K, self.N)
-                if WrapPeriodic.bounds_err:
-                    WrapPeriodic.bounds_err = False
-                    if not self.settings.connect_ends:
-                        continue
-                outfile.write(
-                    "  $angle:" + self.settings.angles_name[b] + str(i + 1))
-                if len(self.settings.angles_type) > 1:
-                    outfile.write("_" + str(b + 1))
-                outfile.write(" @angle:" + self.settings.angles_type[b] +
-                              " $atom:mon[" + str(I) + "]/" + self.settings.angles_atoms[b][0] +
-                              " $atom:mon[" + str(J) + "]/" + self.settings.angles_atoms[b][1] +
-                              " $atom:mon[" + str(K) + "]/" + self.settings.angles_atoms[b][2] +
-                              "\n")
-        if len(self.settings.angles_type) > 0:
-            outfile.write("}  # write(\"Data Angles\") {...\n\n\n")
-
-        assert(len(self.settings.dihedrals_name) ==
-               len(self.settings.dihedrals_type) ==
-               len(self.settings.dihedrals_atoms) ==
-               len(self.settings.dihedrals_index_offsets))
-        if len(self.settings.dihedrals_type) > 0:
-            outfile.write("\n"
-                          "\n"
-                          "write(\"Data Dihedrals\") {\n")
-        for i in range(0, self.N):
-            for b in range(0, len(self.settings.dihedrals_type)):
-                I = i + self.settings.dihedrals_index_offsets[b][0]
-                J = i + self.settings.dihedrals_index_offsets[b][1]
-                K = i + self.settings.dihedrals_index_offsets[b][2]
-                L = i + self.settings.dihedrals_index_offsets[b][3]
-                I = WrapPeriodic.Wrap(I, self.N)
-                J = WrapPeriodic.Wrap(J, self.N)
-                K = WrapPeriodic.Wrap(K, self.N)
-                L = WrapPeriodic.Wrap(L, self.N)
-                if WrapPeriodic.bounds_err:
-                    WrapPeriodic.bounds_err = False
-                    if not self.settings.connect_ends:
-                        continue
-                outfile.write("  $dihedral:" +
-                              self.settings.dihedrals_name[b] + str(i + 1))
-                if len(self.settings.dihedrals_type) > 1:
-                    outfile.write("_" + str(b + 1))
-                outfile.write(" @dihedral:" + self.settings.dihedrals_type[b] +
-                              " $atom:mon[" + str(I) + "]/" + self.settings.dihedrals_atoms[b][0] +
-                              " $atom:mon[" + str(J) + "]/" + self.settings.dihedrals_atoms[b][1] +
-                              " $atom:mon[" + str(K) + "]/" + self.settings.dihedrals_atoms[b][2] +
-                              " $atom:mon[" + str(L) + "]/" + self.settings.dihedrals_atoms[b][3] +
-                              "\n")
-        if len(self.settings.dihedrals_type) > 0:
-            outfile.write("}  # write(\"Data Dihedrals\") {...\n\n\n")
-
-        assert(len(self.settings.impropers_name) ==
-               len(self.settings.impropers_type) ==
-               len(self.settings.impropers_atoms) ==
-               len(self.settings.impropers_index_offsets))
-        if len(self.settings.impropers_type) > 0:
-            outfile.write("\n"
-                          "\n"
-                          "write(\"Data Impropers\") {\n")
-        for i in range(0, self.N):
-            for b in range(0, len(self.settings.impropers_type)):
-                I = i + self.settings.impropers_index_offsets[b][0]
-                J = i + self.settings.impropers_index_offsets[b][1]
-                K = i + self.settings.impropers_index_offsets[b][2]
-                L = i + self.settings.impropers_index_offsets[b][3]
-                I = WrapPeriodic.Wrap(I, self.N)
-                J = WrapPeriodic.Wrap(J, self.N)
-                K = WrapPeriodic.Wrap(K, self.N)
-                L = WrapPeriodic.Wrap(L, self.N)
-                if WrapPeriodic.bounds_err:
-                    WrapPeriodic.bounds_err = False
-                    if not self.settings.connect_ends:
-                        continue
-                outfile.write("  $improper:" +
-                              self.settings.impropers_name[b] + str(i + 1))
-                if len(self.settings.impropers_type) > 1:
-                    outfile.write("_" + str(b + 1))
-                outfile.write(" @improper:" + self.settings.impropers_type[b] +
-                              " $atom:mon[" + str(I) + "]/" + self.settings.impropers_atoms[b][0] +
-                              " $atom:mon[" + str(J) + "]/" + self.settings.impropers_atoms[b][1] +
-                              " $atom:mon[" + str(K) + "]/" + self.settings.impropers_atoms[b][2] +
-                              " $atom:mon[" + str(L) + "]/" + self.settings.impropers_atoms[b][3] +
-                              "\n")
-        if len(self.settings.impropers_type) > 0:
-            outfile.write("}  # write(\"Data Impropers\") {...\n\n\n")
-
-        if name_polymer != '':
-            outfile.write("}  # " + name_polymer + "\n\n\n\n")
-
-    def CalcBoxBoundaries(self, coords):
-        N = len(coords)
-        for i in range(0, N):
-            for d in range(0, 3):
-                if not self.box_bounds_min:
-                    assert(not self.box_bounds_max)
-                    self.box_bounds_min = [xd for xd in coords[i]]
-                    self.box_bounds_max = [xd for xd in coords[i]]
-                else:
-                    if coords[i][d] > self.box_bounds_max[d]:
-                        self.box_bounds_max[d] = coords[i][d]
-                    if coords[i][d] < self.box_bounds_min[d]:
-                        self.box_bounds_min[d] = coords[i][d]
-
-    def WriteBoxBoundaries(self, outfile):
-        for d in range(0, 3):
-            self.box_bounds_min[d] -= self.settings.box_padding[d]
-            self.box_bounds_max[d] += self.settings.box_padding[d]
-        outfile.write("\n# ---------------- simulation box -----------------\n"
-            
-                      "# Now define a box big enough to hold a polymer with this (initial) shape\n"
-                      "\n\n"
-                      "write_once(\"Data Boundary\") {\n"
-                      + str(self.box_bounds_min[0]) + "  " +
-                      str(self.box_bounds_max[0]) + " xlo xhi\n"
-                      + str(self.box_bounds_min[1]) + "  " +
-                      str(self.box_bounds_max[1]) + " ylo yhi\n"
-                      + str(self.box_bounds_min[2]) + "  " +
-                      str(self.box_bounds_max[2]) + " zlo zhi\n"
-                      "}\n\n\n")
-
-
-def main():
-    try:
-        g_program_name = __file__.split('/')[-1]
-        g_version_str = '0.0.5'
-        g_date_str = '2017-4-14'
-        sys.stderr.write(g_program_name + ' v' +
-                         g_version_str + ' ' + g_date_str + '\n')
-        argv = [arg for arg in sys.argv]
-        infile = sys.stdin
-        outfile = sys.stdout
-        genpoly = GenPoly()
-        genpoly.ParseArgs(argv)
-        # Any remain arguments?
-        if len(argv) > 1:
-            raise InputError('Error(' + g_program_name + '):\n' +
-                             'Unrecogized command line argument \"' + argv[1] +
-                             '\"\n\n' +
-                             g_usage_msg)
-        genpoly.ReadCoords(infile)
-        genpoly.WriteLTFile(outfile)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py
deleted file mode 100755
index 2fa20b0d05..0000000000
--- a/tools/moltemplate/moltemplate/ltemplify.py
+++ /dev/null
@@ -1,3590 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-"""
-ltemplify.py
-
-The "ltemplify.py" script can be used to convert existing LAMMPS
-input script and data files into a single .lt file
-(which includes both topology and force-field information
- for a single molecule in your system).
-
-Example:
-
-   ltemplify.py -name Mol file.in file.data > mol.lt
-
-This creates a template for a new type of molecule (named "Mol"),
-consisting of all the atoms in the lammps files you included,
-and saves this data in a single ttree file ("mol.lt").
-This file can be used with moltemplate (ttree) to
-define large systems containing this molecule.
-
-"""
-
-import sys
-try:
-    from .ttree_lex import *
-    from .lttree_styles import *
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import *
-    from lttree_styles import *
-
-g_program_name = __file__.split('/')[-1]  # = 'ltemplify.py'
-g_version_str = '0.54.0'
-g_date_str = '2017-10-03'
-
-def Intify(s):
-    if s.isdigit():
-        return int(s)
-    elif s[0:2] == 'id':
-        return int(s[2:])
-    elif s[0:4] == 'type':
-        return int(s[4:])
-    else:
-        return s
-
-
-def IsNumber(s):
-    try:
-        float(s)
-        return True
-    except (ValueError, TypeError):
-        return False
-
-
-def StringToInterval(sel_str, slice_delim='*'):
-    # Split a string into 1-3 tokens using the slice_delim and convert to int.
-    # What a mess. I should rewrite this function
-
-    i_slice = sel_str.find(slice_delim)
-
-    if i_slice == -1:
-        a = sel_str
-        b = sel_str
-        c = ''
-    else:
-        a = sel_str[:i_slice]
-        bc = sel_str[i_slice + len(slice_delim):]
-        b = ''
-        c = ''
-        i_slice = bc.find(slice_delim)
-        if i_slice == -1:
-            b = bc
-            c = ''
-        else:
-            b = bc[:i_slice]
-            c = bc[i_slice + len(slice_delim):]
-
-    if a == '':
-        a = None
-    elif a.isdigit():
-        a = int(a)
-    else:
-        raise InputError('Error: invalid selection string \"' +
-                         sel_str + '\"\n')
-
-    if b == '':
-        b = None
-    elif b.isdigit():
-        b = int(b)
-    else:
-        raise InputError('Error: invalid selection string \"' +
-                         sel_str + '\"\n')
-
-    if c == '':
-        c = None
-    elif c.isdigit():
-        c = int(c)
-    else:
-        raise InputError('Error: invalid selection string \"' +
-                         sel_str + '\"\n')
-
-    if c == None:
-        return (a, b)
-    else:
-        return (a, b, c)
-
-
-# Selections are simply lists of 2-tuples (pairs)
-
-def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '):
-    """
-    This function converts a string such as "1*4 6 9*12 50*70*10" into
-    a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)]
-    In general, the of intervals has the form:
-       [(a1,b1), (a2,b2), (a3,b3), ... ]
-
-    An atom is considered to belong to this selection
-    if it happens to lie within the closed interval [a,b]
-    for any pair of a,b values in the list of intervals.
-    If for a given pair a,b, either a or b is "None", then that a or b
-    value is not used to disqualify membership in the interval.
-    (Similar to -infinity or +infinity.  In other words if a is set to None,
-     then to belong to the interval it is enough to be less than b.)
-
-    """
-    selection_list = []
-    # tokens = sel_str.split(or_delim) <-- Not what we want when
-    # len(or_delim)>1
-    tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False)
-    for token in tokens:
-        token = token.strip()
-        interval = StringToInterval(token, slice_delim)
-
-        if len(interval) == 2:
-            # Normally, "interval" should be a tuple containing 2 entries
-            selection_list.append(interval)
-        else:
-            assert(len(interval) == 3)
-            # Handle 1000:2000:10 notation
-            # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000)
-            a = interval[0]
-            b = interval[1]
-            incr = interval[2]
-            i = a
-            while i <= b:
-                selection_list.append((i, i))
-                i += incr
-
-    return selection_list
-
-
-def IntervalListToMinMax(interval_list):
-    min_a = None
-    max_b = None
-    for (a, b) in interval_list:
-        if ((not (type(a) is int)) or (not (type(b) is int))):
-            return None, None  # only integer min/max makes sense. otherwise skip
-
-        if (min_a == None) or (a < min_a):
-            min_a = a
-        if (max_b == None) or (b > max_b):
-            max_b = b
-    return min_a, max_b
-
-
-def MergeIntervals(interval_list):
-    """
-    A crude simple function that merges consecutive intervals in the list
-    whenever they overlap.  (This function does not bother to compare
-    non-consecutive entries in the interval_list.)
-
-    """
-    i = 1
-    while i < len(interval_list):
-        if ((interval_list[i - 1][1] == None) or
-                (interval_list[i - 1][1] + 1 >= interval_list[i][0])):
-            interval_list[i - 1] = (interval_list[i - 1]
-                                    [0], interval_list[i][1])
-            del interval_list[i]
-        else:
-            i += 1
-
-
-def BelongsToSel(i, sel):
-    if (i == None) or (sel == None) or (len(sel) == 0):
-        # If the user has not specified a selection for this category,
-        # then by default all objects are accepted
-        return True
-
-    elif (type(i) is str):
-        if i.isdigit():
-            i = int(i)
-        else:
-            return True
-
-    belongs = False
-    for interval in sel:
-        assert(len(interval) == 2)
-        if interval[0]:
-            if i >= interval[0]:
-                if (interval[1] == None) or (i <= interval[1]):
-                    belongs = True
-                    break
-        elif interval[1]:
-            if i <= interval[1]:
-                belongs = True
-                break
-        else:
-            # In that case, the user entered something like "*"
-            # which covers all possible numbers
-            belongs = True
-            break
-
-    return belongs
-
-
-def main():
-    try:
-        sys.stderr.write(g_program_name + ' v' +
-                         g_version_str + ' ' + g_date_str + '\n')
-
-        non_empty_output = False
-        no_warnings = True
-        indent = 2
-        cindent = 0
-        atomid_selection = []
-        atomtype_selection = []
-        molid_selection = []
-        mol_name = ''
-
-        min_sel_atomid = None
-        min_sel_atomtype = None
-        min_sel_bondid = None
-        min_sel_bondtype = None
-        min_sel_angleid = None
-        min_sel_angletype = None
-        min_sel_dihedralid = None
-        min_sel_dihedraltype = None
-        min_sel_improperid = None
-        min_sel_impropertype = None
-
-        max_sel_atomid = None
-        max_sel_atomtype = None
-        max_sel_bondid = None
-        max_sel_bondtype = None
-        max_sel_angleid = None
-        max_sel_angletype = None
-        max_sel_dihedralid = None
-        max_sel_dihedraltype = None
-        max_sel_improperid = None
-        max_sel_impropertype = None
-
-        needed_atomids = set([])
-        needed_atomtypes = set([])
-        needed_molids = set([])
-        needed_bondids = set([])
-        needed_bondtypes = set([])
-        needed_angleids = set([])
-        needed_angletypes = set([])
-        needed_dihedralids = set([])
-        needed_dihedraltypes = set([])
-        needed_improperids = set([])
-        needed_impropertypes = set([])
-
-        min_needed_atomtype = None
-        max_needed_atomtype = None
-        min_needed_bondtype = None
-        max_needed_bondtype = None
-        min_needed_angletype = None
-        max_needed_angletype = None
-        min_needed_dihedraltype = None
-        max_needed_dihedraltype = None
-        min_needed_impropertype = None
-        max_needed_impropertype = None
-
-        min_needed_atomid = None
-        max_needed_atomid = None
-        min_needed_molid = None
-        max_needed_molid = None
-        min_needed_bondid = None
-        max_needed_bondid = None
-        min_needed_angleid = None
-        max_needed_angleid = None
-        min_needed_dihedralid = None
-        max_needed_dihedralid = None
-        min_needed_improperid = None
-        max_needed_improperid = None
-
-        # To process the selections, we need to know the atom style:
-        atom_style_undefined = True
-
-        i_atomid = None
-        i_atomtype = None
-        i_molid = None
-        i_x = None
-        i_y = None
-        i_z = None
-
-        l_in_init = []
-        l_in_settings = []
-        l_in_masses = []
-        l_in_pair_coeffs = []
-        l_in_bond_coeffs = []
-        l_in_angle_coeffs = []
-        l_in_dihedral_coeffs = []
-        l_in_improper_coeffs = []
-        l_in_group = []
-        l_in_set = []
-        l_in_set_static = []
-        l_in_fix_shake = []
-        l_in_fix_rigid = []
-        l_in_fix_poems = []
-        l_in_fix_qeq = []
-        l_in_fix_qmmm = []
-        l_data_masses = []
-        l_data_bond_coeffs = []
-        l_data_angle_coeffs = []
-        l_data_dihedral_coeffs = []
-        l_data_improper_coeffs = []
-        l_data_pair_coeffs = []
-        l_data_pairij_coeffs = []
-        l_data_atoms = []
-        l_data_velocities = []
-        l_data_bonds = []
-        l_data_angles = []
-        l_data_dihedrals = []
-        l_data_impropers = []
-
-        # class2 force fields
-        # l_in_bondbond_coeffs = []   <--not needed, included in l_in_angle_coeff
-        # l_in_bondangle_coeffs = []   <--not needed, included in l_in_angle_coeff
-        # l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff
-        # l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff
-        # l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff
-        # l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff
-        # l_in_bondbond13_coeffs = []  <--not needed, included in l_in_dihedral_coeff
-        # l_in_angleangle_coeffs = []  <--not needed, included in
-        # l_in_improper_coeff
-        l_data_bondbond_coeffs = []
-        l_data_bondangle_coeffs = []
-        l_data_middlebondtorsion_coeffs = []
-        l_data_endbondtorsion_coeffs = []
-        l_data_angletorsion_coeffs = []
-        l_data_angleangletorsion_coeffs = []
-        l_data_bondbond13_coeffs = []
-        l_data_angleangle_coeffs = []
-
-        # non-point-like particles:
-        l_data_ellipsoids = []
-        l_data_lines = []
-        l_data_triangles = []
-
-        # automatic generation of bonded interactions by type:
-        l_data_angles_by_type = []
-        l_data_dihedrals_by_type = []
-        l_data_impropers_by_type = []
-
-        atoms_already_read = False
-        some_pair_coeffs_read = False
-        complained_atom_style_mismatch = False
-        infer_types_from_comments = False
-        remove_coeffs_from_data_file = True
-
-        argv = [arg for arg in sys.argv]
-
-        i = 1
-
-        while i < len(argv):
-
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-
-            if argv[i] == '-columns':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted\n'
-                                     '       string which contains a space-delimited list of the names of\n'
-                                     '       of columns in the \"Atoms\" section of the LAMMPS data file.\n'
-                                     '       If the list contains the symbols:\n'
-                                     '    \"atom-ID\" or \"atomid\", they are interpreted\n'
-                                     '       as unique atom ID numbers, and columns named\n'
-                                     '    \"atom-type\" or \"atomtype\" are interpreted\n'
-                                     '       as atom types.  Finally, columns named\n'
-                                     '    \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n'
-                                     '       are interpreted as unique molecule id numbers.\n'
-                                     'Example:\n'
-                                     '    ' +
-                                     argv[
-                                         i] + ' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n'
-                                     '       defines a custom atom_style containing the properties\n'
-                                     '            atom-ID atom-type q polarizability molecule-ID x y z\n'
-                                     '    Make sure you enclose the entire list in quotes.\n')
-                column_names = argv[i + 1].strip('\"\'').strip().split()
-                del argv[i:i + 2]
-
-            elif (argv[i] == '-ignore-comments'):
-                infer_types_from_comments = False
-                del argv[i:i + 1]
-
-            elif (argv[i] == '-infer-comments'):
-                infer_types_from_comments = True
-                del argv[i:i + 1]
-
-            elif ((argv[i] == '-name') or
-                  (argv[i] == '-molname') or
-                  (argv[i] == '-molecule-name') or
-                  (argv[i] == '-molecule_name')):
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a a molecule type name.\n')
-                cindent = 2
-                indent += cindent
-                mol_name = argv[i + 1]
-                del argv[i:i + 2]
-
-            elif ((argv[i].lower() == '-atomstyle') or
-                  (argv[i].lower() == '-atom_style') or
-                  (argv[i].lower() == '-atom-style')):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n'
-                                     '       (or single quoted string which includes a space-separated\n'
-                                     '       list of column names).\n')
-                atom_style_undefined = False
-                column_names = AtomStyle2ColNames(argv[i + 1])
-                if (argv[i + 1].strip().split()[0] in g_style_map):
-                    l_in_init.append((' ' * indent) +
-                                     'atom_style ' + argv[i + 1] + '\n')
-                sys.stderr.write('\n    \"Atoms\" column format:\n')
-                sys.stderr.write('    ' + (' '.join(column_names)) + '\n')
-                i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(
-                    column_names)
-                # Which columns contain the coordinates?
-                ii_coords = ColNames2Coords(column_names)
-                assert(len(ii_coords) == 1)
-                i_x = ii_coords[0][0]
-                i_y = ii_coords[0][1]
-                i_z = ii_coords[0][2]
-
-                if i_molid:
-                    sys.stderr.write('      (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str(
-                        i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n')
-                else:
-                    sys.stderr.write('      (i_atomid=' + str(i_atomid + 1) +
-                                     ', i_atomtype=' + str(i_atomtype + 1) + ')\n')
-                del argv[i:i + 2]
-
-            elif ((argv[i].lower() == '-id') or
-                  #(argv[i].lower() == '-a') or
-                  #(argv[i].lower() == '-atoms') or
-                  (argv[i].lower() == '-atomid') or
-                  #(argv[i].lower() == '-atomids') or
-                  (argv[i].lower() == '-atom-id')
-                  #(argv[i].lower() == '-atom-ids') or
-                  #(argv[i].lower() == '-$atom') or
-                  #(argv[i].lower() == '-$atoms')
-                  ):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers\n'
-                                     '       (or strings).  These identify the group of atoms you want to\n'
-                                     '       to include in the template you are creating.\n')
-                atomid_selection += LammpsSelectToIntervals(argv[i + 1])
-                min_sel_atomid, max_sel_atomid = IntervalListToMinMax(
-                    atomid_selection)
-                del argv[i:i + 2]
-            elif ((argv[i].lower() == '-datacoeffs') or
-                  (argv[i].lower() == '-datacoeff') or
-                  (argv[i].lower() == '-Coeff') or
-                  (argv[i].lower() == '-Coeffs')):
-                remove_coeffs_from_data_file = False
-                del argv[i:i + 1]
-            elif ((argv[i].lower() == '-type') or
-                  #(argv[i].lower() == '-t') or
-                  (argv[i].lower() == '-atomtype') or
-                  (argv[i].lower() == '-atom-type')
-                  #(argv[i].lower() == '-atomtypes') or
-                  #(argv[i].lower() == '-atom-types') or
-                  #(argv[i].lower() == '-@atom') or
-                  #(argv[i].lower() == '-@atoms') or
-                  #(argv[i].lower() == '-@atomtype') or
-                  #(argv[i].lower() == '-@atomtypes')
-                  ):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n'
-                                     '       (or strings).  These identify the group of atom types you want to\n'
-                                     '       to include in the template you are creating.\n')
-                atomtype_selection += LammpsSelectToIntervals(argv[i + 1])
-                min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(
-                    atomtype_selection)
-                del argv[i:i + 2]
-            elif ((argv[i].lower() == '-mol') or
-                  #(argv[i].lower() == '-m') or
-                  (argv[i].lower() == '-molid') or
-                  #(argv[i].lower() == '-molids') or
-                  (argv[i].lower() == '-mol-id') or
-                  #(argv[i].lower() == '-mol-ids') or
-                  #(argv[i].lower() == '-molecule') or
-                  (argv[i].lower() == '-moleculeid') or
-                  (argv[i].lower() == '-molecule-id')
-                  #(argv[i].lower() == '-molecules') or
-                  #(argv[i].lower() == '-molecule-ids') or
-                  #(argv[i].lower() == '-$mol') or
-                  #(argv[i].lower() == '-$molecule')
-                  ):
-                if i + 1 >= len(argv):
-                    sys.stderr.write('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n'
-                                     '       (or strings).  These identify the group of molecules you want to\n'
-                                     '       include in the template you are creating.\n')
-                molid_selection += LammpsSelectToIntervals(argv[i + 1])
-                del argv[i:i + 2]
-            else:
-                i += 1
-
-        # We might need to parse the simulation boundary-box.
-        # If so, use these variables.  (None means uninitialized.)
-        boundary_xlo = None
-        boundary_xhi = None
-        boundary_ylo = None
-        boundary_yhi = None
-        boundary_zlo = None
-        boundary_zhi = None
-        boundary_xy = None
-        boundary_yz = None
-        boundary_xz = None
-
-        # atom type names
-        atomtypes_name2int = {}
-        atomtypes_int2name = {}
-        # atomids_name2int = {}  not needed
-        atomids_int2name = {}
-        atomids_by_type = {}
-
-        if atom_style_undefined:
-            # The default atom_style is "full"
-            column_names = AtomStyle2ColNames('full')
-            i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-            # Which columns contain the coordinates?
-            ii_coords = ColNames2Coords(column_names)
-            assert(len(ii_coords) == 1)
-            i_x = ii_coords[0][0]
-            i_y = ii_coords[0][1]
-            i_z = ii_coords[0][2]
-
-        #---------------------------------------------------------
-        #-- The remaining arguments are files that the user wants
-        #-- us to read and convert.  It is typical to have
-        #-- multiple input files, because LAMMPS users often
-        #-- store their force field parameters in either the LAMMPS
-        #-- data files and input script files, or both.
-        #-- We want to search all of the LAMMPS input files in
-        #-- order to make sure we extracted all the force field
-        #-- parameters (coeff commands).
-        #---------------------------------------------------------
-
-        for i_arg in range(1, len(argv)):
-            fname = argv[i_arg]
-            try:
-                lammps_file = open(fname, 'r')
-            except IOError:
-                raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n'
-                                 '       OR unable to open file:\n'
-                                 '\n'
-                                 '       \"' + fname + '\"\n'
-                                 '       for reading.\n'
-                                 '\n'
-                                 '       (If you were not trying to open a file with this name,\n'
-                                 '        then there is a problem in your argument list.)\n')
-
-            sys.stderr.write('reading file \"' + fname + '\"\n')
-
-            atomid2type = {}
-            atomid2mol = {}
-            data_file_header_names = set(['LAMMPS Description',
-                                          'Atoms', 'Masses', 'Velocities', 'Bonds',
-                                          'Angles', 'Dihedrals', 'Impropers',
-                                          'Pair Coeffs',
-                                          'Bond Coeffs', 'Angle Coeffs',
-                                          'Dihedral Coeffs', 'Improper Coeffs',
-                                          # class2 force fields:
-                                          'BondBond Coeffs', 'BondAngle Coeffs',
-                                          'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs',
-                                          'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs',
-                                          'BondBond13 Coeffs',
-                                          'AngleAngle Coeffs',
-                                          # non-point-like particles:
-                                          'Ellipsoids', 'Triangles', 'Lines',
-                                          # specifying bonded interactions by type:
-                                          'Angles By Type', 'Dihedrals By Type', 'Impropers By Type'
-                                          ])
-
-            lex = LineLex(lammps_file, fname)
-            lex.source_triggers = set(['include', 'import'])
-            # set up lex to accept most characters in file names:
-            lex.wordterminators = '(){}' + lex.whitespace
-            # set up lex to understand the "include" statement:
-            lex.source = 'include'
-            lex.escape = '\\'
-
-            while lex:
-                infile = lex.infile
-                lineno = lex.lineno
-                line = lex.ReadLine()
-                if (lex.infile != infile):
-                    infile = lex.infile
-                    lineno = lex.lineno
-
-                #sys.stderr.write('  processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n')
-
-                if line == '':
-                    break
-
-                tokens = line.strip().split()
-                if (len(tokens) > 0):
-                    if ((tokens[0] == 'atom_style') and
-                            atom_style_undefined):
-
-                        sys.stderr.write(
-                            '  Atom Style found. Processing: \"' + line.strip() + '\"\n')
-                        if atoms_already_read:
-                            raise InputError('Error: The file containing the \"atom_style\" command must\n'
-                                             '       come before the data file in the argument list.\n'
-                                             '       (The templify program needs to know the atom style before reading\n'
-                                             '       the data file.  Either change the order of arguments so that the\n'
-                                             '       LAMMPS input script file is processed before the data file, or use\n'
-                                             '       the \"-atom_style\" command line argument to specify the atom_style.)\n')
-
-                        column_names = AtomStyle2ColNames(line.split()[1])
-                        i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(
-                            column_names)
-                        # Which columns contain the coordinates?
-                        ii_coords = ColNames2Coords(column_names)
-                        assert(len(ii_coords) == 1)
-                        i_x = ii_coords[0][0]
-                        i_y = ii_coords[0][1]
-                        i_z = ii_coords[0][2]
-
-                        sys.stderr.write('\n    \"Atoms\" column format:\n')
-                        sys.stderr.write('    ' + (' '.join(column_names)) + '\n')
-                        if i_molid:
-                            sys.stderr.write('        (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str(
-                                i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n')
-                        else:
-                            sys.stderr.write(
-                                '        (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str(i_atomtype + 1) + ')\n\n')
-                        l_in_init.append((' ' * indent) + line.lstrip())
-
-                    elif (tokens[0] in set(['units',
-                                            'angle_style',
-                                            'bond_style',
-                                            'dihedral_style',
-                                            'improper_style',
-                                            'min_style',
-                                            'pair_style',
-                                            'pair_modify',
-                                            'special_bonds',
-                                            'kspace_style',
-                                            'kspace_modify'])):
-                        l_in_init.append((' ' * indent) + line.lstrip())
-
-                    # if (line.strip() == 'LAMMPS Description'):
-                    #    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    #    # skip over this section
-                    #    while lex:
-                    #        line = lex.ReadLine()
-                    #        if line.strip() in data_file_header_names:
-                    #            lex.push_raw_text(line) # <- Save line for later
-                    #            break
-
-                    elif (line.strip() == 'Atoms'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        atoms_already_read = True
-
-                        # Before attempting to read atomic coordinates, first find
-                        # the lattice vectors of the simulation's boundary box:
-                        #    Why do we care about the Simulation Boundary?
-                        # Some LAMMPS data files store atomic coordinates in a
-                        # complex format with 6 numbers, 3 floats, and 3 integers.
-                        # The 3 floats are x,y,z coordinates. Any additional numbers
-                        # following these are integers which tell LAMMPS which cell
-                        # the particle belongs to, (in case it has wandered out of
-                        # the original periodic boundary box). In order to find
-                        # the true location of the particle, we need to offset that
-                        # particle's position with the unit-cell lattice vectors:
-                        # avec, bvec, cvec  (or multiples thereof)
-                        # avec, bvec, cvec are the axis of the parallelepiped which
-                        # define the simulation's boundary. They are described here:
-                        # http://lammps.sandia.gov/doc/Section_howto.html#howto-12
-                        if ((boundary_xlo == None) or (boundary_xhi == None) or
-                                (boundary_ylo == None) or (boundary_yhi == None) or
-                                (boundary_zlo == None) or (boundary_zhi == None)):
-
-                            raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n'
-                                             '       place.  At the beginning of the file, you need to specify the box size:\n'
-                                             '       xlo xhi ylo yhi zlo zhi   (and xy xz yz if triclinic)\n'
-                                             '       These numbers should appear BEFORE the other sections in the data file\n'
-                                             '       (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n'
-                                             '\n'
-                                             '       Use this format (example):\n'
-                                             '       -100.0 100.0 xhi xlo\n'
-                                             '        0.0  200.0  yhi ylo\n'
-                                             '       -25.0 50.0   zhi zlo\n'
-                                             '\n'
-                                             'For details, see http://lammps.sandia.gov/doc/read_data.html\n'
-                                             '\n'
-                                             '       (NOTE: If the atom coordinates are NOT followed by integers, then\n'
-                                             '       these numbers are all ignored, however you must still specify\n'
-                                             '       xlo, xhi, ylo, yhi, zlo, zhi.  You can set them all to 0.0.)\n')
-
-                        if not (boundary_xy and boundary_yz and boundary_xz):
-                            # Then use a simple rectangular boundary box:
-                            avec = (boundary_xhi - boundary_xlo, 0.0, 0.0)
-                            bvec = (0.0, boundary_yhi - boundary_ylo, 0.0)
-                            cvec = (0.0, 0.0, boundary_zhi - boundary_zlo)
-                        else:
-                            # Triclinic geometry in LAMMPS is explained here:
-                            # http://lammps.sandia.gov/doc/Section_howto.html#howto-12
-                            # http://lammps.sandia.gov/doc/read_data.html
-                            avec = (boundary_xhi - boundary_xlo, 0.0, 0.0)
-                            bvec = (boundary_xy, boundary_yhi - boundary_ylo, 0.0)
-                            cvec = (boundary_xz, boundary_yz,
-                                    boundary_zhi - boundary_zlo)
-
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if ((len(tokens) <= i_atomid) or
-                                    (len(tokens) <= i_atomtype) or
-                                    ((i_molid != None) and
-                                     (len(tokens) <= i_molid))):
-                                    raise InputError('Error: The number of columns in the \"Atoms\" section does\n'
-                                                     '       not match the atom_style (see column name list above).\n')
-                                elif ((len(tokens) != len(column_names)) and
-                                      (len(tokens) != len(column_names) + 3) and
-                                      (not complained_atom_style_mismatch)):
-                                    complained_atom_style_mismatch = True
-                                    sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n'
-                                                     '         not match the atom_style (see column name list above).\n')
-                                    # this is not a very serious warning.
-                                    # no_warnings = False <--no need. commenting
-                                    # out
-
-                                atomid = Intify(tokens[i_atomid])
-                                atomtype = Intify(tokens[i_atomtype])
-
-                                molid = None
-                                if i_molid:
-                                    molid = Intify(tokens[i_molid])
-
-                                atomid2type[atomid] = atomtype
-                                if i_molid:
-                                    atomid2mol[atomid] = molid
-
-                                if (BelongsToSel(atomid, atomid_selection) and
-                                        BelongsToSel(atomtype, atomtype_selection) and
-                                        BelongsToSel(molid, molid_selection)):
-
-                                    tokens[i_atomid] = '$atom:id' + \
-                                        tokens[i_atomid]
-                                    #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
-                                    # fill atomtype_int2str[] with a default name (change later):
-                                    #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype]
-                                    atomtype_name = 'type' + tokens[i_atomtype]
-                                    atomtypes_int2name[atomtype] = atomtype_name
-                                    tokens[i_atomtype] = '@atom:' + atomtype_name
-
-                                    # Interpreting unit-cell counters
-                                    # If present, then unit-cell "flags" must be
-                                    # added to the x,y,z coordinates.
-                                    #
-                                    # For more details on unit-cell "flags", see:
-                                    # http://lammps.sandia.gov/doc/read_data.html
-                                    # "In the data file, atom lines (all lines or
-                                    #  none of them) can optionally list 3 trailing
-                                    #  integer values (nx,ny,nz), which are used to
-                                    #  initialize the atom’s image flags.
-                                    #  If nx,ny,nz values are not listed in the
-                                    #  data file, LAMMPS initializes them to 0.
-                                    #  Note that the image flags are immediately
-                                    #  updated if an atom’s coordinates need to
-                                    #  wrapped back into the simulation box."
-
-                                    if (len(tokens) == len(column_names) + 3):
-                                        nx = int(tokens[-3])
-                                        ny = int(tokens[-2])
-                                        nz = int(tokens[-1])
-                                        x = float(
-                                            tokens[i_x]) + nx * avec[0] + ny * bvec[0] + nz * cvec[0]
-                                        y = float(
-                                            tokens[i_y]) + nx * avec[1] + ny * bvec[1] + nz * cvec[1]
-                                        z = float(
-                                            tokens[i_z]) + nx * avec[2] + ny * bvec[2] + nz * cvec[2]
-                                        tokens[i_x] = str(x)
-                                        tokens[i_y] = str(y)
-                                        tokens[i_z] = str(z)
-                                        # Now get rid of them:
-                                        del tokens[-3:]
-
-                                    # I can't use atomids_int2name or atomtypes_int2name yet
-                                    # because they probably have not been defined yet.
-                                    # (Instead assign these names in a later pass.)
-
-                                    if i_molid:
-                                        tokens[i_molid] = '$mol:id' + \
-                                            tokens[i_molid]
-                                    l_data_atoms.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                    needed_atomids.add(atomid)
-
-                                    needed_atomtypes.add(atomtype)
-                                    # Not all atom_styles have molids.
-                                    # Check for this before adding.
-                                    if molid != None:
-                                        needed_molids.add(molid)
-
-                        for atomtype in needed_atomtypes:
-                            assert(type(atomtype) is int)
-                            if ((min_needed_atomtype == None) or
-                                    (min_needed_atomtype > atomtype)):
-                                min_needed_atomtype = atomtype
-                            if ((max_needed_atomtype == None) or
-                                    (max_needed_atomtype < atomtype)):
-                                max_needed_atomtype = atomtype
-
-                        for atomid in needed_atomids:
-                            assert(type(atomid) is int)
-                            if ((min_needed_atomid == None) or
-                                    (min_needed_atomid > atomid)):
-                                min_needed_atomid = atomid
-                            if ((max_needed_atomid == None) or
-                                    (max_needed_atomid < atomid)):
-                                max_needed_atomid = atomid
-                        for molid in needed_molids:
-                            assert(type(molid) is int)
-                            if ((min_needed_molid == None) or
-                                    (min_needed_molid > molid)):
-                                min_needed_molid = molid
-                            if ((max_needed_molid == None) or
-                                    (max_needed_molid < molid)):
-                                max_needed_molid = molid
-
-                    elif (line.strip() == 'Masses'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            # Read the next line of text but don't skip comments
-                            comment_char_backup = lex.commenters
-                            lex.commenters = ''
-                            line = lex.ReadLine()
-                            lex.commenters = comment_char_backup
-
-                            comment_text = ''
-                            ic = line.find('#')
-                            if ic != -1:
-                                line = line[:ic]
-                                comment_text = line[ic + 1:].strip()
-                            line = line.rstrip()
-
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                atomtype = Intify(tokens[0])
-                                atomtype_name = str(atomtype)
-
-                                if comment_text != '':
-                                    comment_tokens = comment_text.split()
-                                    # Assume the first word after the # is the atom
-                                    # type name
-                                    atomtype_name = comment_tokens[0]
-
-                                if BelongsToSel(atomtype, atomtype_selection):
-                                    #tokens[0] = '@atom:type'+tokens[0]
-                                    l_data_masses.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                    # infer atom type names from comment strings?
-                                    if infer_types_from_comments:
-                                        if atomtype_name in atomtypes_name2int:
-                                            raise InputError('Error: duplicate atom type names in mass section: \"' + atomtype_name + '\"\n'
-                                                             '       (By default ' + g_program_name +
-                                                             ' attempts to infer atom type names from\n'
-                                                             '       comments which appear in the \"Masses\" section of your data file.)\n'
-                                                             '       You can avoid this error by adding the \"-ignore-comments\" argument.\n')
-                                        atomtypes_name2int[
-                                            atomtype_name] = atomtype
-                                        atomtypes_int2name[
-                                            atomtype] = atomtype_name
-                                    else:
-                                        atomtypes_int2name[
-                                            atomtype] = 'type' + str(atomtype)
-
-                    elif (line.strip() == 'Velocities'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                atomid = Intify(tokens[0])
-                                atomtype = None
-                                if atomid in atomid2type:
-                                    atomtype = atomid2type[atomid]
-                                moldid = None
-                                if atomid in atomid2mol:
-                                    molid = atomid2mol[atomid]
-                                if (BelongsToSel(atomid, atomid_selection) and
-                                        BelongsToSel(atomtype, atomtype_selection) and
-                                        BelongsToSel(molid, molid_selection)):
-                                    tokens[0] = '$atom:id' + tokens[0]
-                                    #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                    # NOTE:I can't use "atomids_int2name" yet because
-                                    #     they probably have not been defined yet.
-                                    # (Instead assign these names in a later pass.)
-                                    l_data_velocities.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    # non-point-like-particles:
-                    elif (line.strip() == 'Ellipsoids'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                atomid = Intify(tokens[0])
-                                atomtype = None
-                                if atomid in atomid2type:
-                                    atomtype = atomid2type[atomid]
-                                moldid = None
-                                if atomid in atomid2mol:
-                                    molid = atomid2mol[atomid]
-                                if (BelongsToSel(atomid, atomid_selection) and
-                                        BelongsToSel(atomtype, atomtype_selection) and
-                                        BelongsToSel(molid, molid_selection)):
-                                    tokens[0] = '$atom:id' + tokens[0]
-                                    #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                    # NOTE:I can't use "atomids_int2name" yet because
-                                    #     they probably have not been defined yet.
-                                    # (Instead assign these names in a later pass.)
-                                    l_data_ellipsoids.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                    elif (line.strip() == 'Lines'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                atomid = Intify(tokens[0])
-                                atomtype = None
-                                if atomid in atomid2type:
-                                    atomtype = atomid2type[atomid]
-                                moldid = None
-                                if atomid in atomid2mol:
-                                    molid = atomid2mol[atomid]
-                                if (BelongsToSel(atomid, atomid_selection) and
-                                        BelongsToSel(atomtype, atomtype_selection) and
-                                        BelongsToSel(molid, molid_selection)):
-                                    tokens[0] = '$atom:id' + tokens[0]
-                                    #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                    # NOTE:I can't use "atomids_int2name" yet because
-                                    #     they probably have not been defined yet.
-                                    # (Instead assign these names in a later pass.)
-                                    l_data_lines.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                    elif (line.strip() == 'Triangles'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                atomid = Intify(tokens[0])
-                                atomtype = None
-                                if atomid in atomid2type:
-                                    atomtype = atomid2type[atomid]
-                                moldid = None
-                                if atomid in atomid2mol:
-                                    molid = atomid2mol[atomid]
-                                if (BelongsToSel(atomid, atomid_selection) and
-                                        BelongsToSel(atomtype, atomtype_selection) and
-                                        BelongsToSel(molid, molid_selection)):
-                                    tokens[0] = '$atom:id' + tokens[0]
-                                    #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                    # NOTE:I can't use "atomids_int2name" yet because
-                                    #     they probably have not been defined yet.
-                                    # (Instead assign these names in a later pass.)
-                                    l_data_triangles.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Bonds'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 4):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Bonds section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                #tokens[0] = '$bond:id'+tokens[0]
-                                #tokens[1] = '@bond:type'+tokens[1]
-                                atomids = [None, None]
-                                atomtypes = [None, None]
-                                molids = [None, None]
-                                in_selections = True
-                                some_in_selection = False
-                                for n in range(0, 2):
-                                    atomids[n] = Intify(tokens[2 + n])
-                                    if atomids[n] in atomid2type:
-                                        atomtypes[n] = atomid2type[atomids[n]]
-                                    if atomids[n] in atomid2mol:
-                                        molids[n] = atomid2mol[atomids[n]]
-                                    if (BelongsToSel(atomids[n], atomid_selection) and
-                                            BelongsToSel(atomtypes[n], atomtype_selection) and
-                                            BelongsToSel(molids[n], molid_selection)):
-                                        #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                        #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                        some_in_selection = True
-                                    else:
-                                        in_selections = False
-                                if in_selections:
-                                    l_data_bonds.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                elif some_in_selection:
-                                    sys.stderr.write(
-                                        'WARNING: SELECTION BREAKS BONDS\n')
-                                    sys.stderr.write(
-                                        '         (between atom ids: ')
-
-                                    for n in range(0, 2):
-                                        sys.stderr.write(str(atomids[n]) + ' ')
-                                    sys.stderr.write(')\n'
-                                                     '         The atoms you selected are bonded\n'
-                                                     '         to other atoms you didn\'t select.\n'
-                                                     '         Are you sure you selected the correct atoms?\n')
-                                    no_warnings = False
-
-                    elif (line.strip() == 'Angles'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line == '':
-                                break
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 5):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Angles section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                #tokens[0] = '$angle:id'+tokens[0]
-                                #tokens[1] = '@angle:type'+tokens[1]
-                                atomids = [None, None, None]
-                                atomtypes = [None, None, None]
-                                molids = [None, None, None]
-                                in_selections = True
-                                some_in_selection = False
-                                for n in range(0, 3):
-                                    atomids[n] = Intify(tokens[2 + n])
-                                    if atomids[n] in atomid2type:
-                                        atomtypes[n] = atomid2type[atomids[n]]
-                                    if atomids[n] in atomid2mol:
-                                        molids[n] = atomid2mol[atomids[n]]
-                                    if (BelongsToSel(atomids[n], atomid_selection) and
-                                            BelongsToSel(atomtypes[n], atomtype_selection) and
-                                            BelongsToSel(molids[n], molid_selection)):
-                                        #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                        #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                        some_in_selection = True
-                                    else:
-                                        in_selections = False
-                                if in_selections:
-                                    l_data_angles.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                elif some_in_selection:
-                                    sys.stderr.write(
-                                        'WARNING: SELECTION BREAKS ANGLES\n')
-                                    sys.stderr.write(
-                                        '         (between atom ids: ')
-                                    for n in range(0, 3):
-                                        sys.stderr.write(str(atomids[n]) + ' ')
-                                    sys.stderr.write(')\n'
-                                                     '         The atoms you selected participate in 3-body \"Angle\"\n'
-                                                     '         interactions with other atoms you didn\'t select.\n'
-                                                     '         (They will be ignored.)\n'
-                                                     '         Are you sure you selected the correct atoms?\n')
-                                    no_warnings = False
-
-                    elif (line.strip() == 'Dihedrals'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 6):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Dihedrals section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                #tokens[0] = '$dihedral:id'+tokens[0]
-                                #tokens[1] = '@dihedral:type'+tokens[1]
-                                atomids = [None, None, None, None]
-                                atomtypes = [None, None, None, None]
-                                molids = [None, None, None, None]
-                                in_selections = True
-                                some_in_selection = False
-                                for n in range(0, 4):
-                                    atomids[n] = Intify(tokens[2 + n])
-                                    if atomids[n] in atomid2type:
-                                        atomtypes[n] = atomid2type[atomids[n]]
-                                    if atomids[n] in atomid2mol:
-                                        molids[n] = atomid2mol[atomids[n]]
-                                    if (BelongsToSel(atomids[n], atomid_selection) and
-                                            BelongsToSel(atomtypes[n], atomtype_selection) and
-                                            BelongsToSel(molids[n], molid_selection)):
-                                        #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                        #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                        some_in_selection = True
-                                    else:
-                                        in_selections = False
-                                if in_selections:
-                                    l_data_dihedrals.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                elif some_in_selection:
-                                    sys.stderr.write(
-                                        'WARNING: SELECTION BREAKS DIHEDRALS\n')
-                                    sys.stderr.write(
-                                        '         (between atom ids: ')
-                                    for n in range(0, 4):
-                                        sys.stderr.write(str(atomids[n]) + ' ')
-                                    sys.stderr.write(')\n'
-                                                     '         The atoms you selected participate in 4-body \"Dihedral\"\n'
-                                                     '         interactions with other atoms you didn\'t select.\n'
-                                                     '         (They will be ignored.)\n'
-                                                     '         Are you sure you selected the correct atoms?\n')
-                                    no_warnings = False
-
-                    elif (line.strip() == 'Impropers'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 6):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Impropers section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                #tokens[0] = '$improper:id'+tokens[0]
-                                #tokens[1] = '@improper:type'+tokens[1]
-                                atomids = [None, None, None, None]
-                                atomtypes = [None, None, None, None]
-                                molids = [None, None, None, None]
-                                in_selections = True
-                                some_in_selection = False
-                                for n in range(0, 4):
-                                    atomids[n] = Intify(tokens[2 + n])
-                                    if atomids[n] in atomid2type:
-                                        atomtypes[n] = atomid2type[atomids[n]]
-                                    if atomids[n] in atomid2mol:
-                                        molids[n] = atomid2mol[atomids[n]]
-                                    if (BelongsToSel(atomids[n], atomid_selection) and
-                                            BelongsToSel(atomtypes[n], atomtype_selection) and
-                                            BelongsToSel(molids[n], molid_selection)):
-                                        #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                        #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                        some_in_selection = True
-                                    else:
-                                        in_selections = False
-                                if in_selections:
-                                    l_data_impropers.append(
-                                        (' ' * indent) + (' '.join(tokens) + '\n'))
-                                elif some_in_selection:
-                                    sys.stderr.write(
-                                        'WARNING: SELECTION BREAKS IMPROPERS\n')
-                                    sys.stderr.write(
-                                        '         (between atom ids: ')
-                                    for n in range(0, 4):
-                                        sys.stderr.write(str(atomids[n]) + ' ')
-                                    sys.stderr.write(')\n'
-                                                     '         The atoms you selected participate in 4-body \"Improper\"\n'
-                                                     '         interactions with other atoms you didn\'t select.\n'
-                                                     '         (They will be ignored.)\n'
-                                                     '         Are you sure you selected the correct atoms?\n')
-                                    no_warnings = False
-
-                    elif (line.strip() == 'Bond Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@bond:type'+tokens[0]
-                                l_data_bond_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Angle Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@angle:type'+tokens[0]
-                                l_data_angle_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Dihedral Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_dihedral_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Improper Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@improper:type'+tokens[0]
-                                l_data_improper_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Pair Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        some_pair_coeffs_read = True
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 2):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Pair Coeffs section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                atomtype_i_str = tokens[0]
-                                if '*' in atomtype_i_str:
-                                    raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '         As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n'
-                                                     '         character in the \"Pair Coeffs\" section.\n')
-                                else:
-                                    i = int(atomtype_i_str)
-                                    if ((not i) or
-                                            BelongsToSel(i, atomtype_selection)):
-                                        i_str = '@atom:type' + str(i)
-                                        tokens[0] = i_str
-                                        l_data_pair_coeffs.append(
-                                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'PairIJ Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        some_pair_coeffs_read = True
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                if (len(tokens) < 2):
-                                    raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '       Nonsensical line in Pair Coeffs section:\n'
-                                                     '       \"' + line.strip() + '\"\n')
-                                atomtype_i_str = tokens[0]
-                                atomtype_j_str = tokens[1]
-                                if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
-                                    raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                     '         As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n'
-                                                     '         character in the \"PairIJ Coeffs\" section.\n')
-                                else:
-                                    i = int(atomtype_i_str)
-                                    j = int(atomtype_j_str)
-                                    if (((not i) or BelongsToSel(i, atomtype_selection)) and
-                                            ((not j) or BelongsToSel(j, atomtype_selection))):
-                                        i_str = '@atom:type' + str(i)
-                                        j_str = '@atom:type' + str(j)
-                                        tokens[0] = i_str
-                                        tokens[1] = j_str
-                                        l_data_pair_coeffs.append(
-                                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (tokens[0] == 'pair_coeff'):
-                        some_pair_coeffs_read = True
-                        if (len(tokens) < 3):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical pair_coeff command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        l_in_pair_coeffs.append(' ' * indent + line.strip())
-
-                    elif (tokens[0] == 'mass'):
-                        some_pair_coeffs_read = True
-                        if (len(tokens) < 3):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical \"mass\" command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        l_in_masses.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (tokens[0] == 'bond_coeff'):
-                        if (len(tokens) < 2):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical bond_coeff command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        #tokens[1] = '@bond:type'+tokens[1]
-                        l_in_bond_coeffs.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (tokens[0] == 'angle_coeff'):
-                        if (len(tokens) < 2):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical angle_coeff command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        #tokens[1] = '@angle:type'+tokens[1]
-                        l_in_angle_coeffs.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (tokens[0] == 'dihedral_coeff'):
-                        if (len(tokens) < 2):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical dihedral_coeff command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        #tokens[1] = '@dihedral:type'+tokens[1]
-                        l_in_dihedral_coeffs.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-                    elif (tokens[0] == 'improper_coeff'):
-                        if (len(tokens) < 2):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical improper_coeff command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        #tokens[1] = '@improper:type'+tokens[1]
-                        l_in_improper_coeffs.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    # -- class2 force fields --
-                    elif (line.strip() == 'BondBond Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@angle:type'+tokens[0]
-                                l_data_bondbond_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'BondAngle Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@angle:type'+tokens[0]
-                                l_data_bondangle_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'MiddleBondTorsion Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_middlebondtorsion_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'EndBondTorsion Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_endbondtorsion_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'AngleTorsion Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_angletorsion_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'AngleAngleTorsion Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_angleangletorsion_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'BondBond13 Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@dihedral:type'+tokens[0]
-                                l_data_bondbond13_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'AngleAngle Coeffs'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                #tokens[0] = '@improper:type'+tokens[0]
-                                l_data_angleangle_coeffs.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Angles By Type'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                tokens[0] = '@angle:type' + tokens[0]
-                                l_data_angles_by_type.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Dihedrals By Type'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                tokens[0] = '@dihedral:type' + tokens[0]
-                                l_data_dihedrals_by_type.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (line.strip() == 'Impropers By Type'):
-                        sys.stderr.write('  reading \"' + line.strip() + '\"\n')
-                        while lex:
-                            line = lex.ReadLine()
-                            if line.strip() in data_file_header_names:
-                                lex.push_raw_text(line)  # <- Save line for later
-                                break
-                            tokens = line.strip().split()
-                            if len(tokens) > 0:
-                                tokens[0] = '@improper:type' + tokens[0]
-                                l_data_impropers_by_type.append(
-                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    # Figure out the size of the simulation box boundary:
-                    elif ((len(tokens) == 4) and
-                          (tokens[2] == 'xlo') and
-                          (tokens[3] == 'xhi') and
-                          IsNumber(tokens[0]) and
-                          IsNumber(tokens[1])):
-                        boundary_xlo = float(tokens[0])
-                        boundary_xhi = float(tokens[1])
-
-                    elif ((len(tokens) == 4) and
-                          (tokens[2] == 'ylo') and
-                          (tokens[3] == 'yhi') and
-                          IsNumber(tokens[0]) and
-                          IsNumber(tokens[1])):
-                        boundary_ylo = float(tokens[0])
-                        boundary_yhi = float(tokens[1])
-
-                    elif ((len(tokens) == 4) and
-                          (tokens[2] == 'zlo') and
-                          (tokens[3] == 'zhi') and
-                          IsNumber(tokens[0]) and
-                          IsNumber(tokens[1])):
-                        boundary_zlo = float(tokens[0])
-                        boundary_zhi = float(tokens[1])
-
-                    elif ((len(tokens) == 6) and
-                          (tokens[3] == 'xy') and
-                          (tokens[4] == 'xz') and
-                          (tokens[5] == 'yz') and
-                          IsNumber(tokens[0]) and
-                          IsNumber(tokens[1]) and
-                          IsNumber(tokens[2])):
-                        boundary_xy = float(tokens[0])
-                        boundary_xz = float(tokens[1])
-                        boundary_yz = float(tokens[2])
-
-                    elif (tokens[0] == 'group'):
-                        if (len(tokens) < 3):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical group command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        l_in_group.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif (tokens[0] == 'set'):
-                        if (len(tokens) < 3):
-                            raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                             '       Nonsensical set command:\n'
-                                             '       \"' + line.strip() + '\"\n')
-                        l_in_set.append(
-                            (' ' * indent) + (' '.join(tokens) + '\n'))
-
-                    elif ((tokens[0] == 'fix') and (len(tokens) >= 4)):
-                        if (tokens[3].find('rigid') == 0):
-                            if (len(tokens) < 6):
-                                raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                 '       Nonsensical ' +
-                                                 tokens[0] + ' ' +
-                                                 tokens[3] + ' command:\n'
-                                                 '       \"' + line.strip() + '\"\n')
-                            l_in_fix_rigid.append(
-                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        elif (tokens[3].find('shake') == 0):
-                            if (len(tokens) < 7):
-                                raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                 '       Nonsensical ' +
-                                                 tokens[0] + ' ' +
-                                                 tokens[3] + ' command:\n'
-                                                 '       \"' + line.strip() + '\"\n')
-                            l_in_fix_shake.append(
-                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        elif (tokens[3].find('poems') == 0):
-                            if (len(tokens) < 4):
-                                raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                 '       Nonsensical ' +
-                                                 tokens[0] + ' ' +
-                                                 tokens[3] + ' command:\n'
-                                                 '       \"' + line.strip() + '\"\n')
-                            l_in_fix_poems.append(
-                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        elif (tokens[3].find('qeq') == 0):
-                            if (len(tokens) < 8):
-                                raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                 '       Nonsensical ' +
-                                                 tokens[0] + ' ' +
-                                                 tokens[3] + ' command:\n'
-                                                 '       \"' + line.strip() + '\"\n')
-                            l_in_fix_qeq.append(
-                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        elif (tokens[3].find('qmmm') == 0):
-                            if (len(tokens) < 8):
-                                raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n'
-                                                 '       Nonsensical ' +
-                                                 tokens[0] + ' ' +
-                                                 tokens[3] + ' command:\n'
-                                                 '       \"' + line.strip() + '\"\n')
-                            l_in_fix_qmmm.append(
-                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        elif (tokens[3].find('restrain') == 0):
-                            sys.stderr('WARNING: fix \"' + tokens[3] + '\" commands are NOT understood by ' + g_program_name + '.\n'
-                                       '  If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n'
-                                       '  (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n'
-                                       '  Ignoring line \"' + line.strip() + '\"\n')
-
-                    else:
-                        sys.stderr.write('  Ignoring line \"' +
-                                         line.strip() + '\"\n')
-
-        sys.stderr.write('\n\n')
-
-        sys.stderr.write('  processing \"Atoms\" section (')
-
-        # post-processing:
-
-        if len(l_data_masses) == 0:
-            infer_types_from_comments = False
-
-        # Pass 1 through l_data_atoms:
-        # Now do a second-pass throught the "l_data_atoms" section, and
-        # finish dealing with "infer_types_from_comments".
-        # During this pass, peplace the atomtype names and atomid names with
-        # atom type names which were inferred from comments read earlier.
-
-        sys.stderr.write('pass1')
-        for i in range(0, len(l_data_atoms)):
-            tokens = l_data_atoms[i].split()
-            atomid = tokens[i_atomid]
-            if atomid.find('$atom:') == 0:
-                atomid = atomid[6:]
-                # convert to an integer
-                atomid = Intify(atomid)
-
-            if infer_types_from_comments:
-                atomtype = tokens[i_atomtype]
-                # remove the "@atom:" prefix (we will put it back later)
-                if atomtype.find('@atom:') == 0:
-                    atomtype = atomtype[6:]
-                # convert to an integer
-                atomtype = Intify(atomtype)
-                atomtype_name = atomtypes_int2name[atomtype]
-                if atomtype in atomids_by_type:
-                    l_atomids = atomids_by_type[atomtype]
-                    prev_count = len(l_atomids)
-                    # lookup the most recently added atom of this type:
-                    #prev_atomid_name = l_atomids[-1]
-                    #ic = prev_atomid_name.rfind('_')
-                    #prev_count = int(prev_atomid_name[ic+1:])
-                    atomid_name = atomtype_name + '_' + str(prev_count + 1)
-                    atomids_by_type[atomtype].append(atomid)
-                else:
-                    atomids_by_type[atomtype] = [atomid]
-                    atomid_name = atomtype_name + '_1'
-                atomids_int2name[atomid] = atomid_name
-                #atomids_name2str[atomid_name] = atomid
-            else:
-                atomids_int2name[atomid] = 'id' + str(atomid)
-
-        sys.stderr.write(', pass2')
-        # Pass 2: If any atom types only appear once, simplify their atomid names.
-        for i in range(0, len(l_data_atoms)):
-            tokens = l_data_atoms[i].split()
-
-            # remove the "@atom:" prefix (we will put it back later)
-            atomtype = tokens[i_atomtype]
-            if atomtype.find('@atom:') == 0:
-                atomtype = atomtype[6:]
-            atomtype = Intify(atomtype)
-            if infer_types_from_comments:
-                if len(atomids_by_type[atomtype]) == 1:
-                    atomid = tokens[i_atomid]
-                    if atomid.find('$atom:') == 0:
-                        atomid = atomid[6:]
-                    atomid = Intify(atomid)
-                    atomtype_name = atomtypes_int2name[atomtype]
-                    atomids_int2name[atomid] = atomtype_name
-
-        sys.stderr.write(', pass3')
-        # Pass 3: substitute the atomid names and atom type names into l_data_atoms
-        for i in range(0, len(l_data_atoms)):
-            tokens = l_data_atoms[i].split()
-            atomid = tokens[i_atomid]
-            if atomid.find('$atom:') == 0:
-                atomid = atomid[6:]
-                # convert to an integer
-                atomid = Intify(atomid)
-            atomtype = tokens[i_atomtype]
-            if atomtype.find('@atom:') == 0:
-                atomtype = atomtype[6:]
-            atomtype = Intify(atomtype)
-            tokens = l_data_atoms[i].split()
-            tokens[i_atomid] = '$atom:' + atomids_int2name[atomid]
-            tokens[i_atomtype] = '@atom:' + atomtypes_int2name[atomtype]
-            l_data_atoms[i] = (' ' * indent) + (' '.join(tokens) + '\n')
-        sys.stderr.write(')\n')
-
-        if len(l_data_atoms) == 0:
-            raise InputError('Error(' + g_program_name + '): You have no atoms in you selection!\n'
-                             '\n'
-                             '       Either you have chosen a set of atoms, molecules, or atom types which\n'
-                             '       does not exist, or there is a problem with (the format of) your\n'
-                             '       arguments. Check the documentation and examples.\n')
-
-        # --- Now delete items that were not selected from the other lists ---
-
-        # --- MASSES ---
-
-        # delete masses for atom types we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_masses):
-            line = l_data_masses[i_line]
-            tokens = line.strip().split()
-            atomtype = Intify(tokens[0])
-            if ((not (atomtype in needed_atomtypes)) and
-                (not ((len(atomtype_selection) > 0) and
-                      BelongsToSel(atomtype, atomtype_selection)))):
-                del l_data_masses[i_line]
-            else:
-                atomtype_name = atomtypes_int2name[atomtype]
-                tokens[0] = '@atom:' + atomtype_name
-                l_data_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # --- PAIR COEFFS ---
-
-        # delete data_pair_coeffs for atom types we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_pair_coeffs):
-            line = l_data_pair_coeffs[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) > 0)
-            split_colon = tokens[0].split(':')
-            assert(len(split_colon) == 2)
-            atomtype = Intify(split_colon[1])
-            if ((not (atomtype in needed_atomtypes)) and
-                (not ((len(atomtype_selection) > 0) and
-                      BelongsToSel(atomtype, atomtype_selection)))):
-                del l_data_pair_coeffs[i_line]
-            else:
-                i_line += 1
-
-        # delete data_pairij_coeffs for atom types we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_pairij_coeffs):
-            line = l_data_pairij_coeffs[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) > 0)
-            split_colon_I = tokens[0].split(':')
-            assert(len(split_colon_I) == 2)
-            atomtype_I = Intify(split_colon_I[1])
-            split_colon_J = tokens[1].split(':')
-            assert(len(split_colon_J) == 2)
-            atomtype_J = Intify(split_colon_J[1])
-            if (((not (atomtype_I in needed_atomtypes)) and
-                 (not ((len(atomtype_selection) > 0) and
-                       BelongsToSel(atomtype_I, atomtype_selection))))
-                or
-                ((not (atomtype_J in needed_atomtypes)) and
-                 (not ((len(atomtype_selection) > 0) and
-                       BelongsToSel(atomtype_J, atomtype_selection))))):
-                del l_data_pairij_coeffs[i_line]
-            else:
-                i_line += 1
-
-        # delete in_pair_coeffs for atom we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_in_pair_coeffs):
-            line = l_in_pair_coeffs[i_line]
-            tokens = line.strip().split()
-            atomtype_i_str = tokens[1]
-            atomtype_j_str = tokens[2]
-            # if (('*' in atomtype_i_str) or
-            #    ('*' in atomtype_j_str)):
-            #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-            #                     '         pair_coeff command contains a \"*\" character.\n'
-            #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-            #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-            #                     '         nor to accidentally change the order of atom types in one of these\n'
-            #                     '         pair_coeff commands.  For example, commands like\n'
-            #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-            #                     '         can be generated by moltemplate.sh, however\n'
-            #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-            #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-            #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-            #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-            #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-            if ('*' in atomtype_i_str):
-                atomtype_i_tokens = atomtype_i_str.split('*')
-
-                if atomtype_i_tokens[0] == '':
-                    if (min_sel_atomtype and
-                            (min_sel_atomtype < min_needed_atomtype)):
-                        i_a = min_sel_atomtype
-                    else:
-                        i_a = min_needed_atomtype
-                else:
-                    i_a = Intify(atomtype_i_tokens[0])
-
-                if atomtype_i_tokens[1] == '':
-                    if (max_sel_atomtype and
-                            (max_sel_atomtype > max_needed_atomtype)):
-                        i_b = max_sel_atomtype
-                    else:
-                        i_b = max_needed_atomtype
-                else:
-                    i_b = Intify(atomtype_i_tokens[1])
-
-            else:
-                i_a = i_b = Intify(atomtype_i_str)
-
-            assert((type(i_a) is int) and (type(i_b) is int))
-
-            i_a_final = None
-            i_b_final = None
-
-            for i in range(i_a, i_b + 1):
-                if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                    i_a_final = i
-                    break
-            for i in reversed(range(i_a, i_b + 1)):
-                if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                    i_b_final = i
-                    break
-
-            # if i_a_final and i_b_final:
-            #    if i_a_final == i_b_final:
-            #        i_str = '@atom:type'+str(i_a_final)
-            #        tokens[1] = i_str
-            #    else:
-            #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-            if ('*' in atomtype_j_str):
-                atomtype_j_tokens = atomtype_j_str.split('*')
-
-                if atomtype_j_tokens[0] == '':
-                    if (min_sel_atomtype and
-                            (min_sel_atomtype < min_needed_atomtype)):
-                        j_a = min_sel_atomtype
-                    else:
-                        j_a = min_needed_atomtype
-                else:
-                    j_a = Intify(atomtype_j_tokens[0])
-
-                if atomtype_j_tokens[1] == '':
-                    if (max_sel_atomtype and
-                            (max_sel_atomtype > max_needed_atomtype)):
-                        j_b = max_sel_atomtype
-                    else:
-                        j_b = max_needed_atomtype
-                else:
-                    j_b = Intify(atomtype_j_tokens[1])
-
-            else:
-                j_a = j_b = Intify(atomtype_j_str)
-
-            j_a_final = None
-            j_b_final = None
-            for j in range(j_a, j_b + 1):
-                if ((j in needed_atomtypes) or (min_sel_atomtype <= j)):
-                    j_a_final = j
-                    break
-            for j in reversed(range(j_a, j_b + 1)):
-                if ((j in needed_atomtypes) or (max_sel_atomtype >= j)):
-                    j_b_final = j
-                    break
-
-            # if j_a_final and j_b_final:
-            #    if j_a_final == j_b_final:
-            #        j_str = '@atom:type'+str(j_a_final)
-            #        tokens[1] = j_str
-            #    else:
-            #        j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}'
-
-            if not (i_a_final and i_b_final and j_a_final and j_b_final):
-                del l_in_pair_coeffs[i_line]
-            elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
-                del l_in_pair_coeffs[i_line]
-                for i in range(i_a_final, i_b_final + 1):
-                    for j in range(j_a_final, j_b_final + 1):
-                        if j >= i:
-                            #tokens[1] = '@atom:type'+str(i)
-                            #tokens[2] = '@atom:type'+str(j)
-                            tokens[1] = '@atom:' + atomtypes_int2name[i]
-                            tokens[2] = '@atom:' + atomtypes_int2name[j]
-                            l_in_pair_coeffs.insert(i_line,
-                                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-                            i_line += 1
-            else:
-                #tokens[1] = '@atom:type'+tokens[1]
-                #tokens[2] = '@atom:type'+tokens[2]
-                tokens[1] = '@atom:' + atomtypes_int2name[int(tokens[1])]
-                tokens[2] = '@atom:' + atomtypes_int2name[int(tokens[2])]
-                l_in_pair_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # delete mass commands for atom types we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_in_masses):
-            line = l_in_masses[i_line]
-            tokens = line.strip().split()
-            atomtype_i_str = tokens[1]
-            # if (('*' in atomtype_i_str) or
-            #    ('*' in atomtype_j_str)):
-            #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-            #                     '         pair_coeff command contains a \"*\" character.\n'
-            #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-            #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-            #                     '         nor to accidentally change the order of atom types in one of these\n'
-            #                     '         pair_coeff commands.  For example, commands like\n'
-            #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-            #                     '         can be generated by moltemplate.sh, however\n'
-            #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-            #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-            #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-            #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-            #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-            if ('*' in atomtype_i_str):
-                atomtype_i_tokens = atomtype_i_str.split('*')
-
-                if atomtype_i_tokens[0] == '':
-                    if (min_sel_atomtype and
-                            (min_sel_atomtype < min_needed_atomtype)):
-                        i_a = min_sel_atomtype
-                    else:
-                        i_a = min_needed_atomtype
-                else:
-                    i_a = Intify(atomtype_i_tokens[0])
-
-                if atomtype_i_tokens[1] == '':
-                    if (max_sel_atomtype and
-                            (max_sel_atomtype > max_needed_atomtype)):
-                        i_b = max_sel_atomtype
-                    else:
-                        i_b = max_needed_atomtype
-                else:
-                    i_b = Intify(atomtype_i_tokens[1])
-
-            else:
-                i_a = i_b = Intify(atomtype_i_str)
-
-            i_a_final = None
-            i_b_final = None
-            for i in range(i_a, i_b + 1):
-                if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                    i_a_final = i
-                    break
-            for i in reversed(range(i_a, i_b + 1)):
-                if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                    i_b_final = i
-                    break
-            # if i_a_final and i_b_final:
-            #    if i_a_final == i_b_final:
-            #        i_str = '@atom:type'+str(i_a_final)
-            #        tokens[1] = i_str
-            #    else:
-            #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-            if not (i_a_final and i_b_final and j_a_final and j_b_final):
-                del l_in_masses[i_line]
-            elif ('*' in atomtype_i_str):
-                del l_in_masses[i_line]
-                for i in range(i_a_final, i_b_final + 1):
-                    #tokens[1] = '@atom:type'+str(i)
-                    tokens[1] = '@atom:' + atomtypes_int2name[i]
-                    # CONTINUEHERE: CHECK THAT THIS IS WORKING
-                    l_in_masses.insert(i_line, (' ' * indent) +
-                                       (' '.join(tokens) + '\n'))
-                    i_line += 1
-            else:
-                assert(i_a == i_b)
-                #tokens[1] = '@atom:type'+str(i_a)
-                tokens[1] = '@atom:' + atomtypes_int2name[i_a]
-                # CONTINUEHERE: CHECK THAT THIS IS WORKING
-                l_in_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # --- BONDS AND BOND COEFFS ---
-
-        # delete lines from data_bonds if they involve atoms we don't care about
-        i_line = 0
-        while i_line < len(l_data_bonds):
-            line = l_data_bonds[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) == 4)
-
-            bondid = Intify(tokens[0])
-            bondtype = Intify(tokens[1])
-            atomid1 = Intify(tokens[2])
-            atomid2 = Intify(tokens[3])
-            # if ((atomid1 in needed_atomids) and
-            #    (atomid2 in needed_atomids)):
-            tokens[0] = '$bond:id' + str(bondid)
-            tokens[1] = '@bond:type' + str(bondtype)
-            #tokens[2] = '$atom:id'+str(atomid1)
-            #tokens[3] = '$atom:id'+str(atomid2)
-            tokens[2] = '$atom:' + atomids_int2name[atomid1]
-            tokens[3] = '$atom:' + atomids_int2name[atomid2]
-            needed_bondids.add(bondid)
-            needed_bondtypes.add(bondtype)
-            l_data_bonds[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-            i_line += 1
-            # else:
-            #    del l_data_bonds[i_line]
-
-        # delete data_bond_coeffs for bondtypes we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_bond_coeffs):
-            line = l_data_bond_coeffs[i_line]
-            tokens = line.strip().split()
-            bondtype = Intify(tokens[0])
-            if (not (bondtype in needed_bondtypes)):
-                del l_data_bond_coeffs[i_line]
-            else:
-                tokens[0] = '@bond:type' + str(bondtype)
-                l_data_bond_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # delete in_bond_coeffs for bondtypes we don't care about anymore:
-        for bondtype in needed_bondtypes:
-            assert(type(bondtype) is int)
-            if ((min_needed_bondtype == None) or
-                    (min_needed_bondtype > bondtype)):
-                min_needed_bondtype = bondtype
-            if ((max_needed_bondtype == None) or
-                    (max_needed_bondtype < bondtype)):
-                max_needed_bondtype = bondtype
-        for bondid in needed_bondids:
-            assert(type(bondid) is int)
-            if ((min_needed_bondid == None) or
-                    (min_needed_bondid > bondid)):
-                min_needed_bondid = bondid
-            if ((max_needed_bondid == None) or
-                    (max_needed_bondid < bondid)):
-                max_needed_bondid = bondid
-
-        i_line = 0
-        while i_line < len(l_in_bond_coeffs):
-            line = l_in_bond_coeffs[i_line]
-            tokens = line.strip().split()
-            bondtype_str = tokens[1]
-
-            if ('*' in bondtype_str):
-                bondtype_tokens = bondtype_str.split('*')
-
-                if bondtype_tokens[0] == '':
-                    i_a = min_needed_bondtype
-                else:
-                    i_a = Intify(bondtype_tokens[0])
-
-                if bondtype_tokens[1] == '':
-                    i_b = max_needed_bondtype
-                else:
-                    i_b = Intify(bondtype_tokens[1])
-
-            else:
-                i_a = Intify(bondtype_str)
-                i_b = i_a
-
-            if i_a < min_needed_bondtype:
-                i_a = min_needed_bondtype
-            if i_b > max_needed_bondtype:
-                i_b = max_needed_bondtype
-
-            # if i_a == i_b:
-            #    i_str = '@bond:type'+str(i_a)
-            #    tokens[1] = i_str
-            # else:
-            #    i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}'
-
-            if ('*' in bondtype_str):
-                del l_in_bond_coeffs[i_line]
-                for i in range(i_a, i_b + 1):
-                    if (i in needed_bondtypes):
-                        tokens[1] = '@bond:type' + str(i)
-                        l_in_bond_coeffs.insert(i_line,
-                                                (' ' * indent) + (' '.join(tokens) + '\n'))
-                        i_line += 1
-            else:
-                if i_a < i_b:
-                    raise InputError('Error: number of bond types in data file is not consistent with the\n'
-                                     '       number of bond types you have define bond_coeffs for.\n')
-                if (i_a == i_b) and (i_a in needed_bondtypes):
-                    tokens[1] = '@bond:type' + str(i_a)
-                    l_in_bond_coeffs[i_line] = (
-                        ' ' * indent) + (' '.join(tokens) + '\n')
-                    i_line += 1
-                else:
-                    del l_in_bond_coeffs[i_line]
-
-        # --- ANGLES AND ANGLE COEFFS ---
-
-        # delete lines from data_angles if they involve atoms we don't care about
-        i_line = 0
-        while i_line < len(l_data_angles):
-            line = l_data_angles[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) == 5)
-
-            angleid = Intify(tokens[0])
-            angletype = Intify(tokens[1])
-            atomid1 = Intify(tokens[2])
-            atomid2 = Intify(tokens[3])
-            atomid3 = Intify(tokens[4])
-            # if ((atomid1 in needed_atomids) and
-            #    (atomid2 in needed_atomids)):
-            tokens[0] = '$angle:id' + str(angleid)
-            tokens[1] = '@angle:type' + str(angletype)
-            #tokens[2] = '$atom:id'+str(atomid1)
-            #tokens[3] = '$atom:id'+str(atomid2)
-            #tokens[4] = '$atom:id'+str(atomid3)
-            tokens[2] = '$atom:' + atomids_int2name[atomid1]
-            tokens[3] = '$atom:' + atomids_int2name[atomid2]
-            tokens[4] = '$atom:' + atomids_int2name[atomid3]
-            needed_angleids.add(angleid)
-            needed_angletypes.add(angletype)
-            l_data_angles[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-            i_line += 1
-            # else:
-            #    del l_data_angles[i_line]
-
-        # delete data_angle_coeffs for angletypes we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_angle_coeffs):
-            line = l_data_angle_coeffs[i_line]
-            tokens = line.strip().split()
-            angletype = Intify(tokens[0])
-            if (not (angletype in needed_angletypes)):
-                del l_data_angle_coeffs[i_line]
-            else:
-                tokens[0] = '@angle:type' + str(angletype)
-                l_data_angle_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # --- class2specific ----
-        # Do the same for BondBond and BondAngle Coeffs:
-        # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-        #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-        #       THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands,
-        #       etc..., so we dont have to worry about l_in_bondbond_coeffs,...
-        # delete data_bondbond_coeffs for angletypes we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_bondbond_coeffs):
-            line = l_data_bondbond_coeffs[i_line]
-            tokens = line.strip().split()
-            angletype = Intify(tokens[0])
-            if (not (angletype in needed_angletypes)):
-                del l_data_bondbond_coeffs[i_line]
-            else:
-                tokens[0] = '@angle:type' + str(angletype)
-                l_data_bondbond_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # delete data_bondangle_coeffs for angletypes we don't care about anymore:
-        i_line = 0
-        while i_line < len(l_data_bondangle_coeffs):
-            line = l_data_bondangle_coeffs[i_line]
-            tokens = line.strip().split()
-            angletype = Intify(tokens[0])
-            if (not (angletype in needed_angletypes)):
-                del l_data_bondangle_coeffs[i_line]
-            else:
-                tokens[0] = '@angle:type' + str(angletype)
-                l_data_bondangle_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # --- end of class2specific ----
-
-        # delete in_angle_coeffs for angletypes we don't care about anymore:
-        for angletype in needed_angletypes:
-            assert(type(angletype) is int)
-            if ((min_needed_angletype == None) or
-                    (min_needed_angletype > angletype)):
-                min_needed_angletype = angletype
-            if ((max_needed_angletype == None) or
-                    (max_needed_angletype < angletype)):
-                max_needed_angletype = angletype
-        for angleid in needed_angleids:
-            assert(type(angleid) is int)
-            if ((min_needed_angleid == None) or
-                    (min_needed_angleid > angleid)):
-                min_needed_angleid = angleid
-            if ((max_needed_angleid == None) or
-                    (max_needed_angleid < angleid)):
-                max_needed_angleid = angleid
-
-        i_line = 0
-        while i_line < len(l_in_angle_coeffs):
-            line = l_in_angle_coeffs[i_line]
-            tokens = line.strip().split()
-            angletype_str = tokens[1]
-
-            if ('*' in angletype_str):
-                angletype_tokens = angletype_str.split('*')
-
-                if angletype_tokens[0] == '':
-                    i_a = min_needed_angletype
-                else:
-                    i_a = Intify(angletype_tokens[0])
-
-                if angletype_tokens[1] == '':
-                    i_b = max_needed_angletype
-                else:
-                    i_b = Intify(angletype_tokens[1])
-
-            else:
-                i_a = i_b = Intify(angletype_str)
-
-            if i_a < min_needed_angletype:
-                i_a = min_needed_angletype
-            if i_b > max_needed_angletype:
-                i_b = max_needed_angletype
-
-            # if i_a == i_b:
-            #    i_str = '@angle:type'+str(i_a)
-            #    tokens[1] = i_str
-            # else:
-            #    i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}'
-
-            if ('*' in angletype_str):
-                del l_in_angle_coeffs[i_line]
-                for i in range(i_a, i_b + 1):
-                    if (i in needed_angletypes):
-                        tokens[1] = '@angle:type' + str(i)
-                        l_in_angle_coeffs.insert(i_line,
-                                                 (' ' * indent) + (' '.join(tokens) + '\n'))
-                        i_line += 1
-            else:
-                if i_a < i_b:
-                    raise InputError('Error: number of angle types in data file is not consistent with the\n'
-                                     '       number of angle types you have define angle_coeffs for.\n')
-                if (i_a == i_b) and (i_a in needed_angletypes):
-                    tokens[1] = '@angle:type' + str(i_a)
-                    l_in_angle_coeffs[i_line] = (
-                        ' ' * indent) + (' '.join(tokens) + '\n')
-                    i_line += 1
-                else:
-                    del l_in_angle_coeffs[i_line]
-
-        # --- DIHEDRALS AND DIHEDRAL COEFFS ---
-
-        # delete lines from data_dihedrals if they involve atoms we don't care
-        # about
-        i_line = 0
-        while i_line < len(l_data_dihedrals):
-            line = l_data_dihedrals[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) == 6)
-
-            dihedralid = Intify(tokens[0])
-            dihedraltype = Intify(tokens[1])
-            atomid1 = Intify(tokens[2])
-            atomid2 = Intify(tokens[3])
-            atomid3 = Intify(tokens[4])
-            atomid4 = Intify(tokens[5])
-            # if ((atomid1 in needed_atomids) and
-            #    (atomid2 in needed_atomids)):
-            tokens[0] = '$dihedral:id' + str(dihedralid)
-            tokens[1] = '@dihedral:type' + str(dihedraltype)
-            #tokens[2] = '$atom:id'+str(atomid1)
-            #tokens[3] = '$atom:id'+str(atomid2)
-            #tokens[4] = '$atom:id'+str(atomid3)
-            #tokens[5] = '$atom:id'+str(atomid4)
-            tokens[2] = '$atom:' + atomids_int2name[atomid1]
-            tokens[3] = '$atom:' + atomids_int2name[atomid2]
-            tokens[4] = '$atom:' + atomids_int2name[atomid3]
-            tokens[5] = '$atom:' + atomids_int2name[atomid4]
-
-            needed_dihedralids.add(dihedralid)
-            needed_dihedraltypes.add(dihedraltype)
-            l_data_dihedrals[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-            i_line += 1
-            # else:
-            #    del l_data_dihedrals[i_line]
-
-        # delete data_dihedral_coeffs for dihedraltypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_dihedral_coeffs):
-            line = l_data_dihedral_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_dihedral_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_dihedral_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # --- class2specific ----
-        # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion,
-        #                 AngleAngleTorsion, and BondBond13 Coeffs
-        # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-        #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-        #       THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't
-        #       have to worry about dealing with "l_in_middlebondtorsion_coeffs",...
-        # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care
-        # about anymore:
-        i_line = 0
-        while i_line < len(l_data_middlebondtorsion_coeffs):
-            line = l_data_middlebondtorsion_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_middlebondtorsion_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_middlebondtorsion_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_endbondtorsion_coeffs):
-            line = l_data_endbondtorsion_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_endbondtorsion_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_endbondtorsion_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # delete data_angletorsion_coeffs for dihedraltypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_angletorsion_coeffs):
-            line = l_data_angletorsion_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_angletorsion_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_angletorsion_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # delete data_angleangletorsion_coeffs for dihedraltypes we don't care
-        # about anymore:
-        i_line = 0
-        while i_line < len(l_data_angleangletorsion_coeffs):
-            line = l_data_angleangletorsion_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_angleangletorsion_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_angleangletorsion_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # delete data_bondbond13_coeffs for dihedraltypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_bondbond13_coeffs):
-            line = l_data_bondbond13_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype = Intify(tokens[0])
-            if (not (dihedraltype in needed_dihedraltypes)):
-                del l_data_bondbond13_coeffs[i_line]
-            else:
-                tokens[0] = '@dihedral:type' + str(dihedraltype)
-                l_data_bondbond13_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # --- end of class2specific ----
-
-        # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore:
-        for dihedraltype in needed_dihedraltypes:
-            assert(type(dihedraltype) is int)
-            if ((min_needed_dihedraltype == None) or
-                    (min_needed_dihedraltype > dihedraltype)):
-                min_needed_dihedraltype = dihedraltype
-            if ((max_needed_dihedraltype == None) or
-                    (max_needed_dihedraltype < dihedraltype)):
-                max_needed_dihedraltype = dihedraltype
-        for dihedralid in needed_dihedralids:
-            assert(type(dihedralid) is int)
-            if ((min_needed_dihedralid == None) or
-                    (min_needed_dihedralid > dihedralid)):
-                min_needed_dihedralid = dihedralid
-            if ((max_needed_dihedralid == None) or
-                    (max_needed_dihedralid < dihedralid)):
-                max_needed_dihedralid = dihedralid
-
-        i_line = 0
-        while i_line < len(l_in_dihedral_coeffs):
-            line = l_in_dihedral_coeffs[i_line]
-            tokens = line.strip().split()
-            dihedraltype_str = tokens[1]
-
-            if ('*' in dihedraltype_str):
-                dihedraltype_tokens = dihedraltype_str.split('*')
-
-                if dihedraltype_tokens[0] == '':
-                    i_a = min_needed_dihedraltype
-                else:
-                    i_a = Intify(dihedraltype_tokens[0])
-
-                if dihedraltype_tokens[1] == '':
-                    i_b = max_needed_dihedraltype
-                else:
-                    i_b = Intify(dihedraltype_tokens[1])
-
-            else:
-                i_a = i_b = Intify(dihedraltype_str)
-
-            if i_a < min_needed_dihedraltype:
-                i_a = min_needed_dihedraltype
-            if i_b > max_needed_dihedraltype:
-                i_b = max_needed_dihedraltype
-
-            # if i_a == i_b:
-            #    i_str = '@dihedral:type'+str(i_a)
-            #    tokens[1] = i_str
-            # else:
-            #    i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}'
-
-            if ('*' in dihedraltype_str):
-                del l_in_dihedral_coeffs[i_line]
-                for i in range(i_a, i_b + 1):
-                    if (i in needed_dihedraltypes):
-                        tokens[1] = '@dihedral:type' + str(i)
-                        l_in_dihedral_coeffs.insert(i_line,
-                                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-                        i_line += 1
-            else:
-                if i_a < i_b:
-                    raise InputError('Error: number of dihedral types in data file is not consistent with the\n'
-                                     '       number of dihedral types you have define dihedral_coeffs for.\n')
-                if (i_a == i_b) and (i_a in needed_dihedraltypes):
-                    tokens[1] = '@dihedral:type' + str(i_a)
-                    l_in_dihedral_coeffs[i_line] = (
-                        ' ' * indent) + (' '.join(tokens) + '\n')
-                    i_line += 1
-                else:
-                    del l_in_dihedral_coeffs[i_line]
-
-        # --- IMPROPERS AND IMPROPER COEFFS ---
-
-        # delete lines from data_impropers if they involve atoms we don't care
-        # about
-        i_line = 0
-        while i_line < len(l_data_impropers):
-            line = l_data_impropers[i_line]
-            tokens = line.strip().split()
-            assert(len(tokens) == 6)
-
-            improperid = Intify(tokens[0])
-            impropertype = Intify(tokens[1])
-            atomid1 = Intify(tokens[2])
-            atomid2 = Intify(tokens[3])
-            atomid3 = Intify(tokens[4])
-            atomid4 = Intify(tokens[5])
-            # if ((atomid1 in needed_atomids) and
-            #    (atomid2 in needed_atomids)):
-            tokens[0] = '$improper:id' + str(improperid)
-            tokens[1] = '@improper:type' + str(impropertype)
-            #tokens[2] = '$atom:id'+str(atomid1)
-            #tokens[3] = '$atom:id'+str(atomid2)
-            #tokens[4] = '$atom:id'+str(atomid3)
-            #tokens[5] = '$atom:id'+str(atomid4)
-            tokens[2] = '$atom:' + atomids_int2name[atomid1]
-            tokens[3] = '$atom:' + atomids_int2name[atomid2]
-            tokens[4] = '$atom:' + atomids_int2name[atomid3]
-            tokens[5] = '$atom:' + atomids_int2name[atomid4]
-
-            needed_improperids.add(improperid)
-            needed_impropertypes.add(impropertype)
-            l_data_impropers[i_line] = (' ' * indent) + (' '.join(tokens) + '\n')
-            i_line += 1
-            # else:
-            #    del l_data_impropers[i_line]
-
-        # delete data_improper_coeffs for impropertypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_improper_coeffs):
-            line = l_data_improper_coeffs[i_line]
-            tokens = line.strip().split()
-            impropertype = Intify(tokens[0])
-            if (not (impropertype in needed_impropertypes)):
-                del l_data_improper_coeffs[i_line]
-            else:
-                tokens[0] = '@improper:type' + str(impropertype)
-                l_data_improper_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-
-        # --- class2specific ----
-        # Do the same for AngleAngle Coeffs
-        # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-        #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-        #       THERE ARE NO "angleangle_coeff" commands, etc...so we don't
-        #       have to worry about dealing with "l_in_angleangle_coeffs",...
-        # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore:
-        # delete data_angleangle_coeffs for impropertypes we don't care about
-        # anymore:
-        i_line = 0
-        while i_line < len(l_data_angleangle_coeffs):
-            line = l_data_angleangle_coeffs[i_line]
-            tokens = line.strip().split()
-            impropertype = Intify(tokens[0])
-            if (not (impropertype in needed_impropertypes)):
-                del l_data_angleangle_coeffs[i_line]
-            else:
-                tokens[0] = '@improper:type' + str(impropertype)
-                l_data_angleangle_coeffs[i_line] = (
-                    ' ' * indent) + (' '.join(tokens) + '\n')
-                i_line += 1
-        # --- end of class2specific ----
-
-        # delete in_improper_coeffs for impropertypes we don't care about anymore:
-        for impropertype in needed_impropertypes:
-            assert(type(impropertype) is int)
-            if ((min_needed_impropertype == None) or
-                    (min_needed_impropertype > impropertype)):
-                min_needed_impropertype = impropertype
-            if ((max_needed_impropertype == None) or
-                    (max_needed_impropertype < impropertype)):
-                max_needed_impropertype = impropertype
-        for improperid in needed_improperids:
-            assert(type(improperid) is int)
-            if ((min_needed_improperid == None) or
-                    (min_needed_improperid > improperid)):
-                min_needed_improperid = improperid
-            if ((max_needed_improperid == None) or
-                    (max_needed_improperid < improperid)):
-                max_needed_improperid = improperid
-
-        i_line = 0
-        while i_line < len(l_in_improper_coeffs):
-            line = l_in_improper_coeffs[i_line]
-            tokens = line.strip().split()
-            impropertype_str = tokens[1]
-
-            if ('*' in impropertype_str):
-                impropertype_tokens = impropertype_str.split('*')
-
-                if impropertype_tokens[0] == '':
-                    i_a = min_needed_impropertype
-                else:
-                    i_a = Intify(impropertype_tokens[0])
-
-                if impropertype_tokens[1] == '':
-                    i_b = max_needed_impropertype
-                else:
-                    i_b = Intify(impropertype_tokens[1])
-
-            else:
-                i_a = i_b = Intify(impropertype_str)
-
-            if i_a < min_needed_impropertype:
-                i_a = min_needed_impropertype
-            if i_b > max_needed_impropertype:
-                i_b = max_needed_impropertype
-
-            # if i_a == i_b:
-            #    i_str = '@improper:type'+str(i_a)
-            #    tokens[1] = i_str
-            # else:
-            #    i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}'
-
-            if ('*' in impropertype_str):
-                del l_in_improper_coeffs[i_line]
-                for i in range(i_a, i_b + 1):
-                    if (i in needed_impropertypes):
-                        tokens[1] = '@improper:type' + str(i)
-                        l_in_improper_coeffs.insert(i_line,
-                                                    (' ' * indent) + (' '.join(tokens) + '\n'))
-                        i_line += 1
-            else:
-                if i_a < i_b:
-                    raise InputError('Error: number of improper types in data file is not consistent with the\n'
-                                     '       number of improper types you have define improper_coeffs for.\n')
-                if (i_a == i_b) and (i_a in needed_impropertypes):
-                    tokens[1] = '@improper:type' + str(i_a)
-                    l_in_improper_coeffs[i_line] = (
-                        ' ' * indent) + (' '.join(tokens) + '\n')
-                    i_line += 1
-                else:
-                    del l_in_improper_coeffs[i_line]
-
-        # --- GROUPS ---
-
-        # Now parse through all of the "group" commands and try and figure
-        # out if any of these groups contain any of the atoms we are keeping.
-        # If so, then save the group and write it out.
-        # (I hate trying to parse this kind of text.)
-
-        # if len(l_in_group) > 0:
-        #    sys.stderr.write('\n'
-        #                     ' --groups--  Attempting to parse \"group\" commands.\n'
-        #                     '         This may cause '+g_program_name+' to crash.\n'
-        #                     '         If so, comment out all group commands in your input script(s), and\n'
-        #                     '         try again.  (And please report the error. -Andrew 2017-10)\n')
-
-        i_line = 0
-        groups_needed = set(['all'])
-        while i_line < len(l_in_group):
-            line = l_in_group[i_line]
-            tokens = line.strip().split()
-            delete_this_command = False
-            explicit_definition = False
-            if len(tokens) < 3:
-                delete_this_command = True
-            group_name = tokens[1]
-            specifier_style = tokens[2]
-            str_logical = ''
-            str_selection = ''
-            if specifier_style[0:4] == 'type':
-                str_logical += specifier_style[4:]
-                explicit_definition = True
-                specifier_style = 'type'
-            elif specifier_style == 'id':
-                str_logical += specifier_style[2:]
-                explicit_definition = True
-                specifier_style = 'id'
-            elif specifier_style == 'molecule':
-                str_logical += specifier_style[8:]
-                specifier_style = 'molecule'
-                explicit_definition = True
-
-            if explicit_definition:
-                i_token_sel_min = 3
-                if len(tokens) <= i_token_sel_min:
-                    sys.stderr.write('WARNING: possible syntax error on this line:\n'
-                                     + '        ' + l_in_group[i_line] + '\n')
-                    delete_this_command = True
-                if str_logical == '':
-                    str_logical = tokens[i_token_sel_min]
-                    if not str_logical[0].isdigit():
-                        i_token_sel_min += 1
-                        if len(tokens) <= i_token_sel_min:
-                            tokens.append('')
-                else:
-                    tokens.insert(i_token_sel_min, str_logical)
-
-                i_token_sel_max = len(tokens) - 1
-
-                for i in range(i_token_sel_min, len(tokens)):
-                    if tokens[i].isdigit():
-                        break
-                    else:
-                        i_token_sel_max = i
-
-                assert(len(tokens) > i_token_sel_min)
-
-                if str_logical[0:2] in ('<=', '>=', '==', '!=', '<>'):
-                    tokens[i_token_sel_min] = str_logical[
-                        2:] + tokens[i_token_sel_min]
-                    str_logical = str_logical[0:2]
-                    if str_logical == '<=':
-                        l_group_selection = [(None, int(tokens[i_token_sel_min]))]
-                    elif str_logical == '>=':
-                        l_group_selection = [(int(tokens[i_token_sel_min]), None)]
-                    elif str_logical == '==':
-                        l_group_selection = [(int(tokens[i_token_sel_min]),
-                                              int(tokens[i_token_sel_min]))]
-                    elif str_logical == '!=':
-                        l_group_selection = [(None, int(tokens[i_token_sel_min]) - 1),
-                                             (int(tokens[i_token_sel_min]) + 1, None)]
-                    elif str_logical == '<>':
-                        l_group_selection = [(int(tokens[i_token_sel_min]),
-                                              int(tokens[i_token_sel_max]))]
-
-                elif str_logical[0:1] in ('<', '>'):
-                    tokens[i_token_sel_min] = str_logical[
-                        1:] + tokens[i_token_sel_min]
-                    str_logical = str_logical[0:1]
-                    if str_logical == '<':
-                        l_group_selection = [
-                            (None, int(tokens[i_token_sel_min]) - 1)]
-                    elif str_logical == '>':
-                        l_group_selection = [
-                            (int(tokens[i_token_sel_min]) + 1, None)]
-                else:
-                    str_selection = ' '.join(
-                        tokens[i_token_sel_min:i_token_sel_max + 1])
-                    l_group_selection = LammpsSelectToIntervals(str_selection,
-                                                                slice_delim=':',
-                                                                or_delim=' ')
-
-                mn, mx = IntervalListToMinMax(l_group_selection)
-                if mn == None:
-                    mn = 1
-                filtered_selection = []
-                if specifier_style == 'type':
-                    if mx == None:
-                        mx = max_needed_atomtype
-                    for i in range(mn, mx + 1):
-                        if (BelongsToSel(i, l_group_selection)
-                                and (i in needed_atomtypes)):
-                            filtered_selection.append((i, i))
-                elif specifier_style == 'id':
-                    if mx == None:
-                        mx = max_needed_atomid
-                    for i in range(mn, mx + 1):
-                        if (BelongsToSel(i, l_group_selection)
-                                and (i in needed_atomids)):
-                            filtered_selection.append((i, i))
-                elif specifier_style == 'molecule':
-                    if mx == None:
-                        mx = max_needed_molid
-                    for i in range(mn, mx + 1):
-                        if (BelongsToSel(i, l_group_selection)
-                                and (i in needed_molids)):
-                            filtered_selection.append((i, i))
-
-                MergeIntervals(filtered_selection)
-
-                if len(filtered_selection) > 0:
-
-                    tokens = ['group', group_name, specifier_style]
-                    for interval in filtered_selection:
-                        a = interval[0]
-                        b = interval[1]
-
-                        if specifier_style == 'type':
-                            if a == b:
-                                tokens.append('@atom:type' + str(a))
-                            else:
-                                tokens.append('@{atom:type' + str(a) +
-                                              '}:@{atom:type' + str(b) + '}')
-
-                        if specifier_style == 'id':
-                            if a == b:
-                                tokens.append('$atom:id' + str(a))
-                            else:
-                                tokens.append('${atom:id' + str(a)
-                                              + '}:${atom:id' + str(b) + '}')
-
-                        if specifier_style == 'molecule':
-                            if a == b:
-                                tokens.append('$mol:id' + str(a))
-                            else:
-                                tokens.append('${mol:id' + str(a) +
-                                              '}:${mol:id' + str(b) + '}')
-
-                    # Commenting out next two lines.  (This is handled later.)
-                    #l_in_group[i_line] = ' '.join(tokens)
-                    # groups_needed.add(group_name)
-
-                else:
-                    delete_this_command = True
-
-            else:
-                if len(tokens) > 3:
-                    if tokens[2] == 'union':
-                        i_token = 3
-                        while i_token < len(tokens):
-                            if not (tokens[i_token] in groups_needed):
-                                del tokens[i_token]
-                            else:
-                                i_token += 1
-                        # if none of the groups contain atoms we need,
-                        # then delete the entire command
-                        if len(tokens) <= 3:
-                            delete_this_command = True
-                    elif tokens[2] == 'intersect':
-                        i_token = 3
-                        while i_token < len(tokens):
-                            if not (tokens[i_token] in groups_needed):
-                                # if any of the groups we need are empty
-                                # then delete the command
-                                delete_this_command = True
-                                break
-                            i_token += 1
-                    elif (tokens[2] == 'subtract') and (len(tokens) >= 5):
-                        if not (tokens[3] in groups_needed):
-                            delete_this_command = True
-                        i_token = 4
-                        while i_token < len(tokens):
-                            if not (tokens[i_token] in groups_needed):
-                                del tokens[i_token]
-                            else:
-                                i_token += 1
-                    else:
-                        # Otherwise I don't recongize the syntax of this
-                        # group command.  In that case, I just delete it.
-                        delete_this_command = True
-
-                elif tokens[2] == 'clear':
-                    pass
-                elif tokens[2] == 'delete':
-                    pass
-                else:
-                    delete_this_command = True
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_group[i_line].rstrip() + '\"\n')
-                del l_in_group[i_line]
-            else:
-                groups_needed.add(group_name)
-                l_in_group[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        # --- fix rigid ---
-
-        i_line = 0
-        while i_line < len(l_in_fix_rigid):
-            line = l_in_fix_rigid[i_line]
-            tokens = line.strip().split()
-            if len(tokens) < 4:
-                break
-            fixid = tokens[1]
-            group_name = tokens[2]
-            delete_this_command = True
-            assert(tokens[3].find('rigid') == 0)
-            if group_name in groups_needed:
-                delete_this_command = False
-
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_fix_rigid[i_line].rstrip() + '\"\n')
-                del l_in_fix_rigid[i_line]
-            else:
-                l_in_fix_rigid[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        # --- set ---
-
-        i_line = 0
-        while i_line < len(l_in_set):
-            line = l_in_set[i_line]
-            tokens = line.strip().split()
-            l_new_set_commands = []
-            l_new_set_static_commands = []
-            if len(tokens) < 4:
-                break
-            if tokens[1] == 'type':
-                pattern = tokens[2].split('*')
-                if pattern[0] == '':
-                    types_lo = min_needed_atomtype
-                else:
-                    types_lo = types_hi = int(pattern[0])
-                    if types_lo < min_needed_atomtype:
-                        types_lo = min_needed_atomtype
-                if len(pattern)  == 2:
-                    if pattern[1] == '':
-                        types_hi = max_needed_atomtype
-                    else:
-                        types_hi = min(int(pattern[1]), max_needed_atomtype)
-                for i in range(types_lo, types_hi+1):
-                    if i in needed_atomtypes:
-                        l_new_set_static_commands.append((' ' * indent) +
-                                                         ' '.join(tokens[0:2])+' '+
-                                                         '@atom:type'+str(i) + ' ' +
-                                                         ' '.join(tokens[3:]))
-            elif tokens[1] == 'atom':
-                pattern = tokens[2].split('*')
-                if pattern[0] == '':
-                    atomids_lo = min_needed_atomid
-                else:
-                    atomids_lo = atomids_hi = int(pattern[0])
-                    if atomids_lo < min_needed_atomid:
-                        atomids_lo = min_needed_atomid
-                if len(pattern)  == 2:
-                    if pattern[1] == '':
-                        atomids_hi = max_needed_atomid
-                    else:
-                        atomids_hi = min(int(pattern[1]), max_needed_atomid)
-                for i in range(atomids_lo, atomids_hi+1):
-                    if i in needed_atomids:
-                        l_new_set_commands.append((' ' * indent) +
-                                                  ' '.join(tokens[0:2])+' '+
-                                                  str(i) + ' ' +
-                                                  ' '.join(tokens[3:]))
-            elif tokens[1] == 'mol':
-                pattern = tokens[2].split('*')
-                if pattern[0] == '':
-                    molids_lo = min_needed_molid
-                else:
-                    molids_lo = molids_hi = int(pattern[0])
-                    if molids_lo < min_needed_molid:
-                        molids_lo = min_needed_molid
-                if len(pattern)  == 2:
-                    if pattern[1] == '':
-                        molids_hi = max_needed_molid
-                    else:
-                        molids_hi = min(int(pattern[1]), max_needed_molid)
-                for i in range(molids_lo, molids_hi+1):
-                    if i in needed_molids:
-                        l_new_set_commands.append(' '.join(tokens[0:2])+' '+
-                                                  str(i) + ' ' +
-                                                  ' '.join(tokens[3:]))
-            elif tokens[0] == 'group':
-                group_name = tokens[2]
-                if group_name in groups_needed:
-                    l_new_set_static_commands = [l_in_set[i_line]]
-
-            if len(l_new_set_commands) > 0:
-                l_in_set[i_line:i_line+1] = l_new_set_commands
-                i_line += len(l_new_set_commands)
-            elif len(l_new_set_static_commands) > 0:
-                l_in_set_static += l_new_set_static_commands
-                del l_in_set[i_line]
-            else:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_set[i_line].rstrip() + '\"\n')
-                del l_in_set[i_line]
-            
-
-        # --- fix shake ---
-
-        i_line = 0
-        while i_line < len(l_in_fix_shake):
-            line = l_in_fix_shake[i_line]
-            tokens = line.strip().split()
-            if len(tokens) < 4:
-                break
-            fixid = tokens[1]
-            group_name = tokens[2]
-            delete_this_command = True
-            assert(tokens[3].find('shake') == 0)
-
-            #  parse the list of angle types
-            #i_token = tokens.index('a')
-            for i_token in range(0, len(tokens)):
-                if tokens[i_token] == 'a':
-                    break
-            if i_token != len(tokens):
-                i_token += 1
-                while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                    # delete angle types from the list which
-                    # do not belong to the selection
-                    btype = int(tokens[i_token])
-                    if int(tokens[i_token]) in needed_angletypes:
-                        tokens[i_token] = '@angle:type' + tokens[i_token]
-                        i_token += 1
-                        delete_this_command = False
-                    else:
-                        del tokens[i_token]
-
-            #  parse the list of bond types
-            #i_token = tokens.index('b')
-            for i_token in range(0, len(tokens)):
-                if tokens[i_token] == 'b':
-                    break
-            if i_token != len(tokens):
-                i_token += 1
-                while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                    # delete bond types from the list which
-                    # do not belong to the selection
-                    btype = int(tokens[i_token])
-                    if int(tokens[i_token]) in needed_bondtypes:
-                        tokens[i_token] = '@bond:type' + tokens[i_token]
-                        i_token += 1
-                        delete_this_command = False
-                    else:
-                        del tokens[i_token]
-
-            #  parse the list of atom types
-            # i_token = tokens.index('t')
-            for i_token in range(0, len(tokens)):
-                if tokens[i_token] == 't':
-                    break
-            if i_token != len(tokens):
-                i_token += 1
-                while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                    # delete atom types from the list which
-                    # do not belong to the selection
-                    btype = int(tokens[i_token])
-                    if int(tokens[i_token]) in needed_atomtypes:
-                        tokens[i_token] = '@atom:type' + tokens[i_token]
-                        i_token += 1
-                        delete_this_command = False
-                    else:
-                        del tokens[i_token]
-
-            #  Selecting atoms by mass feature should still work, so we
-            #  don't need to delete or ignore these kinds of commands.
-            # for i_token in range(0, len(tokens)):
-            #    if tokens[i_token] == 'm':
-            #        break
-            # if i_token != len(tokens):
-            #    delete_this_command = True
-
-            if 'mol' in tokens:
-                delete_this_command = True
-
-            if not (group_name in groups_needed):
-                delete_this_command = True
-
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_fix_shake[i_line].rstrip() + '\"\n')
-                del l_in_fix_shake[i_line]
-            else:
-                l_in_fix_shake[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        # --- fix poems ---
-
-        i_line = 0
-        while i_line < len(l_in_fix_poems):
-            line = l_in_fix_poems[i_line]
-            tokens = line.strip().split()
-            if len(tokens) < 4:
-                break
-            fixid = tokens[1]
-            group_name = tokens[2]
-            delete_this_command = True
-            assert(tokens[3].find('poems') == 0)
-            if group_name in groups_needed:
-                delete_this_command = False
-            if tokens[4] != 'molecule':
-                delete_this_command = True
-                sys.stderr.write('WARNING: ' + g_program_name + ' ONLY supports \"fix poems\" commands\n'
-                                 '         which use the \"molecule\" keyword.\n')
-            if tokens[4] == 'file':
-                sys.stderr.write('         If you want use external files with fix poems, then you will have to\n'
-                                 '         generate the file yourself.  You ask use moltemplate to generate\n'
-                                 '         this file for you, by manually adding a section at the end of your\n'
-                                 '         final .LT file (eg. \"system.lt\") which resembles the following:\n\n'
-                                 'write(\"poems_file.txt\") {\n'
-                                 '  1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n'
-                                 '  2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n'
-                                 '  3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n'
-                                 '  : :   etc...\n'
-                                 '}\n\n'
-                                 '      ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n'
-                                 '         unique (full,long) id-names for the atoms in each rigid body.\n'
-                                 '         This will insure the atom-id numbers in this file are correct.\n'
-
-                                 '         See the documentation for fix poems for details.\n')
-
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_fix_poems[i_line].rstrip() + '\"\n')
-                del l_in_fix_poems[i_line]
-            else:
-                l_in_fix_poems[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        # --- fix qeq ---
-
-        i_line = 0
-        while i_line < len(l_in_fix_qeq):
-            line = l_in_fix_qeq[i_line]
-            tokens = line.strip().split()
-            if len(tokens) < 4:
-                break
-            fixid = tokens[1]
-            group_name = tokens[2]
-            delete_this_command = True
-            assert(tokens[3].find('qeq') == 0)
-            if group_name in groups_needed:
-                delete_this_command = False
-
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_fix_qeq[i_line].rstrip() + '\"\n')
-                del l_in_fix_qeq[i_line]
-            else:
-                l_in_fix_qeq[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        # --- fix qmmm ---
-
-        i_line = 0
-        while i_line < len(l_in_fix_qmmm):
-            line = l_in_fix_qmmm[i_line]
-            tokens = line.strip().split()
-            if len(tokens) < 4:
-                break
-            fixid = tokens[1]
-            group_name = tokens[2]
-            delete_this_command = True
-            assert(tokens[3].find('qmmm') == 0)
-            if group_name in groups_needed:
-                delete_this_command = False
-
-            if delete_this_command:
-                sys.stderr.write('WARNING: Ignoring line \n\"' +
-                                 l_in_fix_qmmm[i_line].rstrip() + '\"\n')
-                del l_in_fix_qmmm[i_line]
-            else:
-                l_in_fix_qmmm[i_line] = (' ' * indent) + ' '.join(tokens) + '\n'
-                i_line += 1
-
-        ########################################
-        ###  Now begin writing the template. ###
-        ########################################
-
-        if not some_pair_coeffs_read:
-            sys.stderr.write('Warning: No \"pair coeffs\" set.\n'
-                             '         (No interactions between non-bonded atoms defined.)\n')
-            no_warnings = False
-
-        # sys.stderr.write('Writing ttree data to standard out.\n'
-        #                 '       You can redirect this to a file using:\n'+
-        #                 '   '+' '.join(sys.argv)+' > filename.ttree\n'
-        #                 '        ----------------------\n')
-
-        if mol_name != '':
-            sys.stdout.write(mol_name + ' {\n')
-
-        if len(l_in_init) > 0:
-            sys.stdout.write('\n  ### LAMMPS commands for initialization\n'
-                             '  ### (These can be overridden later.)\n\n')
-            l_in_init.insert(0, (' ' * cindent) +
-                             'write_once(\"' + in_init + '\") {\n')
-            l_in_init.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_init))
-        if len(l_in_settings) > 0:
-            sys.stdout.write('\n  ### LAMMPS commands for settings\n'
-                             '  ### (These can be overridden later.)\n\n')
-            l_in_settings.insert(0, (' ' * cindent) +
-                                 'write_once(\"' + in_settings + '\") {\n')
-            l_in_settings.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_settings))
-            non_empty_output = True
-        if len(l_in_masses) > 0:
-            l_in_masses.insert(0, (' ' * cindent) +
-                               'write_once(\"' + in_settings + '\") {\n')
-            l_in_masses.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_masses))
-            non_empty_output = True
-
-        if remove_coeffs_from_data_file:
-            if len(l_data_pair_coeffs) > 0:
-                for line in l_data_pair_coeffs:
-                    tokens = line.strip().split()
-                    atomtype_str = tokens[0]
-                    l_in_pair_coeffs.append((' ' * cindent) + '  pair_coeff ' + atomtype_str +
-                                            ' ' + atomtype_str + ' ' + ' '.join(tokens[1:]) + '\n')
-                l_data_pair_coeffs = []
-            if len(l_data_pairij_coeffs) > 0:
-                for line in l_data_pairij_coeffs:
-                    l_in_pair_coeffs.append(
-                        (' ' * cindent) + '  pair_coeff ' + line.strip() + '\n')
-                    l_data_pairij_coeffs = []
-        if len(l_in_pair_coeffs) > 0:
-            l_in_pair_coeffs.insert(0, (' ' * cindent) +
-                                    'write_once(\"' + in_settings + '\") {\n')
-            l_in_pair_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_pair_coeffs))
-            non_empty_output = True
-
-        if (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)):
-            for line in l_data_bond_coeffs:
-                l_in_bond_coeffs.append(
-                    (' ' * cindent) + '  bond_coeff ' + line.strip() + '\n')
-                l_data_bond_coeffs = []
-        if len(l_in_bond_coeffs) > 0:
-            l_in_bond_coeffs.insert(0, (' ' * cindent) +
-                                    'write_once(\"' + in_settings + '\") {\n')
-            l_in_bond_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_bond_coeffs))
-            non_empty_output = True
-
-        if (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)):
-            for line in l_data_angle_coeffs:
-                l_in_angle_coeffs.append(
-                    (' ' * cindent) + '  angle_coeff ' + line.strip() + '\n')
-                l_data_angle_coeffs = []
-            for line in l_data_bondbond_coeffs:
-                tokens = line.strip().split()
-                l_in_angle_coeffs.append(
-                    (' ' * cindent) + '  angle_coeff ' + tokens[0] + ' bb ' + ' '.join(tokens[1:]) + '\n')
-                l_data_bondbond_coeffs = []
-            for line in l_data_bondangle_coeffs:
-                tokens = line.strip().split()
-                l_in_angle_coeffs.append(
-                    (' ' * cindent) + '  angle_coeff ' + tokens[0] + ' ba ' + ' '.join(tokens[1:]) + '\n')
-                l_data_bondangle_coeffs = []
-        if len(l_in_angle_coeffs) > 0:
-            l_in_angle_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n')
-            l_in_angle_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_angle_coeffs))
-            non_empty_output = True
-
-        if (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)):
-            for line in l_data_dihedral_coeffs:
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + line.strip() + '\n')
-                l_data_dihedral_coeffs = []
-
-            for line in l_data_middlebondtorsion_coeffs:
-                tokens = line.strip().split()
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + tokens[0] + ' mbt ' + ' '.join(tokens[1:]) + '\n')
-                l_data_middlebondtorsion_coeffs = []
-
-            for line in l_data_endbondtorsion_coeffs:
-                tokens = line.strip().split()
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + tokens[0] + ' ebt ' + ' '.join(tokens[1:]) + '\n')
-                l_data_endbondtorsion_coeffs = []
-
-            for line in l_data_angletorsion_coeffs:
-                tokens = line.strip().split()
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + tokens[0] + ' at ' + ' '.join(tokens[1:]) + '\n')
-                l_data_angletorsion_coeffs = []
-
-            for line in l_data_angleangletorsion_coeffs:
-                tokens = line.strip().split()
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + tokens[0] + ' aat ' + ' '.join(tokens[1:]) + '\n')
-                l_data_angleangletorsion_coeffs = []
-
-            for line in l_data_bondbond13_coeffs:
-                tokens = line.strip().split()
-                l_in_dihedral_coeffs.append(
-                    (' ' * cindent) + '  dihedral_coeff ' + tokens[0] + ' bb13 ' + ' '.join(tokens[1:]) + '\n')
-                l_data_bondbond13_coeffs = []
-
-        if len(l_in_dihedral_coeffs) > 0:
-            l_in_dihedral_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n')
-            l_in_dihedral_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_dihedral_coeffs))
-            non_empty_output = True
-
-        if (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)):
-            for line in l_data_improper_coeffs:
-                l_in_improper_coeffs.append(
-                    (' ' * cindent) + '  improper_coeff ' + line.strip() + '\n')
-                l_data_improper_coeffs = []
-
-            for line in l_data_angleangle_coeffs:
-                tokens = line.strip().split()
-                l_in_improper_coeffs.append(
-                    (' ' * cindent) + '  improper_coeff ' + tokens[0] + ' aa ' + ' '.join(tokens[1:]) + '\n')
-                l_data_angleangle_coeffs = []
-
-        if len(l_in_improper_coeffs) > 0:
-            l_in_improper_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n')
-            l_in_improper_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_improper_coeffs))
-            non_empty_output = True
-
-        if non_empty_output:
-            sys.stdout.write('\n\n  ### DATA sections\n\n')
-
-        if len(l_data_masses) > 0:
-            l_data_masses.insert(0, (' ' * cindent) +
-                                 'write_once(\"' + data_masses + '\") {\n')
-            l_data_masses.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_masses))
-            non_empty_output = True
-        if len(l_data_bond_coeffs) > 0:
-            l_data_bond_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_bond_coeffs + '\") {\n')
-            l_data_bond_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_bond_coeffs))
-            non_empty_output = True
-        if len(l_data_angle_coeffs) > 0:
-            l_data_angle_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_angle_coeffs + '\") {\n')
-            l_data_angle_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angle_coeffs))
-            non_empty_output = True
-        if len(l_data_dihedral_coeffs) > 0:
-            l_data_dihedral_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_dihedral_coeffs + '\") {\n')
-            l_data_dihedral_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_dihedral_coeffs))
-            non_empty_output = True
-        if len(l_data_improper_coeffs) > 0:
-            l_data_improper_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_improper_coeffs + '\") {\n')
-            l_data_improper_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_improper_coeffs))
-            non_empty_output = True
-        if len(l_data_pair_coeffs) > 0:
-            l_data_pair_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_pair_coeffs + '\") {\n')
-            l_data_pair_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_pair_coeffs))
-            non_empty_output = True
-        if len(l_data_pairij_coeffs) > 0:
-            l_data_pairij_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_pairij_coeffs + '\") {\n')
-            l_data_pairij_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_pairij_coeffs))
-            non_empty_output = True
-
-        # class2 force fields:
-        if len(l_data_bondbond_coeffs) > 0:
-            l_data_bondbond_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_bondbond_coeffs + '\") {\n')
-            l_data_bondbond_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_bondbond_coeffs))
-            non_empty_output = True
-        if len(l_data_bondangle_coeffs) > 0:
-            l_data_bondangle_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_bondangle_coeffs + '\") {\n')
-            l_data_bondangle_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_bondangle_coeffs))
-            non_empty_output = True
-        if len(l_data_middlebondtorsion_coeffs) > 0:
-            l_data_middlebondtorsion_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_middlebondtorsion_coeffs + '\") {\n')
-            l_data_middlebondtorsion_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs))
-            non_empty_output = True
-        if len(l_data_endbondtorsion_coeffs) > 0:
-            l_data_endbondtorsion_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_endbondtorsion_coeffs + '\") {\n')
-            l_data_endbondtorsion_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_endbondtorsion_coeffs))
-            non_empty_output = True
-        if len(l_data_angletorsion_coeffs) > 0:
-            l_data_angletorsion_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_angletorsion_coeffs + '\") {\n')
-            l_data_angletorsion_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angletorsion_coeffs))
-            non_empty_output = True
-        if len(l_data_angleangletorsion_coeffs) > 0:
-            l_data_angleangletorsion_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_angleangletorsion_coeffs + '\") {\n')
-            l_data_angleangletorsion_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angleangletorsion_coeffs))
-            non_empty_output = True
-        if len(l_data_bondbond13_coeffs) > 0:
-            l_data_bondbond13_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_bondbond13_coeffs + '\") {\n')
-            l_data_bondbond13_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_bondbond13_coeffs))
-            non_empty_output = True
-        if len(l_data_angleangle_coeffs) > 0:
-            l_data_angleangle_coeffs.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_angleangle_coeffs + '\") {\n')
-            l_data_angleangle_coeffs.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angleangle_coeffs))
-            non_empty_output = True
-
-        # automatic generation of bonded interactions by type:
-        if len(l_data_angles_by_type) > 0:
-            l_data_angles_by_type.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_angles_by_type + '\") {\n')
-            l_data_angles_by_type.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angles_by_type))
-            non_empty_output = True
-        if len(l_data_dihedrals_by_type) > 0:
-            l_data_dihedrals_by_type.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_dihedrals_by_type + '\") {\n')
-            l_data_dihedrals_by_type.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_dihedrals_by_type))
-            non_empty_output = True
-        if len(l_data_impropers_by_type) > 0:
-            l_data_impropers_by_type.insert(
-                0, (' ' * cindent) + 'write_once(\"' + data_impropers_by_type + '\") {\n')
-            l_data_impropers_by_type.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_impropers_by_type))
-            non_empty_output = True
-
-        if len(l_data_atoms) > 0:
-            l_data_atoms.insert(0, (' ' * cindent) +
-                                'write(\"' + data_atoms + '\") {\n')
-            l_data_atoms.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_atoms))
-            non_empty_output = True
-        else:
-            sys.stderr.write('Warning: missing \"Atoms\" section.\n'
-                             '         (Did you include a LAMMPS data file in your argument list?)\n')
-            no_warnings = False
-
-        # non-point-like particles
-        if len(l_data_ellipsoids) > 0:
-            l_data_ellipsoids.insert(
-                0, (' ' * cindent) + 'write(\"' + data_ellipsoids + '\") {\n')
-            l_data_ellipsoids.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_ellipsoids))
-        if len(l_data_lines) > 0:
-            l_data_lines.insert(0, (' ' * cindent) +
-                                'write(\"' + data_lines + '\") {\n')
-            l_data_lines.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_lines))
-        if len(l_data_triangles) > 0:
-            l_data_triangles.insert(0, (' ' * cindent) +
-                                    'write(\"' + data_triangles + '\") {\n')
-            l_data_triangles.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_triangles))
-
-        # DO NOT WRITE OUT VELOCITY DATA
-        # (Why: because it makes it difficult to combine this molecular template
-        #  with molecule templates from other sources which lack velocity data.
-        #  LAMMPS (and topotools) will crash if the number of entries in the
-        #  Velocities section of a data file does not match the number of atoms.)
-        # COMMENTING OUT:
-        # if len(l_data_velocities) > 0:
-        #    l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n')
-        #    l_data_velocities.append((' '*cindent)+'}\n')
-        #    sys.stdout.write('\n')
-        #    sys.stdout.write(''.join(l_data_velocities))
-        if len(l_data_bonds) > 0:
-            l_data_bonds.insert(0, (' ' * cindent) +
-                                'write(\"' + data_bonds + '\") {\n')
-            l_data_bonds.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_bonds))
-            non_empty_output = True
-        if len(l_data_angles) > 0:
-            l_data_angles.insert(0, (' ' * cindent) +
-                                 'write(\"' + data_angles + '\") {\n')
-            l_data_angles.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_angles))
-            non_empty_output = True
-        if len(l_data_dihedrals) > 0:
-            l_data_dihedrals.insert(0, (' ' * cindent) +
-                                    'write(\"' + data_dihedrals + '\") {\n')
-            l_data_dihedrals.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_dihedrals))
-            non_empty_output = True
-        if len(l_data_impropers) > 0:
-            l_data_impropers.insert(0, (' ' * cindent) +
-                                    'write(\"' + data_impropers + '\") {\n')
-            l_data_impropers.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_data_impropers))
-            non_empty_output = True
-
-        if len(l_in_group) > 0:
-            no_warnings = False
-            l_in_group.insert(0, (' ' * cindent) +
-                              'write(\"' + in_settings + '\") {\n')
-            l_in_group.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_group))
-            # sys.stderr.write('######################################################\n'
-            #                 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n'
-            #                 '         Please check to make sure that the group(s) generated by\n'
-            #                 '         '+g_program_name+' contain the correct atoms.  (-Andrew 2017-10)\n'
-            #                 '######################################################\n')
-            assert(non_empty_output)
-
-        if len(l_in_set) > 0:
-            l_in_set.insert(0, ((' ' * cindent) +
-                                'write(\"' + in_settings + '\") {'))
-            l_in_set.append((' ' * cindent) + '} # end of list of \"set\" commands\n')
-            sys.stdout.write('\n')
-            sys.stdout.write((' ' * cindent) + '# list of \"set\" commands:\n')
-            sys.stdout.write('\n'.join(l_in_set))
-
-        if len(l_in_set_static) > 0:
-            l_in_set_static.insert(0, ((' ' * cindent) +
-                                       'write_once(\"' + in_settings + '\") {'))
-            l_in_set_static.append((' ' * cindent) + '} # end of list of (static) \"set\" commands\n')
-            sys.stdout.write('\n')
-            sys.stdout.write((' ' * cindent) + '# list of (static) \"set\" commands:\n')
-            sys.stdout.write('\n'.join(l_in_set_static))
-
-        if len(l_in_fix_rigid) > 0:
-            no_warnings = False
-            l_in_fix_rigid.insert(0, (' ' * cindent) +
-                                  'write(\"' + in_settings + '\") {\n')
-            l_in_fix_rigid.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_fix_rigid))
-            sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n'
-                             '         Please make sure that the fix group(s) are defined correctly.\n'
-                             '######################################################\n')
-            assert(non_empty_output)
-
-        if len(l_in_fix_shake) > 0:
-            no_warnings = False
-            l_in_fix_shake.insert(0, (' ' * cindent) +
-                                  'write(\"' + in_settings + '\") {\n')
-            l_in_fix_shake.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_fix_shake))
-            sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n'
-                             '         Please check to make sure that the fix group(s) are defined correctly,\n'
-
-                             '         and also check that the atom, bond, and angle types are correct.\n'
-                             '######################################################\n')
-            assert(non_empty_output)
-
-        if len(l_in_fix_poems) > 0:
-            no_warnings = False
-            l_in_fix_poems.insert(0, (' ' * cindent) +
-                                  'write(\"' + in_settings + '\") {\n')
-            l_in_fix_poems.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_fix_poems))
-            sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n'
-                             '         Please make sure that the fix group(s) are defined correctly.\n'
-                             '######################################################\n')
-            assert(non_empty_output)
-
-        if len(l_in_fix_qeq) > 0:
-            no_warnings = False
-            l_in_fix_qeq.insert(0, (' ' * cindent) +
-                                'write(\"' + in_settings + '\") {\n')
-            l_in_fix_qeq.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_fix_qeq))
-            sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n'
-                             '         Please make sure that the fix group(s) are defined correctly.\n'
-                             '######################################################\n')
-            assert(non_empty_output)
-
-        if len(l_in_fix_qmmm) > 0:
-            no_warnings = False
-            l_in_fix_qmmm.insert(0, (' ' * cindent) +
-                                 'write(\"' + in_settings + '\") {\n')
-            l_in_fix_qmmm.append((' ' * cindent) + '}\n')
-            sys.stdout.write('\n')
-            sys.stdout.write(''.join(l_in_fix_qmmm))
-            sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n'
-                             '         Please make sure that the fix group(s) are defined correctly.\n'
-                             '######################################################\n')
-            assert(non_empty_output)
-
-        if mol_name != '':
-            sys.stdout.write('\n} # end of \"' + mol_name + '\" type definition\n')
-
-        # if non_empty_output and no_warnings:
-        if non_empty_output:
-            sys.stderr.write('WARNING: The ' + g_program_name + ' script has not been rigorously tested.\n'
-                             '         Exotic (many-body) pair-styles and pair-styles with\n'
-                             '         unusual syntax (such hbond/dreiding) are not understood\n'
-                             '         by ' + g_program_name +
-                             ' (...although they are supported by moltemplate).\n'
-                             '         Please look over the resulting LT file and check for errors.\n'
-                             '         Convert any remaining atom, bond, angle, dihedral, or improper id\n'
-                             '         or type numbers to the corresponding $ or @-style counter variables.\n'
-                             '         Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n')
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py
deleted file mode 100755
index 9d5ee07ac2..0000000000
--- a/tools/moltemplate/moltemplate/lttree.py
+++ /dev/null
@@ -1,834 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-lttree.py
-
-lttree.py is an extension of the generic ttree.py program.
-This version can understand and manipulate ttree-style templates which
-are specialized for storing molecule-specific data for use in LAMMPS.
-
-The main difference between lttree.py and ttree.py is:
-Unlike ttree.py, lttree.py understands rigid-body movement commands like
-"rot()" and "move()" which allows it to reorient and move each copy
-of a molecule to a new location.  (ttree.py just ignores these commands.
-Consequently LAMMPS input file (fragments) created with ttree.py have
-invalid (overlapping) atomic coordinates and must be modified or aguemted
-later (by loading atomic coordinates from a PDB file or an XYZ file).
-lttree.py understands the "Data Atoms" section of a LAMMPS
-data file (in addition to the various "atom_styles" which effect it).
-
-Additional LAMMPS-specific features may be added in the future.
-
-"""
-
-g_program_name = __file__.split('/')[-1]  # ='lttree.py'
-g_date_str = '2018-3-15'
-g_version_str = '0.77.0'
-
-
-import sys
-from collections import defaultdict
-import pkg_resources
-
-try:
-    from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
-        StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \
-        PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \
-        WriteVarBindingsFile, StaticObj, InstanceObj, \
-        BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render
-    from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \
-        TemplateLexer
-    from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \
-        ColNames2Coords, ColNames2Vects, \
-        data_atoms, data_prefix, data_masses, \
-        data_velocities, data_ellipsoids, data_triangles, data_lines, \
-        data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \
-        data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \
-        data_bondangle_coeffs, data_middlebondtorsion_coeffs, \
-        data_endbondtorsion_coeffs, data_angletorsion_coeffs, \
-        data_angleangletorsion_coeffs, data_bondbond13_coeffs, \
-        data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \
-        data_dihedrals_by_type, data_impropers_by_type, \
-        data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \
-        data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \
-        in_prefix
-    from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
-        LinTransform
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree import *
-    from ttree_lex import *
-    from lttree_styles import *
-    from ttree_matrix_stack import *
-
-
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-class LttreeSettings(BasicUISettings):
-
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command'):
-
-        BasicUISettings.__init__(self,
-                                 user_bindings_x,
-                                 user_bindings,
-                                 order_method)
-
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.
-        # The next 6 members store keep track of the different columns
-        # of the "Data Atoms" section of a LAMMPS data file:
-        self.column_names = []  # <--A list of column names (optional)
-        self.ii_coords = []  # <--A list of triplets of column indexes storing coordinate data
-        self.ii_vects = []  # <--A list of triplets of column indexes storing directional data
-        #   (such as dipole or ellipsoid orientations)
-        self.i_atomid = None  # <--An integer indicating which column has the atomid
-        self.i_atomtype = None  # <--An integer indicating which column has the atomtype
-        self.i_molid = None  # <--An integer indicating which column has the molid, if applicable
-
-
-def LttreeParseArgs(argv, settings, main=False, show_warnings=True):
-    # By default, include force_fields provided with the package
-    argv.extend(["-import-path",
-                 pkg_resources.resource_filename(__name__, 'force_fields/')])
-
-    BasicUIParseArgs(argv, settings)
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by ttree.py:
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or
-                (argv[i].lower() == '-atom-style') or
-                (argv[i].lower() == '-atom_style')):
-            if i + 1 >= len(argv):
-                raise InputError('Error(' + g_program_name + '): The ' + argv[i] + ' flag should be followed by a LAMMPS\n'
-                                 '       atom_style name (or single quoted string containing a space-separated\n'
-                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
-            settings.column_names = AtomStyle2ColNames(argv[i + 1])
-            sys.stderr.write('\n    \"' + data_atoms + '\" column format:\n')
-            sys.stderr.write(
-                '    ' + (' '.join(settings.column_names)) + '\n\n')
-            settings.ii_coords = ColNames2Coords(settings.column_names)
-            settings.ii_vects = ColNames2Vects(settings.column_names)
-            settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(
-                settings.column_names)
-            del(argv[i:i + 2])
-        elif (argv[i].lower() == '-icoord'):
-            if i + 1 >= len(argv):
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"' + data_atoms + '\" section of a LAMMPS data file.\n')
-            ilist = argv[i + 1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.iaffinevects = []
-            for i in range(0, len(ilist) / 3):
-                cols = [int(ilist[3 * i]) + 1,
-                        int(ilist[3 * i + 1]) + 1,
-                        int(ilist[3 * i + 2]) + 1]
-                settings.iaffinevects.append(cols)
-            del(argv[i:i + 2])
-        elif (argv[i].lower() == '-ivect'):
-            if i + 1 >= len(argv):
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"' + data_atoms + '\" section of a LAMMPS data file.\n')
-            ilist = argv[i + 1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.ivects = []
-            for i in range(0, len(ilist) / 3):
-                cols = [int(ilist[3 * i]) + 1,
-                        int(ilist[3 * i + 1]) + 1,
-                        int(ilist[3 * i + 2]) + 1]
-                settings.ivects.append(cols)
-            del(argv[i:i + 2])
-        elif ((argv[i].lower() == '-iatomid') or
-              (argv[i].lower() == '-iid') or
-              (argv[i].lower() == '-iatom-id')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"' +
-                                 data_atoms + '\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i + 1]) - 1
-            del(argv[i:i + 2])
-        elif ((argv[i].lower() == '-iatomtype') or
-              (argv[i].lower() == '-itype') or
-              (argv[i].lower() == '-iatom-type')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"' +
-                                 data_atoms + '\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i + 1]) - 1
-            del(argv[i:i + 2])
-        elif ((argv[i].lower() == '-imolid') or
-              (argv[i].lower() == '-imol') or
-              (argv[i].lower() == '-imol-id') or
-              (argv[i].lower() == '-imoleculeid') or
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))):
-                raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"' +
-                                 data_atoms + '\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_molid = int(argv[i + 1]) - 1
-            del(argv[i:i + 2])
-
-        elif (argv[i].find('-') == 0) and main:
-            # elif (__name__ == "__main__"):
-            raise InputError('Error(' + g_program_name + '):\n'
-                             'Unrecogized command line argument \"' + argv[i] + '\"\n')
-        else:
-            i += 1
-
-
-    if main:
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                # Parse text from the file named argv[1]
-                settings.lex.infile = argv[1]  
-                settings.lex.instream = open(argv[1], 'r')
-            except IOError:
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"' + argv[1] + '\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise InputError('Syntax Error(' + g_program_name + '):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         ' + (' '.join(problem_args)) + '\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-    if len(settings.ii_coords) == 0 and show_warnings:
-        sys.stderr.write('########################################################\n'
-                         '##            WARNING: atom_style unspecified         ##\n'
-                         '## --> \"' + data_atoms + '\" column data has an unknown format ##\n'
-                         '##              Assuming atom_style = \"full\"          ##\n'
-                         #                 '########################################################\n'
-                         #                 '## To specify the \"'+data_atoms+'\" column format you can:      ##\n'
-                         #                 '##   1) Use the -atomstyle \"STYLE\"  argument         ##\n'
-                         #                 '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-                         #                 '##      atom_style, including hybrid styles.(Standard ##\n'
-                         #                 '##      atom styles defined in 2011 are supported.)   ##\n'
-                         #                 '##   2) Use the -atomstyle \"COL_LIST\"    argument    ##\n'
-                         #                 '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-                         #                 '##      indicating the name of each column.           ##\n'
-                         #                 '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-                         #                 '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-                         #                 '##      are interpreted as direction vectors.             ##\n'
-                         #                 '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-                         #                 '##      where \"cx cy cz\" is a list of integers        ##\n'
-                         #                 '##      indicating the column numbers for the x,y,z   ##\n'
-                         #                 '##      coordinates of each atom.                     ##\n'
-                         #                 '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-                         #                 '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-                         #                 '##      integers indicating the column numbers for    ##\n'
-                         #                 '##      the vector that determines the direction of a ##\n'
-                         #                 '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-                         #                 '##      (More than one triplet can be specified. The  ##\n'
-                         #                 '##       number of entries must be divisible by 3.)   ##\n'
-                         '########################################################\n')
-
-        # The default atom_style is "full"
-        settings.column_names = AtomStyle2ColNames('full')
-        settings.ii_coords = ColNames2Coords(settings.column_names)
-        settings.ii_vects = ColNames2Vects(settings.column_names)
-        settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(
-            settings.column_names)
-
-    return
-
-
-def TransformAtomText(text, matrix, settings):
-    """ Apply transformations to the coordinates and other vector degrees
-    of freedom stored in the \"Data Atoms\" section of a LAMMPS data file.
-    This is the \"text\" argument.
-    The \"matrix\" stores the aggregate sum of combined transformations
-    to be applied.
-
-    """
-
-    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
-
-    lines = text.split('\n')
-
-    for i in range(0, len(lines)):
-        line_orig = lines[i]
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-            comment = ' ' + line_orig[ic:].rstrip('\n')
-        else:
-            line = line_orig.rstrip('\n')
-            comment = ''
-
-        columns = line.split()
-        if len(columns) > 0:
-            if len(columns) == len(settings.column_names) + 3:
-                raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n'
-                                 '   within the \"' + data_atoms + '\" section of a LAMMPS data file.\n'
-                                 '   Instead please add the appropriate offsets (these offsets\n'
-                                 '   should be multiples of the cell size) to the atom coordinates\n'
-                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
-                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
-            if len(columns) < len(settings.column_names):
-                raise InputError('Error: The number of columns in your data file does not\n'
-                                 '       match the LAMMPS atom_style you selected.\n'
-                                 '       Use the -atomstyle <style> command line argument.\n')
-            x0 = [0.0, 0.0, 0.0]
-            x = [0.0, 0.0, 0.0]
-            # Atomic coordinates transform using "affine" transformations
-            # (translations plus rotations [or other linear transformations])
-            for cxcycz in settings.ii_coords:
-                for d in range(0, 3):
-                    x0[d] = float(columns[cxcycz[d]])
-                    AffineTransform(x, matrix, x0)  # x = matrix * x0 + b
-                for d in range(0, 3):  # ("b" is part of "matrix")
-                    columns[cxcycz[d]] = str(x[d])
-            # Dipole moments and other direction-vectors
-            # are not effected by translational movement
-            for cxcycz in settings.ii_vects:
-                for d in range(0, 3):
-                    x0[d] = float(columns[cxcycz[d]])
-                    LinTransform(x, matrix, x0)  # x = matrix * x0
-                for d in range(0, 3):
-                    columns[cxcycz[d]] = str(x[d])
-        lines[i] = ' '.join(columns) + comment
-    return '\n'.join(lines)
-
-
-
-def TransformEllipsoidText(text, matrix, settings):
-    """ Apply the transformation matrix to the quaternions represented
-    by the last four numbers on each line.
-    The \"matrix\" stores the aggregate sum of combined transformations
-    to be applied and the rotational part of this matrix 
-    must be converted to a quaternion.
-
-    """
-
-    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
-
-    lines = text.split('\n')
-
-    for i in range(0, len(lines)):
-        line_orig = lines[i]
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-            comment = ' ' + line_orig[ic:].rstrip('\n')
-        else:
-            line = line_orig.rstrip('\n')
-            comment = ''
-
-        columns = line.split()
-
-        if len(columns) != 0:
-            if len(columns) != 8:
-                raise InputError('Error (lttree.py): Expected 7 numbers'
-                                 + ' instead of '
-                                 + str(len(columns))
-                                 + '\nline:\n'
-                                 + line
-                                 + ' in each line of the ellipsoids\" section.\n"')
-            q_orig = [float(columns[-4]),
-                      float(columns[-3]),
-                      float(columns[-2]),
-                      float(columns[-1])]
-
-            qRot = [0.0, 0.0, 0.0, 0.0]
-            Matrix2Quaternion(matrix, qRot)
-
-            q_new = [0.0, 0.0, 0.0, 0.0]
-            MultQuat(q_new, qRot, q_orig)
-
-            columns[-4] = str(q_new[0])
-            columns[-3] = str(q_new[1])
-            columns[-2] = str(q_new[2])
-            columns[-1] = str(q_new[3])
-            lines[i] = ' '.join(columns) + comment
-    return '\n'.join(lines)
-
-
-
-def CalcCM(text_Atoms,
-           text_Masses=None,
-           settings=None):
-    types2masses = None
-    # Loop through the "Masses" section: what is the mass of each atom type?
-    if text_Masses != None:
-        types2masses = {}
-        lines = text_Masses.split('\n')
-        for i in range(0, len(lines)):
-            line = lines[i]
-            columns = line.split()
-        if len(columns) == 2:
-            atomtype = columns[0]
-            m = float(columns[1])
-            types2masses[atomtype] = m
-
-    lines = text_Atoms.split('\n')
-    # Pass 1 through the "Data Atoms" section: Determine each atom's mass
-    if text_Masses != None:
-        assert(settings != None)
-        for i in range(0, len(lines)):
-            line = lines[i]
-            columns = line.split()
-            atomid = columns[settings.i_atomid]
-            atomtype = columns[settings.i_atomtype]
-            if atomtype not in types2masses[atomtype]:
-                raise InputError('Error(lttree): You have neglected to define the mass of atom type: \"' + atomtype + '\"\n'
-                                 'Did you specify the mass of every atom type using write(\"Masses\"){}?')
-            atomid2mass[atomid] = atomtype2mass[atomtype]
-
-    # Pass 2 through the "Data Atoms" section: Find the center of mass.
-    for i in range(0, len(lines)):
-        line = lines[i]
-        columns = line.split()
-        if len(columns) > 0:
-            if len(columns) == len(settings.column_names) + 3:
-                raise InputError('Error: lttree.py does not yet support integer unit-cell counters (ix, iy, iz)\n'
-                                 '   within the \"' + data_atoms + '\" section of a LAMMPS data file.\n'
-                                 '   Instead please add the appropriate offsets (these offsets\n'
-                                 '   should be multiples of the cell size) to the atom coordinates\n'
-                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
-                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
-            if len(columns) != len(settings.column_names):
-                raise InputError('Error: The number of columns in your data file does not\n'
-                                 '       match the LAMMPS atom_style you selected.\n'
-                                 '       Use the -atomstyle <style> command line argument.\n')
-            x = [0.0, 0.0, 0.0]
-            if atomids2masses != None:
-                m = atomids2masses[atomid]
-            else:
-                m = 1.0
-            tot_m += m
-            for cxcycz in settings.ii_coords:
-                for d in range(0, 3):
-                    x[d] = float(columns[cxcycz[d]])
-                    tot_x[d] += x[d]
-            # Note: dipole moments and other direction vectors don't effect
-            #       the center of mass. So I commented out the loop below.
-            # for cxcycz in settings.ii_vects:
-            #    for d in range(0,3):
-            #        v[d] = float(columns[cxcycz[d]])
-        lines[i] = ' '.join(columns)
-
-    xcm = [0.0, 0.0, 0.0]
-    for d in range(0, 3):
-        xcm[d] = tot_x[d] / tot_m
-    return xcm
-
-
-def _ExecCommands(command_list,
-                  index,
-                  global_files_content,
-                  settings,
-                  matrix_stack,
-                  current_scope_id=None,
-                  substitute_vars=True):
-    """
-    _ExecCommands():
-    The argument "commands" is a nested list of lists of
-    "Command" data structures (defined in ttree.py).
-
-    Carry out the write() and write_once() commands (which
-    write out the contents of the templates contain inside them).
-    Instead of writing the files, save their contents in a string.
-
-    The argument "global_files_content" should be of type defaultdict(list)
-    It is an associative array whose key is a string (a filename)
-    and whose value is a lists of strings (of rendered templates).
-
-    """
-    files_content = defaultdict(list)
-    postprocessing_commands = []
-
-    while index < len(command_list):
-        command = command_list[index]
-        index += 1
-
-        # For debugging only
-        if ((not isinstance(command, StackableCommand)) and
-                (not isinstance(command, ScopeCommand)) and
-                (not isinstance(command, WriteFileCommand))):
-            sys.stderr.write(str(command) + '\n')
-
-        if isinstance(command, PopCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            if isinstance(command, PopRightCommand):
-                matrix_stack.PopRight(which_stack=command.context_node)
-            elif isinstance(command, PopLeftCommand):
-                matrix_stack.PopLeft(which_stack=command.context_node)
-            else:
-                assert(False)
-
-        elif isinstance(command, PushCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            # Some commands are post-processing commands, and must be
-            # carried out AFTER all the text has been rendered.  For example
-            # the "movecm(0,0,0)" waits until all of the coordinates have
-            # been rendered, calculates the center-of-mass, and then applies
-            # a translation moving the center of mass to the origin (0,0,0).
-            # We need to figure out which of these commands need to be
-            # postponed, and which commands can be carried out now.
-            # ("now"=pushing transformation matrices onto the matrix stack).
-            # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY
-            transform_list = command.contents.split('.')
-            transform_blocks = []
-            i_post_process = -1
-            #  Example:  Suppose:
-            #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)'
-            #  then
-            #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)']
-            # Note: the first command 'rot(30,0,0,1)' is carried out now.
-            # The remaining commands are carried out during post-processing,
-            # (when processing the "ScopeEnd" command.
-            #
-            # We break up the commands into "blocks" separated by center-
-            # of-mass transformations ('movecm', 'rotcm', or 'scalecm')
-            #
-            # transform_blocks = ['.rot(30,0,0,1)',
-            #                     '.movecm(0,0,0).rot(45,1,0,0)',
-            #                     '.scalecm(2.0).move(-2,1,0)']
-
-            i = 0
-            while i < len(transform_list):
-                transform_block = ''
-                while i < len(transform_list):
-                    transform = transform_list[i]
-                    i += 1
-                    if transform != '':
-                        transform_block += '.' + transform
-                        transform = transform.split('(')[0]
-                        if ((transform == 'movecm') or
-                            (transform == 'rotcm') or
-                            (transform == 'scalecm')):
-                            break
-                transform_blocks.append(transform_block)
-
-            if len(postprocessing_commands) == 0:
-                # The first block (before movecm, rotcm, or scalecm)
-                # can be executed now by modifying the matrix stack.
-                if isinstance(command, PushRightCommand):
-                    matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'),
-                                                   command.srcloc,
-                                                   which_stack=command.context_node)
-                elif isinstance(command, PushLeftCommand):
-                    matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'),
-                                                  command.srcloc,
-                                                  which_stack=command.context_node)
-                # Everything else must be saved for later.
-                postprocessing_blocks = transform_blocks[1:]
-            else:
-                # If we already encountered a "movecm" "rotcm" or "scalecm"
-                # then all of the command blocks must be handled during
-                # postprocessing.
-                postprocessing_blocks = transform_blocks
-
-            for transform_block in postprocessing_blocks:
-                assert(isinstance(block, basestring))
-                if isinstance(command, PushRightCommand):
-                    postprocessing_commands.append(PushRightCommand(transform_block,
-                                                                    command.srcloc,
-                                                                    command.context_node))
-                elif isinstance(command, PushLeftCommand):
-                    postprocessing_commands.append(PushLeftCommand(transform_block,
-                                                                   command.srcloc,
-                                                                   command.context_node))
-
-        elif isinstance(command, WriteFileCommand):
-
-            # --- Throw away lines containin references to deleted variables:---
-
-            # First: To edit the content of a template,
-            #        you need to make a deep local copy of it
-            tmpl_list = []
-            for entry in command.tmpl_list:
-                if isinstance(entry, TextBlock):
-                    tmpl_list.append(TextBlock(entry.text,
-                                               entry.srcloc))  # , entry.srcloc_end))
-                else:
-                    tmpl_list.append(entry)
-
-            #     Now throw away lines with deleted variables
-
-            DeleteLinesWithBadVars(tmpl_list)
-
-            # --- Now render the text ---
-            text = Render(tmpl_list,
-                          substitute_vars)
-
-            # ---- Coordinates of the atoms, must be rotated
-            # and translated after rendering.
-            # In addition, other vectors (dipoles, ellipsoid orientations)
-            # must be processed.
-            # This requires us to re-parse the contents of this text
-            # (after it has been rendered), and apply these transformations
-            # before passing them on to the caller.
-            if command.filename == data_atoms:
-                text = TransformAtomText(text, matrix_stack.M, settings)
-            if command.filename == data_ellipsoids:
-                text = TransformEllipsoidText(text, matrix_stack.M, settings)
-
-            files_content[command.filename].append(text)
-
-        elif isinstance(command, ScopeBegin):
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and
-                        (len(command.node.children) > 0)):
-                    matrix_stack.PushStack(command.node)
-
-            # "command_list" is a long list of commands.
-            # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose
-            # the commands which are issued for a single class or
-            # class instance.  _ExecCommands() carries out the commands for
-            # a single class/instance.  If we reach a ScopeBegin(),
-            # then recursively process the commands belonging to the child.
-            index = _ExecCommands(command_list,
-                                  index,
-                                  files_content,
-                                  settings,
-                                  matrix_stack,
-                                  command.node,
-                                  substitute_vars)
-
-        elif isinstance(command, ScopeEnd):
-            if data_atoms in files_content:
-                for ppcommand in postprocessing_commands:
-                    if data_masses in files_content:
-                        xcm = CalcCM(files_content[data_atoms],
-                                     files_content[data_masses],
-                                     settings)
-                    else:
-                        xcm = CalcCM(files_content[data_atoms])
-                    if isinstance(ppcommand, PushRightCommand):
-                        matrix_stack.PushCommandsRight(ppcommand.contents,
-                                                       ppcommand.srcloc,
-                                                       xcm,
-                                                       which_stack=command.context_node)
-                    elif isinstance(ppcommand, PushLeftCommand):
-                        matrix_stack.PushCommandsLeft(ppcommand.contents,
-                                                      ppcommand.srcloc,
-                                                      xcm,
-                                                      which_stack=command.context_node)
-                    files_content[data_atoms] = \
-                        TransformAtomText(files_content[data_atoms],
-                                          matrix_stack.M, settings)
-                    files_content[data_ellipsoids] = \
-                        TransformEllipsoidText(files_content[data_ellipsoids],
-                                               matrix_stack.M, settings)
-
-                for ppcommand in postprocessing_commands:
-                    matrix_stack.Pop(which_stack=command.context_node)
-                    #(same as PopRight())
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and
-                        (len(command.node.children) > 0)):
-                    matrix_stack.PopStack()
-
-            # "ScopeEnd"  means we're done with this class/instance.
-            break
-
-        else:
-            assert(False)
-            # no other command types allowed at this point
-
-    # After processing the commands in this list,
-    # merge the templates with the callers template list
-    for filename, tmpl_list in files_content.items():
-        global_files_content[filename] += \
-            files_content[filename]
-
-    return index
-
-
-def ExecCommands(commands,
-                 files_content,
-                 settings,
-                 substitute_vars=True):
-
-    matrix_stack = MultiAffineStack()
-
-    index = _ExecCommands(commands,
-                          0,
-                          files_content,
-                          settings,
-                          matrix_stack,
-                          None,
-                          substitute_vars)
-    assert(index == len(commands))
-
-
-def WriteFiles(files_content, suffix='', write_to_stdout=True):
-    for filename, str_list in files_content.items():
-        if filename != None:
-            out_file = None
-            if filename == '':
-                if write_to_stdout:
-                    out_file = sys.stdout
-            else:
-                out_file = open(filename + suffix, 'a')
-            if out_file != None:
-                out_file.write(''.join(str_list))
-                if filename != '':
-                    out_file.close()
-
-    return
-
-
-def main():
-    """
-    This is is a "main module" wrapper for invoking lttree.py
-    as a stand alone program.  This program:
-
-    1)reads a ttree file,
-    2)constructs a tree of class definitions (g_objectdefs)
-    3)constructs a tree of instantiated class objects (g_objects),
-    4)automatically assigns values to the variables,
-    5)and carries out the "write" commands to write the templates a file(s).
-
-    """
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    sys.stderr.write('\n(python version ' + str(sys.version) + ')\n')
-    if sys.version < '2.6':
-        raise InputError(
-            'Error: Alas, you must upgrade to a newer version of python.')
-
-    try:
-
-        #settings = BasicUISettings()
-        #BasicUIParseArgs(sys.argv, settings)
-        settings = LttreeSettings()
-        LttreeParseArgs([arg for arg in sys.argv],  #(deep copy of sys.argv)
-                        settings, main=True, show_warnings=True)
-
-        # Data structures to store the class definitionss and instances
-        g_objectdefs = StaticObj('', None)  # The root of the static tree
-        # has name '' (equivalent to '/')
-        g_objects = InstanceObj('', None)  # The root of the instance tree
-        # has name '' (equivalent to '/')
-
-        # A list of commands to carry out
-        g_static_commands = []
-        g_instance_commands = []
-
-        BasicUI(settings,
-                g_objectdefs,
-                g_objects,
-                g_static_commands,
-                g_instance_commands)
-
-        # Interpret the the commands.  (These are typically write() or
-        # write_once() commands, rendering templates into text.
-        # This step also handles coordinate transformations and delete commands.
-        # Coordinate transformations can be applied to the rendered text
-        # as a post-processing step.
-
-        sys.stderr.write(' done\nbuilding templates...')
-
-        files_content = defaultdict(list)
-
-        ExecCommands(g_static_commands,
-                     files_content,
-                     settings,
-                     False)
-        ExecCommands(g_instance_commands,
-                     files_content,
-                     settings,
-                     False)
-
-        # Finally: write the rendered text to actual files.
-
-        # Erase the files that will be written to:
-        sys.stderr.write(' done\nwriting templates...')
-        EraseTemplateFiles(g_static_commands)
-        EraseTemplateFiles(g_instance_commands)
-
-        # Write the files as templates
-        # (with the original variable names present)
-        WriteFiles(files_content, suffix=".template", write_to_stdout=False)
-
-        # Write the files with the variables substituted by values
-        sys.stderr.write(' done\nbuilding and rendering templates...')
-        files_content = defaultdict(list)
-        ExecCommands(g_static_commands, files_content, settings, True)
-        ExecCommands(g_instance_commands, files_content, settings, True)
-        sys.stderr.write(' done\nwriting rendered templates...\n')
-        WriteFiles(files_content)
-        sys.stderr.write(' done\n')
-
-        # Now write the variable bindings/assignments table.
-        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
-        # <-- erase previous version.
-        open('ttree_assignments.txt', 'w').close()
-        WriteVarBindingsFile(g_objectdefs)
-        WriteVarBindingsFile(g_objects)
-        sys.stderr.write(' done\n')
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/lttree_check.py b/tools/moltemplate/moltemplate/lttree_check.py
deleted file mode 100755
index 5fb5b6f6ce..0000000000
--- a/tools/moltemplate/moltemplate/lttree_check.py
+++ /dev/null
@@ -1,2331 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-lttree_check.py
-
-The original template file format supports any variable types or file names.
-However if you plan to process template files using lttree.py to create
-LAMMPS-readable input/data files, then variables and file names obey certain
-naming conventions.  This code attempts to insure these conventions are obeyed
-and to make sure that necessary variables are defined.
-
- -- This code checks static variables (@) and basic LAMMPS syntax --
-
-This program makes an attempt to check that the variables and file names
-which appear in an "lttree" file are not mispelled (or miscapitlised).
-
-It also attempts to check that LAMMPS syntax conventions are obeyed.
-(It checks that the appropriate type of variable is located in each column).
-
-It also attempts to check that all of the needed coeffs are defined.
-
- -- This code does NOT check instance variables ($) --
-
-This code does not check to make sure that all references to instance variables
-(such as $atom, $bond, $angle, $dihedral, $improper or $mol variables) are valid
-This means a user's input script command (like the "group" command) could refer
-to an $atom or $mol which was never defined, and this code would not detect it.
-(Why: Checking for instance variables requires building the entire instance tree
- and checking references uses up additional memory after that. I do not do this
- because memory is often very scarce after building the instance tree.)
-Instead, we could check for these kinds of errors when post-processing of
-the files generated by lttree.py or moltemplate.sh.
-
- -- This is not the pretiest code I've ever written. --
-
-"""
-
-
-import sys
-
-try:
-    from .ttree_lex import RemoveOuterQuotes, HasWildcard, InputError, \
-        ErrorLeader, TextBlock, VarRef, TemplateLexer, \
-        ExtractCatName, TableFromTemplate
-    from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
-        StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \
-        PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \
-        WriteVarBindingsFile, StaticObj, InstanceObj, \
-        BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render
-    from .lttree_styles import data_atoms, data_prefix, data_masses, \
-        data_velocities, data_ellipsoids, data_triangles, data_lines, \
-        data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \
-        data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \
-        data_bondangle_coeffs, data_middlebondtorsion_coeffs, \
-        data_endbondtorsion_coeffs, data_angletorsion_coeffs, \
-        data_angleangletorsion_coeffs, data_bondbond13_coeffs, \
-        data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \
-        data_dihedrals_by_type, data_impropers_by_type, \
-        data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \
-        data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \
-        in_prefix
-    from .lttree import LttreeSettings, LttreeParseArgs
-    from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
-        LinTransform
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import *
-    from ttree import *
-    from lttree_styles import *
-    from lttree import *
-    from ttree_matrix_stack import *
-
-
-try:
-    from .ttree import StaticObj, WriteFileCommand, DescrToCatLeafPtkns, \
-        AssignStaticVarPtrs, FindReplacementVarPairs, ReplaceVars
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree import *
-    from lttree import *
-    from ttree_lex import *
-    from lttree_styles import *
-
-if sys.version < '2.6':
-    raise InputError(
-        'Error: Alas, you must upgrade to a newer version of python.')
-
-
-g_program_name = __file__.split('/')[-1]  # = 'lttree_check.py'
-g_version_str = '0.80.1'
-g_date_str = '2017-10-01'
-
-
-# g_no_check_msg = \
-#  "(If this error message is wrong, and/or you would like to continue anyway,\n"+\
-#  "try running moltemplate again using the \"-nocheck\" command-line-argument.)\n"
-
-g_no_check_msg = \
-    '(To continue anyway, run moltemplate using the \"-nocheck\" argument.)\n'
-
-
-def CheckCommonVarNames(prefix, descr_str, suffix, srcloc):
-    """ Check the name of variables in a lttree-file to confirm
-        that they follow the conventions used by lttree.
-        Almost any variable/category name is permitted, except for
-        names which closely match those reserved by lttree.
-
-    """
-
-    cat_name, cat_ptkns, leaf_ptkns = \
-        DescrToCatLeafPtkns(descr_str,
-                            srcloc)
-
-    if (cat_name.lower() == 'mol'):
-        if (cat_name != 'mol'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Perhaps you meant \"mol\"?')
-
-    elif (cat_name.lower() == 'group'):
-        if (cat_name != 'group'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Perhaps you meant \"group\"?')
-    elif (cat_name.lower() == 'fix'):
-        if (cat_name != 'fix'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"fix\" instead.')
-    elif (cat_name.lower() == 'atom'):
-        if (cat_name != 'atom'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Illegal lttree variable category: \"' + cat_name + '\"\n' +
-                             'Use \"atom\" instead.')
-    elif (cat_name.lower() == 'bond'):
-        if (cat_name != 'bond'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"bond\" instead.')
-    elif (cat_name.lower() == 'angle'):
-        if (cat_name != 'angle'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"angle\" instead.')
-    elif (cat_name.lower() == 'dihedral'):
-        if (cat_name != 'dihedral'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"dihedral\" instead.')
-    elif (cat_name.lower() == 'improper'):
-        if (cat_name != 'improper'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Variable category: \"' + cat_name + '\" does not match, yet overlaps\n' +
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"improper\" instead.')
-    else:
-        sys.stderr.write('-----------------------------------------------------\n' +
-                         'WARNING: in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                         '  Unrecognised template variable category: \"' + cat_name + '\"\n' +
-                         '-----------------------------------------------------\n')
-
-
-def CheckDataFileNames(filename,
-                       srcloc,
-                       write_command,
-                       fnames_found):
-    N_data_prefix = len(data_prefix)
-    #data_prefix_no_space = data_prefix.rstrip()
-    N_data_prefix_no_space = len(data_prefix)
-
-    section_name = filename[N_data_prefix:]
-
-    if ((section_name.lower() == 'atom') or
-            (section_name.lower() == 'atoms')):
-        if (filename != data_atoms):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_atoms + '\"?')
-
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'velocities') or
-          (section_name.lower() == 'velocity')):
-        if (filename != data_velocities):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_velocities + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'mass') or
-          (section_name.lower() == 'masses')):
-        if (filename != data_masses):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_masses + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'ellipsoids') or
-          (section_name.lower() == 'ellipsoid') or
-          (section_name.lower() == 'elipsoids') or
-          (section_name.lower() == 'elipsoid')):
-        if (filename != data_ellipsoids):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_ellipsoids + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'triangle') or
-          (section_name.lower() == 'triangles')):
-        if (filename != data_triangles):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_triangles + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'line') or
-          (section_name.lower() == 'lines')):
-        if (filename != data_lines):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_lines + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('pair coef') == 0) or
-          (section_name.lower().find('pair_coef') == 0) or
-          (section_name.lower().find('paircoef') == 0) or
-          (section_name.lower().find('pair by type') == 0) or
-          (section_name.lower().find('pair bytype') == 0) or
-          (section_name.lower().find('pair_by_type') == 0) or
-          (section_name.lower().find('pair_bytype') == 0) or
-          (section_name.lower().find('pairbytype') == 0)):
-        if (filename != data_pair_coeffs):
-            err_msg = 'Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +\
-                      'Output file name (\"' + filename + '\") does not match,\n' +\
-                      'yet overlaps closely with reserved lttree-file name.\n' +\
-                      'Perhaps you meant \"' + data_pair_coeffs + '\"?'
-            if ((section_name.lower().find('by type') != -1) or
-                    (section_name.lower().find('by_type') != -1) or
-                    (section_name.lower().find('bytype') != -1)):
-                err_msg += '\n    (Note: "pair" parameters are always assigned by type.\n' +\
-                           '     There\'s no need to specify \"by type\")'
-            raise InputError(err_msg)
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('bond coef') == 0) or
-          (section_name.lower().find('bond_coef') == 0) or
-          (section_name.lower().find('bondcoef') == 0)):
-        if (filename != data_bond_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bond_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('angle coef') == 0) or
-          (section_name.lower().find('angle_coef') == 0) or
-          (section_name.lower().find('anglecoef') == 0)):
-        if (filename != data_angle_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angle_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('dihedral coef') == 0) or
-          (section_name.lower().find('dihedral_coef') == 0) or
-          (section_name.lower().find('dihedralcoef') == 0)):
-        if (filename != data_dihedral_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_dihedral_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('improper coef') == 0) or
-          (section_name.lower().find('improper_coef') == 0) or
-          (section_name.lower().find('impropercoef') == 0)):
-        if (filename != data_improper_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_improper_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    # -- class2 data sections --
-    elif ((section_name.lower().find('bondbond coef') == 0) or
-          (section_name.lower().find('bondbond_coef') == 0) or
-          (section_name.lower().find('bondbondcoef') == 0)):
-        if (filename != data_bondbond_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bondbond_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('bondangle coef') == 0) or
-          (section_name.lower().find('bondangle_coef') == 0) or
-          (section_name.lower().find('bondanglecoef') == 0)):
-        if (filename != data_bondangle_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bondangle_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('middlebondtorsion coef') == 0) or
-          (section_name.lower().find('middlebondtorsion_coef') == 0) or
-          (section_name.lower().find('middlebondtorsioncoef') == 0) or
-          (section_name.lower().find('middlebondtorision coef') == 0) or
-          (section_name.lower().find('middlebondtorision_coef') == 0) or
-          (section_name.lower().find('middlebondtorisioncoef') == 0)):
-        if (filename != data_middlebondtorsion_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_middlebondtorsion_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('endbondtorsion coef') == 0) or
-          (section_name.lower().find('endbondtorsion_coef') == 0) or
-          (section_name.lower().find('endbondtorsioncoef') == 0) or
-          (section_name.lower().find('endbondtorision coef') == 0) or
-          (section_name.lower().find('endbondtorision_coef') == 0) or
-          (section_name.lower().find('endbondtorisioncoef') == 0)):
-        if (filename != data_endbondtorsion_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_endbondtorsion_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('angletorsion coef') == 0) or
-          (section_name.lower().find('angletorsion_coef') == 0) or
-          (section_name.lower().find('angletorsioncoef') == 0) or
-          (section_name.lower().find('angletorision coef') == 0) or
-          (section_name.lower().find('angletorision_coef') == 0) or
-          (section_name.lower().find('angletorisioncoef') == 0)):
-        if (filename != data_angletorsion_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angletorsion_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('angleangletorsion coef') == 0) or
-          (section_name.lower().find('angleangletorsion_coef') == 0) or
-          (section_name.lower().find('angleangletorsioncoef') == 0) or
-          (section_name.lower().find('angleangletorision coef') == 0) or
-          (section_name.lower().find('angleangletorision_coef') == 0) or
-          (section_name.lower().find('angleangletorisioncoef') == 0)):
-        if (filename != data_angleangletorsion_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angleangletorsion_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('bondbond13 coef') == 0) or
-          (section_name.lower().find('bondbond13_coef') == 0) or
-          (section_name.lower().find('bondbond13coef') == 0)):
-        if (filename != data_bondbond13_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bondbond13_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('angleangle coef') == 0) or
-          (section_name.lower().find('angleangle_coef') == 0) or
-          (section_name.lower().find('angleanglecoef') == 0)):
-        if (filename != data_angleangle_coeffs):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angleangle_coeffs + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'bonds by type') or
-          (section_name.lower() == 'bonds bytype') or
-          (section_name.lower() == 'bonds_by_type') or
-          (section_name.lower() == 'bonds_bytype') or
-          (section_name.lower() == 'bondsbytype') or
-          (section_name.lower() == 'bond by type') or
-          (section_name.lower() == 'bond bytype') or
-          (section_name.lower() == 'bond_by_type') or
-          (section_name.lower() == 'bond_bytype') or
-          (section_name.lower() == 'bondbytype')):
-        if (filename != data_bonds_by_type):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bonds_by_type + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'angles by type') or
-          (section_name.lower() == 'angles bytype') or
-          (section_name.lower() == 'angles_by_type') or
-          (section_name.lower() == 'angles_bytype') or
-          (section_name.lower() == 'anglesbytype') or
-          (section_name.lower() == 'angle by type') or
-          (section_name.lower() == 'angle bytype') or
-          (section_name.lower() == 'angle_by_type') or
-          (section_name.lower() == 'angle_bytype') or
-          (section_name.lower() == 'anglebytype')):
-        if (filename != data_angles_by_type):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angles_by_type + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'dihedrals by type') or
-          (section_name.lower() == 'dihedrals bytype') or
-          (section_name.lower() == 'dihedrals_by_type') or
-          (section_name.lower() == 'dihedrals_bytype') or
-          (section_name.lower() == 'dihedralsbytype') or
-          (section_name.lower() == 'dihedral by type') or
-          (section_name.lower() == 'dihedral bytype') or
-          (section_name.lower() == 'dihedral_by_type') or
-          (section_name.lower() == 'dihedral_bytype') or
-          (section_name.lower() == 'dihedralbytype')):
-        if (filename != data_dihedrals_by_type):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_dihedrals_by_type + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'impropers by type') or
-          (section_name.lower() == 'impropers bytype') or
-          (section_name.lower() == 'impropers_by_type') or
-          (section_name.lower() == 'impropers_bytype') or
-          (section_name.lower() == 'impropersbytype') or
-          (section_name.lower() == 'improper by type') or
-          (section_name.lower() == 'improper bytype') or
-          (section_name.lower() == 'improper_by_type') or
-          (section_name.lower() == 'improper_bytype') or
-          (section_name.lower() == 'improperbytype')):
-        if (filename != data_impropers_by_type):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_impropers_by_type + '\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'bonds') or
-          (section_name.lower() == 'bond')):
-        if (filename != data_bonds):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bonds + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower().find('bond list') == 0) or
-          (section_name.lower().find('bonds list') == 0) or
-          (section_name.lower().find('bond_list') == 0) or
-          (section_name.lower().find('bonds_list') == 0)):
-        if (filename != data_bond_list):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_bonds_by_type + '\"?')
-        elif (write_command != 'write'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'angles') or
-          (section_name.lower() == 'angle')):
-        if (filename != data_angles):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_angles + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'dihedrals') or
-          (section_name.lower() == 'dihedral')):
-        if (filename != data_dihedrals):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_dihedrals + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'impropers') or
-          (section_name.lower() == 'improper')):
-        if (filename != data_impropers):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_impropers + '\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write(\"' + filename + '\") instead.\n')
-
-    elif ((section_name.lower() == 'box boundaries') or
-          (section_name.lower() == 'box boundary') or
-          (section_name.lower() == 'boundaries') or
-          (section_name.lower() == 'boundary') or
-          (section_name.lower() == 'boundary conditions') or
-          (section_name.lower() == 'periodic boundaries') or
-          (section_name.lower() == 'periodic boundary conditions') or
-          (section_name.lower() == 'periodic_boundaries') or
-          (section_name.lower() == 'periodic_boundary_conditions') or
-          (section_name.lower() == 'pbc')):
-        if ((filename != data_boundary) and
-                (filename != data_pbc)):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + data_boundary + '\"?\n'
-                             '(Specify periodic boundary conditions this way.)')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the ' + write_command + '() command with \"' + filename + '\".\n'
-                             'You should probably use write_once(\"' + filename + '\") instead.\n')
-        elif (filename == data_pbc):
-            sys.stderr.write('WARNING: write_once(\"' + data_pbc + '\") is depreciated.\n'
-                             '     Use write_once(\"' + data_boundary + '\") instead.\n')
-
-
-def CheckCommonFileNames(filename,
-                         srcloc,
-                         write_command,
-                         filenames_found):
-    """
-    Check the write() or write_once() statements in a
-    lttree-file to make sure that the files being written
-    follow the conventions used by lttree.
-    Almost any file name is permitted, except for file names
-    which closely match those reserved by lttree.
-
-    """
-
-    filenames_found.add(filename)
-
-    N_data_prefix = len(data_prefix)
-    #data_prefix_no_space = data_prefix.rstrip()
-    N_data_prefix_no_space = len(data_prefix_no_space)
-
-    if ((filename[:N_data_prefix].lower() == data_prefix.lower()) and
-            (filename[:N_data_prefix] != data_prefix)):
-        raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                         'The beginning of output file (\"' +
-                         filename + '\")\n'
-                         'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
-                         '(\"' + data_prefix + '\").  Perhaps you meant \"' + data_prefix + filename[N_data_prefix:] + '\"?')
-
-    # check did they forget the space?
-    if (filename[:N_data_prefix_no_space] == data_prefix_no_space):
-        if (filename[:N_data_prefix] == data_prefix):
-
-            CheckDataFileNames(filename,
-                               srcloc,
-                               write_command,
-                               filenames_found)
-
-        else:
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'The beginning of output file (\"' +
-                             filename + '\")\n'
-                             'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
-                             '(\"' + data_prefix + '\").  Perhaps you meant \"' + data_prefix + filename[N_data_prefix_no_space:] + '\"?')
-
-    elif ((filename.lower() == 'box boundaries') or
-          (filename.lower() == 'box boundary') or
-          (filename.lower() == 'boundaries') or
-          (filename.lower() == 'boundary') or
-          (filename.lower() == 'boundary conditions') or
-          (filename.lower() == 'periodic boundaries') or
-          (filename.lower() == 'periodic boundary conditions') or
-          (filename.lower() == 'periodic_boundaries') or
-          (filename.lower() == 'periodic_boundary_conditions') or
-          (filename.lower() == 'pbc')):
-        # In that case (for one thing) they forgot the data_prefix
-        raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                         'Output file name (\"' + filename +
-                         '\") does not match,\n'
-                         'yet overlaps closely with reserved lttree-file name.\n'
-                         'Perhaps you meant \"' + data_boundary + '\"?\n'
-                         '(Specify periodic boundary conditions this way.)')
-
-    elif ((filename.lower() == 'init') or
-          (filename.lower() == 'in init') or
-          (filename.lower() == 'ininit') or
-          (filename.lower() == 'initialize') or
-          (filename.lower() == 'in initialize') or
-          (filename.lower() == 'ininitialize')):
-        if (filename != in_init):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + in_init + '\"?')
-        # elif (write_command != 'write_once'):
-        #    raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-        #                     'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-        #                     'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-        #                     'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((filename.lower() == 'settings') or
-          (filename.lower() == 'in settings') or
-          (filename.lower() == 'insettings')):
-
-        if (filename != in_settings):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + in_settings + '\"?')
-
-    elif ((filename.lower() == 'set_coords') or
-          (filename.lower() == 'set coords') or
-          (filename.lower() == 'setcoords') or
-          (filename.lower() == 'in set_coords') or
-          (filename.lower() == 'in set coords') or
-          (filename.lower() == 'in setcoords')):
-        if (filename != in_set_coords):
-            raise InputError('Probable typo in ' + ErrorLeader(srcloc.infile, srcloc.lineno) + '\n\n' +
-                             'Output file name (\"' + filename +
-                             '\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"' + in_set_coords + '\"?')
-
-
-def CheckSyntaxCheap(lex):
-    """ Parse() builds a static tree of StaticObjs by parsing text file.
-    -The "lex" argument is afile or input stream which has been converted
-     to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
-    """
-
-    fnames_found = set([])
-    prematurely_read_token = None
-
-    while True:
-
-        if prematurely_read_token == None:
-            command = lex.get_token()
-        else:
-            command = prematurely_read_token
-        prematurely_read_token = None
-
-        #print('Parse(): token = \"'+command+'\", '+lex.error_leader())
-
-        if command == lex.eof:
-            #print('Parse(): EOF encountered\n')
-            break
-
-        if ((command == 'write') or (command == 'write_once')):
-            open_paren = lex.get_token()
-
-            #print('Parse():     open_paren=\"'+open_paren+'\"')
-
-            if open_paren == '{':
-                # ..then the user neglected to specify the "filename" file-name
-                # argument.  In that case, supply the default, ''.
-                # (which is shorthand for the standard out in this case)
-                open_curly = open_paren[0]
-                open_paren = ''
-                close_paren = ''
-                filename = ''
-                srcloc = lex.GetSrcLoc()
-            else:
-                filename = lex.get_token()
-                if filename == ')':
-                    filename == ''
-                    close_paren = ')'
-                else:
-                    close_paren = lex.get_token()
-                open_curly = lex.get_token()
-                srcloc = lex.GetSrcLoc()
-
-            if ((open_curly != '{') or
-                    ((open_paren == '') and (close_paren != '')) or
-                    ((open_paren == '(') and (close_paren != ')'))):
-                raise InputError('Error: in ' + lex.error_leader() + '\n\n'
-                                 'Syntax error at beginning of ' + command + ' command.')
-
-            filename = RemoveOuterQuotes(filename, lex.quotes)
-            # The previous line is similar to:
-            #filename = filename.strip(lex.quotes)
-
-            CheckCommonFileNames(filename, lex.GetSrcLoc(),
-                                 command, fnames_found)
-
-            tmpl_contents = lex.ReadTemplate()
-            StaticObj.CleanupReadTemplate(tmpl_contents, lex)
-
-            for entry in tmpl_contents:
-                if (type(entry) is VarRef):
-
-                    CheckCommonVarNames(entry.prefix,
-                                        entry.descr_str,
-                                        entry.suffix,
-                                        entry.srcloc)
-
-    # if (data_velocities not in fnames_found):
-    #    sys.stderr.write('-------------------------------------------------\n'
-    #                     'WARNING: \"'+data_velocities+'\" file not found\n'
-    #                     '-------------------------------------------------\n')
-    # if (data_pair_coeffs not in fnames_found):
-    #    sys.stderr.write('-------------------------------------------------\n'
-    #                     'WARNING: \"'+data_pair_coeffs+'\" file not found\n'
-    #                     '-------------------------------------------------\n')
-    if (data_atoms not in fnames_found):
-        sys.stderr.write('WARNING: \"' + data_atoms + '\" file not found\n')
-    if (data_masses not in fnames_found):
-        sys.stderr.write('WARNING: \"' + data_masses + '\" file not found\n')
-    # if (data_bonds not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_bonds+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_angles not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_angles+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_dihedrals not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_dihedrals+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_impropers not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_impropers+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_bond_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_bond_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_angle_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_angle_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_dihedral_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_dihedral_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    # if (data_improper_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_imrpoper_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    if (in_init not in fnames_found):
-        sys.stderr.write('WARNING: \"' + in_init + '\" file not found\n')
-
-    if (in_settings not in fnames_found):
-        sys.stderr.write('WARNING: \"' + in_settings + '\" file not found\n')
-
-
-def CheckSyntaxStatic(context_node,
-                      root_node,
-                      atom_column_names,
-                      allow_wildcards,
-                      data_pair_coeffs_defined,
-                      data_bond_coeffs_defined,
-                      data_angle_coeffs_defined,
-                      data_dihedral_coeffs_defined,
-                      data_improper_coeffs_defined,
-                      in_pair_coeffs_defined,
-                      in_bond_coeffs_defined,
-                      in_angle_coeffs_defined,
-                      in_dihedral_coeffs_defined,
-                      in_improper_coeffs_defined,
-                      search_instance_commands):
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands
-    else:
-        # Note: Leaf nodes contain no commands, so skip them
-        if (not hasattr(context_node, 'commands')):
-            return
-        # Otherwise process their commands
-        commands = context_node.commands
-
-    for command in commands:
-        if isinstance(command, WriteFileCommand):
-
-            filename = command.filename
-
-            if filename == None:  # (The "create_var" command causes this)
-                pass
-            elif (filename.find(in_prefix) == 0):  # if filename begins with "In "
-                CheckInFileSyntax(command.tmpl_list,
-                                  root_node,
-                                  allow_wildcards,
-                                  in_pair_coeffs_defined,
-                                  in_bond_coeffs_defined,
-                                  in_angle_coeffs_defined,
-                                  in_dihedral_coeffs_defined,
-                                  in_improper_coeffs_defined)
-
-            elif filename == 'Data Atoms':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) == 0:
-                        pass  # skip blank lines
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                        pass  # skip comment lines
-                    else:
-                        syntax_err = False
-
-                        if len(table[i]) < len(atom_column_names):
-                            syntax_err = True
-                        else:
-                            syntax_err = False
-                            for j in range(0, len(atom_column_names)):
-                                if ((atom_column_names[j].lower() == 'atom-id') and
-                                    (not ((j < len(table[i])) and
-                                          isinstance(table[i][j], VarRef) and
-                                          (table[i][j].prefix in ('$', '${')) and
-                                          (ExtractCatName(table[i][j].descr_str) == 'atom')))):
-                                    syntax_err = True
-                                elif ((atom_column_names[j].lower() == 'molecule-id') and
-                                      (not ((j < len(table[i])) and
-                                            isinstance(table[i][j], VarRef) and
-                                            (table[i][j].prefix in ('$', '${')) and
-                                            (ExtractCatName(table[i][j].descr_str) == 'mol')))):
-                                    syntax_err = True
-                                elif ((atom_column_names[j].lower() == 'atom-type') and
-                                      (not ((j < len(table[i])) and
-                                            (isinstance(table[i][j], VarRef)) and
-                                            (table[i][j].prefix in ('@', '@{')) and
-                                            (table[i][j].nptr.cat_name == 'atom') and
-                                            (table[i][j].nptr.cat_node == root_node)))):
-                                    syntax_err = True
-
-                        if syntax_err:
-                            correct_rows_list = [s for s in atom_column_names]
-                            for j in range(0, len(correct_rows_list)):
-                                if correct_rows_list[j].lower() == 'atom-id':
-                                    correct_rows_list[j] = '$atom:id'
-                                elif correct_rows_list[j].lower() == 'atom-type':
-                                    correct_rows_list[j] = '@atom:type'
-                                elif correct_rows_list[j].lower() == 'molecule-id':
-                                    correct_rows_list[j] = '$mol:id'
-                                correct_rows_msg = ' '.join(correct_rows_list)
-                            raise InputError('----------------------------------------------------\n' +
-                                             '     Syntax error near ' +
-                                             ErrorLeader(table[i][0].srcloc.infile,
-                                                         table[i][0].srcloc.lineno) + '\n'
-                                             '     Invalid "Data Atoms" syntax.\n' +
-                                             'Each line of the \"Data Atoms\" section should have this format:\n\n'
-                                             '  ' + correct_rows_msg + '\n\n'
-                                             'You may have forgotten to specify the LAMMPS atom_style.\n' +
-                                             '(You can do this running moltemplate with the -atom-style _style_ argument.)\n' +
-                                             '----------------------------------------------------\n' +
-                                             g_no_check_msg)
-
-            elif filename == 'Data Bonds':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                                isinstance(table[i][0], TextBlock) and
-                                (len(table[i][0].text) > 0) and
-                                (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 4:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('@', '@{')) and
-                                     (table_entry.nptr.cat_name == 'bond') and
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n' +
-                                                 '     Syntax error near ' +
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno) + '\n'
-                                                 '     Incorrect "Data Bonds" syntax.\n' +
-                                                 'Each line of the \"Data Bonds\" section should have this format:\n\n'
-                                                 '  $bond:id @bond:type $atom:id1 $atom:id2\n' +
-                                                 '----------------------------------------------------\n' +
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Bond List':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                                isinstance(table[i][0], TextBlock) and
-                                (len(table[i][0].text) > 0) and
-                                (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 3:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n' +
-                                                 '     Syntax error near ' +
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno) + '\n'
-                                                 '     Incorrect "Data Bond List" syntax.\n' +
-                                                 'Each lines in this section should have this format:\n\n'
-                                                 '  $bond:id $atom:id1 $atom:id2\n' +
-                                                 '----------------------------------------------------\n' +
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Angles':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                                isinstance(table[i][0], TextBlock) and
-                                (len(table[i][0].text) > 0) and
-                                (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 5:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'angle'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('@', '@{')) and
-                                     (table_entry.nptr.cat_name == 'angle') and
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n' +
-                                                 '     Syntax error near ' +
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno) + '\n'
-                                                 '     Incorrect "Data Angles" syntax.\n' +
-                                                 'Each line of the \"Data Angles\" section should have this format:\n\n'
-                                                 '  $angle:id @angle:type $atom:id1 $atom:id2 $atom:id3\n' +
-                                                 '----------------------------------------------------\n\n' +
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Dihedrals':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                                isinstance(table[i][0], TextBlock) and
-                                (len(table[i][0].text) > 0) and
-                                (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 6:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'dihedral'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('@', '@{')) and
-                                     (table_entry.nptr.cat_name == 'dihedral') and
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 5:
-                                table_entry = table[i][5]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n' +
-                                                 '     Syntax error near ' +
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno) + '\n'
-                                                 '     Incorrect "Data Dihedrals" syntax.\n' +
-                                                 'Each line of the \"Data Dihedrals\" section should have this format:\n\n'
-                                                 '  $dihedral:id @dihedral:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n' +
-                                                 '----------------------------------------------------\n' +
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Impropers':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                                isinstance(table[i][0], TextBlock) and
-                                (len(table[i][0].text) > 0) and
-                                (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 6:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'improper'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('@', '@{')) and
-                                     (table_entry.nptr.cat_name == 'improper') and
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 5:
-                                table_entry = table[i][5]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$', '${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n' +
-                                                 '     Syntax error near ' +
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno) + '\n'
-                                                 '     Incorrect "Data Impropers" syntax.\n' +
-                                                 'Each line of the \"Data Impropers\" section should have this format:\n\n'
-                                                 '  $improper:id @improper:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n' +
-                                                 '----------------------------------------------------\n' +
-                                                 g_no_check_msg)
-
-            # A simple wildcard is the character "*" on its own.
-            # These are okay.
-            # A "compound" wildcard expression is something like
-            # 5*7               or
-            # 5*                or
-            #  *7               or
-            # @{bond:A}*@bond:B or
-            # @{bond:A}*        or
-            # *@bond:B
-            # LAMMPS allows this but in moltemplate this causes
-            # unintended side-effects.  Check for these now.
-            if filename in set(['Data Bond Coeffs',
-                                'Data Angle Coeffs',
-                                'Data Dihedral Coeffs',
-                                'Data Improper Coeffs',
-                                'Data Pair Coeffs']):
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if (isinstance(table[i][0], TextBlock) and
-                                table[i][0].text == '*'):
-                            if filename == 'Data Bond Coeffs':
-                                data_bond_coeffs_defined.add('*')
-                            elif filename == 'Data Angle Coeffs':
-                                data_angle_coeffs_defined.add('*')
-                            elif filename == 'Data Dihedral Coeffs':
-                                data_dihedral_coeffs_defined.add('*')
-                            elif filename == 'Data Improper Coeffs':
-                                data_improper_coeffs_defined.add('*')
-                            elif filename == 'Data Pair Coeffs':
-                                data_pair_coeffs_defined.add(('*', '*'))
-                        else:
-                            compound_wildcard = False
-                            if (len(table[i]) > 1):
-                                if hasattr(table[i][0], '__len__'):
-                                    ltmpl = table[i][0]
-                                else:
-                                    ltmpl = [table[i][0]]
-                                for entry in ltmpl:
-                                    if (isinstance(entry, TextBlock) and
-                                            ('*' in entry.text)):
-                                        compound_wildcard = True
-                                    elif (isinstance(entry, VarRef) and
-                                          ('*' in entry.descr_str)):
-                                        compound_wildcard = True
-                            if compound_wildcard and (not allow_wildcards):
-                                raise InputError('--- Paranoid checking: ---\n'
-                                                 '    Possible error near ' +
-                                                 ErrorLeader(entry.srcloc.infile,
-                                                             entry.srcloc.lineno) + '\n'
-                                                 'The wildcard symbol, \"*\", is not recommended within \"' + filename + '\".\n'
-                                                 'It is safer to specify the parameters for each type explicitly.\n'
-                                                 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
-                                                 'argument.  If not all of the @atom,@bond,@angle,@dihedral,@improper types are\n'
-                                                 'included in the a*b range of values, then MAKE SURE that these types are\n'
-                                                 'assigned to connsecutively increasing integer values by first defining them in\n'
-                                                 'that order, or if that fails, by using the \"-a\" to assign the values manually\n')
-
-            if filename == 'Data Bond Coeffs':
-                # Commenting the next line out.  We did this already:
-                # table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass  # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'bond') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect "Data Bond Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Bond Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n' +
-                                         '     @bond:type list-of-parameters...\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-                    else:
-                        data_bond_coeffs_defined.add(table[i][0].binding)
-
-            elif filename == 'Data Angle Coeffs':
-                # Commenting the next line out.  We did this already:
-                # table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass  # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'angle') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect "Data Angle Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Angle Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n' +
-                                         '     @angle:type list-of-parameters...\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-                    else:
-                        data_angle_coeffs_defined.add(table[i][0].binding)
-
-            elif filename == 'Data Dihedral Coeffs':
-                # Commenting the next line out.  We did this already:
-                # table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass  # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'dihedral') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect "Data Dihedral Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Dihedral Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n' +
-                                         '     @dihedral:type list-of-parameters...\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-                    else:
-                        data_dihedral_coeffs_defined.add(table[i][0].binding)
-
-            elif filename == 'Data Improper Coeffs':
-                # Commenting the next line out.  We did this already:
-                # table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass  # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'improper') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect "Data Improper Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Improper Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n' +
-                                         '     @improper:type list-of-parameters...\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-                    else:
-                        data_improper_coeffs_defined.add(table[i][0].binding)
-
-            elif filename == 'Data Pair Coeffs':
-                # Commenting the next line out.  We did this already:
-                # table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 0) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass  # we dealt with this case earlier
-                    elif ((len(table[i]) > 0) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not ((len(table[i]) > 0) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'atom') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect "Data Pair Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Pair Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n' +
-                                         '     @atom:type list-of-parameters...\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-                    else:
-                        data_pair_coeffs_defined.add((table[i][0].binding,
-                                                      table[i][0].binding))
-
-            elif filename == 'Data Bonds By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not ((len(table[i]) >= 3) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'bond') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect \"Data Bonds By Type\" syntax.\n'
-                                         '  Each line of the \"Data Bonds By Type\" section should begin with an\n'
-                                         '  @bond:type variable followed by 2 atom types.\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-            elif filename == 'Data Angles By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not ((len(table[i]) >= 4) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'angle') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect \"Data Angles By Type\" syntax.\n'
-                                         '  Each line of the \"Data Angles By Type\" section should begin with an\n'
-                                         '  @angle:type variable followed by 3 atom types (and 2 optional bond types).\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-            elif filename == 'Data Dihedrals By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not ((len(table[i]) >= 5) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'dihedral') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect \"Data Dihedrals By Type\" syntax.\n'
-                                         '  Each line of the \"Data Dihedrals By Type\" section should begin with a\n\n'
-                                         '  @dihedral:type variable followed by 4 atom types (and 3 optional bond types).\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-            elif filename == 'Data Impropers By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        # Ignore comment lines (postprocessing removes them)
-                        pass
-                    elif (not ((len(table[i]) >= 5) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and
-                               (table[i][0].nptr.cat_name == 'improper') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n' +
-                                         '     Syntax error near ' +
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno) + '\n'
-                                         '     Incorrect \"Data Impropers By Type\" syntax.\n'
-                                         '  Each line of the \"Data Impropers By Type\" section should begin with an\n\n'
-                                         '  @improper:type variable followed by 4 atom types (and 3 optional bond types).\n' +
-                                         '----------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
-    for child in context_node.children.values():
-        CheckSyntaxStatic(child,
-                          root_node,
-                          atom_column_names,
-                          allow_wildcards,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands)
-
-
-def CheckInFileSyntax(tmpl_list,
-                      root_node,
-                      allow_wildcards,
-                      pair_coeffs_defined,
-                      bond_coeffs_defined,
-                      angle_coeffs_defined,
-                      dihedral_coeffs_defined,
-                      improper_coeffs_defined):
-
-    table = TableFromTemplate(tmpl_list,
-                              [[' ', '\t', '\r'], '\n'],
-                              [True, False])
-
-    for i in range(0, len(table)):
-        assert(hasattr(table[i], '__len__'))
-
-        if len(table[i]) > 0:
-            if ((isinstance(table[i][0], TextBlock)) and
-                (table[i][0].text in set(['bond_coeff',
-                                          'angle_coeff',
-                                          'dihedral_coeff',
-                                          'improper_coeff']))):
-                if len(table[i]) > 1:  # if not deal with error later
-                    if (isinstance(table[i][1], TextBlock) and
-                            table[i][1].text == '*'):
-                        if table[i][0].text == 'bond_coeff':
-                            bond_coeffs_defined.add('*')
-                        elif table[i][0].text == 'angle_coeff':
-                            angle_coeffs_defined.add('*')
-                        elif table[i][0].text == 'dihedral_coeff':
-                            dihedral_coeffs_defined.add('*')
-                        elif table[i][0].text == 'improper_coeff':
-                            improper_coeffs_defined.add('*')
-                    else:
-                        compound_wildcard = False
-                        if (len(table[i]) > 1):
-                            if hasattr(table[i][1], '__len__'):
-                                ltmpl = table[i][1]
-                            else:
-                                ltmpl = [table[i][1]]
-                            for entry in ltmpl:
-                                if (isinstance(entry, TextBlock) and
-                                        ('*' in entry.text)):
-                                    compound_wildcard = True
-                                elif (isinstance(entry, VarRef) and
-                                      ('*' in entry.descr_str)):
-                                    compound_wildcard = True
-                        if compound_wildcard and (not allow_wildcards):
-                            raise InputError('---- Paranoid checking: ---\n'
-                                             '     Possible error near ' +
-                                             ErrorLeader(entry.srcloc.infile,
-                                                         entry.srcloc.lineno) + '\n'
-                                             'The wildcard symbol, \"*\", is not recommended within a \"' +
-                                             table[i][0].text + '\".\n'
-                                             'command. It is safer to specify the parameters for each bond type explicitly.\n'
-                                             'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
-                                             'argument.  If not all of the @bond,@angle,@dihedral,@improper types are included\n'
-                                             'in the range, then MAKE SURE these @bond,@angle,@dihedral,@improper types are\n'
-                                             'assigned to connsecutively increasing integer values by first defining them in\n'
-                                             'that order, or if that fails, by using the \"-a\" to assign the values manually\n')
-
-            if ((isinstance(table[i][0], TextBlock)) and
-                ((table[i][0].text.lower() == 'bondcoeff') or
-                 (table[i][0].text.lower() == 'bond_coeff'))):
-                if table[i][0].text != 'bond_coeff':
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Spelling error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Use \"bond_coeff\", not \"' + table[i][0].text + '\"\n' +
-                                     '----------------------------------------------------\n' +
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                        isinstance(table[i][1], TextBlock) and
-                        (table[i][1].text == '*')):
-                    pass  # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                           (isinstance(table[i][1], VarRef)) and
-                           (table[i][1].prefix in ('@', '@{')) and
-                           (table[i][1].nptr.cat_name == 'bond') and
-                           (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Syntax error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Invalid \"bond_coeff\" command.\n\n' +
-                                     '  Each \"bond_coeff\" command should have the following syntax:\n\n' +
-                                     '    bond_coeff @bond:type [optional style] list-of-parameters...\n' +
-                                     '----------------------------------------------------\n\n' +
-                                     g_no_check_msg)
-                else:
-                    bond_coeffs_defined.add(table[i][1].binding)
-
-            if ((isinstance(table[i][0], TextBlock)) and
-                ((table[i][0].text.lower() == 'anglecoeff') or
-                 (table[i][0].text.lower() == 'angle_coeff'))):
-                if table[i][0].text != 'angle_coeff':
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Spelling error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Use \"angle_coeff\", not \"' + table[i][0].text + '\"\n' +
-                                     '----------------------------------------------------\n' +
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                        isinstance(table[i][1], TextBlock) and
-                        (table[i][1].text == '*')):
-                    pass  # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                           (isinstance(table[i][1], VarRef)) and
-                           (table[i][1].prefix in ('@', '@{')) and
-                           (table[i][1].nptr.cat_name == 'angle') and
-                           (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Syntax error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Invalid \"angle_coeff\" command.\n\n' +
-                                     '  Each \"angle_coeff\" command should have the following syntax:\n\n' +
-                                     '    angle_coeff @angle:type [optional style] list-of-parameters...\n' +
-                                     '----------------------------------------------------\n\n' +
-                                     g_no_check_msg)
-                else:
-                    angle_coeffs_defined.add(table[i][1].binding)
-
-            if ((isinstance(table[i][0], TextBlock)) and
-                ((table[i][0].text.lower() == 'dihedralcoeff') or
-                 (table[i][0].text.lower() == 'dihedral_coeff'))):
-                if table[i][0].text != 'dihedral_coeff':
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Spelling error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Use \"dihedral_coeff\", not \"' + table[i][0].text + '\"\n' +
-                                     '----------------------------------------------------\n' +
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                        isinstance(table[i][1], TextBlock) and
-                        (table[i][1].text == '*')):
-                    pass  # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                           (isinstance(table[i][1], VarRef)) and
-                           (table[i][1].prefix in ('@', '@{')) and
-                           (table[i][1].nptr.cat_name == 'dihedral') and
-                           (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Syntax error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Invalid \"dihedral_coeff\" command.\n\n' +
-                                     '  Each \"dihedral_coeff\" command should have the following syntax:\n\n' +
-                                     '    dihedral_coeff @dihedral:type [optional style] list-of-parameters...\n' +
-                                     '----------------------------------------------------\n\n' +
-                                     g_no_check_msg)
-                else:
-                    dihedral_coeffs_defined.add(table[i][1].binding)
-
-            if ((isinstance(table[i][0], TextBlock)) and
-                ((table[i][0].text.lower() == 'impropercoeff') or
-                 (table[i][0].text.lower() == 'improper_coeff'))):
-                if table[i][0].text != 'improper_coeff':
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Spelling error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Use \"improper_coeff\", not \"' + table[i][0].text + '\"\n' +
-                                     '----------------------------------------------------\n' +
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                        isinstance(table[i][1], TextBlock) and
-                        (table[i][1].text == '*')):
-                    pass  # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                           (isinstance(table[i][1], VarRef)) and
-                           (table[i][1].prefix in ('@', '@{')) and
-                           (table[i][1].nptr.cat_name == 'improper') and
-                           (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Syntax error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Invalid \"improper_coeff\" command.\n\n' +
-                                     '  Each \"improper_coeff\" command should have the following syntax:\n\n' +
-                                     '    improper_coeff @improper:type [optional style] list-of-parameters...\n' +
-                                     '----------------------------------------------------\n\n' +
-                                     g_no_check_msg)
-                else:
-                    improper_coeffs_defined.add(table[i][1].binding)
-
-            elif ((isinstance(table[i][0], TextBlock)) and
-                  ((table[i][0].text.lower() == 'paircoeff') or
-                   (table[i][0].text.lower() == 'pair_coeff'))):
-                if table[i][0].text != 'pair_coeff':
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Spelling error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Use \"pair_coeff\", not \"' + table[i][0].text + '\"\n' +
-                                     '----------------------------------------------------\n' +
-                                     g_no_check_msg)
-
-                if len(table[i]) > 2:  # if not, deal with error later
-                    if ((isinstance(table[i][1], TextBlock) and
-                         (table[i][1].text == '*')) and         #'* *' <--BUG?
-                        (isinstance(table[i][1], TextBlock) and #      <--BUG?
-                         (table[i][1].text == '*'))):           #      <--BUG?
-                        pair_coeffs_defined.add(('*', '*'))
-                    else:
-                        compound_wildcard = False
-                        assert(len(table[i]) > 1)
-
-                        if hasattr(table[i][1], '__len__'):
-                            ltmpl = table[i][1]
-                        else:
-                            ltmpl = [table[i][1]]
-                        for entry in ltmpl:
-                            if (isinstance(entry, TextBlock) and
-                                    ('*' in entry.text)):
-                                compound_wildcard = True
-                            elif (isinstance(entry, VarRef) and
-                                  ('*' in entry.descr_str)):
-                                compound_wildcard = True
-
-                        if hasattr(table[i][2], '__len__'):
-                            ltmpl = table[i][2]
-                        else:
-                            ltmpl = [table[i][2]]
-                        for entry in ltmpl:
-                            if (isinstance(entry, TextBlock) and
-                                    ('*' in entry.text)):
-                                compound_wildcard = True
-                            elif (isinstance(entry, VarRef) and
-                                  ('*' in entry.descr_str)):
-                                compound_wildcard = True
-
-                        if compound_wildcard and (not allow_wildcards):
-                            raise InputError('---- Paranoid checking: ---\n'
-                                             '     Possible error near ' +
-                                             ErrorLeader(entry.srcloc.infile,
-                                                         entry.srcloc.lineno) + '\n'
-                                             'The wildcard symbol, \"*\", is not recommended within a \"pair_coeff\" command.\n'
-                                             'It is safer to specify the parameters for each bond type explicitly.\n'
-                                             'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
-                                             'argument.  If not all of the @atom types are included in the range, then\n'
-                                             'MAKE SURE the relevant @atom types in the * range are assigned to\n'
-                                             'connsecutively increasing integer values by first defining them in that\n'
-                                             'order, or if that fails, by using the \"-a\" to assign the values manually.\n')
-
-                if ((len(table[i]) > 2) and
-                    ((isinstance(table[i][1], TextBlock) and
-                      (table[i][1].text == '*')) or
-                     (isinstance(table[i][2], TextBlock) and
-                      (table[i][2].text == '*')))):
-                    pass  # we dealt with this case earlier
-
-                elif (not ((len(table[i]) > 2) and
-                           (isinstance(table[i][1], VarRef)) and
-                           (table[i][1].prefix in ('@', '@{')) and
-                           (table[i][1].nptr.cat_name == 'atom') and
-                           (table[i][1].nptr.cat_node == root_node) and
-                           (isinstance(table[i][2], VarRef)) and
-                           (table[i][2].prefix in ('@', '@{')) and
-                           (table[i][2].nptr.cat_name == 'atom') and
-                           (table[i][2].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n' +
-                                     '     Syntax error near ' +
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno) + '\n'
-                                     '     Invalid \"pair_coeff\" command.\n\n' +
-                                     '  Each \"pair_coeff\" command should have the following syntax:\n\n' +
-                                     '    pair_coeff @atom:typeI @atom:typeJ [optional style] list-of-parameters...\n' +
-                                     '----------------------------------------------------\n\n' +
-                                     g_no_check_msg)
-                else:
-                    pair_coeffs_defined.add(
-                        (table[i][1].binding, table[i][2].binding))
-
-
-def LttreeCheckParseArgs(argv, settings, main=False, show_warnings=True):
-
-    LttreeParseArgs(argv, settings, False, show_warnings)
-
-    if main:
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.)
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        settings.allow_wildcards = True
-        i = 1
-        while i < len(argv):
-            if argv[i].lower() in ('-allow-wildcards', '-allowwildcards'):
-                settings.allow_wildcards = True
-                del argv[i:i+1]
-            elif argv[i].lower() in ('-forbid-wildcards', '-forbidwildcards'):
-                settings.allow_wildcards = False
-                del argv[i:i+1]
-            else:
-                i += 1
-            #(perhaps later I'll add some additional argumets)
-
-        # The only argument left should be the system.lt file we want to read:
-        if len(argv) == 2:
-            try:
-                # Parse text from the file named argv[1]
-                settings.lex.infile = argv[1]  
-                settings.lex.instream = open(argv[1], 'r')
-            except IOError:
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"' + argv[1] + '\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise InputError('Syntax Error(' + g_program_name + '):\n\n'
-                             '       Unrecognized argument.\n'
-                             '         (That or there is some other problem with the argument list.)\n'
-                             '       The problem begins with these arguments:\n'
-                             '         ' + (' '.join(problem_args)) + '\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-    return
-
-
-#######  control flow begins here: #######
-def main():
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + '\n')
-
-    try:
-        # Parse the argument list and instantiate the lexer we will be using:
-
-        settings = LttreeSettings()
-        LttreeCheckParseArgs([arg for arg in sys.argv], #(deep copy of sys.argv)
-                             settings,
-                             main=True,
-                             show_warnings=True)
-
-        # Invoke syntax checker pass:
-        # This first check only checks for very simple mistakes
-        # (mispelled versions of standard files or variable names).
-        CheckSyntaxCheap(settings.lex)
-        settings.lex.instream.close()
-        # Now read the file again.
-        # This time parse it using StaticObj.ReadTemplate().
-        # (This will allow us to check for deeper problems.)
-        # Parse text from the file named argv[1]
-        #  Note: Assigning settings.lex directly does not work
-        #        because it does not set the include path:
-        #  settings.lex = TemplateLexer(open(settings.lex.infile, 'r'),
-        #                               settings.lex.infile)  <--DONT USE!
-        # Instead reinitialize settings.lex the same way we did earlier:
-        # by using LttreeCheckParseArgs():
-        settings = LttreeSettings()
-        LttreeCheckParseArgs([arg for arg in sys.argv], #(deep copy of sys.argv)
-                             settings,
-                             main=True,
-                             show_warnings=False)
-
-        static_tree_root = StaticObj('', None) # The root of the static tree
-                                               # has name '' (equivalent to '/')
-        # has name '' (equivalent to '/')
-        sys.stderr.write(g_program_name +
-                         ':    parsing the class definitions...')
-        static_tree_root.Parse(settings.lex)
-
-        sys.stderr.write(' done\n' + g_program_name +
-                         ':    looking up classes...')
-        static_tree_root.LookupStaticRefs()
-        sys.stderr.write(' done\n' + g_program_name +
-                         ':    looking up @variables...')
-        AssignStaticVarPtrs(static_tree_root,
-                            search_instance_commands=False)
-        replace_var_pairs = {}
-        FindReplacementVarPairs(static_tree_root, replace_var_pairs)
-        ReplaceVars(static_tree_root, replace_var_pairs,
-                    search_instance_commands=False)
-        AssignStaticVarPtrs(static_tree_root,
-                            search_instance_commands=True)
-        ReplaceVars(static_tree_root, replace_var_pairs,
-                    search_instance_commands=True)
-        sys.stderr.write(' done\n')
-        #sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
-
-        data_pair_coeffs_defined = set([])
-        data_bond_coeffs_defined = set([])
-        data_angle_coeffs_defined = set([])
-        data_dihedral_coeffs_defined = set([])
-        data_improper_coeffs_defined = set([])
-        in_pair_coeffs_defined = set([])
-        in_bond_coeffs_defined = set([])
-        in_angle_coeffs_defined = set([])
-        in_dihedral_coeffs_defined = set([])
-        in_improper_coeffs_defined = set([])
-
-        # Now check the static syntax
-        #  Here we check the contents of the the "write_once()" commands:
-        CheckSyntaxStatic(static_tree_root,
-                          static_tree_root,
-                          settings.column_names,
-                          settings.allow_wildcards,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands=False)
-        #  Here we check the contents of the the "write()" commands:
-        CheckSyntaxStatic(static_tree_root,
-                          static_tree_root,
-                          settings.column_names,
-                          settings.allow_wildcards,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands=True)
-
-        if 'bond' in static_tree_root.categories:
-
-            if ((len(data_bond_coeffs_defined) > 0) and
-                    (len(in_bond_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n' +
-                                 '     Syntax error: You can EITHER use \"bond_coeff\" commands\n' +
-                                 '                    OR you can have a \"Data Bond Coeffs\" section.\n' +
-                                 '     LAMMPS will not allow both (...as of late 2012)\n' +
-                                 '---------------------------------------------------------------------\n' +
-                                 g_no_check_msg)
-                #'     If this is no longer true, to override this error message you must\n'+
-                #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_bond_coeffs_defined) > 0:
-                bond_coeffs_defined = data_bond_coeffs_defined
-            else:
-                bond_coeffs_defined = in_bond_coeffs_defined
-
-            bond_types_have_wildcards = False
-            bond_bindings = static_tree_root.categories['bond'].bindings
-            for nd, bond_binding in bond_bindings.items():
-                if not nd.IsDeleted():
-                    has_wildcard = HasWildcard(bond_binding.full_name)
-                    if has_wildcard:
-                        bond_types_have_wildcards = True
-            for nd, bond_binding in bond_bindings.items():
-                if not nd.IsDeleted():
-                    #has_wildcard = HasWildcard(bond_binding.full_name)
-                    if ((not (bond_binding in bond_coeffs_defined)) and
-                        #(not has_wildcard) and
-                        (not bond_types_have_wildcards) and
-                        (not ('*' in bond_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n' +
-                                         '     Syntax error: Missing bond coeff.\n\n' +
-                                         '  No coeffs for the \"' + bond_binding.full_name + '\" bond type have been\n' +
-                                         'defined, but a reference to that bond type was discovered\n' +
-                                         'near ' + ErrorLeader(bond_binding.refs[0].srcloc.infile,
-                                                               bond_binding.refs[0].srcloc.lineno) + '.   Check this file and also check\n'
-                                         'your \"bond_coeff\" commands or your \"Data Bond Coeffs" section.\n'
-                                         '---------------------------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-        if 'angle' in static_tree_root.categories:
-
-            if ((len(data_angle_coeffs_defined) > 0) and
-                (len(in_angle_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n' +
-                                 '     Syntax error: You can EITHER use \"angle_coeff\" commands\n' +
-                                 '                    OR you can have a \"Data Angle Coeffs\" section.\n' +
-                                 '     LAMMPS will not allow both (...as of late 2012)\n' +
-                                 '---------------------------------------------------------------------\n' +
-                                 g_no_check_msg)
-                #'     If this is no longer true, to override this error message you must\n'+
-                #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_angle_coeffs_defined) > 0:
-                angle_coeffs_defined = data_angle_coeffs_defined
-            else:
-                angle_coeffs_defined = in_angle_coeffs_defined
-
-            angle_types_have_wildcards = False
-            angle_bindings = static_tree_root.categories['angle'].bindings
-            for nd, angle_binding in angle_bindings.items():
-                if not nd.IsDeleted():
-                    has_wildcard = HasWildcard(angle_binding.full_name)
-                    if has_wildcard:
-                        angle_types_have_wildcards = True
-            for nd, angle_binding in angle_bindings.items():
-                if not nd.IsDeleted():
-                    #has_wildcard = HasWildcard(angle_binding.full_name)
-                    if ((not (angle_binding in angle_coeffs_defined)) and
-                        #(not has_wildcard)) and
-                        (not angle_types_have_wildcards) and
-                        (not ('*' in angle_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n' +
-                                         '     Syntax error: Missing angle coeff.\n\n' +
-                                         '  No coeffs for the \"' + angle_binding.full_name + '\" angle type have been\n' +
-                                         'defined, but a reference to that angle type was discovered\n' +
-                                         'near ' + ErrorLeader(angle_binding.refs[0].srcloc.infile,
-                                                               angle_binding.refs[0].srcloc.lineno) + '.   Check this file and\n'
-                                         'also check your \"angle_coeff\" commands or your \"Data Angle Coeffs" section.\n' +
-                                         '---------------------------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-        if 'dihedral' in static_tree_root.categories:
-            #sys.stderr.write('dihedral_bindings = '+str(dihedral_bindings)+'\n')
-
-            if ((len(data_dihedral_coeffs_defined) > 0) and
-                (len(in_dihedral_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n' +
-                                 '     Syntax error: You can EITHER use \"dihedral_coeff\" commands\n' +
-                                 '                    OR you can have a \"Data Dihedral Coeffs\" section.\n' +
-                                 '     LAMMPS will not allow both (...as of late 2012)\n' +
-                                 '---------------------------------------------------------------------\n' +
-                                 g_no_check_msg)
-                #'     If this is no longer true, to override this error message you must\n'+
-                #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_dihedral_coeffs_defined) > 0:
-                dihedral_coeffs_defined = data_dihedral_coeffs_defined
-            else:
-                dihedral_coeffs_defined = in_dihedral_coeffs_defined
-
-            dihedral_types_have_wildcards = False
-            dihedral_bindings = static_tree_root.categories[
-                'dihedral'].bindings
-            for nd, dihedral_binding in dihedral_bindings.items():
-                if not nd.IsDeleted():
-                    has_wildcard = HasWildcard(dihedral_binding.full_name)
-                    if has_wildcard:
-                        dihedral_types_have_wildcards = True
-            for nd, dihedral_binding in dihedral_bindings.items():
-                if not nd.IsDeleted():
-                    #has_wildcard = HasWildcard(dihedral_binding.full_name)
-                    if ((not (dihedral_binding in dihedral_coeffs_defined)) and
-                        #(not has_wildcard) and
-                        (not dihedral_types_have_wildcards) and
-                        (not ('*' in dihedral_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n' +
-                                         '     Syntax error: Missing dihedral coeff.\n\n' +
-                                         '  No coeffs for the \"' + dihedral_binding.full_name + '\" dihedral type have been\n' +
-                                         'defined, but a reference to that dihedral type was discovered\n' +
-                                         'near ' + ErrorLeader(dihedral_binding.refs[0].srcloc.infile,
-                                                               dihedral_binding.refs[0].srcloc.lineno) + '.   Check this file and\n'
-                                         'also check your \"dihedral_coeff\" commands or your \"Data Dihedral Coeffs" section.\n' +
-                                         '---------------------------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-        if 'improper' in static_tree_root.categories:
-
-            if ((len(data_improper_coeffs_defined) > 0) and
-                    (len(in_improper_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n' +
-                                 '     Syntax error: You can EITHER use \"improper_coeff\" commands\n' +
-                                 '                    OR you can have a \"Data Improper Coeffs\" section.\n' +
-                                 '     LAMMPS will not allow both (...as of late 2012)\n' +
-                                 '---------------------------------------------------------------------\n' +
-                                 g_no_check_msg)
-                #'     If this is no longer true, to override this error message you must\n'+
-                #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_improper_coeffs_defined) > 0:
-                improper_coeffs_defined = data_improper_coeffs_defined
-            else:
-                improper_coeffs_defined = in_improper_coeffs_defined
-
-            improper_types_have_wildcards = False
-            improper_bindings = static_tree_root.categories[
-                'improper'].bindings
-            for nd, improper_binding in improper_bindings.items():
-                if not nd.IsDeleted():
-                    has_wildcard = HasWildcard(improper_binding.full_name)
-                    if has_wildcard:
-                        improper_types_have_wildcards = True
-            for nd, improper_binding in improper_bindings.items():
-                if not nd.IsDeleted():
-                    #has_wildcard = HasWildcard(improper_binding.full_name)
-                    if ((not (improper_binding in improper_coeffs_defined)) and
-                        #(not has_wildcard) and
-                        (not improper_types_have_wildcards) and
-                        (not ('*' in improper_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n' +
-                                         '     Syntax error: Missing improper coeff.\n\n' +
-                                         '  No coeffs for the \"' + improper_binding.full_name + '\" improper type have been\n' +
-                                         'defined, but a reference to that improper type was discovered\n' +
-                                         'near ' + ErrorLeader(improper_binding.refs[0].srcloc.infile,
-                                                               improper_binding.refs[0].srcloc.lineno) + '.   Check this file and\n'
-                                         'also check your \"improper_coeff\" commands or your \"Data Improper Coeffs" section.\n' +
-                                         '---------------------------------------------------------------------\n' +
-                                         g_no_check_msg)
-
-        if 'atom' in static_tree_root.categories:
-
-            if ((len(data_pair_coeffs_defined) > 0) and
-                (len(in_pair_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n' +
-                                 '     Syntax error: You can EITHER use \"pair_coeff\" commands\n' +
-                                 '                    OR you can have a \"Data Pair Coeffs\" section.\n' +
-                                 '     LAMMPS will not allow both (...as of late 2012)\n' +
-                                 '---------------------------------------------------------------------\n' +
-                                 g_no_check_msg)
-                #'     If this is no longer true, to override this error message you must\n'+
-                #'     disable error checking by running moltemplate with the -nocheck option.\n')
-
-            if len(data_pair_coeffs_defined) > 0:
-                pair_coeffs_defined = data_pair_coeffs_defined
-            else:
-                pair_coeffs_defined = in_pair_coeffs_defined
-
-            atom_types_have_wildcards = False
-            atom_bindings = static_tree_root.categories['atom'].bindings
-            for nd, atom_binding in atom_bindings.items():
-                if not nd.IsDeleted():
-                    has_wildcard = HasWildcard(atom_binding.full_name)
-                    if has_wildcard:
-                        atom_types_have_wildcards = True
-            for nd, atom_binding in atom_bindings.items():
-                if not nd.IsDeleted():
-                    #has_wildcard = HasWildcard(atom_binding.full_name)
-                    if ((not ((atom_binding, atom_binding)
-                              in
-                              pair_coeffs_defined)) and
-                        #(not has_wildcard) and
-                        (not atom_types_have_wildcards) and
-                        (not (('*', '*') in pair_coeffs_defined)) and
-                        (not (atom_binding.nptr.cat_name,
-                              atom_binding.nptr.cat_node,
-                              atom_binding.nptr.leaf_node)
-                         in replace_var_pairs)):
-
-                        raise InputError('---------------------------------------------------------------------\n' +
-                                         '     Syntax error: Missing pair coeff.\n\n' +
-                                         '  No pair coeffs for the \"' + atom_binding.full_name + '\" atom type have been\n' +
-                                         'defined, but a reference to that atom type was discovered\n' +
-                                         'near ' + ErrorLeader(atom_binding.refs[0].srcloc.infile,
-                                                               atom_binding.refs[0].srcloc.lineno) + '.   Check this file and\n'
-                                         'also check your \"pair_coeff\" commands or your \"Data Pair Coeffs" section.\n\n' +
-                                         g_no_check_msg)
-        # else:
-        #    raise InputError('Error: No atom types (@atom) have been defined.\n')
-
-        sys.stderr.write(g_program_name + ': -- No errors detected. --\n')
-        exit(0)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(1)
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/lttree_postprocess.py b/tools/moltemplate/moltemplate/lttree_postprocess.py
deleted file mode 100755
index 41eb8ed858..0000000000
--- a/tools/moltemplate/moltemplate/lttree_postprocess.py
+++ /dev/null
@@ -1,344 +0,0 @@
-#!/usr/bin/env python
-
-"""
-    lttree_postprocess.py
-    This is a stand-alone python script which checks the files created by
-    lttree.py to insure that the standard instance-variables ($variables)
-    have all been defined.  This script performs a task which is very similar
-    to the task performed by lttree_check.py.  This script attempts to detect
-    mistakes in the names of $atom, $bond, $angle, $dihedral, $improper, & $mol
-    variables.
-
-"""
-
-import sys
-
-try:
-    from .lttree_styles import *
-    from .ttree_lex import ExtractCatName
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from lttree_styles import *
-    from ttree_lex import ExtractCatName
-
-g_program_name = __file__.split('/')[-1]  # = 'lttree_postprocess.py'
-g_version_str = '0.5.1'
-g_date_str = '2017-8-23'
-
-def main():
-    atom_style = 'full'
-    ttree_assignments_fname = 'ttree_assignments.txt'
-
-    defined_mols = set([])
-    defined_atoms = set([])
-    defined_bonds = set([])
-    defined_angles = set([])
-    defined_dihedrals = set([])
-    defined_impropers = set([])
-
-    g_no_check_msg = \
-        '(To override this error, run moltemplate using the \"-nocheck\" argument.)\n'
-
-    if len(sys.argv) > 1:
-        for i in range(0, len(sys.argv)):
-            if ((sys.argv[i].lower() == '-atomstyle') or
-                    (sys.argv[i].lower() == '-atom-style') or
-                    (sys.argv[i].lower() == '-atom_style')):
-                if i + 1 >= len(sys.argv):
-                    raise InputError('Error(' + g_program_name + '): The ' + sys.argv[i] + ' flag should be followed by a LAMMPS\n'
-                                     '       atom_style name (or single quoted string containing a space-separated\n'
-                                     '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
-
-                atom_style = sys.argv[i + 1]
-            elif ((sys.argv[i].lower() == '-ttreeassignments') or
-                  (sys.argv[i].lower() == '-ttree-assignments') or
-                  (sys.argv[i].lower() == '-ttree_assignments')):
-                if i + 1 >= len(sys.argv):
-                    raise InputError('Error(' + g_program_name + '): The ' + sys.argv[i] + ' flag should be followed by \n'
-                                     '       a file containing the variable bindings created by ttree/moltemplate.\n')
-                ttree_assignments_fname = sys.argv[i + 1]
-            else:
-                pass  # ignore other arguments (they are intended for lttree.py)
-
-
-    atom_column_names = AtomStyle2ColNames(atom_style)
-    i_atomid = 0
-    i_molid = -1
-    for i in range(0, len(atom_column_names)):
-        if atom_column_names[i].lower() == 'atom-id':
-            i_atomid = i
-        elif atom_column_names[i].lower() == 'molecule-id':
-            i_molid = i
-    i_max_column = max(i_atomid, i_molid)
-
-
-    # The following variables are defined in "lttree_styles.py"
-    #data_atoms="Data Atoms"
-    #data_masses="Data Masses"
-    #data_velocities="Data Velocities"
-    #data_bonds="Data Bonds"
-    #data_angles="Data Angles"
-    #data_dihedrals="Data Dihedrals"
-    #data_impropers="Data Impropers"
-
-
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + '\n')
-
-    try:
-        # ------------ defined_atoms ------------
-        try:
-            f = open(data_atoms + '.template', 'r')
-        except:
-            raise InputError('Error(' + g_program_name + '): Unable to open file\n' +
-                             '\"' + data_atoms + '.template\"\n'
-                             '       for reading.  (Do your files lack a \"' +
-                             data_atoms + '\" section?)\n'
-                             + g_no_check_msg + '\n')
-
-        for line_orig in f:
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-            else:
-                line = line_orig.rstrip('\n')
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            elif len(tokens) <= i_max_column:
-                raise InputError('Error(' + g_program_name + '): The following line from\n'
-                                 '     "\"' + data_atoms + '.template\" has bad format:\n\n'
-                                 + line_orig + '\n'
-                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                 + g_no_check_msg + '\n')
-            else:
-                defined_atoms.add(tokens[i_atomid])
-                if i_molid != -1:
-                    defined_mols.add(tokens[i_molid])
-
-        f.close()
-
-        # ------------ defined_bonds ------------
-        try:
-            f = open(data_bonds + '.template', 'r')
-
-            for line_orig in f:
-                ic = line_orig.find('#')
-                if ic != -1:
-                    line = line_orig[:ic]
-                else:
-                    line = line_orig.rstrip('\n')
-
-                tokens = line.strip().split()
-                if len(tokens) == 0:
-                    pass
-                elif len(tokens) < 4:
-                    raise InputError('Error(' + g_program_name + '): The following line from\n'
-                                     '     "\"' + data_bonds + '.template\" has bad format:\n\n'
-                                     + line_orig + '\n'
-                                     '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                     + g_no_check_msg + '\n')
-                else:
-                    defined_bonds.add(tokens[0])
-            f.close()
-        except:
-            pass  # Defining bonds (stored in the data_bonds file) is optional
-
-        # ------------ defined_angles ------------
-        try:
-            f = open(data_angles + '.template', 'r')
-            for line_orig in f:
-                ic = line_orig.find('#')
-                if ic != -1:
-                    line = line_orig[:ic]
-                else:
-                    line = line_orig.rstrip('\n')
-
-                tokens = line.strip().split()
-                if len(tokens) == 0:
-                    pass
-                elif len(tokens) < 5:
-                    raise InputError('Error(' + g_program_name + '): The following line from\n'
-                                     '     "\"' + data_angles + '.template\" has bad format:\n\n'
-                                     + line_orig + '\n'
-                                     '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                     + g_no_check_msg + '\n')
-                else:
-                    defined_angles.add(tokens[0])
-            f.close()
-        except:
-            pass  # Defining angles (stored in the data_angles file) is optional
-
-        # ------------ defined_dihedrals ------------
-        try:
-            f = open(data_dihedrals + '.template', 'r')
-            for line_orig in f:
-                ic = line_orig.find('#')
-                if ic != -1:
-                    line = line_orig[:ic]
-                else:
-                    line = line_orig.rstrip('\n')
-
-                tokens = line.strip().split()
-                if len(tokens) == 0:
-                    pass
-                elif len(tokens) < 6:
-                    raise InputError('Error(' + g_program_name + '): The following line from\n'
-                                     '     "\"' + data_dihedrals + '.template\" has bad format:\n\n'
-                                     + line_orig + '\n'
-                                     '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                     + g_no_check_msg + '\n')
-                else:
-                    defined_dihedrals.add(tokens[0])
-            f.close()
-        except:
-            # Defining dihedrals (stored in the data_dihedrals file) is optional
-            pass
-
-        # ------------ defined_impropers ------------
-        try:
-            f = open(data_impropers + '.template', 'r')
-
-            for line_orig in f:
-                ic = line_orig.find('#')
-                if ic != -1:
-                    line = line_orig[:ic]
-                else:
-                    line = line_orig.rstrip('\n')
-
-                tokens = line.strip().split()
-                if len(tokens) == 0:
-                    pass
-                elif len(tokens) < 6:
-                    raise InputError('Error(' + g_program_name + '): The following line from\n'
-                                     '     "\"' + data_impropers + '.template\" has bad format:\n\n'
-                                     + line_orig + '\n'
-                                     '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                     + g_no_check_msg + '\n')
-                else:
-                    defined_impropers.add(tokens[0])
-            f.close()
-        except:
-            # Defining impropers (stored in the data_impropers file) is optional
-            pass
-
-        # ---- Check ttree_assignments to make sure variables are defined ----
-
-        try:
-            f = open(ttree_assignments_fname, 'r')
-        except:
-            raise InputError('Error(' + g_program_name + '): Unable to open file\n' +
-                             '\"' + ttree_assignments_fname + '\"\n'
-                             '       for reading.  (Do your files lack a \"' +
-                             data_atoms + '\" section?)\n'
-                             + g_no_check_msg + '\n')
-
-        for line_orig in f:
-
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-                usage_location_str = 'near ' + line_orig[ic + 1:]
-            else:
-                line = line_orig.rstrip('\n')
-                usage_location_str = ''
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            if len(tokens) > 0:
-                # This file contains a list of variables of the form:
-                #
-                # @/atom:MoleculeType1:C    1
-                # @/atom:MoleculeType1:H    2
-                # @/atom:MoleculeType2:N    3
-                # $/atom:molecule1:N1    1
-                # $/atom:molecule1:C1    2
-                #   :
-                # $/atom:molecule1141:CH    13578
-                # $/atom:molecule1142:N3    13579
-                #   :
-                # We only care about instance variables (which use the '$' prefix)
-                # Lines corresponding to static variables (which use the '@' prefix)
-                # are ignored during this pass.
-                i_prefix = tokens[0].find('$')
-                if i_prefix != -1:
-                    descr_str = tokens[0][i_prefix + 1:]
-                    cat_name = ExtractCatName(descr_str)
-
-                    if ((cat_name == 'atom') and
-                            (tokens[0] not in defined_atoms)):
-                        raise InputError('Error(' + g_program_name + '): ' + usage_location_str + '\n' +
-                                         '      Reference to undefined $atom:\n\n'
-                                         '            ' + tokens[0] + '     (<--full name)\n\n' +
-                                         '      (If that atom belongs to a molecule (or other subunit), make sure that\n' +
-                                         '       you specified the correct path which leads to it (using / and ..))\n\n' +
-                                         g_no_check_msg)
-
-                    elif ((cat_name == 'bond') and
-                          (tokens[0] not in defined_bonds)):
-                        raise InputError('Error(' + g_program_name + '): ' + usage_location_str + '\n' +
-                                         '      Reference to undefined $bond:\n\n'
-                                         '            ' + tokens[0] + '     (<--full name)\n\n' +
-                                         '      (If that bond belongs to a molecule (or other subunit), make sure that\n' +
-                                         '       you specified the correct path which leads to it (using / and ..))\n\n' +
-                                         g_no_check_msg)
-
-                    elif ((cat_name == 'angle') and
-                          (tokens[0] not in defined_angles)):
-                        raise InputError('Error(' + g_program_name + '): ' + usage_location_str + '\n' +
-                                         '      Reference to undefined $angle:\n\n' +
-                                         '            ' + tokens[0] + '     (<--full name)\n\n' +
-                                         '      (If that angle belongs to a molecule (or other subunit), make sure that\n' +
-                                         '       you specified the correct path which leads to it (using / and ..))\n\n' +
-                                         g_no_check_msg)
-
-                    elif ((cat_name == 'dihedral') and
-                          (tokens[0] not in defined_dihedrals)):
-                        raise InputError('Error(' + g_program_name + '): ' + usage_location_str + '\n\n' +
-                                         '      Reference to undefined $dihedral:\n\n'
-                                         '            ' + tokens[0] + '     (<--full name)\n\n' +
-                                         '    (If that dihedral belongs to a molecule (or other subunit), make sure that\n' +
-                                         '     you specified the correct path which leads to it (using / and ..))\n\n' +
-                                         g_no_check_msg)
-
-                    elif ((cat_name == 'improper') and
-                          (tokens[0] not in defined_impropers)):
-                        raise InputError('Error(' + g_program_name + '): ' + usage_location_str + '\n' +
-                                         '      Reference to undefined $improper:\n\n'
-                                         '            ' + tokens[0] + '     (<--full name)\n\n' +
-                                         '    (If that improper belongs to a molecule (or other subunit), make sure that\n' +
-                                         '     you specified the correct path which leads to it (using / and ..))\n\n' +
-                                         g_no_check_msg)
-
-                    # I used to generate an error when a users defines a $mol
-                    # variable but does not associate any atoms with it (or if the
-                    # user systematically deletes all the atoms in that molecule),
-                    # but I stopped this practice.
-                    # I don't think there is any real need to complain if some
-                    # molecule id numbers are undefined.  LAMMPS does not care.
-                    #
-                    # elif ((cat_name == 'mol') and
-                    #    (tokens[0] not in defined_mols)):
-                    #    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                    #                     '      Reference to undefined $mol (molecule-ID) variable:\n\n'
-                    #                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                    #                     '    (If that molecule is part of a larger molecule, then make sure that\n'+
-                    #                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
-                    #                     g_no_check_msg)
-
-        f.close()
-
-        sys.stderr.write(g_program_name + ': -- No errors detected. --\n')
-        exit(0)
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/lttree_styles.py b/tools/moltemplate/moltemplate/lttree_styles.py
deleted file mode 100644
index 5691aaddf6..0000000000
--- a/tools/moltemplate/moltemplate/lttree_styles.py
+++ /dev/null
@@ -1,249 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-try:
-    from .ttree_lex import InputError
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import InputError
-
-# Users of lttree typically generate the following files:
-# The variable below refer to file names generated by
-# write() and write_once() commands in a lttree-file.
-# (I keep changing my mind what I want these names to be.)
-data_prefix = "Data "
-data_prefix_no_space = "Data"
-data_atoms = "Data Atoms"
-data_masses = "Data Masses"
-data_velocities = "Data Velocities"
-data_bonds = "Data Bonds"
-data_bond_list = "Data Bond List"
-data_angles = "Data Angles"
-data_dihedrals = "Data Dihedrals"
-data_impropers = "Data Impropers"
-data_bond_coeffs = "Data Bond Coeffs"
-data_angle_coeffs = "Data Angle Coeffs"
-data_dihedral_coeffs = "Data Dihedral Coeffs"
-data_improper_coeffs = "Data Improper Coeffs"
-data_pair_coeffs = "Data Pair Coeffs"
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-data_bonds_by_type = "Data Bonds By Type"
-data_angles_by_type = "Data Angles By Type"
-data_dihedrals_by_type = "Data Dihedrals By Type"
-data_impropers_by_type = "Data Impropers By Type"
-
-# class2 data sections
-data_bondbond_coeffs = "Data BondBond Coeffs"
-data_bondangle_coeffs = "Data BondAngle Coeffs"
-data_middlebondtorsion_coeffs = "Data MiddleBondTorsion Coeffs"
-data_endbondtorsion_coeffs = "Data EndBondTorsion Coeffs"
-data_angletorsion_coeffs = "Data AngleTorsion Coeffs"
-data_angleangletorsion_coeffs = "Data AngleAngleTorsion Coeffs"
-data_bondbond13_coeffs = "Data BondBond13 Coeffs"
-data_angleangle_coeffs = "Data AngleAngle Coeffs"
-
-# sections for non-point-like particles:
-data_ellipsoids = "Data Ellipsoids"
-data_lines = "Data Lines"
-data_triangles = "Data Triangles"
-
-# periodic boundary conditions
-data_boundary = "Data Boundary"
-# (for backward compatibility), an older version of this file was named:
-data_pbc = "Data PBC"
-
-# The files are fragments of a LAMMPS data file (see "read_data").
-# In addition, moltemplate may also generate the following files:
-in_prefix = "In "
-in_prefix_no_space = "In"
-in_init = "In Init"
-in_settings = "In Settings"
-in_coords = "In Coords"
-# These files represent different sections of the LAMMPS input script.
-
-
-# Atom Styles in LAMMPS as of 2011-7-29
-g_style_map = {'angle':     ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'atomic':    ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               'body':      ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'],
-               'bond':      ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'charge':    ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'],
-               'dipole':    ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'],
-               'dpd':       ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'],
-               'electron':  ['atom-ID', 'atom-type', 'q', 'spin', 'eradius', 'x', 'y', 'z'],
-               'ellipsoid': ['atom-ID', 'atom-type', 'x', 'y', 'z', 'quatw', 'quati', 'quatj', 'quatk'],
-               'full':      ['atom-ID', 'molecule-ID', 'atom-type', 'q', 'x', 'y', 'z'],
-               'line':      ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'],
-               'meso':      ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'],
-               'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'],
-               'peri':      ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'],
-               'smd':       ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'],
-               'sphere':    ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'],
-               'template':  ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'],
-               'tri':       ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'],
-               'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'],
-               'hybrid':    ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               # The following styles were removed from LAMMPS as of 2012-3
-               'colloid':   ['atom-ID', 'atom-type', 'x', 'y', 'z'],
-               'granular':  ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z']}
-
-
-def AtomStyle2ColNames(atom_style_string):
-
-    atom_style_string = atom_style_string.strip()
-    if len(atom_style_string) == 0:
-        raise InputError('Error: Invalid atom_style\n'
-                         '       (The atom_style command was followed by an empty string.)\n')
-    atom_style_args = atom_style_string.split()
-    atom_style = atom_style_args[0]
-
-    hybrid_args = atom_style_args[1:]
-    if (atom_style not in g_style_map):
-        if (len(atom_style_args) >= 2):
-            # If the atom_style_string includes at least 2 words, then we
-            # interpret this as a list of the individual column names
-            return atom_style_args
-        else:
-            raise InputError(
-                'Error: Unrecognized atom_style: \"' + atom_style + '\"\n')
-
-    if (atom_style != 'hybrid'):
-        return g_style_map[atom_style]
-    else:
-        column_names = ['atom-ID', 'atom-type', 'x', 'y', 'z']
-        if (len(hybrid_args) == 0):
-            raise InputError(
-                'Error: atom_style hybrid must be followed by a sub_style.\n')
-        for sub_style in hybrid_args:
-            if (sub_style not in g_style_map):
-                raise InputError(
-                    'Error: Unrecognized atom_style: \"' + sub_style + '\"\n')
-            for cname in g_style_map[sub_style]:
-                if cname not in column_names:
-                    column_names.append(cname)
-
-        return column_names
-
-
-def ColNames2AidAtypeMolid(column_names):
-    # Because of the diversity of ways that these
-    # numbers are referred to in the LAMMPS documentation,
-    # we have to be flexible and allow the user to refer
-    # to these quantities in a variety of ways.
-    # Hopefully this covers everything:
-
-    if 'atom-ID' in column_names:
-        i_atomid = column_names.index('atom-ID')
-    elif 'atom−ID' in column_names:  # (− is the character used in the manual)
-        i_atomid = column_names.index('atom−ID')
-    elif 'atomID' in column_names:
-        i_atomid = column_names.index('atomID')
-    elif 'atomid' in column_names:
-        i_atomid = column_names.index('atomid')
-    elif 'id' in column_names:
-        i_atomid = column_names.index('id')
-    elif 'atom' in column_names:
-        i_atomid = column_names.index('atom')
-    elif '$atom' in column_names:
-        i_atomid = column_names.index('$atom')
-    else:
-        raise InputError('Error: List of column names lacks an \"atom-ID\"\n')
-
-    if 'atom-type' in column_names:
-        i_atomtype = column_names.index('atom-type')
-    elif 'atom−type' in column_names:  # (− hyphen character used in manual)
-        i_atomtype = column_names.index('atom−type')
-    elif 'atomtype' in column_names:
-        i_atomtype = column_names.index('atomtype')
-    elif 'type' in column_names:
-        i_atomtype = column_names.index('type')
-    elif '@atom' in column_names:
-        i_atomtype = column_names.index('@atom')
-    else:
-        raise InputError(
-            'Error: List of column names lacks an \"atom-type\"\n')
-
-    i_molid = None
-    if 'molecule-ID' in column_names:
-        i_molid = column_names.index('molecule-ID')
-    elif 'molecule−ID' in column_names:  # (− hyphen character used in manual)
-        i_molid = column_names.index('molecule−ID')
-    elif 'moleculeID' in column_names:
-        i_molid = column_names.index('moleculeID')
-    elif 'moleculeid' in column_names:
-        i_molid = column_names.index('moleculeid')
-    elif 'molecule' in column_names:
-        i_molid = column_names.index('molecule')
-    elif 'molID' in column_names:
-        i_molid = column_names.index('molID')
-    elif 'molid' in column_names:
-        i_molid = column_names.index('molid')
-    elif 'mol' in column_names:
-        i_molid = column_names.index('mol')
-    elif '$mol' in column_names:
-        i_molid = column_names.index('$mol')
-    else:
-        pass  # some atom_types do not have a valid molecule-ID
-
-    return i_atomid, i_atomtype, i_molid
-
-
-def ColNames2Coords(column_names):
-    """ Which of the columns correspond to coordinates
-        which must be transformed using rigid-body
-        (affine: rotation + translation) transformations?
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    i_x = None
-    i_y = None
-    i_z = None
-    if 'x' in column_names:
-        i_x = column_names.index('x')
-    if 'y' in column_names:
-        i_y = column_names.index('y')
-    if 'z' in column_names:
-        i_z = column_names.index('z')
-    if (((i_x != None) != (i_y != None)) or
-            ((i_y != None) != (i_z != None)) or
-            ((i_z != None) != (i_x != None))):
-        raise InputError(
-            'Error: custom atom_style list must define x, y, and z.\n')
-    return [[i_x, i_y, i_z]]
-
-
-def ColNames2Vects(column_names):
-    """ Which of the columns correspond to coordinates
-        which must be transformed using rotations?
-        Some coordinates like dipole moments and
-        ellipsoid orientations should only be rotated
-        (not translated).
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    vects = []
-    i_mux = None
-    i_muy = None
-    i_muz = None
-    if 'mux' in column_names:
-        i_mux = column_names.index('mux')
-    if 'muy' in column_names:
-        i_muy = column_names.index('muy')
-    if 'muz' in column_names:
-        i_muz = column_names.index('muz')
-    if (((i_mux != None) != (i_muy != None)) or
-            ((i_muy != None) != (i_muz != None)) or
-            ((i_muz != None) != (i_mux != None))):
-        raise InputError(
-            'Error: custom atom_style list must define mux, muy, and muz or none.\n')
-    if i_mux != None:
-        vects.append([i_mux, i_muy, i_muz])
-    return vects
diff --git a/tools/moltemplate/moltemplate/nbody_Angles.py b/tools/moltemplate/moltemplate/nbody_Angles.py
deleted file mode 100644
index 9cc5456b01..0000000000
--- a/tools/moltemplate/moltemplate/nbody_Angles.py
+++ /dev/null
@@ -1,57 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-
-# This file defines how 3-body angle interactions are generated by moltemplate
-# by default.  It can be overridden by supplying your own custom file.
-
-#    To find 3-body "angle" interactions, we would use this subgraph:
-#
-#
-#       *---*---*           =>  1st bond connects atoms 0 and 1
-#       0   1   2               2nd bond connects atoms 1 and 2
-#
-
-bond_pattern = Ugraph([(0, 1), (1, 2)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1-2 and 2-1-0:
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 3 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an angle interaction is a function of the angle between.
-    three consecutively bonded atoms (referred to here as: 0,1,2).
-    This angle does not change when swapping the atoms at either end (0 and 2).
-    So it does not make sense to define a separate 3-body angle
-    interaction between atoms 0,1,2  AS WELL AS an interaction between  2,1,0.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the third atom.  (Later we will check to see if we
-    have already defined an interaction between these 3 atoms.  If not then
-    we create a new one.)
-
-    """
-    # match[0][0:2] contains the ID numbers for the 3 atoms in the match
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    # match[1][0:1] contains the ID numbers for the 2 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    if atom0 < atom2:
-        # return ((atom0, atom1, atom2), (bond0, bond1))  same thing as:
-        return match
-    else:
-        return ((atom2, atom1, atom0), (bond1, bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_Bonds.py b/tools/moltemplate/moltemplate/nbody_Bonds.py
deleted file mode 100644
index 64c82700b7..0000000000
--- a/tools/moltemplate/moltemplate/nbody_Bonds.py
+++ /dev/null
@@ -1,35 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-#    To find 2-body "bond" interactions, we would use this subgraph:
-#
-#
-#       *---*           =>  one bond connects atoms 0 and 1
-#       0   1
-#
-
-bond_pattern = Ugraph([(0, 1)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1 and 1-0:
-def canonical_order(match):
-    """
-    It does not make sense to define a separate bond between atoms 1 and 2,
-    and between atoms 2 and 1.  This function will swap the atoms in the bond
-    if the first atom > second atom.
-
-    """
-    # match[0][0:2] contains the ID numbers for the 2 atoms in the match
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    # match[1][0:1] contains the ID numbers for the 1 bond
-    bond0 = match[1][0]
-    if atom0 < atom1:
-        # return ((atom0, atom1), (bond0))  same thing as:
-        return match
-    else:
-        return ((atom1, atom0), (bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_Dihedrals.py b/tools/moltemplate/moltemplate/nbody_Dihedrals.py
deleted file mode 100644
index 86fbdd3414..0000000000
--- a/tools/moltemplate/moltemplate/nbody_Dihedrals.py
+++ /dev/null
@@ -1,58 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-# This file defines how dihedral interactions are generated by moltemplate.sh
-# by default.  It can be overridden by supplying your own custom file.
-
-#    To find 4-body "dihedral" interactions, we would use this subgraph:
-#
-#                              1st bond connects atoms 0 and 1
-#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
-#       0   1   2   3          3rd bond connects atoms 2 and 3
-#
-
-bond_pattern = Ugraph([(0, 1), (1, 2), (2, 3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of a dihedral interaction is a function of the dihedral-angle.
-    The dihedral-angle is usually defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3. This angle does not change when reversing the
-    order of the atoms.  So it does not make sense to define a separate
-    dihedral interaction between atoms  0,1,2,3   AS WELL AS between   3,2,1,0.
-    So we sort the atoms so that the first atom has a lower atomID than the
-    last atom.  (Later we will check to see if we have already defined an
-    interaction between these 4 atoms.  If not then we create a new one.)
-
-    """
-
-    # match[0][0:3] contains the ID numbers of the 4 atoms in the match
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers of the the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 < atom3:
-        # return ((atom0, atom1, atom2, atom3), (bond0, bond1, bond2))  same
-        # as:
-        return match
-    else:
-        return ((atom3, atom2, atom1, atom0), (bond2, bond1, bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_Impropers.py b/tools/moltemplate/moltemplate/nbody_Impropers.py
deleted file mode 100644
index bbb88bd37f..0000000000
--- a/tools/moltemplate/moltemplate/nbody_Impropers.py
+++ /dev/null
@@ -1,66 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-# This file defines how improper interactions are generated by moltemplate.sh
-# by default.  It can be overridden by supplying your own custom file
-# (for example, see "opls_imp.py")
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*
-#      1         2
-#
-
-bond_pattern = Ugraph([(0, 1), (0, 2), (0, 3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an improper interactions is a function of the improper angle.
-    The improper-angle is usually defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the
-    angle between the 0,1,2 plane and atom 3.)
-    This angle does not change when swapping the MIDDLE pair of atoms (1 and 2)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of MIDDLE pair of atoms
-     are the central atom, and there are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper
-    interaction between atoms 0,1,2,3   AS WELL AS between  0,2,1,3.
-    So we sort the atoms and bonds so that the second atom has a always has
-    a lower atomID than the third atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        # return ((atom0,atom1,atom2,atom3), (bond0,bond1,bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0, atom2, atom1, atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/__init__.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/__init__.py
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/angles_nosym.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/angles_nosym.py
deleted file mode 100644
index 8241102a0a..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/angles_nosym.py
+++ /dev/null
@@ -1,41 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-
-# This file defines how 3-body angle interactions are generated by moltemplate
-# by default.  It can be overridden by supplying your own custom file.
-
-#    To find 3-body "angle" interactions, we would use this subgraph:
-#
-#
-#       *---*---*           =>  1st bond connects atoms 0 and 1
-#       0   1   2               2nd bond connects atoms 1 and 2
-#
-
-bond_pattern = Ugraph([(0, 1), (1, 2)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1-2 and 2-1-0:
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    However, some angle_styles (such as angle_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the formula for the
-    interaction between atoms 1,2,3 is not the same as the formula
-    for the interaction between atoms 3,2,1.
-    In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/bonds_nosym.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/bonds_nosym.py
deleted file mode 100644
index ad8914cf81..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/bonds_nosym.py
+++ /dev/null
@@ -1,32 +0,0 @@
-try:
-    from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph
-
-
-#    To find 2-body "bond" interactions, we would use this subgraph:
-#
-#
-#       *---*           =>  one bond connects atoms 0 and 1
-#       0   1
-#
-
-bond_pattern = Ugraph([(0, 1)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1-2 and 2-1-0:
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    However, occasionally we DON'T want to modify the atom order.
-    In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py
deleted file mode 100644
index d4b7d22b2e..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py
+++ /dev/null
@@ -1,61 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the
-    canonical_order().  Then the re-ordered list of atom and bond ids is
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-    angle interaction between atoms 0, 1, 2, 3  AND 0, 2, 1, 3.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  Alternately, it may instead be defined as the
-    angle between the 0,1,2 plane and atom 3.  Either way, this angle does
-    not change when swapping the middle pair of atoms (1 and 2)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  0,2,1,3.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIsortJKL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIsortJKL.py
deleted file mode 100644
index ded4b984a4..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIsortJKL.py
+++ /dev/null
@@ -1,44 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the
-    canonical_order().  Then the re-ordered list of atom and bond ids is
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  In this
-    case we assume the second atom is the central atom (the "hub"), and the
-    energy is invariant with respect to permutations of the other 3 atoms.
-    So we arbitrarily sort these other 3 atoms in increasing order
-    (as well as the bonds which connect the central atom to them).
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    bonds = match[1]
-    ab=[(atom1,0), (atom2,1), (atom3,2)]
-    ab.sort()
-    return ((atom0, ab[0][0], ab[1][0], ab[2][0]),
-            (bonds[ab[0][1]], bonds[ab[1][1]], bonds[ab[2][1]]))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIswapJK.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIswapJK.py
deleted file mode 100644
index d4b7d22b2e..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIswapJK.py
+++ /dev/null
@@ -1,61 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the
-    canonical_order().  Then the re-ordered list of atom and bond ids is
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-    angle interaction between atoms 0, 1, 2, 3  AND 0, 2, 1, 3.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  Alternately, it may instead be defined as the
-    angle between the 0,1,2 plane and atom 3.  Either way, this angle does
-    not change when swapping the middle pair of atoms (1 and 2)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  0,2,1,3.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py
deleted file mode 100644
index b00a2afda8..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py
+++ /dev/null
@@ -1,68 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           0
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*
-#      2         3
-#
-# In OPLS, the central atom is the second atom ("1").
-# This differs from other force-fields.
-# We take this detail into account in the line below:
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-
-# As with other force-fields, the improper-angle is the angle between the planes
-# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
-# (This is implemented in LAMMPS using an improper_style which requires
-#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an improper interactions is a function of the improper angle.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the
-    angle between the 0,1,2 plane and atom 3.)
-    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 <= atom3:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJsortIKL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJsortIKL.py
deleted file mode 100644
index e17e3d76ac..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJsortIKL.py
+++ /dev/null
@@ -1,44 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*
-#      0         2
-#
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the
-    canonical_order().  Then the re-ordered list of atom and bond ids is
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  In this
-    case we assume the second atom is the central atom (the "hub"), and the
-    energy is invariant with respect to permutations of the other 3 atoms.
-    So we arbitrarily sort these other 3 atoms in increasing order
-    (as well as the bonds which connect the central atom to them).
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    bonds = match[1]
-    ab=[(atom0,0), (atom2,1), (atom3,2)]
-    ab.sort()
-    return ((ab[0][0], atom1, ab[1][0], ab[2][0]),
-            (bonds[ab[0][1]], bonds[ab[1][1]], bonds[ab[2][1]]))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJswapIL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJswapIL.py
deleted file mode 100644
index b00a2afda8..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJswapIL.py
+++ /dev/null
@@ -1,68 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           0
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*
-#      2         3
-#
-# In OPLS, the central atom is the second atom ("1").
-# This differs from other force-fields.
-# We take this detail into account in the line below:
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-
-# As with other force-fields, the improper-angle is the angle between the planes
-# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
-# (This is implemented in LAMMPS using an improper_style which requires
-#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an improper interactions is a function of the improper angle.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the
-    angle between the 0,1,2 plane and atom 3.)
-    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 <= atom3:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/dihedrals_nosym.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/dihedrals_nosym.py
deleted file mode 100644
index 1873d0b464..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/dihedrals_nosym.py
+++ /dev/null
@@ -1,37 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-
-#    To find 4-body "dihedral" interactions, we would use this subgraph:
-#
-#                              1st bond connects atoms 0 and 1
-#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
-#       0   1   2   3          3rd bond connects atoms 2 and 3
-#
-
-bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    However, some dihedral_styles (such as dihedral_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the formula for the
-    interaction between atoms 1,2,3,4 is not the same as the formula
-    for the interaction between atoms 4,3,2,1.
-    In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/gaff_imp.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/gaff_imp.py
deleted file mode 100644
index 734ba16833..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/gaff_imp.py
+++ /dev/null
@@ -1,78 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-# This file defines how improper interactions are generated in AMBER (GAFF).
-# To use it, add "(gaff_imp.py)" to the name of the "Data Impropers By Type"
-# section, and make sure this file is located in the "common" directory.
-# For example:
-# write_once("Data Impropers By Type (gaff_imp.py)") {
-#   ...
-# }
-
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           0
-#           *                  1st bond connects atoms 2 and 0
-#           |              =>  2nd bond connects atoms 2 and 1
-#         _.*._                3rd bond connects atoms 2 and 3
-#       *'  2  `*
-#      1         3
-#
-# In AMBER/GAFF, the central atom is the third atom ("2").
-# http://archive.ambermd.org/201307/0519.html
-# This differs from other force-fields.
-# We take this detail into account in the line below:
-
-bond_pattern = Ugraph([(2,0), (2,1), (2,3)])
-
-# As with other force-fields, the improper-angle is the angle between the planes
-# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
-# (This is implemented in LAMMPS using an improper_style which requires
-#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an improper interactions is a function of the improper angle.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the
-    angle between the 0,1,2 plane and atom 3.)
-    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 <= atom3:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/impropers_nosym.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/impropers_nosym.py
deleted file mode 100644
index f56b0ef2b4..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/impropers_nosym.py
+++ /dev/null
@@ -1,37 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent
-    with the type of N-body interaction being considered.
-    However, some improper_styles (such as improper_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the resulting interaction
-    is not equivalent.  In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/opls_imp.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/opls_imp.py
deleted file mode 100644
index 2b7e5c15dd..0000000000
--- a/tools/moltemplate/moltemplate/nbody_alt_symmetry/opls_imp.py
+++ /dev/null
@@ -1,76 +0,0 @@
-try:
-    from ..nbody_graph_search import Ugraph
-except:
-    # not installed as a module
-    from nbody_graph_search import Ugraph
-
-# This file defines how improper interactions are generated in OPLS.
-# To use it, add "(opls_imp.py)" to the name of the "Data Impropers By Type"
-# section, and make sure this file is located in the "common" directory.
-# For example:
-# write_once("Data Impropers By Type (opls_imp.py)") {
-#   ...
-# }
-
-
-#    To find 4-body "improper" interactions,
-#    (by default, most of the time), we would use this subgraph:
-#           0
-#           *                  1st bond connects atoms 2 and 0
-#           |              =>  2nd bond connects atoms 2 and 1
-#         _.*._                3rd bond connects atoms 2 and 3
-#       *'  2  `*
-#      1         3
-#
-# In OPLS (as implemented in TINKER .PRM files), the central atom
-# is the third atom ("2").
-
-bond_pattern = Ugraph([(2,0), (2,1), (2,3)])
-
-# As with other force-fields, the improper-angle is the angle between the planes
-# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
-# (This is implemented in LAMMPS using an improper_style which requires
-#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
-
-def canonical_order(match):
-    """
-    Before defining a new interaction, we must check to see if an
-    interaction between these same 4 atoms has already been created
-     (perhaps listed in a different, but equivalent order).
-    If we don't check for this this, we will create many unnecessary redundant
-    interactions (which can slow down he simulation).
-    To avoid this, I define a "canonical_order" function which sorts the atoms
-    and bonds in a way which is consistent with the symmetry of the interaction
-    being generated...  Later the re-ordered list of atom and bond ids will be
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.  Note that
-    the energy of an improper interactions is a function of the improper angle.
-    The "improper angle" is often defined as the angle between planes formed
-    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the
-    angle between the 0,1,2 plane and atom 3.)
-    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
-    (except for a change of sign, which does not matter since the energy functions
-     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
-     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
-    Consequently it does not make sense to define a separate 4-body improper-
-    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
-    So we sort the atoms and bonds so that the first atom has a always has
-    a lower atomID than the last atom.  (Later we will check to see if we
-    have already defined an interaction between these 4 atoms.  If not then
-    we create a new one.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 <= atom3:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_by_type.py b/tools/moltemplate/moltemplate/nbody_by_type.py
deleted file mode 100755
index 1d73b23fb9..0000000000
--- a/tools/moltemplate/moltemplate/nbody_by_type.py
+++ /dev/null
@@ -1,694 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-man_page_text = """
-
-    nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    nbody_by_type.py X < old.data > new.data
-
-    --or--
-
-    nbody_by_type.py X \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody X.data \\
-                     -nbodybytype X_by_type.data \\
-                     > new_X.data
-
-    In both cases "X" denotes the interaction type, which
-    is either "Angles", "Dihedrals", or "Impropers".
-    (Support for other interaction types can be added by the user. See below.)
-
-    -------- Example 1 -------
-
-    nbody_by_type.py X < old.data > new.data
-
-    In this example, nbody_by_type.py reads a LAMMPS data file
-    "orig.data", and extracts the relevant section ("Angles",
-    "Dihedrals", or "Impropers").  It also looks a section named "X By Type",
-       (eg. "Angles By type", "Impropers By type", "Impropers By type")
-    which contains a list of criteria for automatically defining additional
-    interactions of that type.  For example, this file might contain:
-
-    Angle By Type
-
-    7 1 2 1 * *
-    8 2 2 * * *
-    9 3 4 3 * *
-
-    The first column is an interaction type ID.
-    The next 3 columns are atom type identifiers.
-    The final 2 columns are bond type identifiers.
-    The * is a wildcard symbol indicating there is no preference for bond types
-    in this example.  (Optionally, regular expressions can also be used to
-    define a type match, by enclosing the atom or bond type in / slashes.)
-
-        The first line tells us to that there should be a 3-body "Angle"
-    interaction of type "7" whenever an atom of type 1 is bonded to an atom
-    of type "2", which is bonded to another atom of type "1" again.
-    The second line tells us that an angle is defined whenever three atoms
-    are bonded together and the first two are of type "2".
-    (Redundant angle interactions are filtered.)
-
-        New interactions are created for every group of bonded
-    atoms which match these criteria if they are bonded together
-    in the relevant way for that interaction type (as determined by
-    nbody_X.py), and printed to the standard output.  For example,
-    suppose you are automatically generating 3-body "Angle" interactions using:
-
-    nbody_by_type Angles < old.data > new.data
-
-    The file "new.data" will be identical to "old.data", however the
-    "Angles By Type" section will be deleted, and the following lines of
-    text will be added to the "Angles" section:
-
-    394 7 5983 5894 5895
-    395 7 5984 5895 5896
-    396 7 5985 5896 5897
-     :  :   :    :    :
-    847 9 14827 14848 14849
-
-    The numbers in the first column are counters which assign a ID to
-    every interaction of that type, and start where the original "Angles"
-    data left off (New angle ID numbers do not overlap with old ID numbers).
-    The text in the second column ("7", "9", ...) matches the text from the
-    first column of the "Angle By Type" section of the input file.
-
-    -------- Example 2 -------
-
-    nbody_by_type.py X \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody X.data \\
-                     -nbodybytype X_by_type.data \\
-                     -prefix "SOMESTRING" -suffix "ANOTHERSTRING" \\
-                     > new_X.data
-
-    In particular, for Angle interactions:
-
-    nbody_by_type.py Angles \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody angles.data \\
-                     -nbodybytype angles_by_type.data \\
-                     > new_Angles.data
-
-    When run this way, nbody_by_type.py behaves exactly the same way
-    as in Example 1, however only the lines of text corresponding to
-    the new generated interactions are printed, (not the entire data file).
-    Also note, that when run this way, nbody_by_type.py does not read the
-    LAMMPS data from the standard input.  Instead, it reads each section of
-    the data file from a different file indicated by the arguments following
-    the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
-
-    "Angles" is a 3-body interaction style.  So when run this way,
-    nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
-
-Note: the atom, bond and other IDs/types in need not be integers.
-
-Note: This program must be distributed with several python modules, including:
-        nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py.  These
-      contain bond definitions for angular, dihedral, and improper interactions.
-      (In case any new interaction types are ever added to LAMMPS, with only
-      a few lines of python it is easy to edit to define new bonded
-      interaction types by supplying new "nbody_X.py" python module.
-      Refer to the modules listed above for examples.)
-
-Note: Optional "-prefix" and "-suffix" arguments can be included to decorate
-      the interaction IDs (first column).  For example, -prefix "auto_" and
-      -suffix "_angle", causes "new_Angles.data" to contain the following text:
-
-    auto_394_angle 7 5983 5894 5895
-    auto_395_angle 7 5984 5895 5896
-    auto_396_angle 7 5985 5896 5897
-          :        :   :    :    :
-    auto_847_angle 9 14827 14848 14849
-
-"""
-
-g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
-g_date_str = '2017-2-06'
-g_version_str = '0.20.0'
-
-bond_pattern_module_name = ""
-
-import os
-import sys
-sys.path.append(os.getcwd())
-import importlib
-
-if sys.version < '2.6':
-    raise InputError('Error: Using python ' + sys.version + '\n'
-                     '       Alas, you must upgrade to a newer version of python (2.6 or later).')
-elif sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version (' +
-                     sys.version + ').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2013-10-25\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-
-try:
-    from .extract_lammps_data import *
-    from .nbody_by_type_lib import GenInteractions_str
-    from .ttree_lex import *
-    from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (ImportError, SystemError, ValueError):
-    from extract_lammps_data import *
-    from nbody_by_type_lib import GenInteractions_str
-    from ttree_lex import *
-    from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-
-def GenInteractions_lines(lines_atoms,
-                          lines_bonds,
-                          lines_nbody,
-                          lines_nbodybytype,
-                          atom_style,
-                          g_bond_pattern,
-                          canonical_order,  # function to sort atoms and bonds
-                          prefix='',
-                          suffix='',
-                          report_progress=False,
-                          check_undefined=False):
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids_str = []
-    atomtypes_str = []
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                raise(InputError('Error not enough columns on line ' +
-                                 str(iv + 1) + ' of \"Atoms\" section.'))
-            tokens = SplitQuotedString(line)
-            atomids_str.append(EscCharStrToChar(tokens[i_atomid]))
-            atomtypes_str.append(EscCharStrToChar(tokens[i_atomtype]))
-
-    bondids_str = []
-    bondtypes_str = []
-    bond_pairs = []
-    for ie in range(0, len(lines_bonds)):
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-            if len(tokens) < 4:
-                raise(InputError('Error not enough columns on line ' +
-                                 str(ie + 1) + ' of \"Bonds\" section.'))
-            bondids_str.append(EscCharStrToChar(tokens[0]))
-            bondtypes_str.append(EscCharStrToChar(tokens[1]))
-            bond_pairs.append((EscCharStrToChar(tokens[2]),
-                               EscCharStrToChar(tokens[3])))
-
-    typepattern_to_coefftypes = []
-
-    for i in range(0, len(lines_nbodybytype)):
-        line = lines_nbodybytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-
-            if ((len(tokens) != 1 + g_bond_pattern.GetNumVerts()) and
-                (len(tokens) != 1 + g_bond_pattern.GetNumVerts()
-                                  + g_bond_pattern.GetNumEdges())):
-                raise(InputError('Error: Wrong number of columns in \"By Type\" section of data file.\n'
-                                 'Offending line:\n' +
-                                 '\"' + line + '\"\n'
-                                 'Expected either ' +
-                                 str(1 + g_bond_pattern.GetNumVerts()) + ' or ' +
-                                 str(1 + g_bond_pattern.GetNumVerts() +
-                                     g_bond_pattern.GetNumEdges())
-                                 + ' colunms.'))
-
-            coefftype = EscCharStrToChar(tokens[0])
-            typepattern = []
-
-            for typestr in tokens[1:]:
-                if ((len(typestr) >= 2) and
-                        (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append(re.compile(regex_str))
-                else:
-                    typepattern.append(EscCharStrToChar(typestr))
-
-            # If the user neglected to specify the bond types, assume '*'
-            if len(tokens) == 1 + g_bond_pattern.GetNumVerts():
-                typepattern += ['*'] * g_bond_pattern.GetNumEdges()
-
-            typepattern_to_coefftypes.append([typepattern, coefftype])
-
-    coefftype_to_atomids_str = GenInteractions_str(bond_pairs,
-                                                   g_bond_pattern,
-                                                   typepattern_to_coefftypes,
-                                                   canonical_order,
-                                                   atomids_str,
-                                                   atomtypes_str,
-                                                   bondids_str,
-                                                   bondtypes_str,
-                                                   report_progress,
-                                                   check_undefined)
-    lines_nbody_new = []
-    for coefftype, atomids_list in coefftype_to_atomids_str.items():
-        for atomids_found in atomids_list:
-            n = len(lines_nbody) + len(lines_nbody_new) + 1
-            line = prefix + str(n) + suffix + ' ' + \
-                coefftype + ' ' + (' '.join(atomids_found)) + '\n'
-            lines_nbody_new.append(line)
-
-    return lines_nbody_new
-
-
-def GenInteractions_files(lines_data,
-                          src_bond_pattern,
-                          fname_atoms,
-                          fname_bonds,
-                          fname_nbody,
-                          fname_nbodybytype,
-                          section_name,
-                          section_name_bytype,
-                          atom_style,
-                          prefix='',
-                          suffix='',
-                          report_progress=False,
-                          check_undefined=False):
-
-    if fname_atoms == None:
-        lines_atoms = [
-            line for line in ExtractDataSection(lines_data, 'Atoms')]
-    else:
-        try:
-            f = open(fname_atoms, 'r')
-        except:
-            sys.stderr.write('Error: Unable to open file \"' +
-                             fname_atoms + '\" for reading.\n')
-            sys.exit(-1)
-        lines_atoms = [line for line in f.readlines()
-                       if ((len(line.strip()) > 0) and (line.strip()[0] != '#'))]
-        f.close()
-
-    if fname_bonds == None:
-        lines_bonds = [
-            line for line in ExtractDataSection(lines_data, 'Bonds')]
-    else:
-        try:
-            f = open(fname_bonds, 'r')
-        except IOError:
-            sys.stderr.write('Error: Unable to open file \"' +
-                             fname_bonds + '\" for reading.\n')
-            sys.exit(-1)
-        lines_bonds = [line for line in f.readlines()
-                       if ((len(line.strip()) > 0) and (line.strip()[0] != '#'))]
-        f.close()
-
-    if fname_nbody == None:
-        lines_nbody = [line for line in ExtractDataSection(
-            lines_data, section_name)]
-    else:
-        try:
-            f = open(fname_nbody, 'r')
-            lines_nbody = [line for line in f.readlines()
-                           if ((len(line.strip()) > 0) and (line.strip()[0] != '#'))]
-            f.close()
-        except IOError:
-            #sys.stderr.write('    (omitting optional file \"'+fname_nbody+'\")\n')
-            lines_nbody = []
-
-    if fname_nbodybytype == None:
-        lines_nbodybytype = [line for
-                             line in ExtractDataSection(lines_data,
-                                                        section_name_bytype)]
-
-    else:
-        try:
-            f = open(fname_nbodybytype, 'r')
-        except:
-            sys.stderr.write('Error: Unable to open file \"' +
-                             fname_nbodybytype + '\" for reading.\n')
-            sys.exit(-1)
-        lines_nbodybytype = [line for line in f.readlines()
-                             if((len(line.strip()) > 0)and(line.strip()[0] != '#'))]
-        f.close()
-
-    # search locations
-    package_opts = [[src_bond_pattern, __package__],
-                    ['nbody_alt_symmetry.'+src_bond_pattern, __package__]]
-
-    if __package__:
-        for i, _ in enumerate(package_opts):
-            package_opts[i][0] = '.' + package_opts[i][0]
-        package_opts.append(['.'+src_bond_pattern, __package__+'.nbody_alt_symmetry'])
-
-
-    g = None
-    for name, pkg in package_opts:
-        try:
-            g = importlib.import_module(name, pkg)
-            break
-        except (ImportError, SystemError, ValueError):
-            pass
-
-    if g is None:
-        sys.stderr.write('Error: Unable to locate file \"' +
-                         src_bond_pattern + '.py\"\n'
-                         '       (Did you mispell the file name?\n'
-                         '        Check the \"nbody_alt_symmetry/\" directory.)\n')
-        sys.exit(-1)
-
-    return GenInteractions_lines(lines_atoms,
-                                 lines_bonds,
-                                 lines_nbody,
-                                 lines_nbodybytype,
-                                 atom_style,
-                                 g.bond_pattern,
-                                 g.canonical_order,
-                                 prefix,
-                                 suffix,
-                                 report_progress,
-                                 check_undefined)
-
-
-def main():
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-
-        fname_atoms = None
-        fname_bonds = None
-        fname_nbody = None
-        fname_nbodybytype = None
-        atom_style = 'full'
-        prefix = ''
-        suffix = ''
-        check_undefined = False
-
-        argv = [arg for arg in sys.argv]
-
-        if len(argv) == 1:
-            raise InputError('Error: Missing argument required.\n'
-                             '       The \"' + g_program_name +
-                             '\" program requires an argument containing the\n'
-                             '       name of a section from a LAMMPS data file storing bonded interactions.\n'
-                             '       (For example: "Angles", "Dihedrals", or "Impropers".)\n'
-                             #'        Note: The first letter of each section is usually capitalized.)\n'
-                             '\n'
-                             '--------------- general documentation -------------\n'
-                             '\n' + man_page_text + '\n')
-
-        section_name = ''         # (This will be replaced later.)
-        section_name_bytype = ''  # (This will be replaced later.)
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                    (argv[i].lower() == '--?') or
-                    (argv[i].lower() == '-help') or
-                    (argv[i].lower() == '-help')):
-                if i + 1 >= len(argv):
-                    sys.stdout.write(man_page_text + '\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-bonds':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-nbody':
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-
-                    # raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "'+section_name+' section of a LAMMPS data file.\n')
-                fname_nbody = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-nbodybytype':
-                if i + 1 >= len(argv):
-                    raise InputError(
-                        'Error: ' + argv[i] + ' flag should be followed by a file name\n')
-
-                    # raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_nbodybytype = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif ((argv[i].lower() == '-atom-style') or
-                  (argv[i].lower() == '-atom_style')):
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n'
-                                     '       (Or single quoted string which includes a space-separated\n'
-                                     '       list of column names.)\n')
-                atom_style = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-prefix':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a prefix string\n'
-                                     '       (a string you want to appear to the left of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-suffix':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by a suffix string\n'
-                                     '       (a string you want to appear to the right of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-subgraph':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a python file\n'
-                                     '       containing the definition of the subgraph you are searching for\n'
-                                     '       and it\'s symmetry properties.\n'
-                                     '       (See nbody_Dihedrals.py for example.)\n')
-                bond_pattern_module_name = argv[i + 1]
-                # If the file name ends in ".py", then strip off this suffix.
-                # The next line does not work.  Too lazy to care why.
-                # bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
-                # Do this instead
-                pc = bond_pattern_module_name.rfind('.py')
-                if pc != -1:
-                    bond_pattern_module_name = bond_pattern_module_name[0:pc]
-
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-section':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the LAMMPS\n'
-                                     '       Data section describing the type of interaction being generated.\n'
-                                     '       (For example: \"Angles\", \"Dihedrals\", \"Impropers\", etc...)\n')
-                section_name = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-sectionbytype':
-                if i + 1 >= len(argv):
-                    raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the\n'
-
-                                     '       write_once(\"???? By Type\") section describing how to create the\n'
-                                     '       interactions.  (For example: \"Angles By Type\", \"Dihedrals By Type\",\n'
-                                     '        \"Impropers By Type\", etc...  Note that this argument\n'
-                                     '        will contain spaces, so surround it with quotes.)\n')
-
-                section_name_bytype = argv[i + 1]
-                del(argv[i:i + 2])
-
-            elif argv[i].lower() == '-checkff':
-                check_undefined = True
-                del(argv[i:i + 1])
-
-            elif argv[i][0] == '-':
-                raise InputError('Error(' + g_program_name + '):\n'
-                                 'Unrecogized command line argument \"' + argv[i] + '\"\n')
-            else:
-                i += 1
-
-        # if len(argv) == 1:
-        #    raise InputError('Error: Missing argument required.\n'
-        #                     '       The \"'+g_program_name+'\" program requires an argument containing the\n'
-        #                     '       name of a section from a LAMMPS data file storing bonded interactions.\n'
-        #                     '       (For example: "Angles", "Dihedrals", or "Impropers".)\n')
-        #                     #'        Note: The first letter of each section is usually capitalized.)\n'
-
-        if len(argv) == 1:
-            pass
-        elif len(argv) == 2:
-            section_name = argv[1]
-            section_name_bytype = section_name + ' By Type'
-            # default bond_pattern_module name
-            if bond_pattern_module_name == "":  # <--if not set by user
-                bond_pattern_module_name = 'nbody_' + section_name
-            del(argv[1:2])
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise InputError('Syntax Error(' + g_program_name + '):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         ' + (' '.join(problem_args)) + '\n\n'
-                             '       (The actual problem may be earlier in the argument list.)\n')
-
-        if ((section_name == '') or
-            (section_name_bytype == '') or
-            (bond_pattern_module_name == '')):
-            raise InputError('Syntax Error(' + g_program_name + '):\n\n'
-                             '       You have not defined the following arguments:\n'
-                             '       -section name\n'
-                             '       -sectionbytype namebytype\n'
-                             '       -subgraph pythonfile.py\n')
-
-        # ------------ Done parsing argument list ----------
-
-        if (fname_atoms or fname_bonds or fname_nbody or fname_nbodybytype):
-            output_full_DATA_file = False
-            lines_data = []
-        else:
-            output_full_DATA_file = True
-            lines_data = sys.stdin.readlines()
-
-        # Calculate the interactions and generate a list of lines of text
-
-        lines_new_interactions = \
-            GenInteractions_files(lines_data,
-                                  bond_pattern_module_name,
-                                  fname_atoms,
-                                  fname_bonds,
-                                  fname_nbody,
-                                  fname_nbodybytype,
-                                  section_name,
-                                  section_name_bytype,
-                                  atom_style,
-                                  prefix,
-                                  suffix,
-                                  True,
-                                  check_undefined)
-
-        # Print this text to the standard out.
-
-        # Question: Do we write out the entire DATA file,
-        # or just the portion that was generated by this program?
-
-        if not output_full_DATA_file:
-            # ...then only print out the interactions which were generated
-            # by this program, omitting any lines from the original data file:
-
-            # (This is the way I usually run this program.)
-            for line in lines_new_interactions:
-                sys.stdout.write(line)
-
-        else:
-
-            # ...then print out the entire data file, deleting the "By Type"
-            # section, and adding the generated lines of text to the
-            # corresponding
-
-            # If present, update the interaction counter at the beginning
-            # of the LAMMPS data file.  (For example, if if 100 new "Angles"
-            # interactions were generated, replace "2 Angles" with "102 Angles")
-            #
-            for i in range(0, len(lines_data)):
-                line = lines_data[i].strip()
-                tokens = SplitQuotedString(line)
-
-                # updating the interaction counter
-                if ((len(tokens) == 2) and (tokens[1] == (section_name).lower())):
-                    tokens[0] = str(int(tokens[0]) +
-                                    len(lines_new_interactions))
-                    lines_data[i] = ' '.join(tokens) + '\n'
-
-                # stop when you come to a section header
-                elif line in lammps_data_sections:
-                    #"lammps_data_sections" is defined in "extract_lammps_data.py"
-                    break
-
-            # locate the appropriate section of the data file
-            # (storing the type of interactions we just created)
-            i_nbody_a, i_nbody_b = \
-                FindDataSection(lines_data, section_name)
-
-            if i_nbody_a == -1:
-                if len(lines_new_interactions) > 0:
-                    # If not found, create a new section at the end of the file,
-                    # containing a section name followed by the list of lines
-                    lines_data += ['\n', section_name + '\n', '\n'] + \
-                        lines_new_interactions + ['\n']
-            else:
-                # Insert the new lines into the existing section
-                lines_data[i_nbody_b:i_nbody_b] = lines_new_interactions
-
-            # Figure out where the "By Type" section is located
-            # (so we skip over it)
-            i_bytype_a, i_bytype_b = \
-                FindDataSection(lines_data, section_name_bytype)
-
-            in_bytype_section = False
-            for i in range(0, len(lines_data)):
-                line = lines_data[i].strip()
-                # Omit all lines of text in the 'By Type' section (including the
-                # header and commments or blank lines which immediately follow
-                # it.)
-                if line == section_name_bytype:
-                    in_bytype_section = True
-                elif i == i_bytype_b:
-                    in_bytype_section = False
-
-                if not in_bytype_section:
-                    sys.stdout.write(lines_data[i])
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/nbody_by_type_lib.py b/tools/moltemplate/moltemplate/nbody_by_type_lib.py
deleted file mode 100644
index da5a3b0452..0000000000
--- a/tools/moltemplate/moltemplate/nbody_by_type_lib.py
+++ /dev/null
@@ -1,468 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-
-import sys
-from collections import defaultdict
-
-
-#from collections import namedtuple
-if sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version (' +
-                     sys.version + ').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2013-10-25\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-
-from collections import defaultdict
-
-try:
-    from .nbody_graph_search import Ugraph, GraphMatcher
-    from .ttree_lex import MatchesPattern, MatchesAll, InputError
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from nbody_graph_search import Ugraph, GraphMatcher
-    from ttree_lex import MatchesPattern, MatchesAll, InputError
-
-#import gc
-
-
-def GenInteractions_int(G_system,
-                        g_bond_pattern,
-                        typepattern_to_coefftypes,
-                        canonical_order,  # function to sort atoms and bonds
-                        atomtypes_int2str,
-                        bondtypes_int2str,
-                        report_progress=False,  # print messages to sys.stderr?
-                        check_undefined_atomids_str = None):
-    """
-    GenInteractions() automatically determines a list of interactions
-    present in a system of bonded atoms (argument "G_system"),
-    which satisfy the bond topology present in "g_bond_pattern", and
-    satisfy the atom and bond type requirements in "typepattern_to_coefftypes".
-
-    Whenever a set of atoms in "G_system" are bonded together in a way which
-    matches "g_bond_pattern", and when the atom and bond types is consistent
-    with one of the entries in "typepattern_to_coefftypes", the corresponding
-    list of atoms from G_system is appended to the list of results.
-
-    These results (the list of lists of atoms participating in an interaction)
-    are organized according their corresponding "coefftype", a string
-    which identifies the type of interaction they obey as explained above.
-    results are returned as a dictionary using "coefftype" as the lookup key.
-
-    Arguments:
-
-     -- typepattern_to_coefftypes is a list of 2-tuples --
-    The first element of the 2-tuple is the "typepattern".
-    It contains a string describing a list of atom types and bond types.
-    The typepattern is associated with a "coefftype",
-    which is the second element of the 2-tuple.  This is a string
-    which identifies the type of interaction between the atoms.
-    Later on, this string can be used to lookup the force field
-    parameters for this interaction elsewhere.)
-
-     -- Arguments: G_system, g_bond_pattern, atomtypes_int2str, bondtypes_int2str --
-
-    G_system stores a list of atoms and bonds, and their attributes in
-    "Ugraph" format.  In this format:
-    Atom ID numbers are represented by indices into the G_system.verts[] list.
-    Bond ID numbers are represented by indices into the G_system.edges[] list.
-    Atom types are represented as integers in the G_system.verts[i].attr list.
-    Bond types are represented as integers in the G_system.edges[i].attr list.
-    They are converted into strings using
-    atomtypes_int2str, and bondtypes_int2str.
-
-    g_bond_pattern is a graph which specifies the type of bonding between
-    the atoms required for a match. It is in Ugraph format (however the
-    atom and bond types are left blank.)
-
-    Atom and bond types are supplied by the user in string format. (These
-    strings typically encode integers, but could be any string in principle.)
-    The string-version of the ith atom type is stored in
-       atomtypes_int2str[ G_system.verts[i].attr ]
-    The string-version of the ith bond type is stored in
-       bondtypes_int2str[ G_system.edges[i].attr ]
-
-     -- The "canonical_order" argument: --
-
-    The search for atoms with a given bond pattern often yields
-    redundant matches.  There is no difference for example
-    between the angle formed between three consecutively
-    bonded atoms (named, 1, 2, 3, for example), and the
-    angle between the same atoms in reverse order (3, 2, 1).
-    However both triplets of atoms will be returned by the subgraph-
-    matching algorithm when searching for ALL 3-body interactions.)
-
-    To eliminate this redundancy, the caller must supply a "canonical_order"
-    argument.  This is a function which sorts the atoms and bonds in a way
-    which is consistent with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the
-    canonical_order().  Then the re-ordered list of atom and bond ids is
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added.
-
-    """
-
-    if report_progress:
-        startatomid = 0
-        sys.stderr.write('  searching for matching bond patterns:\n')
-        sys.stderr.write('    0%')
-
-    # Figure out which atoms from "G_system" bond together in a way which
-    # matches the "g_bond_pattern" argument.  Organize these matches by
-    # atom and bond types and store all of the non-redundant ones in
-    # the "interactions_by_type" variable.
-
-    gm = GraphMatcher(G_system, g_bond_pattern)
-
-    interactions_by_type = defaultdict(list)
-
-    for atombondids in gm.Matches():
-        # "atombondids" is a tuple.
-        #  atombondids[0] has atomIDs from G_system corresponding to g_bond_pattern
-        #     (These atomID numbers are indices into the G_system.verts[] list.)
-        #  atombondids[1] has bondIDs from G_system corresponding to g_bond_pattern
-        #     (These bondID numbers are indices into the G_system.edges[] list.)
-
-        # It's convenient to organize the list of interactions-between-
-        # atoms in a dictionary indexed by atomtypes and bondtypes.
-        # (Because many atoms and bonds typically share the same type,
-        #  organizing the results this way makes it faster to check
-        #  whether a given interaction matches a "typepattern" defined
-        #  by the user.  We only have to check once for the whole group.)
-
-        atombondtypes = \
-            (tuple([G_system.GetVert(Iv).attr for Iv in atombondids[0]]),
-             tuple([G_system.GetEdge(Ie).attr for Ie in atombondids[1]]))
-
-        interactions_by_type[atombondtypes].append(atombondids)
-
-        if report_progress:
-            # GraphMatcher.Matches() searches for matches in an order
-            # that selects a different atomid number from G_system,
-            # starting at 0, and continuing up to the number of atoms (-1)
-            # in the system (G_system.nv-1), and using this as the first
-            # atom in the match (ie match[0][0]). This number can be used
-            # to guess much progress has been made so far.
-            oldatomid = startatomid
-            startatomid = atombondids[0][0]
-            percent_complete = (100 * startatomid) // G_system.GetNumVerts()
-            # report less often as more progress made
-            if percent_complete <= 4:
-                old_pc = (100 * oldatomid) // G_system.GetNumVerts()
-                if percent_complete > old_pc:
-                    sys.stderr.write('  ' + str(percent_complete) + '%')
-            elif percent_complete <= 8:
-                pc_d2 = (100 * startatomid) // (2 * G_system.GetNumVerts())
-                oldpc_d2 = (100 * oldatomid) // (2 * G_system.GetNumVerts())
-                if pc_d2 > oldpc_d2:
-                    sys.stderr.write('  ' + str(percent_complete) + '%')
-            elif percent_complete <= 20:
-                pc_d4 = (100 * startatomid) // (4 * G_system.GetNumVerts())
-                oldpc_d4 = (100 * oldatomid) // (4 * G_system.GetNumVerts())
-                if pc_d4 > oldpc_d4:
-                    sys.stderr.write('  ' + str(percent_complete) + '%')
-            else:
-                pc_d10 = (100 * startatomid) // (10 * G_system.GetNumVerts())
-                oldpc_d10 = (100 * oldatomid) // (10 * G_system.GetNumVerts())
-                if pc_d10 > oldpc_d10:
-                    sys.stderr.write('  ' + str(percent_complete) + '%')
-
-    if report_progress:
-        sys.stderr.write('  100%\n')
-        #sys.stderr.write('    ...done\n')
-        #sys.stderr.write('    Looking up available atom and bond types...')
-
-    #coefftype_to_atomids = defaultdict(list)
-    #abids_to_coefftypes = defaultdict(list)
-    coefftype_to_atomids = OrderedDict()
-    abids_to_coefftypes = OrderedDict()
-
-    # -------------------- reporting progress -----------------------
-    if report_progress:
-        # The next interval of code is not technically necessary, but it makes
-        # the printed output easier to read by excluding irrelevant interactions
-        # Now, test each match to see if the atoms and bonds involved match
-        # any of the type-patterns in the "typepattern_to_coefftypes" argument.
-
-        types_atoms_all_str = set([])
-        types_bonds_all_str = set([])
-        for typepattern, coefftype in typepattern_to_coefftypes:
-            for atombondtypes, abidslist in interactions_by_type.items():
-                for Iv in atombondtypes[0]:
-                    types_atoms_all_str.add(atomtypes_int2str[Iv])
-                for Ie in atombondtypes[1]:
-                    types_bonds_all_str.add(bondtypes_int2str[Ie])
-    # ------------------ reporting progress (end) -------------------
-
-
-    # ------------------ check to make sure all interactions are defined ------
-    if check_undefined_atomids_str:
-        # Checking for missing interactions is a headache.
-        # Please excuse the messy code below.
-        atomids_matched = OrderedDict()
-        # Then loop through all the interactions (tuples of atoms) found by
-        # GraphMatcher, sort the atoms and store them in dictionary
-        # (atomids_matched) which keeps track of which interactions have
-        # been defined (ie have force-field parameters assigned to them).
-        # Initialize them to False, and update as interactions are found.
-        for atombondtypes, abidslist in interactions_by_type.items():
-            for abids in abidslist:
-                abids = canonical_order(abids)
-                atomids_int = tuple(abids[0])
-
-                # NOTE TO SELF:
-                # If in the future, different interactions (type_patterns) have
-                # different symmetries, and canonical_order() varies from 
-                # interaction to interaction, then DONT loop over type_pattern:
-                # for type_pattern, coefftype in typepattern_to_coefftypes)
-                #     abids = canonical_order(abids, type_pattern)
-                # Why:  When checking for undefined interactions,
-                # we just want to make sure that SOME kind of interaction
-                # involving these atoms exists.  The gruesome details of 
-                # force-field symmetry should not enter into this.  
-                # (We certainly don't want to require that different 
-                # interactions are simultaneously present for the same set of
-                # atoms for ALL the possible different atom orderings for the
-                # different possible symmetries in the force field you are using
-                # Perhaps, in the future I should just use something like this:
-                # atomids_int = abids[0]
-                # atomids_int.sort()
-                # atomids_int = tuple(atomids_int)
-                # This would work for most molecules.
-                # I suppose that in some some bizarre molecules containing
-                # triangular or square cycles, for example, this would not
-                # distinguish all 3 angles in the triangle, for example.
-                # mistakenly thinking there was only one interaction there.
-                # But these cases are rare.)
-
-                if not atomids_int in atomids_matched:
-                    atomids_matched[atomids_int] = False
-                    # (Later on, we'll set some of these to True)
-
-    # ------------------ check to make sure all interactions are defined (end)
-
-
-    count = 0
-
-    for typepattern, coefftype in typepattern_to_coefftypes:
-
-        # ------------------ reporting progress -----------------------
-        # The next interval of code is not technically necessary, but it makes
-        # the printed output easier to read by excluding irrelevant
-        # interactions
-
-        if report_progress:
-
-            # Check to see if the atoms or bonds referred to in typepattern
-            # are (potentially) satisfied by any of the atoms present in the system.
-            # If any of the required atoms for this typepattern are not present
-            # in this system, then skip to the next typepattern.
-            atoms_available_Iv = [False for Iv in range(
-                0, g_bond_pattern.GetNumVerts())]
-            for Iv in range(0, g_bond_pattern.GetNumVerts()):
-                for type_atom_str in types_atoms_all_str:
-                    if MatchesPattern(type_atom_str, typepattern[Iv]):
-                        atoms_available_Iv[Iv] = True
-            atoms_available = True
-            for Iv in range(0, g_bond_pattern.GetNumVerts()):
-                if not atoms_available_Iv[Iv]:
-                    atoms_available = False
-
-            bonds_available_Ie = [False for Ie in range(
-                0, g_bond_pattern.GetNumEdges())]
-            for Ie in range(0, g_bond_pattern.GetNumEdges()):
-                for type_bond_str in types_bonds_all_str:
-                    if MatchesPattern(type_bond_str,
-                                      typepattern[g_bond_pattern.GetNumVerts() + Ie]):
-                        bonds_available_Ie[Ie] = True
-            bonds_available = True
-            for Ie in range(0, g_bond_pattern.GetNumEdges()):
-                if not bonds_available_Ie[Ie]:
-                    bonds_available = False
-
-            if atoms_available and bonds_available:
-
-                # Explanation:
-                # (Again) only if ALL of the atoms and bond requirements for
-                # this type pattern are satisfied by at least SOME of the atoms
-                # present in the this system, ...THEN print a status message.
-                # (Because for complex all-atom force-fields, the number of
-                # possible atom types, and typepatterns far exceeds the number
-                # of atom types typically present in the system.  Otherwise
-                # hundreds of kB of irrelevant information can be printed.)
-
-                sys.stderr.write('    checking ' + coefftype + ' type requirements:'
-                                 #' (atom-types,bond-types) '
-                                 '\n     ' + str(typepattern) + '\n')
-
-        # ------------------ reporting progress (end) -------------------
-
-        for atombondtypes, abidslist in interactions_by_type.items():
-            # express atom & bond types in a tuple of the original string
-            # format
-            types_atoms = [atomtypes_int2str[Iv] for Iv in atombondtypes[0]]
-            types_bonds = [bondtypes_int2str[Ie] for Ie in atombondtypes[1]]
-            type_strings = types_atoms + types_bonds
-
-            # use string comparisons to check for a match with typepattern
-            if MatchesAll(type_strings, typepattern):  # <-see "ttree_lex.py"
-                for abids in abidslist:
-                    # Re-order the atoms (and bonds) in a "canonical" way.
-                    # Only add new interactions to the list after re-ordering
-                    # them and checking that they have not been added earlier.
-                    # (...well not when using the same coefftype at least.
-                    #  This prevents the same triplet of atoms from
-                    #  being used to calculate the bond-angle twice:
-                    #  once for 1-2-3 and 3-2-1, for example.)
-                    abids = canonical_order(abids)
-                    redundant = False
-                    if abids in abids_to_coefftypes:
-                        coefftypes = abids_to_coefftypes[abids]
-                        if coefftype in coefftypes:
-                            redundant = True
-                   
-                    if check_undefined_atomids_str:
-                        atomids_int = tuple(abids[0])
-                        atomids_matched[atomids_int] = True
-
-                    if not redundant:                       
-                        
-                        # (It's too bad python does not
-                        #  have an Ordered defaultdict)
-                        if coefftype in coefftype_to_atomids:
-                            coefftype_to_atomids[coefftype].append(abids[0])
-                        else:
-                            coefftype_to_atomids[coefftype] = [abids[0]]
-                        if abids in abids_to_coefftypes:
-                            abids_to_coefftypes[abids].append(coefftype)
-                        else:
-                            abids_to_coefftypes[abids] = [coefftype]
-                        count += 1
-
-    if report_progress:
-        sys.stderr.write('  (found ' +
-                         str(count) + ' non-redundant matches)\n')
-
-    if check_undefined_atomids_str:
-        for atomids_int, found_match in atomids_matched.items():
-            if not found_match:
-                atomids_str = [check_undefined_atomids_str[Iv]
-                               for Iv in atomids_int]
-                raise InputError('Error: A bonded interaction should exist between atoms:\n' +
-                                 '       ' +
-                                 (',\n       '.join(atomids_str)) + '\n' +
-                                 '       ...however no interaction between these types of atoms has been defined\n' +
-                                 '       This usually means that at least one of your atom TYPES is incorrect.\n' +
-                                 '       If this is not the case, then you can override this error message by\n' +
-                                 '       invoking moltemplate.sh without the \"-checkff\" argument.\n')
-
-    return coefftype_to_atomids
-
-
-
-
-
-
-
-def GenInteractions_str(bond_pairs,
-                        g_bond_pattern,
-                        typepattern_to_coefftypes,
-                        canonical_order,  # function to sort atoms and bonds
-                        atomids_str,
-                        atomtypes_str,
-                        bondids_str,
-                        bondtypes_str,
-                        report_progress=False,  # print messages to sys.stderr?
-                        check_undefined=False):
-
-    assert(len(atomids_str) == len(atomtypes_str))
-    assert(len(bondids_str) == len(bondtypes_str))
-    # The atomids and atomtypes and bondtypes are strings.
-    # First we assign a unique integer id to each string.
-
-    atomids_str2int = {}
-    atomtypes_str2int = {}
-    atomtypes_int2str = []
-    atomtype_int = 0
-    for i in range(0, len(atomids_str)):
-        if atomids_str[i] in atomids_str2int:
-            raise InputError('Error: multiple atoms have the same id (' +
-                             str(atomids_str[i]) + ')')
-        atomids_str2int[atomids_str[i]] = i
-        #atomtypes_int = len(atomtypes_int)+1
-        if (not (atomtypes_str[i] in atomtypes_str2int)):
-            atomtypes_str2int[atomtypes_str[i]] = atomtype_int
-            atomtypes_int2str.append(atomtypes_str[i])
-            atomtype_int += 1
-        # atomtypes_int.append(atomtype_int)
-
-    bondids_str2int = {}
-    bondtypes_str2int = {}
-    bondtypes_int2str = []
-    bondtype_int = 0
-    for i in range(0, len(bondids_str)):
-        if bondids_str[i] in bondids_str2int:
-            raise InputError('Error: multiple bonds have the same id (' +
-                             str(bondids_str[i]) + ')')
-        bondids_str2int[bondids_str[i]] = i
-        #bondtype_int = len(bondtypes_int)+1
-        if (not (bondtypes_str[i] in bondtypes_str2int)):
-            bondtypes_str2int[bondtypes_str[i]] = bondtype_int
-            bondtypes_int2str.append(bondtypes_str[i])
-            bondtype_int += 1
-
-    # Now convert "bond_pairs" into the UGraph format
-    G_system = Ugraph()
-    for iv in range(0, len(atomtypes_str)):
-        G_system.AddVertex(iv, atomtypes_str2int[atomtypes_str[iv]])
-
-    for ie in range(0, len(bond_pairs)):
-        atomid1_str = bond_pairs[ie][0]
-        atomid2_str = bond_pairs[ie][1]
-        if (atomid1_str not in atomids_str2int):
-            raise InputError('Error in Bonds Section:\n'
-                             '  ' + atomid1_str + ' is not defined in Atoms section\n')
-        if (atomid2_str not in atomids_str2int):
-            raise InputError('Error in Bonds Section:\n'
-                             '  ' + atomid2_str + ' is not defined in Atoms section\n')
-        G_system.AddEdge(atomids_str2int[atomid1_str],
-                         atomids_str2int[atomid2_str],
-                         bondtypes_str2int[bondtypes_str[ie]])
-
-    coefftype_to_atomids_int = GenInteractions_int(G_system,
-                                                   g_bond_pattern,
-                                                   typepattern_to_coefftypes,
-                                                   canonical_order,
-                                                   atomtypes_int2str,
-                                                   bondtypes_int2str,
-                                                   report_progress,
-                                                   (atomids_str if check_undefined else None))
-
-    coefftype_to_atomids_str = OrderedDict()
-    for coefftype, atomidss_int in coefftype_to_atomids_int.items():
-        if report_progress:
-            sys.stderr.write('    processing coefftype: ' +
-                             str(coefftype) + '\n')
-        for atomids_int in atomidss_int:
-            if coefftype in coefftype_to_atomids_str:
-                coefftype_to_atomids_str[coefftype].append(
-                    [atomids_str[iv] for iv in atomids_int])
-            else:
-                coefftype_to_atomids_str[coefftype] = \
-                    [[atomids_str[iv] for iv in atomids_int]]
-        # gc.collect()
-
-    return coefftype_to_atomids_str
diff --git a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py b/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py
deleted file mode 100755
index d92cc87904..0000000000
--- a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py
+++ /dev/null
@@ -1,159 +0,0 @@
-#!/usr/bin/env python
-
-"""
-nbody_fix_ttree_assignments.py
-
-This is an ugly little script which was not intended to be run by end users.
-
-Typical usage:
-
-nbody_fix_ttree_assignments.py "angles" new_Angles.template \
-  < ttree_assignments.txt > ttree_assigmnents_new.txt
-
-What it does:
-
-In this example, this program extracts the first column from
-"new_Angles.template", and appends to it the first column from
-the lines in ttree_assignments.txt containing "@angle:".
-Then it adds a second column which is just a sequence of integers
-counting upwards.
-Finally it inserts this 2-column text into the appropriate place in a
-ttree_assignments.txt file, replacing the original @angle variables
-with the new ones (followed by the renumbered original).
-
-
-   AWK/GREP equivalent
-This program is roughly equivalent to the following lines of awk/grep:
-
-awk 'BEGIN{i=-1} {if(substr($0,0,8)=="$/angle") i=NR; if (i==-1){print $0}}'\
-    < ttree_assignments.txt > ttree_assignments_new.txt
-
-awk '{print $1}' < new_Angles.template > Angles_column1.txt
-grep '$/angle:' ttree_assignments.txt | awk '{print $1}' >> Angles_column1.txt
-awk '{print $1 "  " NR}' <  Angles_column1.txt >> ttree_assignments_new.txt
-
-awk 'BEGIN{found=0;passed=0} {if(substr($0,0,8)=="$/angle") found=1;
-                              else {if (found) {passed=1}}
-                              if (passed) print $0}' \
-          < ttree_assignments.txt >> ttree_assignments_new.txt
-
-I wrote this python script (instead of using awk) just to handle quoted stings
-(and strings with other fancy characters and escape sequences).
-
-"""
-
-import sys
-
-try:
-    from .ttree_lex import SplitQuotedString, InputError
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import *
-
-g_program_name = __file__.split('/')[-1]
-
-
-def main():
-    try:
-        if (len(sys.argv) != 3):
-            raise InputError('Error running  \"' + g_program_name + '\"\n'
-                             '   Wrong number of arguments.\n'
-                             '   (This is likely a programmer error.\n'
-                             '    This script was not intended to be run by end users.)\n')
-
-        cat_name = sys.argv[1]
-        f = open(sys.argv[2])
-        lines_generated = f.readlines()
-        f.close()
-
-        # Selections are simply lists of 2-tuples (pairs)
-        #f = open('ttree_assignments.txt','r')
-        #lines_bindings = f.readlines()
-        # f.close()
-        lines_bindings = sys.stdin.readlines()
-
-        # Figure out which lines in the 'ttree_assignments.txt' file
-        # contain the variables of the type you are looking for.
-        # Make note of the relevant line numbers
-        i_preexisting_begin = -1
-        i_preexisting_end = -1
-        in_section = False
-        possible_cat_names = set(
-            ['$' + cat_name, '$/' + cat_name, '${' + cat_name, '${/' + cat_name])
-
-        preexisting_interaction_list = []
-        for i in range(0, len(lines_bindings)):
-            line = lines_bindings[i].strip()
-            tokens = SplitQuotedString(line)  # strip comments, handle quotes
-            if len(tokens) == 2:
-                before_colon = tokens[0].split(':')[0]
-                if before_colon in possible_cat_names:
-                    if i_preexisting_begin == -1:
-                        i_preexisting_begin = i
-                        in_section = True
-                else:
-                    if in_section:
-                        i_preexisting_end = i
-                    in_section = False
-
-        if i_preexisting_end == -1:
-            i_preexisting_end = len(lines_bindings)
-
-        if i_preexisting_begin == -1:
-            for line in lines_bindings:
-                sys.stdout.write(line)
-        else:
-            # write out all the lines in the original file up until the point where
-            # the variables in the category we are looking for were encountered
-            for i in range(0, i_preexisting_begin):
-                sys.stdout.write(lines_bindings[i])
-
-        sys.stderr.write('  (adding new lines)\n')
-
-        # Now add some new lines (2-column format).
-        # As with any ttree_assignment.txt file:
-        #   The first column has our generated variable names
-        #   The second column has the counter assigned to that variable
-        new_counter = 1
-        for line_orig in lines_generated:
-            line = line_orig.strip()
-            if len(line) > 0:
-                tokens = SplitQuotedString(line)  # strip comments, handle quotes
-                sys.stdout.write(tokens[0] + '  ' + str(new_counter) + '\n')
-                new_counter += 1
-
-        sys.stderr.write('  (adding pre-exisiting lines)\n')
-        if i_preexisting_begin != -1:
-            # Append the original pre-existing interactions of that type, but assign
-            # them to higher numbers.  (Hopefully this helps to make sure that these
-            # assignments will override any of the automatic/generated assignments.)
-            # As with any ttree_assignment.txt file:
-            #   The first column has our generated variable names
-            #   The second column has the counter assigned to that variable
-
-            # sys.stderr.write('  i_preexisting_begin='+
-            #                 str(i_preexisting_begin)+
-            #                 ' i_preexisting_end='+str(i_preexisting_end)+'\n')
-
-            for i in range(i_preexisting_begin, i_preexisting_end):
-                line = lines_bindings[i].strip()
-                tokens = SplitQuotedString(line)  # strip comments, handle quotes
-                if len(tokens) == 2:
-                    sys.stdout.write(tokens[0] + '  ' + str(new_counter) + '\n')
-                    new_counter += 1
-
-            #sys.stderr.write('  (writing pre-exisiting lines)\n')
-
-            # write out all the lines in the original file after this point.
-            for i in range(i_preexisting_end, len(lines_bindings)):
-                sys.stdout.write(lines_bindings[i])
-
-        sys.exit(0)
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/nbody_graph_search.py b/tools/moltemplate/moltemplate/nbody_graph_search.py
deleted file mode 100644
index 945158cbac..0000000000
--- a/tools/moltemplate/moltemplate/nbody_graph_search.py
+++ /dev/null
@@ -1,971 +0,0 @@
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-
-#__all__ = ['Ugraph', 'GraphMatcher', 'DFS', 'GenError', 'GraphError', 'Disconnected', 'NotUndirected']
-
-
-import sys
-import copy
-from operator import itemgetter
-
-
-class GenError(Exception):
-    """
-    An exception class containing string for error reporting.
-
-    """
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-
-    def __str__(self):
-        return self.err_msg
-
-    def __repr__(self):
-        return str(self)
-
-
-class GraphError(GenError):
-    """
-    An exception class containing a graph and a string for error reporting.
-
-    """
-
-    def __init__(self, g, err_msg):
-        GenError.__init__(self, err_msg)
-        self.g = g
-
-    def __str__(self):
-        g_str = str(g)
-        # If the string representation of the graph is too
-        # large to fit in one screen, truncate it
-        g_str_lines = g_str.split('\n')
-        if (len(g_str_lines) > 12):
-            g_str_lines = g_str_lines[0:12] + \
-                [' ...(additional lines not shown)]']
-            g_str = '\n'.join(g_str_lines)
-        return 'Problem with graph:\n' + g_str + '\n' + self.err_msg
-
-    def __repr__(self):
-        return str(self)
-
-
-class Disconnected(GraphError):
-
-    def __init__(self, g, err_msg):
-        GraphError.__init__(self, g, err_msg)
-
-
-class NotUndirected(GraphError):
-
-    def __init__(self, g, err_msg):
-        GraphError.__init__(self, g, err_msg)
-
-
-class Edge(object):
-    __slots__ = ["start", "stop", "attr"]
-
-    def __init__(self,
-                 iv_start,  # edge starts here (index into vertex list)
-                 iv_stop,   # edge ends here (index into vertex list)
-                 attr=None):  # edges have an optional type attribute
-        self.start = iv_start
-        self.stop = iv_stop
-        self.attr = attr
-
-    def __str__(self):
-        return '(' + str(self.start) + ',' + str(self.stop) + ')'
-
-    def __repr__(self):
-        return str(self)
-
-
-class Vertex(object):
-    __slots__ = ["attr"]
-
-    def __init__(self, attr=None):
-        self.attr = attr
-
-
-class Dgraph(object):
-    """
-    This class is a minimal implementation of a directed graph.
-    Vertices and edges are accessed by integer index only (beginning at 0).
-    Multiple edges connecting the same pair of vertices are allowed.
-    (One would use the AddEdge() member function to accomplish this.)
-    Both vertices and edges have an optional "attr" attribute.
-
-    """
-
-    NULL = -1  # forbidden vertex id number (used several places)
-
-    def __init__(self, edgelist=None):
-        """
-        The constructor accepts an optional neighborlist argument.
-        This is a simple list of neighbors for every vertex in the graph
-        and it completely defines the topology of the graph.
-        (Vertex and edge attributes can be specified later.)
-
-        Alternatley, you can leave the neighborlist argument blank,
-        and build the graph one vertex at a time later
-        using the "AddVertex()" and "AddEdge()" commands.
-        (AddEdge() commands must be issued strictly after
-         all vertices have been defined.)
-
-        """
-
-        if edgelist == None:
-            self.verts = []
-            self.edges = []
-            # integer keeps track of # of vertices = len(self.verts)
-            self.nv = 0
-            # integer keeps track of # of edges    = len(self.edges)
-            self.ne = 0
-            self.neighbors = []  # The adjacency list.
-
-        else:
-            # Parse the edge-list format:
-            iv_max = 0  # <-- what's the vertex with the maximum id number?
-            for i in range(0, len(edgelist)):
-                iv = edgelist[i][0]
-                jv = edgelist[i][1]
-                if ((iv < 0) or (jv < 0)):
-                    raise(GenError(
-                        'Error in Dgraph.__init__: Negative vertex number pair encountered: (' + str(iv) + ',' + str(jv) + ')'))
-                if iv > iv_max:
-                    iv_max = iv
-                if jv > iv_max:
-                    iv_max = jv
-
-            self.nv = iv_max + 1
-            self.verts = [Vertex() for iv in range(0, self.nv)]
-            self.edges = []
-            self.ne = 0
-            self.neighbors = [[] for iv in range(0, self.nv)]
-
-            for i in range(0, len(edgelist)):
-                iv = edgelist[i][0]
-                jv = edgelist[i][1]
-                self.neighbors[iv].append(self.ne)
-                self.edges.append(Edge(iv, jv))
-                self.ne += 1
-            assert(self.ne == len(self.edges))
-
-            self.SortNeighborLists()
-
-    def AddVertex(self, iv=-1, attr=None):
-        """
-        Add a vertex to the graph.
-        (Edges connected to this vertex must be added later using "AddEdge()"
-         All vertices should be added before "AddEdge()" is ever invoked.)
-
-        Optional "attr" argument allows you to set the attribute of this vertex.
-        (for example, in a molecule this might correspond to the type of atom
-         in the molecule).
-
-        Optional "iv" argument allows you to specify the index of that vertex.
-        Vertices can be added in any order, but thei vertex id numbers
-        should eventually fill the range from 0 to self.nv-1.
-
-        """
-        if iv == -1:  # if iv unspecified, put the vertex at the end of the list
-            iv = self.nv
-
-        if iv < self.nv:
-            self.verts[iv].attr = attr
-        else:
-            # In case there is a gap between iv and nv, fill it with blanks
-            self.verts += ([Vertex()] * ((1 + iv) - self.nv))
-            self.neighbors += ([[]] * ((1 + iv) - self.nv))
-            self.verts[iv].attr = attr
-            self.nv = iv + 1
-            assert(self.nv == len(self.verts))
-            assert(self.nv == len(self.neighbors))
-
-    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
-        """
-        Add an edge to graph connecting vertex iv to jv.
-        (both are integers from 0 to self.nv-1)
-        This function must not be called until all vertices have been added.
-        If the edge is already present (and remove_duplicates==True),
-        no new edge will be added.
-
-        """
-        if remove_duplicates:
-            for je in self.neighbors[iv]:
-                if jv == self.edges[je].stop:
-                    return  # In that case, do nothing, the edge is already present
-        self.edges.append(Edge(iv, jv, attr))
-        self.neighbors[iv].append(self.ne)
-        self.ne += 1
-        assert(self.ne == len(self.edges))
-
-    def ReorderVerts(self, vpermutation, invert=False):
-        """
-        This function allows the user to re-order (relabel) the vertices
-        in a graph, making the necessary changes to the
-        self.verts, self.edges, and self.neighbors lists.
-        By default (invert=False).  The vpermutation is a list
-        from 1 to self.nv which is interpreted this way:
-            iv = vpermutation[iv_orig]
-        where "iv" and "iv_orig" are the vertex id numbers before
-        and after the mapping (which also corresponds to its
-        position in the self.verts and self.neighbors arrays).
-
-        """
-        assert(len(self.verts) == self.nv)
-        assert(len(self.edges) == self.ne)
-        assert(len(vpermutation) == self.nv)
-
-        if (invert):
-            vperm = [-1 for iv in vpermutation]
-            for iv in range(0, self.nv):
-                vperm[vpermutation[iv]] = iv
-        else:
-            vperm = vpermutation
-
-        orig_verts = [vert for vert in self.verts]
-        for iv_old in range(0, self.nv):
-            iv = vperm[iv_old]
-            self.verts[iv] = orig_verts[iv_old]
-
-        for ie in range(0, self.ne):
-            self.edges[ie].start = vperm[self.edges[ie].start]
-            self.edges[ie].stop = vperm[self.edges[ie].stop]
-
-        orig_neighbors = [nlist for nlist in self.neighbors]
-        # self.neighbors is a 2-d array.
-        # We need to re-sort "self.neighbors" because the first index is
-        # a vertex id number, and these id numbers have been permuted.
-        # However, there's no need to sort the contents of each sub-array
-        # (self.neighbors[iv]), because these are edge id numbers (indices into
-        # the self.edges[] array). These edge index numbers are never altered.
-        # (However the entries stored in self.edges were modified earlier.)
-        for iv_old in range(0, self.nv):
-            iv = vperm[iv_old]
-            self.neighbors[iv] = orig_neighbors[iv_old]
-
-        # Optional:
-        self.SortNeighborLists()
-
-    def ReorderEdges(self, epermutation, invert=False):
-        """
-        This function allows the user to re-order (relabel) the
-        edges in a graph, making the necessary changes to the
-        self.edges and self.neighbors lists.
-        By default (invert=False).  The epermutation is a list
-        from 1 to self.ne which is interpreted this way:
-            ie = epermutation[ie_orig]
-        where "ie" and "ie_orig" are the edge id numbers before
-        and after the mapping (which also corresponds to that edge's
-        position in the self.edges array).
-            (Minor detail: Recall that in this code, Ugraphs
-        are implemented by placing two (directed) edges between each pair of
-        connected, adjacent vertices, which point back-and-forth between them.
-        Consequently the list of edges in self.edges is often typically
-        twice as large you might expect.)
-
-        """
-        assert(len(self.verts) == self.nv)
-        assert(len(self.edges) == self.ne)
-        assert(len(epermutation) == self.ne)
-
-        if (invert):
-            eperm = [-1 for ie in epermutation]
-            for ie in range(0, self.ne):
-                eperm[epermutation[ie]] = ie
-        else:
-            eperm = epermutation
-
-        orig_edges = [edge for edge in self.edges]
-        for ie_old in range(0, self.ne):
-            ie = eperm[ie_old]
-            self.edges[ie] = orig_edges[ie_old]
-
-        for iv in range(0, self.nv):
-            for j in range(0, len(self.neighbors[iv])):
-                je_old = self.neighbors[iv][j]
-                self.neighbors[iv][j] = eperm[je_old]
-
-    def SortNeighborLists(self):
-        assert(self.nv == len(self.neighbors))
-        for iv in range(0, self.nv):
-            # Back when self.neighbors was just a 2-dimensional list of
-            # vertex id numbers, then the following line would have worked:
-            #  self.neighbors[iv].sort()
-
-            # ugly python code alert:
-            # Unfortunately, we had to change the format of self.neighbors. Now
-            # it is a list of indices into the self.edges array ("ie" numbers).
-            # We want to sort the "ie" numbers by the vertices they point to.
-            # self.edge[ie].start should point to the current vertex (hopefully).
-            # self.edge[ie].stop should point to the vertex it's attached to.
-            # So we want to sort the ie's in self.neighbors by self.edge[ie].stop
-            # Create a temporary array of 2-tuples (ie, jv)
-            nlist = [(ie, self.edges[ie].stop)
-                     for ie in self.neighbors[iv]]
-            self.neighbors[iv] = [ie for ie, jv in sorted(nlist,
-                                                          key=itemgetter(1))]
-
-    def FindEdge(self, istart, istop):
-        """
-        A simple function looks up the edge id number
-        corresponding to an edge connecting vertex istart to istop.
-        If not present returns Dgraph.NULL.
-
-        """
-        iv = istart
-        for je in self.neighbors[iv]:
-            jv = self.edges[je].stop
-            if jv == istop:
-                return je
-        return Dgraph.NULL
-
-    def GetVert(self, iv):
-        return self.verts[iv]
-
-    def GetEdge(self, ie):
-        return self.edges[ie]
-
-    def GetNumVerts(self):
-        return self.nv
-
-    def GetNumEdges(self):
-        return self.ne
-
-    # Commenting out.  I think it's clearer to use python's deepcopy instead
-    # def makecopy(self):
-    #    new_copy = Ugraph()
-    #    new_copy.verts = [vertex for vertex in self.verts]
-    #    new_copy.edges = [  edge for edge   in self.edges]
-    #    new_copy.neighbors = [nlist for nlist in self.neighbors]
-    #    new_copy.nv = self.nv
-    #    new_copy.ne = self.ne
-    #    return new_copy
-
-    def __str__(self):
-        # Print the graph as a list of neighbor-lists.
-        # (Note: This is the same format as the first argument to __init__().
-        #        The Vertex.attr and Edge.attr attributes are not printed.)
-        l = ['([']
-        for iv in range(0, self.nv):
-            l.append('[')
-            for j in range(0, len(self.neighbors[iv])):
-                je = self.neighbors[iv][j]
-                jv = self.edges[je].stop
-                l.append(str(jv))
-                if j < len(self.neighbors[iv]) - 1:
-                    l.append(', ')
-                else:
-                    l.append(']')
-            if iv < self.nv - 1:
-                l.append(',\n  ')
-            else:
-                l.append(']')
-        l.append(',\n [')
-        for ie in range(0, self.ne):
-            l.append(str(self.edges[ie]))
-            if ie < self.ne - 1:
-                l.append(', ')
-            else:
-                l.append('])\n')
-        return ''.join(l)
-
-    def __repr__(self):
-        return str(self)
-
-
-class Ugraph(Dgraph):
-    """
-    This class is a minimal implementation of an undirected graph.
-    Vertices and edges are accessed by integer index only (beginning at 0).
-    Multiple edges connecting the same pair of vertices are allowed.
-    (One would use the AddEdge() member function to accomplish this.)
-    Both vertices and edges have an optional "attr" attribute.
-
-        Undirected graphs (Ugraphs) are represented internally as
-        directed graphs.  This means that for every edge in the Ugraph,
-        connecting vertex 2 to 3, for example, two edges are stored
-        internally, (2 -> 3,   and   3 -> 2),
-        Edges which begin and end at the same vertex are stored only once.)
-
-    """
-
-    def __init__(self, edgelist=None):
-        Dgraph.__init__(self, edgelist)
-
-        # Now add the extra edges which point in the reverse direction.
-        neu = self.ne
-        ned = self.ne
-        for ieu in range(0, self.ne):
-            iv = self.edges[ieu].start
-            jv = self.edges[ieu].stop
-            if iv != jv:
-                ned += 1
-
-        self.ieu_to_ied = [Dgraph.NULL for ieu in range(0, neu)]
-        self.ied_to_ieu = [Dgraph.NULL for ied in range(0, ned)]
-
-        ied_redundant = neu
-        for ie in range(0, neu):
-            iv = self.edges[ie].start
-            jv = self.edges[ie].stop
-            attr = self.edges[ie].attr
-            self.ieu_to_ied[ie] = ie
-            self.ied_to_ieu[ie] = ie
-
-            if iv != jv:
-               # Then create another edge which points in the reverse direction
-                # <--this increments self.ne
-                Dgraph.AddEdge(self, jv, iv, attr)
-                self.ied_to_ieu[ied_redundant] = ie
-                ied_redundant += 1
-
-        self.neu = neu
-        assert(self.ne == ned)
-
-    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
-        """
-        Add an edge to an undirected graph connecting vertices iv and jv.
-        If the edge is already present (and remove_duplicates==True),
-        no new edge will be added.
-
-        Note: Undirected Ugraphs are implemented by creating two separate
-              digraph edges that conect iv->jv  and jv->iv.
-
-        """
-
-        self.ieu_to_ied.append(len(self.edges))
-        Dgraph.AddEdge(self, iv, jv, attr, remove_duplicates)
-        self.ied_to_ieu.append(self.neu)
-        if jv != iv:
-            Dgraph.AddEdge(self, jv, iv, attr, remove_duplicates)
-            self.ied_to_ieu.append(self.neu)
-        self.neu += 1
-
-        assert(len(self.ieu_to_ied) == self.neu)
-        assert(len(self.ied_to_ieu) == len(self.edges))
-
-    def ReorderEdges(self, epermutation, invert=False):
-        Dgraph.ReorderEdges(self, epermutation, invert)
-
-        # Now update the
-        # self.ieu_to_ied and
-        # self.ied_to_ieu lookup tables:
-
-        if (invert):  # (first invert the permutation if necessary)
-            eperm = [-1 for ie in epermutation]
-            for ie in range(0, self.ne):
-                eperm[epermutation[ie]] = ie
-        else:
-            eperm = epermutation
-        # epermutation.reverse()
-
-        ieu_to_ied_orig = [ied for ied in self.ieu_to_ied]
-        ied_to_ieu_orig = [ieu for ieu in self.ied_to_ieu]
-
-        for ieu in range(0, self.neu):
-            ied_old = ieu_to_ied_orig[ieu]
-            ied = eperm[ied_old]
-            self.ieu_to_ied[ieu] = ied
-        for ied_old in range(0, self.ne):
-            ieu = ied_to_ieu_orig[ied_old]
-            ied = eperm[ied_old]
-            self.ied_to_ieu[ied] = ieu
-
-        eperm = epermutation
-
-    def LookupDirectedEdgeIdx(self, ieu):
-        return self.ieu_to_ied[ieu]
-
-    def LookupUndirectedEdgeIdx(self, ied):
-        return self.ied_to_ieu[ied]
-
-    # def GetVert(self, iv):    <-- (inherited from parent)
-    #    return self.verts[iv]
-
-    def GetEdge(self, ieu):
-        ied = self.ieu_to_ied[ieu]
-        return self.edges[ied]
-
-    # def GetNumVerts(self):    <-- (inherited from parent)
-    #    return self.nv
-
-    def GetNumEdges(self):
-        return self.neu
-
-    def FindEdge(self, istart, istop):
-        """
-        A simple function looks up the (undirected) edge id number
-        corresponding to an edge connecting vertices istart and istop.
-        If not present returns Dgraph.NULL.
-
-        To find the corresponding entry in the self.edges[] list,
-        you can either:
-            use the LookupDirectedEdge() lookup function
-             or
-            you can use the parent-class' version of this function
-            Dgraph.FindEdge(self, istart, istop) which returns
-            this number by default.
-
-        """
-        ied = Dgraph.FindEdge(self, istart, istop)
-        ieu = self.LookupUndirectedEdgeIdx(ied)
-        return ieu
-
-    def CalcEdgeLookupTable(self):
-        """
-        COMMENT: THIS NEXT FUNCTION IS PROBABLY NOT NECESSARY AND MIGHT BE
-                 REMOVED AT A LATER TIME WHEN I FIGURE OUT A BETTER WAY.
-
-        Because undirected graphs (Ugraphs) are implemented as directed graphs
-        (Dgraphs) with redundant edges, they may have some extra edges which
-        the user never explicitly asked for.
-        There is some confusion about whether the i'th edge refers to
-        the i'th undirected edge that the user explicitly added, or
-        the i'th directed edge which is stored internally.
-
-           (The number of directed edges is usually twice the number of
-           edges that the user asked for.  But not always, because edges
-           wich start and end at the same vertex are only represented once.)
-
-        This function calculates lookup tables to translate between
-        the two edge numbering systems:
-
-        self.ieu_to_ied[ieu] returns a directed edge id number,
-                             (which is an index into the self.edges list)
-                             corresponding to the ieu'th undirected edge
-                             which was explicitly added by the caller.
-
-        self.ied_to_ieu[ied] takes a directed edge id number (ied,
-                             an index into the self.edges list)
-                             and returns the undirected edge number,
-                             which is allways <= ied
-
-        """
-
-        self.ieu_to_ied = []
-        self.ied_to_ieu = [Ugraph.NULL for ied in range(0, self.ne)]
-        for ied in range(0, self.ne):
-            iv = self.edges[ied].start
-            jv = self.edges[ied].stop
-            ieu = len(self.ieu_to_ied)
-            self.ied_to_ieu[ied] = ieu
-            if iv <= jv:
-                self.ieu_to_ied.append(ied)
-
-
-def SortVertsByDegree(g):
-    vert_numneighbors = [(iv, len(g.neighbors[iv])) for iv in range(0, g.nv)]
-    vert_numneighbors.sort(key=itemgetter(1))
-    order = [vert_numneighbors[iv][0] for iv in range(0, g.nv)]
-    g.ReorderVerts(order, invert=True)
-
-
-class DFS(object):
-    """
-    This class contains a member function (Order()) calculates the order
-    of vertices visited in a depth-first-search over a connected graph.
-
-    """
-
-    def __init__(self, g):
-        self.g = g
-        self.sv = 0  # integer sv keeps track of how many vertices visited so far
-        self.se = 0  # integer se keeps track of how many edges visited so far
-        self.vvisited = [False for iv in range(0, self.g.nv)]  # verts visited
-        self.vorder = [Dgraph.NULL for iv in range(
-            0, self.g.nv)]  # search order
-        self.evisited = [False for ie in range(0, self.g.ne)]  # edges visited
-        self.eorder = [Dgraph.NULL for ie in range(
-            0, self.g.ne)]  # search order
-
-    def Reset(self):
-        self.sv = 0
-        self.se = 0
-        for iv in range(0, self.g.nv):
-            self.vvisited[iv] = False
-            self.vorder[iv] = Dgraph.NULL
-        for ie in range(0, self.g.ne):
-            self.evisited[ie] = False
-            self.eorder[ie] = Dgraph.NULL
-
-    def Order(self, starting_node=0):
-        """
-        VisitOrder(starting_node)
-        generates a list of integers from 0 to self.g.nv-1 (=#vertices minus 1)
-        which represents the order in which the vertices would be visited
-        during a Depth-First-Search.
-
-        The first vertex visited is specified by the "starting_node" argument
-        (an integer (from 0 to g.nv-1)).
-
-        """
-        self.Reset()
-        # The first vertex to be visited should be the starting_node
-        self.vorder[0] = starting_node
-        self.vvisited[starting_node] = True
-        self.sv = 1
-        self._Order(starting_node)
-        if self.sv != self.g.nv:
-            raise(Disconnected(self.g, "Error(Order): " +
-                               "The input graph is not connected."))
-        assert(self.se == self.g.ne)
-        return ([iv for iv in self.vorder], [ie for ie in self.eorder])
-        # return self.order
-
-    def _Order(self, iv):
-        """
-        _Order() is a recursive function which carries out a
-        Depth-First-Search over the graph "self.g", starting with vertex iv.
-
-        """
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if not self.evisited[je]:
-                self.eorder[self.se] = je
-                self.se += 1
-                self.evisited[je] = True
-                if not self.vvisited[jv]:
-                    self.vorder[self.sv] = jv
-                    self.sv += 1
-                    self.vvisited[jv] = True
-                    self._Order(jv)
-
-    def IsConnected(self):
-        self.Reset()
-        self._Order(0)
-        return (self.sv == self.g.nv)
-
-    def IsCyclic(self):
-        """
-        IsCyclic() returns True if the graph is cyclic (and connected).
-        (An exception is raised on disconnected graphs.)
-        This function quits early as soon as a cycle is found.
-
-        """
-        self.Reset()
-        if (type(self.g) is Ugraph):
-            is_cyclic = self._IsCyclicUgraph(0, Dgraph.NULL)
-        else:
-            is_cyclic = self._IsCyclic(0)
-        if ((self.sv != self.g.nv) and (not is_cyclic)):
-            raise(Disconnected(self.g, "Error(IsCyclic): " +
-                               "The input graph is not connected."))
-        return is_cyclic
-
-    def _IsCyclicUgraph(self, iv, ivprev):
-        """
-        _IsCyclicUgraph() is a recursive function which carries out a
-        Depth-First-Search over the graph "self.g" to determine whether the
-        graph is cyclic.  This function works on undirected graphs (Ugraphs).
-
-        Indirected graphs (Ugraphs) are a special case.
-        Ugraphs are implemented by using two (redundant) forward/backward edges
-        connecting each pair of adjacent vertices.  This creates trivial loops.
-        This version of _IsCyclicUgraph() only counts loops between more
-        distantly connected vertices.
-
-        """
-        self.sv += 1
-        self.vvisited[iv] = True
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if self.vvisited[jv]:
-                if jv != ivprev:
-                    return True
-            elif self._IsCyclicUgraph(jv, iv):
-                return True
-
-        return False
-
-    def _IsCyclic(self, iv):
-        """
-        _IsCyclic() is a recursive function which carries out a
-        Depth-First-Search over the graph "self.g" to determine whether
-        the graph is cyclic.
-        This function works on directed graphs.
-
-        """
-        self.sv += 1
-        self.vvisited[iv] = True
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if self.vvisited[jv]:
-                return True
-            elif self._IsCyclic(jv):
-                return True
-
-        return False
-
-
-class GraphMatcher(object):
-    """
-    This class is a variant of the VF2 algorithm for searching
-    for small connected subgraphs (g) within a larger graph (G).
-    GraphMatcher works on directed or underected graphs (Dgraph or Ugraph).
-    This particular version is better optimized for detecting subgraph
-    isomorphisms between two graphs of highly unequal size.  It should be
-    faster in these situations because, the computation required for
-    each step is independent of the number of vertices in the larger graph
-    In the original VF2 algorithm, the computation time for each step
-    is proportional to the number of vertices in the larger graph.
-    (The distinction matters when one graph is much smaller than the other.)
-
-    Limitations: At the moment, the matching process uses a simple
-    depth-first-search to search the vertices of the small graph "g".
-    Hence this approach fails when the smaller graph g is disconnected.
-    (but it can probably be fixed by picking a different algorithm to search
-     the small graph).
-
-    """
-
-    def __init__(self,
-                 G,  # The "big" graph
-                 g):  # The little graph (number of vertices in g must be <= G)
-
-        self.G = G
-        self.g = copy.deepcopy(g)
-
-        if (type(self.G) is Ugraph):
-            assert(type(self.g) is Ugraph)
-        #    self.G.CalcEdgeLookupTable() <-- not needed anymore
-
-        self.sv = 0
-        self.se = 0
-        self.voccupiedG = [False for iv in range(0, G.nv)]
-        self.eoccupiedG = [False for ie in range(0, G.ne)]
-        self.G_is_too_small = False
-        if ((g.nv > G.nv) or
-                (g.ne > G.ne)):
-            self.G_is_too_small = True
-            # raise GenErr('Error: The first argument of GraphMatcher(G,g),\n'+
-            #             '       must be at least as large as the second.')
-
-        # The list self.iv_to_Iv is the mapping between the graph vertices.
-        # Iv is an index into the large graph's list of vertices.
-        # iv is an index into the small graph's list of vertices.
-        # The mapping is stored in the iv_to_Iv list.
-        self.iv_to_Iv = [Dgraph.NULL for Iv in range(0, self.g.nv)]
-        self.ie_to_Ie = [Dgraph.NULL for Ie in range(0, self.g.ne)]
-        #  (This used to be called "core_2" in the VF2 algorithm)
-
-        # Due to the large number of recursion limit
-        self.old_recursion_limit = sys.getrecursionlimit()
-        expected_max_recursion = self.g.nv
-
-        if self.old_recursion_limit < 1.5 * expected_max_recursion:
-            # Give some breathing room.
-            sys.setrecursionlimit(int(1.5 * expected_max_recursion))
-
-        subgraph_searcher = DFS(self.g)
-        # Perform a Depth-First-Search on the small graph.
-        self.vorder_g, self.eorder_g = subgraph_searcher.Order()
-        # Then re-order the vertices and edgers to
-        # match the order they were visited.
-
-        # Note on permutation order:
-        # (The DFS.Order() function returns the permutation in this format
-        #       old_index[ new_index ]
-        #  where new_index is the DFS iteration when the vertex/edge was visited
-        #    and old_index is the original vertex/edge order.
-        #  However the ReorderVerts() and ReorderEdges() functions expect
-        #  the permutation to have the opposite order: new_index[ old_index ]
-        #  Hence we set "invert=True", when we invoke these functions.)
-        self.g.ReorderVerts(self.vorder_g, invert=True)
-        self.g.ReorderEdges(self.eorder_g, invert=True)
-
-        # Initialize state
-        self.Reset()
-
-    def Reset(self):
-        """Reinitializes the state of the match-search algorithm.
-
-        """
-        for iv in range(0, self.g.nv):
-            self.iv_to_Iv[iv] = Dgraph.NULL
-        for ie in range(0, self.g.ne):
-            self.ie_to_Ie[ie] = Dgraph.NULL
-        for Iv in range(0, self.G.nv):
-            self.voccupiedG[Iv] = False
-        for Ie in range(0, self.G.ne):
-            self.eoccupiedG[Ie] = False
-
-        self.se = 0
-        self.sv = 0
-
-        # OPTIONAL: First, do a partial sort for the vertices in the graphs
-        # based on number of edges emanating from each vertex.
-        # (This is probably unnecessary for small subgraphs.)
-        # SortVertsByDegree(self.g)
-
-    def Matches(self):
-        """
-        Iterator over all matches between G and g.
-        Each "match" corresponds to a subgraph of G which is isomorphic to g.
-        Matches is formatted as a 2-tuple of lists:
-           (list of vertex ids from G, list of edge ids from G)
-        The vertex ids in the list are a subset of the integers from 0 to G.nv.
-        The edge   ids in the list are a subset of the integers from 0 to G.ne.
-
-        (The corresponding vertices and edges from g are indicated by the order)
-
-        """
-
-        self.Reset()
-        if self.G_is_too_small:
-            # Then there are fewer verts and edges in G than in g.
-            # Thus it is impossible for a subgraph of G to be isomorphic to g.
-            return  # return no matches
-
-        for Iv in range(0, self.G.nv):
-
-            # match vertex Iv from G with vertex 0 from graph g
-            self.iv_to_Iv[0] = Iv
-            self.voccupiedG[Iv] = True
-
-            # Implementation:
-            # In this loop we begin the search process
-            # starting with a different vertex (Iv) from big graph G,
-            # and matching it with the first vertex (iv=0) from small graph g.
-            # In this way the match "begins" from vertex Iv in G.
-            #
-            # Any matches found which begin from vertex Iv are distinct
-            # from matches beginning from any other vertex in G.
-            # Looping over all Iv in G is necessary and sufficient
-            # to insure that all possible subgraphs of G
-            # (which are isomorphic to g) are considered.
-
-            self.sv = 1  # we have matched one vertex already
-            self.se = 0  # we haven't matched any edges yet
-            for match in self.Match():
-                yield match
-            self.voccupiedG[Iv] = False
-
-    def Match(self):
-
-        # self.se represents how many vertices have been matched so far.
-        # We are done searching if all of the edges from 0 to self.se-1
-        # from graph g have been selected (matched with edges from graph G).
-        if self.se == self.g.ne:
-            # Note: This also gaurantees that all vertices have been visited.
-            assert(self.sv == self.g.nv)
-            yield self.ReformatMatch()
-
-        else:
-            # VF2-style recursive loop:
-
-            # We know the next edge to be matched is connected to at least
-            # one previously visited vertex from g which has already been
-            # been added to the the current match-in-progress.
-            iv = self.g.edges[self.se].start
-            Iv = self.iv_to_Iv[iv]
-            assert(iv < self.sv)  # <-- check to verify this is so
-
-            # The other vertex may or may not have been visited (matched) yet.
-            iv_neighbor = self.g.edges[self.se].stop
-
-            # Two cases:
-            # Case 1: edge self.se points to a previously visited vertex from g
-            #         This means we have a loop.
-            if iv_neighbor < self.sv:
-                # In that case, then the corresponding edge in G must
-                # connect the corresponding pair of vertices from G.
-                # (Which we know have already been assigned to vertices in g
-                #  because both iv and iv_neighbor are < self.sv)
-                Iv_neighbor = self.iv_to_Iv[iv_neighbor]
-                # Loop over all of the edges in G which connect this pair
-                # of vertices (Iv --> Iv_neighbor)
-                for Je in self.G.neighbors[Iv]:
-                    Jv = self.G.edges[Je].stop
-                    if ((Jv == Iv_neighbor) and
-                            (not self.eoccupiedG[Je])):
-
-                        # Match edge Je from big   graph G with
-                        #  edge self.se from small graph g
-                        self.ie_to_Ie[self.se] = Je
-                        self.se += 1
-                        self.eoccupiedG[Je] = True
-                        for match in self.Match():
-                            yield match
-                        self.eoccupiedG[Je] = False
-                        self.se -= 1
-                        self.ie_to_Ie[self.se] = Dgraph.NULL
-
-            # Case 2:
-            else:  # this would mean that iv_neighbor >= self.sv
-
-                # If iv_neighbor>=self.sv, then this edge points to to a vertex
-                # in g which has not yet been paired with a vertex from G.
-
-                # Loop over all of the edges in G which connect vertex
-                # Iv from G to new (unvisited) vertices in G
-                for Je in self.G.neighbors[Iv]:
-                    Jv = self.G.edges[Je].stop
-                    if (not self.voccupiedG[Jv]):
-
-                        assert(not self.eoccupiedG[Je])
-                        # Match both edge Je with je
-                        #      AND vertex Jv with jv
-                        self.ie_to_Ie[self.se] = Je
-                        self.se += 1
-                        self.eoccupiedG[Je] = True
-                        self.iv_to_Iv[self.sv] = Jv
-                        self.sv += 1
-                        self.voccupiedG[Jv] = True
-                        # Then continue the recursion
-                        for match in self.Match():
-                            yield match
-                        self.voccupiedG[Jv] = False
-                        self.sv -= 1
-                        self.iv_to_Iv[self.sv] = Dgraph.NULL
-                        self.eoccupiedG[Je] = False
-                        self.se -= 1
-                        self.ie_to_Ie[self.se] = Dgraph.NULL
-
-    def ReformatMatch(self):
-        #   (This is because we are assuming g is connected.
-        #    IT should not have any orphanned vertices.)
-        # Now return the match:
-        #
-        # There are different ways of doing this
-        # version 1:
-        # match = (self.iv_to_Iv, self.ie_to_Ie) <-return a pointer to array
-        # version 2:
-        # match = ([Iv for Iv in self.iv_to_Iv], <-return a copy of the array
-        #         [Ie for Ie in self.ie_to_Ie])
-        # version 3:
-        #   Recall that the vertices and edges and g have been re-ordered,
-        #   so sort the list of Iv indices in the order they would be
-        #   matched with the original vertices from the original graph g:
-        # match = ([self.iv_to_Iv[self.vorder_g[iv]]
-        #          for iv in range(0,self.g.nv)],
-        #         [self.ie_to_Ie[self.eorder_g[ie]]
-        #          for ie in range(0,self.g.ne)])
-        # version 4: Similar to version 3 above, but we also translate
-        #            the directed edge id list into a shorter undirected
-        #            edge id list.
-        match_verts = [self.iv_to_Iv[self.vorder_g[iv]]
-                       for iv in range(0, self.g.nv)]
-
-        if type(self.g) is Dgraph:
-            match_edges = [self.ie_to_Ie[self.eorder_g[ie]]
-                           for ie in range(0, self.g.ne)]
-        else:
-            #assert(atype(self.g) is Ugraph)
-            match_edges = [Dgraph.NULL for ieu in range(0, self.g.neu)]
-
-            for ie in range(0, self.g.ne):
-                iv = self.g.edges[ie].start
-                jv = self.g.edges[ie].stop
-                if iv <= jv:  # <-- avoid duplicating edges (iv,jv) and (jv,iv)
-                    ieu = self.g.LookupUndirectedEdgeIdx(ie)
-                    Ie = self.ie_to_Ie[ie]
-                    Ieu = self.G.LookupUndirectedEdgeIdx(Ie)
-                    match_edges[ieu] = Ieu
-
-        return (tuple(match_verts), tuple(match_edges))
diff --git a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py b/tools/moltemplate/moltemplate/nbody_reorder_atoms.py
deleted file mode 100755
index 85b8b4e510..0000000000
--- a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py
+++ /dev/null
@@ -1,116 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Reorder the atoms in the Angles section of a data file to make sure that
-   atoms have a "canonical order" (for example the first atom has a lower
-   id than the last atom, for angle and dihedral interactions.
-   (This helps us detect potential problems like dupicate Angle interactions.)
-
-"""
-
-from operator import itemgetter
-import importlib
-import os
-import sys
-sys.path.append(os.getcwd())
-
-g_program_name = __file__.split('/')[-1]
-
-
-def main():
-    in_stream = sys.stdin
-
-    section_name = ''
-    if len(sys.argv) == 3:
-        section_name = sys.argv[1]
-        bond_pattern_module_name = sys.argv[2]
-        # If the file name ends in ".py", then strip off this suffix.
-        # The next line does not work. Too lazy do care why.
-        # bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
-        # Do this instead
-        pc = bond_pattern_module_name.rfind('.py')
-        if pc != -1:
-            bond_pattern_module_name = bond_pattern_module_name[0:pc]
-
-    else:
-        sys.stderr.write('Usage Example:\n\n'
-                         '      ' + g_program_name + ' Angles nbody_angles.py < angles.txt > new_angles.txt\n\n'
-                         '      In this example \"angles.txt\" contains only the \"Angles\" section of\n'
-                         '      a LAMMPS DATA file.  (Either a text-editor, or the \n'
-                         '      \"extract_lammps_data.py\" script can be used to select a section from\n'
-                         '      a LAMMPS DATA file\n\n'
-                         'Error(' + g_program_name +
-                         '): expected exactly one argument:\n'
-                         '       \"Angles\",  \"Dihedrals\", or \"Impropers\"\n')
-        exit(-1)
-
-    # Ordering rules are defined in a seperate module named
-    # nbody_angles.py, nbody_dihedrals.py, nbody_impropers.py
-    # Load that now.
-
-    # search locations
-    package_opts = [[bond_pattern_module_name, __package__],
-                    ['nbody_alt_symmetry.'+bond_pattern_module_name,
-                     __package__]]
-
-    if __package__:
-        for i, _ in enumerate(package_opts):
-            package_opts[i][0] = '.' + package_opts[i][0]
-
-    g = None
-    for name, pkg in package_opts:
-        try:
-            # defines g.bond_pattern, g.canonical_order
-            g = importlib.import_module(name, pkg)
-            break
-        except (ImportError, SystemError, ValueError):
-            pass
-
-    if g is None:
-        sys.stderr.write('Error: Unable to locate file \"' +
-                         bond_pattern_module_name + '\"\n'
-                         '       (Did you mispell the file name?\n'
-                         '        Check the \"nbody_alternate_symmetry/\" directory.)\n')
-        sys.exit(-1)
-
-    # This module defines the graph representing the bond pattern for this type
-    # of interaction.  (The number of vertices and edges for the graph corresponds
-    # to the number of atoms and bonds in this type of interaction.)
-    natoms = g.bond_pattern.GetNumVerts()
-    nbonds = g.bond_pattern.GetNumEdges()
-
-
-    for line_orig in in_stream:
-        line = line_orig.rstrip('\n')
-        comment = ''
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-            comment = ' ' + line_orig[ic:].rstrip('\n')
-
-        tokens = line.strip().split()
-        swapped = False
-        if len(tokens) == 2 + natoms:
-            all_integers = True
-            abids_l = [[0 for i in range(0, natoms)],
-                       [0 for i in range(0, nbonds)]]
-            for i in range(0, natoms):
-                if not tokens[2 + i].isdigit():
-                    all_integers = False
-            if all_integers:
-                for i in range(0, natoms):
-                    abids_l[0][i] = int(tokens[2 + i])
-            else:
-                for i in range(0, natoms):
-                    abids_l[0][i] = tokens[2 + i]
-            abids = g.canonical_order((tuple(abids_l[0]), tuple(abids_l[1])))
-            for i in range(0, natoms):
-                tokens[2 + i] = str(abids[0][i])
-
-        sys.stdout.write(' '.join(tokens) + comment + '\n')
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/ordereddict.py b/tools/moltemplate/moltemplate/ordereddict.py
deleted file mode 100644
index e0ec82e9d7..0000000000
--- a/tools/moltemplate/moltemplate/ordereddict.py
+++ /dev/null
@@ -1,261 +0,0 @@
-# Backport of OrderedDict() class that runs on Python 2.4, 2.5, 2.6, 2.7 and pypy.
-# Passes Python2.7's test suite and incorporates all the latest updates.
-
-try:
-    from thread import get_ident as _get_ident
-except ImportError:
-    from dummy_thread import get_ident as _get_ident
-
-try:
-    from _abcoll import KeysView, ValuesView, ItemsView
-except ImportError:
-    pass
-
-
-class OrderedDict(dict):
-    'Dictionary that remembers insertion order'
-    # An inherited dict maps keys to values.
-    # The inherited dict provides __getitem__, __len__, __contains__, and get.
-    # The remaining methods are order-aware.
-    # Big-O running times for all methods are the same as for regular
-    # dictionaries.
-
-    # The internal self.__map dictionary maps keys to links in a doubly linked list.
-    # The circular doubly linked list starts and ends with a sentinel element.
-    # The sentinel element never gets deleted (this simplifies the algorithm).
-    # Each link is stored as a list of length three:  [PREV, NEXT, KEY].
-
-    def __init__(self, *args, **kwds):
-        '''Initialize an ordered dictionary.  Signature is the same as for
-        regular dictionaries, but keyword arguments are not recommended
-        because their insertion order is arbitrary.
-
-        '''
-        if len(args) > 1:
-            raise TypeError('expected at most 1 arguments, got %d' % len(args))
-        try:
-            self.__root
-        except AttributeError:
-            self.__root = root = []                     # sentinel node
-            root[:] = [root, root, None]
-            self.__map = {}
-        self.__update(*args, **kwds)
-
-    def __setitem__(self, key, value, dict_setitem=dict.__setitem__):
-        'od.__setitem__(i, y) <==> od[i]=y'
-        # Setting a new item creates a new link which goes at the end of the linked
-        # list, and the inherited dictionary is updated with the new key/value
-        # pair.
-        if key not in self:
-            root = self.__root
-            last = root[0]
-            last[1] = root[0] = self.__map[key] = [last, root, key]
-        dict_setitem(self, key, value)
-
-    def __delitem__(self, key, dict_delitem=dict.__delitem__):
-        'od.__delitem__(y) <==> del od[y]'
-        # Deleting an existing item uses self.__map to find the link which is
-        # then removed by updating the links in the predecessor and successor
-        # nodes.
-        dict_delitem(self, key)
-        link_prev, link_next, key = self.__map.pop(key)
-        link_prev[1] = link_next
-        link_next[0] = link_prev
-
-    def __iter__(self):
-        'od.__iter__() <==> iter(od)'
-        root = self.__root
-        curr = root[1]
-        while curr is not root:
-            yield curr[2]
-            curr = curr[1]
-
-    def __reversed__(self):
-        'od.__reversed__() <==> reversed(od)'
-        root = self.__root
-        curr = root[0]
-        while curr is not root:
-            yield curr[2]
-            curr = curr[0]
-
-    def clear(self):
-        'od.clear() -> None.  Remove all items from od.'
-        try:
-            for node in self.__map.itervalues():
-                del node[:]
-            root = self.__root
-            root[:] = [root, root, None]
-            self.__map.clear()
-        except AttributeError:
-            pass
-        dict.clear(self)
-
-    def popitem(self, last=True):
-        '''od.popitem() -> (k, v), return and remove a (key, value) pair.
-        Pairs are returned in LIFO order if last is true or FIFO order if false.
-
-        '''
-        if not self:
-            raise KeyError('dictionary is empty')
-        root = self.__root
-        if last:
-            link = root[0]
-            link_prev = link[0]
-            link_prev[1] = root
-            root[0] = link_prev
-        else:
-            link = root[1]
-            link_next = link[1]
-            root[1] = link_next
-            link_next[0] = root
-        key = link[2]
-        del self.__map[key]
-        value = dict.pop(self, key)
-        return key, value
-
-    # -- the following methods do not depend on the internal structure --
-
-    def keys(self):
-        'od.keys() -> list of keys in od'
-        return list(self)
-
-    def values(self):
-        'od.values() -> list of values in od'
-        return [self[key] for key in self]
-
-    def items(self):
-        'od.items() -> list of (key, value) pairs in od'
-        return [(key, self[key]) for key in self]
-
-    def iterkeys(self):
-        'od.iterkeys() -> an iterator over the keys in od'
-        return iter(self)
-
-    def itervalues(self):
-        'od.itervalues -> an iterator over the values in od'
-        for k in self:
-            yield self[k]
-
-    def iteritems(self):
-        'od.iteritems -> an iterator over the (key, value) items in od'
-        for k in self:
-            yield (k, self[k])
-
-    def update(*args, **kwds):
-        '''od.update(E, **F) -> None.  Update od from dict/iterable E and F.
-
-        If E is a dict instance, does:           for k in E: od[k] = E[k]
-        If E has a .keys() method, does:         for k in E.keys(): od[k] = E[k]
-        Or if E is an iterable of items, does:   for k, v in E: od[k] = v
-        In either case, this is followed by:     for k, v in F.items(): od[k] = v
-
-        '''
-        if len(args) > 2:
-            raise TypeError('update() takes at most 2 positional '
-                            'arguments (%d given)' % (len(args),))
-        elif not args:
-            raise TypeError('update() takes at least 1 argument (0 given)')
-        self = args[0]
-        # Make progressively weaker assumptions about "other"
-        other = ()
-        if len(args) == 2:
-            other = args[1]
-        if isinstance(other, dict):
-            for key in other:
-                self[key] = other[key]
-        elif hasattr(other, 'keys'):
-            for key in other.keys():
-                self[key] = other[key]
-        else:
-            for key, value in other:
-                self[key] = value
-        for key, value in kwds.items():
-            self[key] = value
-
-    __update = update  # let subclasses override update without breaking __init__
-
-    __marker = object()
-
-    def pop(self, key, default=__marker):
-        '''od.pop(k[,d]) -> v, remove specified key and return the corresponding value.
-        If key is not found, d is returned if given, otherwise KeyError is raised.
-
-        '''
-        if key in self:
-            result = self[key]
-            del self[key]
-            return result
-        if default is self.__marker:
-            raise KeyError(key)
-        return default
-
-    def setdefault(self, key, default=None):
-        'od.setdefault(k[,d]) -> od.get(k,d), also set od[k]=d if k not in od'
-        if key in self:
-            return self[key]
-        self[key] = default
-        return default
-
-    def __repr__(self, _repr_running={}):
-        'od.__repr__() <==> repr(od)'
-        call_key = id(self), _get_ident()
-        if call_key in _repr_running:
-            return '...'
-        _repr_running[call_key] = 1
-        try:
-            if not self:
-                return '%s()' % (self.__class__.__name__,)
-            return '%s(%r)' % (self.__class__.__name__, self.items())
-        finally:
-            del _repr_running[call_key]
-
-    def __reduce__(self):
-        'Return state information for pickling'
-        items = [[k, self[k]] for k in self]
-        inst_dict = vars(self).copy()
-        for k in vars(OrderedDict()):
-            inst_dict.pop(k, None)
-        if inst_dict:
-            return (self.__class__, (items,), inst_dict)
-        return self.__class__, (items,)
-
-    def copy(self):
-        'od.copy() -> a shallow copy of od'
-        return self.__class__(self)
-
-    @classmethod
-    def fromkeys(cls, iterable, value=None):
-        '''OD.fromkeys(S[, v]) -> New ordered dictionary with keys from S
-        and values equal to v (which defaults to None).
-
-        '''
-        d = cls()
-        for key in iterable:
-            d[key] = value
-        return d
-
-    def __eq__(self, other):
-        '''od.__eq__(y) <==> od==y.  Comparison to another OD is order-sensitive
-        while comparison to a regular mapping is order-insensitive.
-
-        '''
-        if isinstance(other, OrderedDict):
-            return len(self) == len(other) and self.items() == other.items()
-        return dict.__eq__(self, other)
-
-    def __ne__(self, other):
-        return not self == other
-
-    # -- the following methods are only used in Python 2.7 --
-
-    def viewkeys(self):
-        "od.viewkeys() -> a set-like object providing a view on od's keys"
-        return KeysView(self)
-
-    def viewvalues(self):
-        "od.viewvalues() -> an object providing a view on od's values"
-        return ValuesView(self)
-
-    def viewitems(self):
-        "od.viewitems() -> a set-like object providing a view on od's items"
-        return ItemsView(self)
diff --git a/tools/moltemplate/moltemplate/pdbsort.py b/tools/moltemplate/moltemplate/pdbsort.py
deleted file mode 100755
index b6efd548e0..0000000000
--- a/tools/moltemplate/moltemplate/pdbsort.py
+++ /dev/null
@@ -1,144 +0,0 @@
-#!/usr/bin/env python
-"""
-   Unfortunately, the lines in a PDB files are not always listed in the
-   correct order.  Software that reads PDB files is expected to re-sort this
-   data before interpreting it.  (One reason I don't like them.)
-   This script reads a PDB file from the standard input, sorts the lines
-   according to ChainID, SeqNum (residue-number), Icode (insert-code),
-   and AtomID (in that order) and prints the result to the standard-out.
-   Only the ATOM and HETATM records are effected.
-   All other lines in the PDB file are printed back to the user verbatim.
-   Note: the "altLoc" column (character #17 on each line) is ignored
-         and is not used for sorting purposes.
-
-"""
-
-import sys
-from operator import attrgetter
-from collections import defaultdict
-
-g_program_name = __file__.split('/')[-1]
-g_version_str = '0.12.0'
-g_date_str = '2016-12-21'
-
-# In order to specify any amino acid in a PDB file, you must provide 3
-# identifiers:
-#   the ChainID a single letter specifying
-#   the SeqNum an integer indicating the location within that chain
-#   the ICode ("insert code" usually 0.  I don't know why this number is
-#              necessary. ..For the record, I never loved the PDB file format.)
-
-
-class AtomDescr:
-
-    def __init__(self, setChainID, setSeqNum, setICode, setAtomID):
-        self.chainID = setChainID
-        self.seqNum = setSeqNum
-        self.iCode = setICode
-        self.atomID = setAtomID
-
-    # I plan to store this information in a python dictionary.
-    # Unfortunately, in order to use such classes as keys in python dictionaries
-    # I must define comparison operators, and a hash function.
-    # In retrospect I figured out it would have been easier just to use tuples
-    # as dictionary keys.  I suppose it was a good excercise to try to do it
-    # using python classes instead.  I'm sorry it made the code so long.
-
-    def __le__(self, other):
-        # return ((self.chainID < other.chainID) or ((self.chainID == other.cha
-        # instead I'll exploit python's ability to compare tuples
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) <= (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __lt__(self, other):
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) < (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __eq__(self, other):
-        # return ((self.chainID == x.chainID) and (self.seqNum == x.seqNum) and
-        # (self.iCode == x.iCode))
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) == (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __ne__(self, other):
-        return not __eq__(self, other)
-
-    def __gt__(self, other):
-        return not __le__(self, other)
-
-    def __ge__(self, other):
-        return not __lt__(self, other)
-
-    def __cmp__(self, other):
-        if __lt__(self, other):
-            return -1
-        elif __gt__(self, other):
-            return 1
-        else:
-            return 0
-
-    def __hash__(self):
-        numChainIDs = 128
-        numICodes = 128
-        i = self.seqNum
-        i *= numChainIDs
-        i += ord(self.chainID)
-        i *= numICodes
-        i += ord(self.iCode)
-        i *= 10
-        i += self.atomID
-        return i
-
-
-def main():
-    if len(sys.argv) == 1:
-        use_all_residues = True
-    elif len(sys.argv) == 7:
-        use_all_residues = False
-        first = AtomDescr(sys.argv[1], int(sys.argv[2]), sys.argv[3], 0)
-        last = AtomDescr(sys.argv[4], int(sys.argv[5]), sys.argv[6], 2147483647)
-    else:
-        sys.stderr.write("Error(" + g_program_name + "): This program requires either 0 or 6 arguments.\n"
-                         "       By default, the the sequence is extracted from the entire PDB file.\n"
-                         "       In that case, no arguments are required.\n"
-                         "       Alternately, you can limit the selection to a single interval of\n"
-                         "       residues from one of the chains in the PDB file.\n"
-                         "       To specify an interval, you must passing 6 arguments to this program.\n"
-                         "       This program requires a pair of residues to designate the first and\n"
-                         "       last members of the interval.  Each residue requires 3 identifiers.\n"
-                         "       Consequently the six arguments needed are:\n"
-                         "ChainID_first SeqNum_first ICode_first ChainID_last SeqNum_last ICode_last\n")
-        exit(-1)
-
-
-    atoms2lines = defaultdict(list)
-
-    for line in sys.stdin:
-        if (line[0:6] == "ATOM  ") or (line[0:6] == "HETATM"):
-            atomID = int(line[6:11])
-            #atomType  = line[12:16]
-            #altLoc    = line[16:17]
-            iCode = line[26:27]
-            #resType   = line[17:20]
-            chainID = line[21:22]
-            seqNumStr = line[22:26]
-            seqNum = int(seqNumStr)
-            atomdescr = AtomDescr(chainID, int(seqNumStr), iCode, int(atomID))
-            atoms2lines[atomdescr].append(line.rstrip('\n'))
-        else:
-            sys.stdout.write(line)
-
-    # Extract an (unordered) list of the atomdescrs of the atoms in the sequence
-    atomdescrs = [atomdescr for atomdescr in atoms2lines]
-
-    # Residues in PDB files are often not listed in order.
-    # Consequently, we must sort the list by chainID, seqNum, and finnaly iCode:
-    sequence_of_atomdescrs = sorted(atomdescrs, key=attrgetter(
-        'chainID', 'seqNum', 'iCode', 'atomID'))
-
-    for atomdescr in sequence_of_atomdescrs:
-        for line in atoms2lines[atomdescr]:
-            sys.stdout.write(line + '\n')
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/postprocess_coeffs.py b/tools/moltemplate/moltemplate/postprocess_coeffs.py
deleted file mode 100755
index 439f6dc9c1..0000000000
--- a/tools/moltemplate/moltemplate/postprocess_coeffs.py
+++ /dev/null
@@ -1,287 +0,0 @@
-#!/usr/bin/env python
-
-man_page_text = """
-Usage (example):
-
-postprocess_coeffs.py ttree_assignments.txt < file.template > file_new.template
-
-Moltemplate users would like to be able to use commands with wildcards like:
-  bond_coeff @bond:*/A/* harmonic 533.7 120.0
-  pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7
-as shorthand for specifying force field parameters for multiple atom&bond types:
-  bond_coeff @bond:a/A/c harmonic 533.7 120.0
-  bond_coeff @bond:b/A/d harmonic 533.7 120.0
-  pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7
-  pair_coeff @atom:A  @atom:B  lj/cut 0.35 2.7
-  pair_coeff @atom:A1 @atom:B1 lj/cut 0.35 2.7
-  pair_coeff @atom:A1 @atom:B2 lj/cut 0.35 2.7
-  pair_coeff @atom:A2 @atom:B1 lj/cut 0.35 2.7
-  pair_coeff @atom:A2 @atom:B2 lj/cut 0.35 2.7
-      :         :        :       :     :    :
-However LAMMPS does not interpret the * character this way.
-Hence, this script will replace the line with the * wildcards above with the 
-lines text that follow above.  This script also works for bond_coeff, 
-angle_coeff, dihedral_coeff, and improper_coeff commands (expanding wildcard
-characters appearing in @bond, @angle, @dihedral, and @improper variables).
-
-This program expects an argument (ttree_assignments.txt) which has a list of all
-of the atom types (and bond_types, and angle_types...) which have been defined
-and it will substitute those variable names in place of the wildcard expressions
-(The ttree_assignments.txt file is a 2-column file variables in the 1st column, 
- and their integer values in the 2nd column.  The 2nd column is ignored.)
-
-The resulting list of commands with explicit variable names will be 
-printed to the standard-out.
-
-"""
-
-
-import sys
-import gc
-
-try:
-    from .ttree import ExtractFormattingCommands
-    from .ttree_lex import *
-
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree import ExtractFormattingCommands
-    from ttree_lex import *
-
-
-g_filename = __file__.split('/')[-1]
-g_module_name = g_filename
-if g_filename.rfind('.py') != -1:
-    g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str = '2018-6-09'
-g_version_str = '0.2.0'
-g_program_name = g_filename
-#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-
-
-def ExtractVarName(text):
-    """ Read a string like 'atom:A  '  or  '{/atom:A B/C/../D }ABC '
-        and return ('','@atom:A','  ')  or  ('{','atom:A B/C/../D ','}ABC')
-        These are 3-tuples containing the portion of the text containing 
-        only the variable's name (assumed to be within the text),
-        ...in addition to the text on either side of the variable name.
-    """
-    i_begin = 0
-    escape = '\''
-    lparen = '{'
-    rparen = '}'
-    escaped = False
-    commenters = '#'
-    whitespace = ' \t\r\f\n'
-    terminators = whitespace + commenters
-    # Ideally, perhaps I should lookup these values from ttree_lex.TtreeLex to 
-    # make sure I am being consistent, instead of re-defining them in this file.
-    #while ((i_begin < len(text)) and
-    #       (text[i_begin] in whitespace)):
-    #    i_begin += 1
-    in_paren = text[i_begin:i_begin+1] == lparen
-    if in_paren:
-        terminators = rparen
-        i_begin += 1
-    i_end = i_begin
-    while ((i_end < len(text)) and
-           (text[i_end] not in terminators)):
-        i_end += 1
-    return (text[0: i_begin],
-            text[i_begin:i_end],
-            text[i_end:])
-
-
-
-def main():
-    try:
-        if (len(sys.argv) != 2):
-            raise InputError('Error running  \"' + g_program_name + '\"\n'
-                             ' Typical usage:\n'
-                             ' postprocess_coeffs.py ttree_assignments.txt < file.template > file.rendered\n'
-                             '\n'
-                             '   Missing argument.\n'
-                             '   Expected the name of a 2-column file containing\n'
-                             '   variable names and their bindings (values).\n'
-                             '   (This is likely a programmer error.\n'
-                             '    This script was not intended to be run by end users.)\n')
-
-        bindings_filename = sys.argv[1]
-        f = open(bindings_filename)
-        atom_types = set([])
-        bond_types = set([])
-        angle_types = set([])
-        dihedral_types = set([])
-        improper_types = set([])
-
-        #BasicUIReadBindingsStream(assignments, f, bindings_filename)
-
-        # The line above is robust but it uses far too much memory.
-        # This for loop below works for most cases.
-        for line in f:
-            #tokens = lines.strip().split()
-            # like split but handles quotes
-            tokens = SplitQuotedString(line.strip())
-            if len(tokens) < 2:
-                continue
-            if tokens[0].find('@') != 0:
-                continue
-            if tokens[0][2:].find('atom') == 0:
-                atom_types.add(tokens[0][1:])
-            elif tokens[0][2:].find('bond') == 0:
-                bond_types.add(tokens[0][1:])
-            elif tokens[0][2:].find('angle') == 0:
-                angle_types.add(tokens[0][1:])
-            elif tokens[0][2:].find('dihedral') == 0:
-                dihedral_types.add(tokens[0][1:])
-            elif tokens[0][2:].find('improper') == 0:
-                improper_types.add(tokens[0][1:])
-
-        f.close()
-        gc.collect()
-
-        lex = LineLex(sys.stdin, '__standard_input_for_postprocess_coeffs__')
-        #lex = LineLex(open('deleteme.template', 'r'), '__standard_input_for_postprocess_coeffs_')
-        lex.commenters = ''            #(don't attempt to skip over comments)
-        lex.line_extend_chars += '&'   #(because LAMMPS interprets '&' as '\')
-
-        while True:
-            line_orig = lex.ReadLine()
-            #sys.stderr.write('line_orig = \"'+str(line_orig)+'\"\n')
-            if (not line_orig) or (line_orig == ''):
-                break
-            tokens = line_orig.strip().split('@')
-
-            if ((len(tokens) >= 2) and
-                (tokens[0].find('bond_coeff') == 0) and
-                #does this token contain '*' or '?'
-                HasWildcard(tokens[1]) and
-                (tokens[1][0:1] != '{')):  #(don't pattern match * in {})?'
-                left_paren, typepattern, text_after = ExtractVarName(tokens[1])
-                for btype in bond_types:
-                    if MatchesPattern(btype, typepattern):
-                        #assert(left_paren == '')
-                        tokens[1] = btype + text_after
-                        sys.stdout.write('@'.join(tokens) + '\n')
-
-            elif ((len(tokens) >= 2) and
-                  (tokens[0].find('angle_coeff') == 0) and
-                  #does this token contain '*' or '?'
-                  HasWildcard(tokens[1]) and
-                  (tokens[1][0:1] != '{')):
-                left_paren, typepattern, text_after = ExtractVarName(tokens[1])
-                for antype in angle_types:
-                    if MatchesPattern(antype, typepattern):
-                        #assert(left_paren == '')
-                        tokens[1] = antype + text_after
-                        sys.stdout.write('@'.join(tokens) + '\n')
-
-            elif ((len(tokens) >= 2) and
-                  (tokens[0].find('dihedral_coeff') == 0) and
-                  #does this token contain '*' or '?'
-                  HasWildcard(tokens[1]) and
-                  (tokens[1][0:1] != '{')):  #(don't pattern match * in {})
-                left_paren, typepattern, text_after = ExtractVarName(tokens[1])
-                for dtype in dihedral_types:
-                    if MatchesPattern(dtype, typepattern):
-                        #assert(left_paren == '')
-                        tokens[1] = dtype + text_after
-                        sys.stdout.write('@'.join(tokens) + '\n')
-
-            elif ((len(tokens) >= 2) and
-                  (tokens[0].find('improper_coeff') == 0) and
-                  #does this token contain '*' or '?'
-                  HasWildcard(tokens[1]) and
-                  (tokens[1][0:1] != '{')):  #(don't pattern match * in {})
-                left_paren, typepattern, text_after = ExtractVarName(tokens[1])
-                for itype in improper_types:
-                    if MatchesPattern(itype, typepattern):
-                        #assert(left_paren == '')
-                        tokens[1] = itype + text_after
-                        sys.stdout.write('@'.join(tokens) + '\n')
-
-            #elif ((len(tokens) >= 3) and
-            #      (tokens[0].find('pair_coeff') == 0) and
-            #      (HasWildcard(tokens[1]) or HasWildcard(tokens[2]))):
-            elif ((len(tokens) >= 2) and
-                  (tokens[0].find('pair_coeff') == 0)):
-                # First deal with cases with only one @variable, such as:
-                #    pair_coeff @atom:A*   *       ...
-                #    pair_coeff    *     @atom:A*  ...
-                # (We don't deal with cases like "* *" because LAMMPS interprets
-                #  these in a special way:  manybody pair_styles use "* *")
-                if len(tokens) == 2:
-                    if tokens[0].rstrip()[-1:] == '*':
-                        tokens[0] = tokens[0].rstrip()[:-1]
-                        tokens.insert(1, '/atom:* ')
-                    else:
-                        ic = tokens[1].find(' * ')
-                        tokens.append('/atom:* '+tokens[1][ic+3:])
-                        tokens[1] = tokens[1][:ic]+' '
-               
-                assert(len(tokens) >= 3)
-                left_paren1,typepattern1,text_after1=ExtractVarName(tokens[1])
-
-                # Then deal with cases like this:
-                #  pair_coeff @{/atom:r1}*@{/atom:r3} @{/atom:r4}*@{/atom:r6}
-                # In this case we should be using ' ' as the delimeter, not '@'
-                # to separate the two arguments from eachother, since
-                #   @{/atom:r1}*@{/atom:r3} is the first argument, and
-                #   @{/atom:r4}*@{/atom:r6} is the second argument
-
-                # Check: Were there any whitespace characters in the text
-                #        separating token[1] from token[2]?
-                if ((left_paren1 == '{') and
-                    (len(SplitQuotedString(text_after1)) == 1)):
-                    # If not, then tokens[1] and tokens[2] are both part of
-                    # the 1st argument.
-                    tokens[1] = tokens[1]+'@'+tokens[2]
-                    left_paren1 = ''
-                    text_after1 = ''
-                    typepattern1 = tokens[1]
-                    del tokens[2]
-
-                left_paren2,typepattern2,text_after2=ExtractVarName(tokens[2])
-                # Check: Were there any whitespace characters in the text
-                #        separating token[2] from what follows?
-                if ((len(tokens) > 3) and
-                    (len(SplitQuotedString(text_after2)) == 1)):
-                    # If not, then tokens[2] and tokens[3] are both part of
-                    # the 2nd argument.
-                    tokens[2] = tokens[2]+'@'+tokens[3]
-                    left_paren2 = ''
-                    text_after2 = ''
-                    typepattern2 = tokens[2]
-                    del tokens[3]
-                if (HasWildcard(tokens[1]) and
-                    (tokens[1][0:1] != '{')):  #(don't pattern match * in {})
-                    atom_types1 = atom_types
-                else:
-                    atom_types1 = set([typepattern1])
-                if (HasWildcard(tokens[2]) and
-                    (tokens[2][0:1] != '{')):  #(don't pattern match * in {})
-                    atom_types2 = atom_types
-                else:
-                    atom_types2 = set([typepattern2])
-                for atype1 in atom_types1:
-                    #sys.stderr.write('atype1 = \"'+str(atype1)+'\"\n')
-                    if MatchesPattern(atype1, typepattern1):
-                        #assert(left_paren1 == '')
-                        tokens[1] = left_paren1 + atype1 + text_after1
-                        for atype2 in atom_types2:
-                            #sys.stderr.write(' atype2 = \"'+str(atype2)+'\"\n')
-                            if MatchesPattern(atype2, typepattern2):
-                                #assert(left_paren2 == '')
-                                tokens[2] = left_paren2 + atype2 + text_after2
-                                sys.stdout.write('@'.join(tokens) + '\n')
-            else:
-                sys.stdout.write(line_orig)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/postprocess_input_script.py b/tools/moltemplate/moltemplate/postprocess_input_script.py
deleted file mode 100755
index f237502e57..0000000000
--- a/tools/moltemplate/moltemplate/postprocess_input_script.py
+++ /dev/null
@@ -1,164 +0,0 @@
-#!/usr/bin/env python
-# Author: Andrew Jewett (jewett.aij at g mail)
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2017, California Institute of Technology
-# All rights reserved.
-
-"""
-   Reorder the integer arguments to the commands in a LAMMPS input
-   file if these arguments violate LAMMPS order requirements.
-   We have to do this because the moltemplate.sh script will automatically
-   assign these integers in a way which may violate these restrictions
-   and the user has little control over this.
-
-   This script:
-   swaps the I and J integers in    "pair_coeff I J ..." commands when I > J
-
-   Other features may be added later
-
-"""
-
-
-import sys
-
-def main():
-    lines_orig = []
-    f = None
-    fname = None
-    num_lines_ignore = 0
-
-
-    # Lines from files passed as arguments are read and processed silently.
-    # (Why? Sometimes it's necessary to read the contents of previous input scripts
-    #  in order to be able to understand a script command which appears later.
-    #  I'm assuming these files will be processed by lammps in the same order. So I
-    #  must insure that moltemplate.sh passes them to this program in that order.
-    #  I'm too lazy to read the "include" commands in input scripts correctly.)
-    if len(sys.argv) > 1:
-        for fname in sys.argv[1:]:
-            f = open(fname, 'r')
-            in_stream = f
-            lines_orig += in_stream.readlines()
-            num_lines_ignore += len(lines_orig)
-            f.close()
-
-
-    # Lines read from the standard input are read, processed, and printed to stdout
-    in_stream = sys.stdin
-    lines_orig += in_stream.readlines()
-
-    pair_style_list = []
-    swap_occured = False
-    warn_wildcard = False
-
-    i = 0
-    while i < len(lines_orig):
-        # Read the next logical line
-        # Any lines ending in '&' should be merged with the next line before
-        # breaking
-        line_orig = ''
-        while i < len(lines_orig):
-            line_counter = 1 + i - num_lines_ignore
-            line_orig += lines_orig[i]
-            if ((len(line_orig) < 2) or (line_orig[-2:] != '&\n')):
-                break
-            i += 1
-        line = line_orig.replace('&\n', '\n').rstrip('\n')
-
-        comment = ''
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-            # keep track of comments (put them back later)
-            comment = line_orig[ic:].rstrip()
-
-        tokens = line.strip().split()
-        if ((len(tokens) >= 2) and (tokens[0] == 'pair_style')):
-            pair_style_list = tokens[1:]
-
-        if ((len(tokens) >= 3) and (tokens[0] == 'pair_coeff')):
-
-            if ((tokens[1].isdigit() and (tokens[2].isdigit())) and
-                (int(tokens[1]) > int(tokens[2]))):
-
-                swap_occured = True
-                tmp = tokens[2]
-                tokens[2] = tokens[1]
-                tokens[1] = tmp
-
-                if i >= num_lines_ignore:
-
-                    # polite warning:
-                    sys.stderr.write(
-                        'swapped pair_coeff order on line ' + str(line_counter))
-                    # if (fname != None):
-                    #    sys.stderr.write(' of file \"'+fname+'\"')
-                    sys.stderr.write('\n')
-
-                    # Deal with the "hbond/" pair coeffs.
-                    #
-                    # The hbond/dreiding pair style designates one of the two atom types
-                    # as a donor, and the other as an acceptor (using the 'i','j' flags)
-                    # If swapped atom types eariler, we also need to swap 'i' with 'j'.
-                    #
-                    # If "hbond/dreiding.." pair style is used with "hybrid" or
-                    # "hybrid/overlay" then tokens[3] is the name of the pair style
-                    # and tokens[5] is either 'i' or 'j'.
-                    if len(pair_style_list) > 0:
-                        if ((pair_style_list[0] == 'hybrid') or
-                                (pair_style_list[0] == 'hybrid/overlay')):
-                            if ((len(tokens) > 5) and (tokens[5] == 'i') and (tokens[3][0:6] == 'hbond/')):
-                                tokens[5] = 'j'
-                                sys.stderr.write(
-                                    '  (and replaced \"i\" with \"j\")\n')
-                            elif ((len(tokens) > 5) and (tokens[5] == 'j') and (tokens[3][0:6] == 'hbond/')):
-                                tokens[5] = 'i'
-                                sys.stderr.write(
-                                    '  (and replaced \"j\" with \"i\")\n')
-                        elif (pair_style_list[0][0:6] == 'hbond/'):
-                            if ((len(tokens) > 4) and (tokens[4] == 'i')):
-                                tokens[4] = 'j'
-                                sys.stderr.write(
-                                    '  (and replaced \"i\" with \"j\")\n')
-                            elif ((len(tokens) > 4) and (tokens[4] == 'j')):
-                                tokens[4] = 'i'
-                                sys.stderr.write(
-                                    '  (and replaced \"j\" with \"i\")\n')
-
-                    sys.stdout.write(
-                        (' '.join(tokens) + comment).replace('\n', '&\n') + '\n')
-
-            else:
-                if ((('*' in tokens[1]) or ('*' in tokens[2]))
-                    and
-                    (not (('*' == tokens[1]) and ('*' == tokens[2])))):
-                    warn_wildcard = True
-                if i >= num_lines_ignore:
-                    sys.stdout.write(line_orig)
-        else:
-            if i >= num_lines_ignore:
-                sys.stdout.write(line_orig)
-
-        i += 1
-
-
-    if swap_occured:
-        sys.stderr.write('\n'
-                         '  WARNING: Atom order in some pair_coeff commands was swapped to pacify LAMMPS.\n'
-                         '  For some exotic pair_styles such as hbond/dreiding, this is not enough. If you\n'
-                         '  use exotic pair_styles, please verify the \"pair_coeff\" commands are correct.\n')
-
-    if warn_wildcard:
-        sys.stderr.write('\n'
-                         '  WARNING: The use of wildcard characters (\"*\") in your \"pair_coeff\"\n'
-                         '           commands is not recommended.\n'
-                         '           (It is safer to specify each interaction pair manually.\n'
-                         '            Check every pair_coeff command.  Make sure that every atom type in\n'
-                         '            the first group is <= atom types in the second group.\n'
-                         '            Moltemplate does NOT do this when wildcards are used.)\n'
-                         '        If you are using a many-body pair style then ignore this warning.\n')
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/raw2data.py b/tools/moltemplate/moltemplate/raw2data.py
deleted file mode 100755
index b39208a33f..0000000000
--- a/tools/moltemplate/moltemplate/raw2data.py
+++ /dev/null
@@ -1,173 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-import sys, io
-
-try:
-    from .dump2data import *
-    from .extract_lammps_data import lammps_data_sections
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from dump2data import *
-    from extract_lammps_data import lammps_data_sections
-
-g_program_name = 'raw2data.py'
-g_date_str = '2016-12-21'
-g_version_str = 'v0.44.0'
-
-    #######  Main Code Below: #######
-def main():
-    sys.stderr.write(g_program_name + ' ' + g_version_str + ' ' + g_date_str)
-    sys.stderr.write('\n')
-
-    try:
-        data_settings = DataSettings()
-        misc_settings = MiscSettings()
-        misc_settings.multi = False
-
-        # First process any arguments which are specific to "raw2data.py"
-        # (and remove them before passing them to dump2data.ParseArgs())
-        sort_data_file_by_atom_id = False
-        argv = [arg for arg in sys.argv]
-        i = 1
-        while i < len(argv):
-            if argv[i].lower() == '-ignore-atom-id':
-                sort_data_file_by_atom_id = True
-                del argv[i:i+1]
-            if argv[i].lower() == '-sort':
-                sort_data_file_by_atom_id = False
-                del argv[i:i+1]
-            else:
-                i += 1
-            #(perhaps later I'll add some additional argumets)
-
-        warning_strings = []
-        ParseArgs(argv,
-                  misc_settings,
-                  data_settings,
-                  warning_strings)
-
-        frame_atom_order = []
-
-        # The atoms in the "Atoms" section of the data file might be out 
-        # of order. Extract the text from that section, and figure out the 
-        # atom-ID assigned to each atom (number in the first column).
-        # Then assign the these atom-ID numbers to entries in the 
-        # coordinates list (frame_coords) in the same order.  We want the
-        # lines of text in the coordinate file to pasted to the end of
-        # the lines of text in the "Atoms" section of the data file
-        # in the same order, regardless of the atom-ID numbers in that file.
-        # Counterintuitively, the only way to do that is to assign the same
-        # atom-ID numbers to the coordinate list in frame_coords".  So we
-        # have to extract those numbers from the data file.
-        in_atoms_section = False
-        num_blank_lines = 0
-        for line in data_settings.contents:
-            ic = line.find('#')
-            line = line[:ic]    #(this also removes the newline character)
-            tokens = line.strip().split()
-            if line.strip() == 'Atoms':
-                in_atoms_section = True
-            elif line.strip() in lammps_data_sections:
-                in_atoms_section = False
-            elif in_atoms_section:
-                if len(tokens) > 0:
-                    if sort_data_file_by_atom_id:
-                        atomid = tokens[0]
-                        frame_atom_order.append(atomid)
-                        #sys.stderr.write('atomid=\"'+str(atomid)+'\"\n')
-                    else:
-                        frame_atom_order.append(str(len(frame_atom_order)+1))
-                else:
-                    num_blank_lines += 1
-                    if num_blank_lines > 1:
-                        in_atoms_section = False
-
-        frame_coords = defaultdict(list)
-        frame_coords_ixiyiz = defaultdict(list)
-        frame_vects = defaultdict(list)
-        frame_velocities = defaultdict(list)
-        frame_xlo_str = frame_xhi_str = None
-        frame_ylo_str = frame_yhi_str = None
-        frame_zlo_str = frame_zhi_str = None
-        frame_xy_str = frame_xz_str = frame_yz_str = None
-        frame_natoms = -1
-        frame_timestep_str = ''
-        i_atomid = i_atomtype = i_molid = -1
-        i_x = i_y = i_z = i_xu = i_yu = i_zu = -1
-        i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
-
-        dump_column_names = []
-
-        #num_frames_in = -1
-        num_frames_out = 0
-        finished_reading_frame = False
-        read_last_frame = False
-
-        in_coord_file = sys.stdin
-        #in_coord_file = open('tmp_atom_coords.dat','r')
-
-        read_last_frame = False
-        while True:
-
-            line = '\n'
-            while (line != '') and (line.strip() == ''):
-                line = in_coord_file.readline()
-
-            if line == '':  # if EOF
-                break
-
-            #frame_vects = defaultdict(list)
-            frame_coords = defaultdict(list)
-            while line.strip() != '':
-                n_crds = len(frame_coords)
-                #sys.stdout.write("n_crds="+str(n_crds)+": \""+line.strip()+"\"\n")
-                frame_coords[frame_atom_order[n_crds]] = line.split()
-                #frame_vects[frame_atom_order[n_crds]] = ['0.0','0.0','0.0']
-                line = in_coord_file.readline()
-
-            # Check to see if there are any blank lines at this location in the file
-            # If there are, it means we are at a new "frame" (in the trajectory).
-            # Skip over any blank line(s) separating this frame from the next frame
-            # so that the next time we enter the loop, we are at the beginning
-            # of a new frame.
-            while (line != '') and (line.strip() == ''):
-                line = in_coord_file.readline()
-
-            # Parse the DATA file specified by the user
-            # and replace appropriate lines or fields with
-            # the corresponding text from the input file.
-            if misc_settings.multi:
-                out_file_name = data_settings.file_name + '.'\
-                    + str(num_frames_out)
-                sys.stderr.write('  (creating file \"' + out_file_name + '\")\n')
-                out_file = open(out_file_name, 'w')
-            else:
-                out_file = sys.stdout
-
-            WriteFrameToData(out_file,
-                             None,
-                             misc_settings,
-                             data_settings,
-                             None,
-                             frame_natoms,
-                             frame_coords,
-                             frame_coords_ixiyiz,
-                             frame_vects,
-                             frame_velocities,
-                             None,
-                             None,
-                             frame_xlo_str, frame_xhi_str,
-                             frame_ylo_str, frame_yhi_str,
-                             frame_zlo_str, frame_zhi_str,
-                             frame_xy_str, frame_xz_str, frame_yz_str)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/remove_duplicate_atoms.py b/tools/moltemplate/moltemplate/remove_duplicate_atoms.py
deleted file mode 100755
index fe07929870..0000000000
--- a/tools/moltemplate/moltemplate/remove_duplicate_atoms.py
+++ /dev/null
@@ -1,60 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Get rid of lines containing duplicate copies of the same atom in the "Atoms"
-   section of a LAMMPS data file.  Duplicate lines which occur later are
-   preserved and the earlier lines are erased.
-   The file is read from sys.stdin.  This program does not parse the entire
-   data file.  The text from the "Atoms" section of the LAMMPS file must
-   be extracted in advance before it is sent to this program.)
-
-"""
-
-import sys
-
-def main():
-    in_stream = sys.stdin
-    f = None
-    fname = None
-    if len(sys.argv) == 2:
-        fname = sys.argv[1]
-        f = open(fname, 'r')
-        in_stream = f
-
-    atom_ids_in_use = set([])
-
-    lines = in_stream.readlines()
-
-    # Start at the end of the file and read backwards.
-    # If duplicate lines exist, eliminate the ones that occur earlier in the file.
-    i = len(lines)
-    while i > 0:
-        i -= 1
-        line_orig = lines[i]
-        line = line_orig.rstrip('\n')
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-
-        tokens = line.strip().split()
-        if len(tokens) > 0:
-            atom_id = tokens[0]
-            if atom_id in atom_ids_in_use:
-                del lines[i]
-            else:
-                atom_ids_in_use.add(atom_id)
-        else:
-            del lines[i]
-
-
-    for line in lines:
-        sys.stdout.write(line)
-
-    if f != None:
-        f.close()
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/remove_duplicates_nbody.py b/tools/moltemplate/moltemplate/remove_duplicates_nbody.py
deleted file mode 100755
index 726c00777c..0000000000
--- a/tools/moltemplate/moltemplate/remove_duplicates_nbody.py
+++ /dev/null
@@ -1,58 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Get rid of lines containing duplicate bonded nbody interactions in the
-   corresponding section of a LAMMPS data file (such as bonds, angles,
-   dihedrals and impropers).  Duplicate lines which occur later are
-   preserved and the earlier lines are erased.
-   (This program reads from sys.stdin.  This program does not parse the entire
-    data file.  The text from the relevant section of the LAMMPS file should be
-   extracted in advance before it is sent to this program.)
-
-"""
-
-import sys
-
-def main():
-    in_stream = sys.stdin
-
-    if len(sys.argv) == 2:
-        n = int(sys.argv[1])
-    if (len(sys.argv) != 2) or (n < 1):
-        sys.stderr.write(
-            'Error (remove_duplicates_nbody.py): expected a positive integer argument.\n')
-        sys.exit(-1)
-
-    atom_ids_in_use = set([])
-
-    lines = in_stream.readlines()
-
-    # Start at the end of the file and read backwards.
-    # If duplicate lines exist, eliminate the ones that occur earlier in the file.
-    i = len(lines)
-    while i > 0:
-        i -= 1
-        line_orig = lines[i]
-        line = line_orig.rstrip('\n')
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-
-        tokens = line.strip().split()
-        if len(tokens) == 2 + n:
-            atom_ids = tuple(tokens[2:2 + n])
-            if atom_ids in atom_ids_in_use:
-                del lines[i]
-            else:
-                atom_ids_in_use.add(atom_ids)
-        elif len(tokens) == 0:
-            del lines[i]
-
-    for line in lines:
-        sys.stdout.write(line)
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/renumber_DATA_first_column.py b/tools/moltemplate/moltemplate/renumber_DATA_first_column.py
deleted file mode 100755
index ae99299271..0000000000
--- a/tools/moltemplate/moltemplate/renumber_DATA_first_column.py
+++ /dev/null
@@ -1,76 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   renumber the integers at the beginning of ever line in the file
-   to make sure these numbers are contiguous.
-   The file is read from sys.stdin.
-   This program does not parse an entire LAMMPS data file.
-   The text from the "Atoms" section
-    (or "Bonds", or "Angles", or "Dihedrals", or "Impropers" sections)
-   of the LAMMPS file must be extracted in advance.
-
-"""
-
-import sys
-from operator import itemgetter
-
-def main():
-    in_stream = sys.stdin
-    f = None
-    fname = None
-    if len(sys.argv) == 2:
-        fname = sys.argv[1]
-        f = open(fname, 'r')
-        in_stream = f
-
-
-    lines = in_stream.readlines()
-    column1_iorig_columnsAfter1 = []
-
-    # Start at the end of the file and read backwards.
-    # If duplicate lines exist, eliminate the ones that occur earlier in the file.
-    i = 0
-    while i < len(lines):
-        line_orig = lines[i]
-        line = line_orig.rstrip('\n')
-        comment = ''
-        if '#' in line_orig:
-            ic = line.find('#')
-            line = line_orig[:ic]
-            comment = ' ' + line_orig[ic:].rstrip('\n')
-
-        tokens = line.strip().split()
-        if len(tokens) > 0:
-            if str.isdigit(tokens[0]):
-                column1 = int(tokens[0])
-            else:
-                column1 = tokens[0]
-            column1_iorig_columnsAfter1.append(
-                [column1, i, ' '.join(tokens[1:]) + comment])
-        i += 1
-
-    # Sort the list of lines by the first number on each line
-
-    column1_iorig_columnsAfter1.sort(key=itemgetter(0))
-
-    # Change all of these numbers so that they are consecutive starting at 1
-    for i in range(0, len(column1_iorig_columnsAfter1)):
-        column1_iorig_columnsAfter1[i][0] = i + 1
-
-    # Sort the list of lines so they are back in the original order
-
-    column1_iorig_columnsAfter1.sort(key=itemgetter(1))
-
-    for i in range(0, len(column1_iorig_columnsAfter1)):
-        column1 = column1_iorig_columnsAfter1[i][0]
-        columnsAfter1 = column1_iorig_columnsAfter1[i][2]
-        sys.stdout.write(str(column1) + ' ' + columnsAfter1 + '\n')
-
-    if f != None:
-        f.close()
-
-    return
-
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh b/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh
deleted file mode 100755
index 5ffce30739..0000000000
--- a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh
+++ /dev/null
@@ -1,103 +0,0 @@
-#!/usr/bin/env bash
-
-  # cleanup_moltemplate.sh
-  # This script attempts to remove irrelevant information from LAMMPS 
-  # input scripts and data files (such as extra, unneeded atom types 
-  # and force field parameters).
-  #
-  # Unfortunately, the system.data and system.in.settings file which are
-  # created by moltemplate.sh often contain a lot of irrelevant information,
-  # such as definition of parameters for atom types defined in some force field
-  # file that the user is using, but not present in the system they are building
-  #
-  # In my experience, this extra information appears to be mostly harmless.
-  # (Loading this information does not seem to slow down LAMMPS significantly.)
-  # 
-  # However it can make visualization difficult in VMD.  (Technically, this
-  # extra information can take up megabytes of space in the system.data
-  # and system.in.settings files.  Additionally, when you run LAMMPS, an O(n^2)
-  # sized table is allocated to store the parameters for interactions between 
-  # every possible pair of atom types (n atom types), and this occupies
-  # significantly more memory if n is large.  For example, the "oplsaa.lt" file
-  # and "oplsaa.prm" (TINKER-format) file both define almost 1000 atom types.)
-  #
-  # Usage: Invoke this script with no arguments, from a directory
-  #        containing these files:
-  #          system.data, system.in.init, system.in.settings, system.in.charges
-  #        It will modify these files to remove unnecessary atoms and 
-  #        parameters.  (If your files have other names, you must rename 
-  #        them to match moltemplate file name conventions.)
-  #
-  # DO NOT USE THIS SCRIPT ON SIMULATIONS CONTAINING MANY-BODY PAIR STYLES,
-  # DREIDING-STYLE HYDROGEN BONDS, OR SIMS NEEDING NON-STANDARD AUXILIARY FILES.
-  # (This script relies on ltemplify.py and inherits its limitations.)
-
-  PATH_TO_DATA_FILE="."
-
-  pushd "$PATH_TO_DATA_FILE"
-
-  mkdir new_lt_file_TMP
-  cd new_lt_file_TMP
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.* ../system.data > system.lt
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # Extract the header of the data file, reverse the order, and read lines
-  # until you have 
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-
-  # oops. looks like we don't need this after all
-  #function _reverse_lines {
-  #    # The following function reverses the order of lines in a file:
-  #    # (Neither "tac", nor "tail -r" have cross-platform support.)
-  #    awk '{a[i++]=$0} END {for (j=i-1; j>=0;) print a[j--] }'
-  #}
-
-  echo "" >> system.lt
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  # Extract the periodic boundary box dimensions from the 
-  # end of the header section of the LAMMPS data file:
-  extract_lammps_data.py Header < ../system.data | awk '{if (($3=="xlo") && ($4=="xhi")) {xl=$0} if (($3=="ylo") && ($4=="yhi")) {yl=$0} if (($3=="zlo") && ($4=="zhi")) {zl=$0} if (($4=="xy") && ($5=="xz") && ($6=="yz")) {xtr=$0}} END{print xl; print yl; print zl; if (xtr!="") {print xtr}}' >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.settings files should
-  # be ready to run in LAMMPS.
-
-  # Special case: "set" commands
-  # Typically "set type" or "set atom" commands are used to assign atom charge
-  # If there is a "system.in.charges" file, then it contains these commands
-  # however the atom type numbers will be wrong, so we must rewrite it.
-  # Replace it with the corresponding commands from the system.in.settings
-  # (whose atom type numbers are correct)
-  if [ -f "../system.in.charges" ]; then
-    awk '{ if ((NF >= 5) && ($1 == "set") && ($4 == "charge")) print $0}' \
-        < system.in.settings > system.in.charges
-    # There is no need to remove these lines from "system.in.settings",
-    # (because there's no harm to invoke the "set" command twice)
-    # ...but if you want to do that, try using a command similar to:
-    #sed '/set type/,+1 d' < system.in.settings > system.in.settings.tmp
-    #mv -f system.in.settings.tmp system.in.settings
-  fi
-
-
-  # Now move the system.data and system.in.* files to their original location:
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Finally, delete all of the temporary files we generated
-  rm -rf new_lt_file_TMP
-  popd
-
diff --git a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh b/tools/moltemplate/moltemplate/scripts/emoltemplate.sh
deleted file mode 100755
index e72d2d9e29..0000000000
--- a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh
+++ /dev/null
@@ -1,1281 +0,0 @@
-#!/usr/bin/env bash
-# (note: Classic Bourne shell (#!/bin/sh) also worked at some point.)
-#
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://jensenlab.caltech.edu
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.txt)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-G_PROGRAM_NAME="emoltemplate.sh"
-G_VERSION="1.1.0"
-G_DATE="2018-6-26"
-
-echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
-echo "" >&2
-
-# Check for python:
-# I prefer python over python3 because python3 requires slightly
-# more memory.  Use regular python (ie 2.7) when available.
-
-if which python > /dev/null; then 
-    PYTHON_COMMAND='python'
-elif which python3 > /dev/null; then 
-    PYTHON_COMMAND='python3'
-else
-    echo "Error:  $G_PROGRAM_NAME requires python or python3" >&2
-    exit 1
-fi
-  
-
-# First, determine the directory in which the python scripts are located.
-# (such as ttree.py).  It could either be the directory where the script
-# file is located, OR it could be the parent of this directory.
-PY_SCR_DIR=`dirname "$0"`
-if [ ! -s "${PY_SCR_DIR}/ttree.py" ]; then
-    PY_SCR_DIR="$PY_SCR_DIR/.."
-fi
-
-
-MSG_BAD_INSTALL=$(cat <<EOF
-
-INSTALLATION ERROR:
-Follow the instructions in the "Installation" chapter of the emoltemplate manual
-(Note: You may need to log out and log in again before the changes take effect.)
-
-EOF
-)
-
-
-ERR_BAD_INSTALL()
-{
-  echo "$MSG_BAD_INSTALL" >&2
-  exit 1
-}
-
-
-ERR_INTERNAL()
-{
-  echo "    !!!!!!   Possible internal error  !!!!!!" >&2
-  echo "This could be a bug in emoltemplate." >&2
-  echo "Please report this error." >&2
-  echo "(And please include the last few lines of emoltemplate output preceeding this.)" >&2
-  echo "  Thank you." >&2
-  exit 100
-}
-
-
-MOLTEMPLATE_FILES_NEEDED=$(cat <<EOF
-ttree.py
-nbody_by_type.py
-nbody_fix_ttree_assignments.py
-nbody_reorder_atoms.py
-pdbsort.py
-remove_duplicate_atoms.py
-remove_duplicates_nbody.py
-renumber_DATA_first_column.py
-ttree_render.py
-EOF
-)
-
-
-# (I might add these files later: ettree_check.py, ettree_postprocess.py)
-
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-
-# command that invokes ettree.py
-TTREE_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree.py\""
-
-# command that invokes ettree_check.py
-TTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree_check.py\""
-
-# command that invokes ettree_postprocess.py
-TTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree_postprocess.py\""
-
-
-
-# What is the name of the .ET file we are reading?
-for LAST_ARG; do true; done
-# (I copied this code from a web page:
-# http://stackoverflow.com/questions/1853946/getting-the-last-argument-passed-to-a-shell-script)
-
-# Check to see if this string ends in .et or .ET
-# If so, then set the base name of the output files
-# to equal the base name of the .ET file being read.
-# (Being careful here.
-#  Sometimes the last argument is not the .et or .ET file.
-#  Sometimes that file appears earlier in the argument list.
-#  I want to supply a default value.)
-#
-#   Note, in bash you can use: 
-# if [ "${LAST_ARG/%.et/}" -neq "$LAST_ARG" ]; then
-#     OUT_FILE_BASE="${LAST_ARG/%.et/}"
-# But in the original bourn shell (sh), this does not work. 
-# Instead we use a hack involving basename and dirname:
-ETFILE="$LAST_ARG"
-ETFILE_DIR=`dirname "$ETFILE"`
-ETFILE_BASE=`basename "$ETFILE" .et`
-ETFILE_NO_EXT="${ETFILE_DIR}/${ETFILE_BASE}"
-OUT_FILE_BASE="system"
-if [ "$ETFILE_NO_EXT" != "$ETFILE" ]; then
-    OUT_FILE_BASE="$ETFILE_BASE"
-else
-    ETFILE_BASE=`basename "$LAST_ARG" .ET`
-    ETFILE_NO_EXT="${ETFILE_DIR}/${ETFILE_BASE}"
-    if [ "$ETFILE_NO_EXT" != "$ETFILE" ]; then
-	OUT_FILE_BASE="$ETFILE_BASE"
-    fi
-fi
-OUT_FILE_TCL="${OUT_FILE_BASE}.tcl"
-
-rm -f "$OUT_FILE_TCL"
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# -----------------------------------------------------------
-# If everything works, then running ttree usually 
-# generates the following files:
-#
-# Users of ettree typically generate the following files:
-# The variable below refer to file names generated by 
-# write() and write_once() commands in a ettree-file.
-# (I keep changing my mind what I want these names to be.)
-data_prefix="Data "
-data_prefix_no_space="Data"
-data_atoms="Data Atoms"
-data_bonds="Data Bonds"
-data_bond_list="Data Bond List"
-data_angles="Data Angles"
-data_dihedrals="Data Dihedrals"
-data_impropers="Data Impropers"
-data_bond_coeffs="Data Bond Coeffs"
-data_angle_coeffs="Data Angle Coeffs"
-data_dihedral_coeffs="Data Dihedral Coeffs"
-data_improper_coeffs="Data Improper Coeffs"
-data_pair_coeffs="Data Pair Coeffs"
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-data_bonds_by_type="Data Bonds By Type"
-data_angles_by_type="Data Angles By Type"
-data_dihedrals_by_type="Data Dihedrals By Type"
-data_impropers_by_type="Data Impropers By Type"
-
-# periodic boundary conditions
-data_boundary="Data Boundary"
-
-# ---------------------------------------------------------------
-# Note: The files above are fragments of a LAMMPS data file.
-# In addition, emoltemplate will probably also generate the following files:
-# (These files represent different sections of the LAMMPS input script.)
-# ---------------------------------------------------------------
-
-in_prefix="In "
-in_prefix_no_space="In"
-in_init="In Init"
-in_settings="In Settings"
-in_coords="In Coords"
-
-#     If present, the various "In " files contain commands which should be 
-#     included by the user in their LAMMPS input script. (This task is left
-#     to the user.) However, the "Data " files are processed and pasted together
-#     automatically in order to build a LAMMPS data file.
-# ---------------------------------------------------------------
-
-tmp_atom_coords="tmp_atom_coords.dat"  #<-temporary file for storing coordinates
-
-
-
-MOLTEMPLATE_TEMP_FILES=$(cat <<EOF
-*.template
-ttree_assignments.txt
-$tmp_atom_coords
-$data_atoms
-$data_bonds
-$data_bond_list
-$data_angles
-$data_dihedrals
-$data_impropers
-$data_bond_coeffs
-$data_angle_coeffs
-$data_dihedral_coeffs
-$data_improper_coeffs
-$data_pair_coeffs
-$data_bonds_by_type
-$data_angles_by_type
-$data_dihedrals_by_type
-$data_impropers_by_type
-$data_boundary
-$in_init
-$in_settings
-EOF
-)
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for f in $MOLTEMPLATE_TEMP_FILES; do
-    #echo "removing [$f]"
-    rm -f "$f"
-done
-IFS=$OIFS
-
-rm -rf output_ttree
-
-
-
-
-SYNTAX_MSG=$(cat <<EOF
-Syntax example: 
-Usage:
-
-emoltemplate.sh [-pdb/-xyz coord_file] \
-                [-a assignments.txt] file.lt
-
-Optional arguments:
-
--xyz xyz_file   An optional xyz_file argument can be supplied as an argument
-                following "-xyz". (This must come before all other arguments.)
-                This file should contain the atomic coordinates in xyz format.
-                (The atoms must appear in the same order in the data file.)
-
--pdb pdb_file   An optional pdb_file argument can be supplied as an argument
-                following "-pdb". (This must come before all other arguments.)
-
-                This should be a PDB file (with ATOM or HETATM records) with
-                the coordinates you wish to appear in the LAMMPS data file. 
-                (The atoms must appear in the same order in the data file.)
-
-                If the PDB file contains periodic boundary box information 
-                (ie., a "CRYST1" record), this information is also copied 
-                to the LAMMPS data file.  
-                (Support for triclinic cells is experimental as of 2012-2-13.
-                 Other molecular structure formats may be supported later.)
--a "@atom:x 1"
--a assignments.txt
-                The user can customize the numbers assigned to atom, bond,
-                angle, dihedral, and improper types or id numbers by using
-                   -a "VARIABLE_NAME VALUE"
-                for each variable you want to modify.  If there are many
-                variables you want to modify, you can save them in a file
-                (one variable per line).  For an example of the file format
-                run emoltemplat.sh once and search for a file named
-                "ttree_assignments.txt".  (This file is often located in
-                the "output_ttree/" directory.) Once assigned, the remaining
-                variables in the same category will be automatically assigned
-                to values which do not overlap with your chosen values.
--b assignments.txt
-                "-b" is similar to "-a". However, in this case, no attempt 
-                is made to assign exclusive (unique) values to each variable.
--nocheck
-               Normally emoltemplate.sh checks for common errors and typos and
-               halts if it thinks it has found one.  This forces the variables
-               and categories as well as write(file) and write_once(file) 
-               commands to obey standard naming conventions.  The "-nocheck"
-               argument bypasses these checks and eliminates these restrictions.
-               Note: this argument must appear first in the list, for example:
-               emoltemplate -nocheck -pdb f.pdb -a "$atom:res1/CA 1" system.lt
-EOF
-)
-
-# --- Periodic boundary box information (default) ---
-
-# We will determine these numbers later.
-TRICLINIC=""
-BOXSIZE_MINX=0.0
-BOXSIZE_MINY=0.0
-BOXSIZE_MINZ=0.0
-BOXSIZE_MAXX=""
-BOXSIZE_MAXY=""
-BOXSIZE_MAXZ=""
-BOXSIZE_XY=0.0
-BOXSIZE_XZ=0.0
-BOXSIZE_YZ=0.0
-
-
-
-if [ "$1" = "--help" ]; then 
-    echo "$SYNTAX_MSG" >&2
-    exit 0
-fi
-
-
-
-# --- Did the user specify a file containing atomic coordinates?
-
-rm -f "$tmp_atom_coords"
-
-# Optional files containing atom coordinates:
-PDB_FILE=""
-XYZ_FILE=""
-# REMOVE_DUPLICATE variables:
-# ...If true (default), then any duplicate entries in the lists of bonds
-# bonds, angles, dihedrals, or impropers in the LAMMPS DATA file
-# are removed, giving priority to the most recent entry in the list.
-# (This might not be necessary, but I want to be careful.)
-REMOVE_DUPLICATE_BONDS="true"
-REMOVE_DUPLICATE_ANGLES="true"
-REMOVE_DUPLICATE_DIHEDRALS="true"
-REMOVE_DUPLICATE_IMPROPERS="true"
-
-
-ARGC=0
-for A in "$@"; do
-    ARGC=$((ARGC+1))
-    eval ARGV${ARGC}=\"$A\"
-done
-
-TTREE_ARGS=""
-
-i=0
-while [ "$i" -lt "$ARGC" ]; do
-    i=$((i+1))
-    eval A=\${ARGV${i}}
-    if [ "$A" = "-nocheck" ]; then
-	# Disable syntax checking by undefining ETTREE_CHECK_COMMAND
-	unset ETTREE_CHECK_COMMAND
-    elif [ "$A" = "-overlay-bonds" ]; then
-	# In that case, do not remove duplicate bond interactions
-	unset REMOVE_DUPLICATE_BONDS
-    elif [ "$A" = "-overlay-angles" ]; then
-	# In that case, do not remove duplicate angle interactions
-	unset REMOVE_DUPLICATE_ANGLES
-    elif [ "$A" = "-overlay-dihedrals" ]; then
-	# In that case, do not remove duplicate dihedral interactions
-	unset REMOVE_DUPLICATE_DIHEDRALS
-    elif [ "$A" = "-overlay-impropers" ]; then
-	# In that case, do not remove duplicate improper interactions
-	unset REMOVE_DUPLICATE_IMPROPERS
-    elif [ "$A" = "-raw" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        RAW_FILE=$A
-        if [ ! -s "$RAW_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open RAW-file \"$RAW_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 8
-        fi
-        #echo "  (extracting coordinates from \"$RAW_FILE\")" >&2
-        awk '{if (NF==3) {print $0}}' < "$RAW_FILE" > "$tmp_atom_coords"
-    elif [ "$A" = "-xyz" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 2
-        fi
-	# "isnum(x)" returns 1 or 0 depending upon whether or not
-	# a string is numeric.
-	#http://rosettacode.org/wiki/Determine_if_a_string_is_numeric#AWK
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-	XYZ_FILE=$A
-        if [ ! -s "$XYZ_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open XYZ-file \"$XYZ_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 3
-        fi
-	#echo "  (extracting coordinates from \"$XYZ_FILE\")" >&2
-	awk 'function isnum(x){return(x==x+0)} BEGIN{targetframe=1;framecount=0} {if (isnum($0)) {framecount++} else{if (framecount==targetframe){  if (NF>0) { if ((NF==3) && isnum($1)) {print $1" "$2" "$3} else if ((NF==4) && isnum($2)) {print $2" "$3" "$4} }}}}' < "$XYZ_FILE" > "$tmp_atom_coords"
-
-    elif [ "$A" = "-pdb" ]; then 
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 2
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        PDB_FILE=$A
-        if [ ! -s "$PDB_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open PDB-file \"$PDB_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 3
-        fi
-	#echo "  (extracting coordinates from \"$PDB_FILE\")" >&2
-	if grep -q '^ATOM  \|^HETATM' "$PDB_FILE"; then
-            # Extract the coords from the "ATOM" records in the PDB file
-            pdbsort.py < "$PDB_FILE" | awk '/^ATOM  |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"
-        else
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: File \"$PDB_FILE\" is not a valid PDB file." >&2
-            exit 4
-        fi
-        # Now extract the periodic bounding-box informatio from the PDB file
-        # The CRYST1 records are described at:
-        # http://deposit.rcsb.org/adit/docs/pdb_atom_format.html
-	BOXSIZE_A=-1.0
-	BOXSIZE_B=-1.0
-	BOXSIZE_C=-1.0
-	ALPHA=" 90.00"  #Note: The space before the number in " 90.00" is intentional.
-	BETA=" 90.00"   #      Later we will check to see if the system is triclinic
-	GAMMA=" 90.00"  #      by comparing these strings for equality with " 90.00"
-        if grep -qF "CRYST1" "$PDB_FILE"; then
-            BOXSIZE_A=`awk '/CRYST1/{print substr($0,8,8)}' < "$PDB_FILE"`
-            BOXSIZE_B=`awk '/CRYST1/{print substr($0,17,8)}' < "$PDB_FILE"`
-            BOXSIZE_C=`awk '/CRYST1/{print substr($0,26,8)}' < "$PDB_FILE"`
-            ALPHA=`awk '/CRYST1/{print substr($0,35,6)}' < "$PDB_FILE"`
-            BETA=`awk '/CRYST1/{print substr($0,42,6)}' < "$PDB_FILE"`
-            GAMMA=`awk '/CRYST1/{print substr($0,49,6)}' < "$PDB_FILE"`
-        fi
-        if [ `echo "$ALPHA!=90.0"|bc` -eq 1 ] || [ `echo "$BETA!=90.0"|bc` -eq 1 ] || [ `echo "$GAMMA!=90.0"|bc` -eq 1 ]; then
-            # I transform the parameters from one format to the other by inverting
-            # the transformation formula from the LAMMPS documentation (which matches
-            # http://www.ccl.net/cca/documents/molecular-modeling/node4.html)
-            # Disclaimer:
-            # As of September 2012, I have not tested the code below. I think the
-            # equations are correct, but I don't know if their are special cases 
-            # that require the coordinates to be rotated or processed beforehand.
-            # This is an experimental feature.
-	    TRICLINIC="True"
-	    PI=3.1415926535897931
-	    BOXSIZE_X=$BOXSIZE_A
-	    BOXSIZE_Y=`awk "BEGIN{print $BOXSIZE_B*sin($GAMMA*$PI/180.0)}"`
-	    BOXSIZE_XY=`awk "BEGIN{print $BOXSIZE_B*cos($GAMMA*$PI/180.0)}"`
-	    BOXSIZE_XZ=`awk "BEGIN{print $BOXSIZE_C*cos($BETA*$PI/180.0)}"`
-	    BOXSIZE_YZ=`awk "BEGIN{ca=cos($ALPHA*$PI/180.0); cb=cos($BETA*$PI/180.0); cg=cos($GAMMA*$PI/180.0); sg=sin($GAMMA*$PI/180.0); c=$BOXSIZE_C; print c*(ca-(cg*cb))/sg}"`
-	    BOXSIZE_Z=`awk "BEGIN{print sqrt(($BOXSIZE_C**2)-(($BOXSIZE_XZ**2)+($BOXSIZE_YZ**2)))}"`
-        else
-	    BOXSIZE_X=$BOXSIZE_A
-	    BOXSIZE_Y=$BOXSIZE_B
-	    BOXSIZE_Z=$BOXSIZE_C
-	    BOXSIZE_XY=0.0
-	    BOXSIZE_XZ=0.0
-	    BOXSIZE_YZ=0.0
-	fi
-	BOXSIZE_MINX=0.0
-	BOXSIZE_MINY=0.0
-	BOXSIZE_MINZ=0.0
-	BOXSIZE_MAXX=$BOXSIZE_X
-	BOXSIZE_MAXY=$BOXSIZE_Y
-	BOXSIZE_MAXZ=$BOXSIZE_Z
-
-    #else:  If the arguments are not understood in this script, then
-    #       pass them on to "ettree.py"
-    elif [ "$i" -lt "$ARGC" ]; then
-	if [ -z "$TTREE_ARGS" ]; then
-	    TTREE_ARGS="\"$A\""
-        else
-            TTREE_ARGS="${TTREE_ARGS} \"$A\""
-        fi
-    fi
-done
-
-
-
-
-
-# --------------------------------------------------------------------
-# --- Now run ttree/ettree to generate the file fragments we need. ---
-# ------  (Afterwards, we will paste these fragments together.)  -----
-# --------------------------------------------------------------------
-
-
-# COMMENTING OUT.  NO ERROR CHECKING YET (-Andrew 2012-10-11)
-#
-# If checking is not disabled, then first check for common spelling errors.
-#
-#if [ -n "$TTREE_CHECK_COMMAND" ]; then
-#    #if ! "$TTREE_CHECK_COMMAND" "$TTREE_FILE"; then
-#    if ! eval $TTREE_CHECK_COMMAND $TTREE_ARGS; then
-#        exit 1
-#    fi
-#fi
-
-
-#   --- Run ttree. ---
-#
-# 3, 2, 1, ...
-
-if ! eval "$TTREE_COMMAND" $TTREE_ARGS "$ETFILE"; then
-    exit 1
-fi
-
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-# > Traceback (most recent call last):
-# >   File "./ttree.py", line...
-#            .-.
-#           (0.0)
-#         '=.|m|.='
-#         .='`"``=.
-#
-# Hopefully this does not happen.
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-
-
-
-# Attempt to remove any the DOS return-cairrage characters
-# from inside the standard LAMMPS files generated by the user:
-# (Users are free to put whatever weird characters they want in other
-#  (custom) auxilliary files.  But not in the standard LAMMPS files.)
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for file in $MOLTEMPLATE_TEMP_FILES; do
-    if [ -e "$file" ]; then
-        #dos2unix < "$file" > "$file.dos2unix"
-        tr -d '\r' < "$file" > "$file.dos2unix"
-        rm -f "$file" >/dev/null 2>&1 || true
-	mv -f "$file.dos2unix" "$file"
-    fi
-done
-IFS=$OIFS
-
-
-
-# ---------------- Interactions By Type -----------------
-# At the time of writing, bonded-interactions-by-atom-type were not 
-# understood by ESPresSo.  These features require auxilliary python scripts.
-# These data sections must be processed before everything else (because
-# they effect the other data sections, and the ttree_assignments.txt file.)
-# -------------------------------------------------------
-
-if [ -s "${data_bond_list}.template" ]; then
-
-    if [ ! -s "$data_bonds_by_type" ]; then
-        echo "Error: You have a \"Data Bond List\", section somewhere\n"
-        echo "       without a \"Data Bonds By Type\" section to support it.\n"
-        echo "       (Did you mean to use \"Data Bonds\" instead?)\n"
-        echo "Details:"
-        echo "       Unlike the \"Data Bonds\" section, the \"Data Bond List\" section\n"
-        echo "       allows the user to omit the bond types.  Instead emoltemplate attempts\n"
-        echo "       to infer the type of bond by considering the pair of atom types.\n"
-        echo "       However you must define a \"Data Bonds By Type\" section\n"
-        echo "       to make this feature work (or use \"Data Bonds\" instead).\n"
-
-        exit 15
-    fi
-
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
-        < "${data_atoms}.template" \
-        > "${data_atoms}.template.minimal"; then
-	exit 4
-    fi
-
-    # Note: The 3 lines above are usually equivalent to:
-    #awk '{print $2" "$8}' \
-    #    < "${data_atoms}.template" \
-    #    > "${data_atoms}.template.minimal"
-    awk '{print NR" "$1" "$2}' \
-        < "${data_bond_list}.template" \
-        > "${data_bond_list}.template.minimal"
-
-    echo "Looking up bond types according to atom type" >&2
-    #-- Generate a file containing bondid bondtype atomid1 atomid2 --
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/bonds_by_type.py" \
-            -atom-style "id type" \
-            -atoms "${data_atoms}.template.minimal" \
-            -bond-list "${data_bond_list}.template.minimal" \
-            -bondsbytype "${data_bonds_by_type}.template" \
-            -prefix '$/bond:b_bytype' > gen_bonds.template.minimal.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-    rm "${data_atoms}.template.minimal"
-    rm "${data_bond_list}.template.minimal"
-
-    awk '{print "part "$3" bond "$2" "$4}' \
-        < gen_bonds.template.minimal.tmp  \
-        > gen_bonds.template.tmp
-
-    # ---- cleanup: ----
-    # ---- Create or re-build the "${data_bonds}.template" file ----
-    # Instert these lines into the "${data_bonds}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_bonds.template.tmp new_bonds.template.tmp
-    if [ -s "${data_bonds}.template" ]; then
-        # Then append existing "Bonds" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_bonds}.template" >> new_bonds.template.tmp 
-    fi
-    mv -f new_bonds.template.tmp "${data_bonds}.template"
-
-    #  ------  THE NEXT STEP IS NOT CURRENTLY NEEDED ------
-    # All of the $bond variables have already been created, they just lack types
-    # However we will need to do this if the user wants to omits the bond-ids.
-    # In case I plan to allow the user to omit bond-ids, I leave this code here.
-    #
-    #echo "(Repairing ttree_assignments.txt file after bonds added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt 
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/bond' gen_bonds.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-    #
-    #echo "(Rendering ttree_assignments.tmp file after bonds added.)" >&2
-    #mv -f ttree_assignments.tmp ttree_assignments.txt
-    #  ----------------------------------------------------
-
-
-
-    # ---- Re-build (render) the "$data_bonds" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "${data_bonds}.template" \
-           > "$data_bonds"; then
-        exit 6
-    fi
-
-    echo "" >&2
-
-    rm -f gen_bonds.template*.tmp new_bonds.template*.tmp 
-fi
-
-
-
-
-
-
-
-for FILE in "$data_angles_by_type"*.template; do
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when 
-                # 1) There are no bonds in your system
-                # 2) "$data_angles_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 3-body angle interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Angles By Type (gaff_angle.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_angle.py"
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Angles.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #    echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
-	#    echo "       It should be located in this directory:\n" >&2
-        #    echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
-        #    exit 4
-        #fi
-    fi
-
-    #-- Generate a file containing the list of interactions on separate lines --
-
-    # The first step is to strip out the espresso-specific junk from each
-    # section so we end up with a simple multi-column file containing only 
-    # the symbols we care about (which identify atom ids, atom and bond types)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
-        < "${data_atoms}.template" \
-        > "${data_atoms}.template.minimal"; then
-	exit 4
-    fi
-    # Note: The 3 lines above are usually equivalent to:
-    #awk '{print $2" "$8}' \
-    #    < "${data_atoms}.template" \
-    #    > "${data_atoms}.template.minimal"
-    awk '{print NR" "$4" "$2" "$5}' \
-        < "${data_bonds}.template" \
-        > "${data_bonds}.template.minimal"
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Angles" \
-            -sectionbytype "Angles By Type" \
-            -atom-style "id type" \
-            -atoms "${data_atoms}.template.minimal" \
-            -bonds "${data_bonds}.template.minimal" \
-            -nbodybytype "${FILE}" \
-            -prefix '$/bond:a_bytype' > gen_angles.template.minimal.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-
-    # Then put the espresso-specific syntax back in:
-    awk '{print "part "$4" bond "$2" "$3" "$5}' \
-        < gen_angles.template.minimal.tmp  \
-        > gen_angles.template.tmp
-    # (See this section from the espresso manual "5.5. Bond-angle interactions")
-
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_angles}.template" file ----
-    # Instert these lines into the "${data_angles}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_angles.template.tmp new_angles.template.tmp
-    if [ -s "${data_angles}.template" ]; then
-        # Then append existing "Angles" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_angles}.template" >> new_angles.template.tmp 
-    fi
-    mv -f new_angles.template.tmp "${data_angles}.template"
-
-    ###  THE FOLLOWING STEPS ARE NOT NEEDED  ###
-    # (Espresso does not ask us to supply unique ID numbers for each
-    #  bonded interaction, so we don't generate counter-variables for
-    #  them, and we don't need to update the ttree_assignments.txt file.)
-    ###  COMMENTING OUT OLD LAMMPS-SPECIFIC CODE ###
-    #echo "(Repairing ttree_assignments.txt file after angles added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt 
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/angle' gen_angles.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-
-    echo "(Rendering \"$data_angles\" section after angles added.)" >&2
-    
-    # ---- Re-build (render) the "$data_angles" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format)
-    
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "$data_angles.template" \
-           > "$data_angles"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    rm -f gen_angles.template*.tmp new_angles.template*.tmp 
-done
-
-
-
-
-
-
-for FILE in "$data_dihedrals_by_type"*.template; do
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when 
-                # 1) There are no bonds in your system
-                # 2) "$data_dihedrals_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 4-body dihedral interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Dihedrals By Type (gaff_dih.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_dih.py"
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #    echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
-	#    echo "       It should be located in this directory:\n" >&2
-        #    echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
-        #    exit 4
-        #fi
-    fi
-
-    #-- Generate a file containing the list of interactions on separate lines --
-
-    # The first step is to strip out the espresso-specific junk from each
-    # section so we end up with a simple multi-column file containing only 
-    # the symbols we care about (which identify atom ids, atom and bond types)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
-        < "${data_atoms}.template" \
-        > "${data_atoms}.template.minimal"; then
-	exit 4
-    fi
-    # Note: The 3 lines above are usually equivalent to:
-    #awk '{print $2" "$8}' \
-    #    < "${data_atoms}.template" \
-    #    > "${data_atoms}.template.minimal"
-    awk '{print NR" "$4" "$2" "$5}' \
-        < "${data_bonds}.template" \
-        > "${data_bonds}.template.minimal"
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Dihedrals" \
-            -sectionbytype "Dihedrals By Type" \
-            -atom-style "id type" \
-            -atoms "${data_atoms}.template.minimal" \
-            -bonds "${data_bonds}.template.minimal" \
-            -nbodybytype "${FILE}" \
-            -prefix '$/bond:d_bytype' > gen_dihedrals.template.minimal.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-
-    # Then put the espresso-specific syntax back in:
-    awk '{print "part "$4" bond "$2" "$3" "$5" "$6}' \
-        < gen_dihedrals.template.minimal.tmp  \
-        > gen_dihedrals.template.tmp
-    # (See this section from the espresso manual "5.6. Dihedral interactions")
-
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_dihedrals}.template" file ----
-    # Instert these lines into the "${data_dihedrals}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_dihedrals.template.tmp new_dihedrals.template.tmp
-    if [ -s "${data_dihedrals}.template" ]; then
-        # Then append existing "Dihedrals" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_dihedrals}.template" >> new_dihedrals.template.tmp 
-    fi
-    mv -f new_dihedrals.template.tmp "${data_dihedrals}.template"
-
-    ###  THE FOLLOWING STEPS ARE NOT NEEDED  ###
-    # (Espresso does not ask us to supply unique ID numbers for each
-    #  bonded interaction, so we don't generate counter-variables for
-    #  them, and we don't need to update the ttree_assignments.txt file.)
-    ###  COMMENTING OUT OLD LAMMPS-SPECIFIC CODE ###
-    #echo "(Repairing ttree_assignments.txt file after dihedrals added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt 
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/dihedral' gen_dihedrals.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-
-    echo "(Rendering \"$data_dihedrals\" section after dihedrals added.)" >&2
-    
-    # ---- Re-build (render) the "$data_dihedrals" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format)
-    
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "$data_dihedrals.template" \
-           > "$data_dihedrals"; then
-        exit 6
-    fi
-    echo "" >&2
-    
-    rm -f gen_dihedrals.template*.tmp new_dihedrals.template*.tmp 
-done
-
-
-
-
-
-
-
-
-
-for FILE in "$data_impropers_by_type"*.template; do
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when 
-                # 1) There are no bonds in your system
-                # 2) "$data_impropers_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 4-body improper interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Impropers By Type (gaff_dih.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_dih.py"
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Impropers.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #    echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
-	#    echo "       It should be located in this directory:\n" >&2
-        #    echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
-        #    exit 4
-        #fi
-    fi
-
-    #-- Generate a file containing the list of interactions on separate lines --
-
-    # The first step is to strip out the espresso-specific junk from each
-    # section so we end up with a simple multi-column file containing only 
-    # the symbols we care about (which identify atom ids, atom and bond types)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
-        < "${data_atoms}.template" \
-        > "${data_atoms}.template.minimal"; then
-	exit 4
-    fi
-    # Note: The 3 lines above are usually equivalent to:
-    #awk '{print $2" "$8}' \
-    #    < "${data_atoms}.template" \
-    #    > "${data_atoms}.template.minimal"
-    awk '{print NR" "$4" "$2" "$5}' \
-        < "${data_bonds}.template" \
-        > "${data_bonds}.template.minimal"
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Impropers" \
-            -sectionbytype "Impropers By Type" \
-            -atom-style "id type" \
-            -atoms "${data_atoms}.template.minimal" \
-            -bonds "${data_bonds}.template.minimal" \
-            -nbodybytype "${FILE}" \
-            -prefix '$/bond:i_bytype' > gen_impropers.template.minimal.tmp; then
-        exit 4
-
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-
-    # Then put the espresso-specific syntax back in:
-    awk '{print "part "$4" bond "$2" "$3" "$5" "$6}' \
-        < gen_impropers.template.minimal.tmp  \
-        > gen_impropers.template.tmp
-    # (See this section from the espresso manual "5.6. Improper interactions")
-
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_impropers}.template" file ----
-    # Instert these lines into the "${data_impropers}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_impropers.template.tmp new_impropers.template.tmp
-    if [ -s "${data_impropers}.template" ]; then
-        # Then append existing "Impropers" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_impropers}.template" >> new_impropers.template.tmp 
-    fi
-    mv -f new_impropers.template.tmp "${data_impropers}.template"
-
-
-    ###  THE FOLLOWING STEPS ARE NOT NEEDED  ###
-    # (Espresso does not ask us to supply unique ID numbers for each
-    #  bonded interaction, so we don't generate counter-variables for
-    #  them, and we don't need to update the ttree_assignments.txt file.)
-    ###  COMMENTING OUT OLD LAMMPS-SPECIFIC CODE ###
-    #echo "(Repairing ttree_assignments.txt file after impropers added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt 
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/improper' gen_impropers.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-    
-    echo "(Rendering \"$data_impropers\" section after impropers added.)" >&2
-
-    # ---- Re-build (render) the "$data_impropers" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format)
-    
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "$data_impropers.template" \
-           > "$data_impropers"; then
-        exit 6
-    fi
-    echo "" >&2
-    
-    rm -f gen_impropers.template*.tmp new_impropers.template*.tmp 
-done
-
-
-
-
-
-
-
-
-
-
-
-#NATOMTYPES=`awk '/^@\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLETYPES=`awk '/^@\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALTYPES=`awk '/^@\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERTYPES=`awk '/^@\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLETYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-
-#echo "  (debug msg: NATOMTYPES=$NATOMTYPES)"  >&2
-#echo "  (debug msg: NBONDTYPES=$NBONDTYPES)"  >&2
-#echo "  (debug msg: NANGLETYPES=$NANGLETYPES)"  >&2
-#echo "  (debug msg: NDIHEDRALTYPES=$NDIHEDRALTYPES)"  >&2
-#echo "  (debug msg: NIMPROPERTYPES=$NIMPROPERTYPES)"  >&2
-
-#NATOMS=`awk '/^\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLES=`awk '/^\$\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALS=`awk '/^\$\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERS=`awk '/^\$\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLES=`awk '/^\$\/bond:a_/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALS=`awk '/^\$\/bond:d_/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERS=`awk '/^\$\/bond:i_/{n++}END{print n}' < ttree_assignments.txt`
-
-#echo "  (debug msg: NATOMS=$NATOMS)"  >&2
-#echo "  (debug msg: NBONDS=$NBONDS)"  >&2
-#echo "  (debug msg: NANGLES=$NANGLES)"  >&2
-#echo "  (debug msg: NDIHEDRALS=$NDIHEDRALS)"  >&2
-#echo "  (debug msg: NIMPROPERS=$NIMPROPERS)"  >&2
-
-
-
-if [ -s "$in_init" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# initial settings:" >> "$OUT_FILE_TCL"
-    cat "$in_init" >> "$OUT_FILE_TCL"
-fi
-
-
-
-
-# --- PERIODIC BOUNDARY CONDITIONS ---
-
-# Note: If there is a "$data_boundary" file present, it overrides any settings
-#       which may have been stored in a pdb file or other external file.
-
-if [ -s "$data_boundary" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# periodic boundary conditions:" >> "$OUT_FILE_TCL"
-    cat "$data_boundary" >> "$OUT_FILE_TCL"
-
-elif [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ] || [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ] || [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
-
-    #echo "Periodic boundary conditions unspecified. Attempting to generate automatically." >&2
-
-    # By default, disable triclinic
-    BOXSIZE_XY=""
-    BOXSIZE_XZ=""
-    BOXSIZE_YZ=""
-    TRICLINIC=""
-
-    if [ -s "$tmp_atom_coords" ]; then
-        # Estimate the minimimum, maximum x,y,z values
-        # from the coordinate data.
-
-	MINMAX_BOUNDS=`awk 'BEGIN{first=1}{if (NF>=3){x=$1; y=$2; z=$3; if (first) {first=0; xmin=x; xmax=x; ymin=y; ymax=y; zmin=z; zmax=z;} else {if (x<xmin) xmin=x; if (x>xmax) xmax=x; if (y<ymin) ymin=y; if (y>ymax) ymax=y; if (z<zmin) zmin=z; if (z>zmax) zmax=z;}}} END{print xmin" "xmax" "ymin" "ymax" "zmin" "zmax;}' < "$tmp_atom_coords"`
-
-        # ...and add a narrow margin (10%) around the boundaries:
-	BOXSIZE_MINX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $1-0.0*margin*width}"`
-	BOXSIZE_MAXX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $2+1.0*margin*width}"`
-	BOXSIZE_MINY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $3-0.0*margin*width}"`
-	BOXSIZE_MAXY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $4+1.0*margin*width}"`
-	BOXSIZE_MINZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $5-0.0*margin*width}"`
-	BOXSIZE_MAXZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $6+1.0*margin*width}"`
-    else
-        # By default, choose some reasonably large box:
-	BOXSIZE_MINX="0.0"
-	BOXSIZE_MAXX="100.0"
-	BOXSIZE_MINY="0.0"
-	BOXSIZE_MAXY="100.0"
-	BOXSIZE_MINZ="0.0"
-	BOXSIZE_MAXZ="100.0"
-	# ...and print message scolding the user for being lazy
-	#echo "----------------------------------------------------------------------" >&2
-        #echo "---- Warning: Unable to determine periodic boundary conditions.   ----" >&2
-	#echo "----          This is probably okay.                              ----" >&2
-	#echo "----------------------------------------------------------------------" >&2
-    fi
-
-elif [ -n $TRICLINIC ]; then
-    echo "setmd box $BOXSIZE_MAXX $BOXSIZE_MAXY $BOXSIZE_MAXZ" >> "$OUT_FILE_TCL"
-    echo "setmd periodic 1 1 1" >> "$OUT_FILE_TCL"
-else
-    # Otherwise, this is a triclinic (non orthoganal) crystal basis.
-    echo "Error: Triclinic boundary conditions are not yet supported." >&2
-    echo "       (If you are reading a PDB file with periodic-boundary" >&2
-    echo "        information, such as a CRYST1 record, then either" >&2
-    echo "        delete that line from the PDB file, or change the" >&2
-    echo "        three angles to 90.000 degress.)" >&2
-    exit 7
-fi
-echo "" >> "$OUT_FILE_TCL"
-
-
-if [ -s "$data_pair_coeffs" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# non-bonded force-field parameters:" >> "$OUT_FILE_TCL"
-    cat "$data_pair_coeffs" >> "$OUT_FILE_TCL"
-fi
-
-
-if [ -s "$data_bond_coeffs" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 2-body bonded force-field parameters:" >> "$OUT_FILE_TCL"
-    cat "$data_bond_coeffs" >> "$OUT_FILE_TCL"
-#else
-#    if [ -n "$NBONDTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q bond_coeff "$in_settings") ); then
-#	echo "WARNING: no bond coeff have been set!" >&2
-#    fi
-fi
-
-
-if [ -s "$data_angle_coeffs" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 3-body angle force-field parameters:" >> "$OUT_FILE_TCL"
-    cat "$data_angle_coeffs" >> "$OUT_FILE_TCL"
-#else
-#    if [ -n "$NANGLETYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q angle_coeff "$in_settings") ); then
-#	echo "WARNING: no angle coeff have been set!" >&2
-#    fi
-fi
-
-
-if [ -s "$data_dihedral_coeffs" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 4-body dihedral force-field parameters:" >> "$OUT_FILE_TCL"
-    cat "$data_dihedral_coeffs" >> "$OUT_FILE_TCL"
-#else
-#    if [ -n "$NDIHEDRALTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q dihedral_coeff "$in_settings") ); then
-#	echo "WARNING: no dihedral coeffs have been set!" >&2
-#    fi
-fi
-
-
-if [ -s "$data_improper_coeffs" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 4-body improper force-field parameters:" >> "$OUT_FILE_TCL"
-    cat "$data_improper_coeffs" >> "$OUT_FILE_TCL"
-#else
-#    if [ -n "$NIMPROPERTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q improper_coeff "$in_settings") ); then
-#	echo "WARNING: no improper coeffs have been set!" >&2
-#    fi
-fi
-
-
-if [ -s "$in_settings" ]; then
-    echo "# force field parameters / run settings:" >> "$OUT_FILE_TCL"
-    cat "$in_settings" >> "$OUT_FILE_TCL"
-fi
-
-
-if [ -s "$data_atoms" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# atom list:" >> "$OUT_FILE_TCL"
-    cat "$data_atoms" >> "$OUT_FILE_TCL"
-fi
-
-if [ -s "$tmp_atom_coords" ]; then
-    rm -f "$OUT_FILE_COORDS"
-    awk 'BEGIN{natom=0} {if (NF>=3) {print "part " natom " pos " $1 " " $2 " " $3; natom++}}' < "$tmp_atom_coords" >> "$OUT_FILE_TCL"
-    NATOMS=`awk '/^\\\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-    NATOMCRDS=`awk '{if (NF>=3) natom+=1} END{print(natom)}' < "$tmp_atom_coords"`
-    if [ $NATOMS -ne $NATOMCRDS ]; then 
-        echo "Error: Number of atoms in coordinate file provided by user ($NATOMCRDS)" >&2
-	echo "does not match the number of atoms generated in ttree file ($NATOMS)" >&2
-        exit 6
-    fi
-fi
-
-if [ -s "$data_bonds" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# bonds:" >> "$OUT_FILE_TCL"
-    cat "$data_bonds" >> "$OUT_FILE_TCL"
-fi
-
-if [ -s "$data_angles" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 3-body angle interactions:" >> "$OUT_FILE_TCL"
-    cat "$data_angles" >> "$OUT_FILE_TCL"
-fi
-
-if [ -s "$data_dihedrals" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 4-body dihedral interactions:" >> "$OUT_FILE_TCL"
-    cat "$data_dihedrals" >> "$OUT_FILE_TCL"
-fi
-
-if [ -s "$data_impropers" ]; then
-    echo "" >> "$OUT_FILE_TCL"
-    echo "# 4-body improper interactions:" >> "$OUT_FILE_TCL"
-    cat "$data_impropers" >> "$OUT_FILE_TCL"
-fi
-
-
-# ############## CLEAN UP ################
-
-# A lot of files have been created along the way. 
-# However only a few of them are actually useful. 
-#
-# Optional: clean up some non-essential temporary 
-#           files created by running ttree
-# We move the non-essential files into a different directory
-# (but we don't delete them).
-
-if [ ! -d output_ttree ]; then
-    mkdir output_ttree
-fi
-
-rm -f "${data_atoms}.template.minimal" "${data_bonds}.template.minimal"
-
-# Move temporary files into the "output_ttree/" directory:
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for file in $MOLTEMPLATE_TEMP_FILES; do
-    #echo "file=\"$file\""
-    rm -f "output_ttree/$file" >/dev/null 2>&1 || true
-    mv "$file" output_ttree/ >/dev/null 2>&1 || true
-done
-IFS=$OIFS
diff --git a/tools/moltemplate/moltemplate/scripts/moltemplate.sh b/tools/moltemplate/moltemplate/scripts/moltemplate.sh
deleted file mode 100755
index 5e7fd2321c..0000000000
--- a/tools/moltemplate/moltemplate/scripts/moltemplate.sh
+++ /dev/null
@@ -1,2357 +0,0 @@
-#!/usr/bin/env bash
-# (note: Classic Bourne shell (#!/bin/sh) also worked at some point.)
-#
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.txt)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-G_PROGRAM_NAME="moltemplate.sh"
-G_VERSION="2.8.6"
-G_DATE="2018-6-27"
-
-echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
-echo "" >&2
-
-# Check for python:
-# I prefer python over python3 because python3 requires slightly
-# more memory.  Use regular python (ie 2.7) when available.
-
-if which python > /dev/null; then
-    PYTHON_COMMAND='python'
-elif which python3 > /dev/null; then
-    PYTHON_COMMAND='python3'
-else
-    echo "Error:  $G_PROGRAM_NAME requires python or python3" >&2
-    exit 1
-fi
-
-
-# First, determine the directory in which the python scripts are located.
-# (such as ttree.py).  It could either be the directory where the script
-# file is located, OR it could be the parent of this directory.
-PY_SCR_DIR=`dirname "$0"`
-if [ ! -s "${PY_SCR_DIR}/ttree.py" ]; then
-    PY_SCR_DIR="$PY_SCR_DIR/.."
-fi
-
-
-MSG_BAD_INSTALL=$(cat <<EOF
-
-INSTALLATION ERROR:
-Follow the instructions in the "Installation" chapter of the moltemplate manual.
-(Note: You may need to log out and log in again before the changes take effect.)
-
-EOF
-)
-
-
-ERR_BAD_INSTALL()
-{
-  echo "$MSG_BAD_INSTALL" >&2
-  exit 1
-}
-
-
-ERR_INTERNAL()
-{
-  echo "    !!!!!!   Possible internal error  !!!!!!" >&2
-  echo "This could be a bug in moltemplate." >&2
-  echo "Please report this error." >&2
-  echo "(And please include the last few lines of moltemplate output preceeding this.)" >&2
-  echo "  Thank you." >&2
-  exit 100
-}
-
-
-MOLTEMPLATE_FILES_NEEDED=$(cat <<EOF
-ttree.py
-lttree.py
-lttree_check.py
-lttree_postprocess.py
-nbody_by_type.py
-nbody_fix_ttree_assignments.py
-nbody_reorder_atoms.py
-pdbsort.py
-postprocess_input_script.py
-remove_duplicate_atoms.py
-remove_duplicates_nbody.py
-renumber_DATA_first_column.py
-ttree_render.py
-dump2data.py
-raw2data.py
-EOF
-)
-
-
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-
-for f in $MOLTEMPLATE_FILES_NEEDED; do
-    if [ ! -s "${PY_SCR_DIR}/$f" ]; then
-        echo "Error: Missing file \"${PY_SCR_DIR}/$f\"" >&2
-        ERR_BAD_INSTALL
-    fi
-done
-IFS=$OIFS
-
-# command that invokes lttree.py
-LTTREE_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/lttree.py\""
-
-# command that invokes lttree_check.py
-LTTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/lttree_check.py\""
-
-# command that invokes lttree_postprocess.py
-LTTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/lttree_postprocess.py\""
-
-
-# -----------------------------------------------------------
-# If everything worked, then running ttree usually
-# generates the following files:
-#
-# Users of lttree typically generate the following files:
-# The variable below refer to file names generated by
-# write() and write_once() commands in a lttree-file.
-# (I keep changing my mind what I want these names to be.)
-data_prefix="Data "
-data_prefix_no_space="Data"
-data_header="Data Header"
-data_atoms="Data Atoms"
-data_masses="Data Masses"
-data_velocities="Data Velocities"
-data_bonds="Data Bonds"
-data_bond_list="Data Bond List"
-data_bonds_atomid_atomid="Data Bonds AtomId AtomId"
-data_angles="Data Angles"
-data_dihedrals="Data Dihedrals"
-data_impropers="Data Impropers"
-data_bond_coeffs="Data Bond Coeffs"
-data_angle_coeffs="Data Angle Coeffs"
-data_dihedral_coeffs="Data Dihedral Coeffs"
-data_improper_coeffs="Data Improper Coeffs"
-data_pair_coeffs="Data Pair Coeffs"
-data_pairij_coeffs="Data PairIJ Coeffs"
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-data_charge_by_bond="Data Charge By Bond"
-data_bonds_by_type="Data Bonds By Type"
-data_angles_by_type="Data Angles By Type"
-data_dihedrals_by_type="Data Dihedrals By Type"
-data_impropers_by_type="Data Impropers By Type"
-
-# class2 data sections
-data_bondbond_coeffs="Data BondBond Coeffs"
-data_bondangle_coeffs="Data BondAngle Coeffs"
-data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
-data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
-data_angletorsion_coeffs="Data AngleTorsion Coeffs"
-data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
-data_bondbond13_coeffs="Data BondBond13 Coeffs"
-data_angleangle_coeffs="Data AngleAngle Coeffs"
-
-# sections for non-point-like particles:
-data_ellipsoids="Data Ellipsoids"
-data_lines="Data Lines"
-data_triangles="Data Triangles"
-
-# periodic boundary conditions
-data_boundary="Data Boundary"
-# (for backward compatibility), an older version of this file was named:
-data_pbc="Data PBC"
-
-# ---------------------------------------------------------------
-# Note: The files above are fragments of a LAMMPS data file.
-# In addition, moltemplate will probably also generate the following files:
-# (These files represent different sections of the LAMMPS input script.)
-# ---------------------------------------------------------------
-
-in_prefix="In "
-in_prefix_no_space="In"
-in_init="In Init"
-in_settings="In Settings"
-in_coords="In Coords"
-in_charges="In Charges"
-
-#     If present, the various "In " files contain commands which should be
-#     included by the user in their LAMMPS input script. (This task is left
-#     to the user.) However, the "Data " files are processed and pasted together
-#     automatically in order to build a LAMMPS data file.
-# ---------------------------------------------------------------
-
-tmp_atom_coords="tmp_atom_coords.dat"  #<-temporary file for storing coordinates
-
-
-
-MOLTEMPLATE_TEMP_FILES=$(cat <<EOF
-*.template
-ttree_assignments.txt
-$tmp_atom_coords
-$data_masses
-$data_pair_coeffs
-$data_pairij_coeffs
-$data_bond_coeffs
-$data_angle_coeffs
-$data_dihedral_coeffs
-$data_improper_coeffs
-$data_atoms
-$data_velocities
-$data_bonds
-$data_bond_list
-$data_angles
-$data_dihedrals
-$data_impropers
-$data_bondbond_coeffs
-$data_bondangle_coeffs
-$data_middlebondtorsion_coeffs
-$data_endbondtorsion_coeffs
-$data_angletorsion_coeffs
-$data_angleangletorsion_coeffs
-$data_bondbond13_coeffs
-$data_angleangle_coeffs
-$data_ellipsoids
-$data_lines
-$data_triangles
-$data_boundary
-$data_header
-$data_bonds_by_type*
-${data_angles_by_type}*
-${data_dihedrals_by_type}*
-${data_impropers_by_type}*
-$data_charge_by_bond
-$in_init
-$in_settings
-EOF
-)
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for f in $MOLTEMPLATE_TEMP_FILES; do
-    #echo "removing [$f]"
-    rm -f "$f"
-done
-IFS=$OIFS
-
-rm -rf output_ttree
-
-
-
-
-SYNTAX_MSG=$(cat <<EOF
-Syntax example:
-Usage:
-
-moltemplate.sh [-atomstyle style] \
-               [-pdb/-xyz coord_file] \
-               [-a assignments.txt] file.lt
-
-Optional arguments:
-
--atomstyle style  By default, moltemplate.sh assumes you are using the "full"
-                atom style in LAMMPS.  You can change the atom style to "dipole"
-                using -atomstyle dipole.  If you are using a hybrid style,
-                you must enclose the list of styles in quotes.  For example:
-                -atomstyle "hybrid full dipole"
-                For custom atom styles, you can also specify the
-                list of column names manually (enclosed in quotes):
-                -atomstyle "molid x y z atomid atomtype mux muy muz"
-
--xyz xyz_file   An optional xyz_file argument can be supplied as an argument
-                following "-xyz".
-                This file should contain the atomic coordinates in xyz format.
-                (The atoms must appear in the same order in the data file.)
-
--pdb pdb_file   An optional pdb_file argument can be supplied as an argument
-                following "-pdb".
-
-                This should be a PDB file (with ATOM or HETATM records) with
-                the coordinates you wish to appear in the LAMMPS data file.
-                (The atoms must appear in the same order in the data file.)
-
-                If the PDB file contains periodic boundary box information
-                (ie., a "CRYST1" record), this information is also copied
-                to the LAMMPS data file.
-                (Support for triclinic cells is experimental as of 2012-2-13.
-                 Other molecular structure formats may be supported later.)
--a "@atom:x 1"
--a assignments.txt
-                The user can customize the numbers assigned to atom, bond,
-                angle, dihedral, and improper types or id numbers by using
-                   -a "VARIABLE_NAME VALUE"
-                for each variable you want to modify.  If there are many
-                variables you want to modify, you can save them in a file
-                (one variable per line).  For an example of the file format
-                run moltemplat.sh once and search for a file named
-                "ttree_assignments.txt".  (This file is often located in
-                the "output_ttree/" directory.) Once assigned, the remaining
-                variables in the same category will be automatically assigned
-                to values which do not overlap with your chosen values.
--b assignments.txt
-                "-b" is similar to "-a". However, in this case, no attempt
-                is made to assign exclusive (unique) values to each variable.
--nocheck
-               Normally moltemplate.sh checks for common errors and typos and
-               halts if it thinks it has found one.  This forces the variables
-               and categories as well as write(file) and write_once(file)
-               commands to obey standard naming conventions.  The "-nocheck"
-               argument bypasses these checks and eliminates these restrictions.
-
--checkff       This cause moltemplate.sh to check to make sure that there
-               are valid angle and dihedral interactions defined for every
-               3 or 4 consecutively bonded atoms in the system
-               (defined in "Angles/Dihedrals By Type").
-
--overlay-angles     Normally, moltemplate.sh checks to see if multiple angle
--overlay-dihedrals  interactions are defined for the same triplet of atoms.
--overlay-impropers  If so, it deletes the redundant ones (keeping the last one).
--overlay-bonds     (It does the same thing for bonds, dihedrals, and impropers.)
-                    Use these options to prevent that behavoir.
-
--angle-symmetry file.py     Normally moltemplate.sh reorders the atoms in each
--dihedral-symmetry file.py  angle, dihedral, improper, and bond interaction.
--improper-symmetry file.py  TO TURN OFF ATOM REORDERING, SET file.py to "NONE"
--bond-symmetry file.py      You can override the rules that moltemplate.sh uses
-                            by supplying a file (file.py) with symmetry rules.
-                            See nbody_Dihedrals.py, nbody_Impropers.py (in the
-                            moltemplate directory) to learn the file format.
-
-EOF
-)
-
-# --- Periodic boundary box information (default) ---
-
-# We will determine these numbers later.
-TRICLINIC=""
-BOXSIZE_MINX=0.0
-BOXSIZE_MINY=0.0
-BOXSIZE_MINZ=0.0
-BOXSIZE_MAXX=""
-BOXSIZE_MAXY=""
-BOXSIZE_MAXZ=""
-BOXSIZE_XY=0.0
-BOXSIZE_XZ=0.0
-BOXSIZE_YZ=0.0
-
-
-
-if [ "$1" = "--help" ]; then
-    echo "$SYNTAX_MSG" >&2
-    exit 0
-fi
-
-
-
-# --- Did the user specify a file containing atomic coordinates?
-
-rm -f "$tmp_atom_coords"
-
-# Optional files containing atom coordinates:
-PDB_FILE=""
-XYZ_FILE=""
-RAW_FILE=""
-LT_FILE=""
-OUT_FILE_BASE="system"
-# REMOVE_DUPLICATE variables:
-# ...If true (default), then any duplicate entries in the lists of bonds
-# bonds, angles, dihedrals, or impropers in the LAMMPS DATA file
-# are removed, giving priority to the most recent entry in the list.
-# (This might not be necessary, but I want to be careful.)
-REMOVE_DUPLICATE_BONDS="true"
-REMOVE_DUPLICATE_ANGLES="true"
-REMOVE_DUPLICATE_DIHEDRALS="true"
-REMOVE_DUPLICATE_IMPROPERS="true"
-CHECKFF=""
-RUN_VMD_AT_END=""
-
-
-ARGC=0
-for A in "$@"; do
-    A_FIRSTCHAR="$(echo $A| cut -c 1)"
-    # (Note to self: this next line only works in bash, not classic sh.)
-    if [ "$A_FIRSTCHAR" = "\$" ]; then
-        A="\\$A" # put an extra slash in front to prevent expansion later
-    fi
-
-    ARGC=$((ARGC+1))
-    eval ARGV${ARGC}=\"$A\"
-done
-
-TTREE_ARGS=""
-ATOM_STYLE="full"
-ATOM_STYLE_ARG="-atomstyle \"$ATOM_STYLE\""
-
-i=0
-while [ "$i" -lt "$ARGC" ]; do
-    i=$((i+1))
-    eval A=\${ARGV${i}}
-
-    if [ "$A" = "-nocheck" ]; then
-        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
-        unset LTTREE_CHECK_COMMAND
-        unset LTTREE_POSTPROCESS_COMMAND
-    elif [ "$A" = "-allow-wildcards" ]; then
-        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
-	if [ -z "$LTTREE_CHECK_ARGS" ]; then
-            LTTREE_CHECK_ARGS="\"$A\""
-        else
-            LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\""
-        fi
-    elif [ "$A" = "-forbid-wildcards" ]; then
-        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
-	if [ -z "$LTTREE_CHECK_ARGS" ]; then
-            LTTREE_CHECK_ARGS="\"$A\""
-        else
-            LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\""
-        fi
-    elif [ "$A" = "-checkff" ]; then
-        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
-        CHECKFF="$A"
-    elif [ "$A" = "-overlay-bonds" ]; then
-        # In that case, do not remove duplicate bond interactions
-        unset REMOVE_DUPLICATE_BONDS
-    elif [ "$A" = "-overlay-angles" ]; then
-        # In that case, do not remove duplicate angle interactions
-        unset REMOVE_DUPLICATE_ANGLES
-    elif [ "$A" = "-overlay-dihedrals" ]; then
-        # In that case, do not remove duplicate dihedral interactions
-        unset REMOVE_DUPLICATE_DIHEDRALS
-    elif [ "$A" = "-overlay-impropers" ]; then
-        # In that case, do not remove duplicate improper interactions
-        unset REMOVE_DUPLICATE_IMPROPERS
-    elif [ "$A" = "-vmd" ]; then
-        RUN_VMD_AT_END="true"
-    elif [ "$A" = "-raw" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        RAW_FILE=$A
-        if [ ! -s "$RAW_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open RAW-file \"$RAW_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 8
-        fi
-        #echo "  (extracting coordinates from \"$RAW_FILE\")" >&2
-        awk '{if (NF==3) {print $0}}' < "$RAW_FILE" > "$tmp_atom_coords"
-
-    elif [ "$A" = "-bond-symmetry" ]; then
-        # Change the atom ordering rules in a 2-body bonded interaction:
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-	if [ "$A" = "NONE" ]; then
-            SUBGRAPH_SCRIPT_BONDS="bonds_nosym.py"
-	else
-            SUBGRAPH_SCRIPT_BONDS=$A
-	fi
-
-    elif [ "$A" = "-angle-symmetry" ]; then
-        # Change the atom ordering rules in a 3-body "angle" interaction:
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-	if [ "$A" = "NONE" ]; then
-            SUBGRAPH_SCRIPT_ANGLES="angles_nosym.py"
-	else
-            SUBGRAPH_SCRIPT_ANGLES=$A
-	fi
-
-    elif [ "$A" = "-dihedral-symmetry" ]; then
-        # Change the atom ordering rules in a 4-body "dihedral" interaction:
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-	if [ "$A" = "NONE" ]; then
-            SUBGRAPH_SCRIPT_DIHEDRALS="dihedrals_nosym.py"
-	else
-            SUBGRAPH_SCRIPT_DIHEDRALS=$A
-	fi
-
-    elif [ "$A" = "-improper-symmetry" ]; then
-        # Change the atom ordering rules in a 4-body "improper" interaction:
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-	if [ "$A" = "NONE" ]; then
-            SUBGRAPH_SCRIPT_IMPROPERS="impropers_nosym.py"
-	else
-            SUBGRAPH_SCRIPT_IMPROPERS=$A
-	fi
-
-    elif [ "$A" = "-xyz" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        XYZ_FILE=$A
-        if [ ! -s "$XYZ_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open XYZ-file \"$XYZ_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 8
-        fi
-        #echo "  (extracting coordinates from \"$XYZ_FILE\")" >&2
-
-        # "isnum(x)" returns 1 or 0 depending upon whether or not
-        # a string is numeric.
-        #http://rosettacode.org/wiki/Determine_if_a_string_is_numeric#AWK
-
-        awk 'function isnum(x){return(x==x+0)} BEGIN{targetframe=1;framecount=0} {if (isnum($0)) {framecount++} else{if (framecount==targetframe){  if (NF>0) { if ((NF==3) && isnum($1)) {print $1" "$2" "$3} else if ((NF==4) && isnum($2)) {print $2" "$3" "$4} }}}}' < "$XYZ_FILE" > "$tmp_atom_coords"
-
-    elif [ "$A" = "-pdb" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 9
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        PDB_FILE=$A
-        if [ ! -s "$PDB_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open PDB-file \"$PDB_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 10
-        fi
-        #echo "  (extracting coordinates from \"$PDB_FILE\")" >&2
-        if grep -q '^ATOM  \|^HETATM' "$PDB_FILE"; then
-	    # Extract the coordinates from the PDB file:
-
-	    # COMMENTING OUT ("pdbsort.py")
-            # I used to sort the PDB file by (ChainID,SeqNum,InsertCode)
-	    # and then extract the coordinates from the file.
-	    # This turned out to be inconvenient for users.  Instead
-	    # just read the coordinates in the order they appear in the file.
-	    # OLD CODE:
-            # Extract the coords from the "ATOM" records in the PDB file
-            #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/pdbsort.py" < "$PDB_FILE" \
-            #    | awk '/^ATOM  |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then
-            #    ERR_INTERNAL
-            #fi
-	    # NEW CODE (USE THIS INSTEAD):
-            awk '/^ATOM  |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' \
-		< "$PDB_FILE" \
-		> "$tmp_atom_coords"
-        else
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: File \"$PDB_FILE\" is not a valid PDB file." >&2
-            exit 11
-        fi
-        # Now extract the periodic bounding-box informatio from the PDB file
-        # The CRYST1 records are described at:
-        # http://deposit.rcsb.org/adit/docs/pdb_atom_format.html
-        BOXSIZE_A=-1.0
-        BOXSIZE_B=-1.0
-        BOXSIZE_C=-1.0
-        ALPHA=" 90.00"  #Note: The space before the number in " 90.00" is intentional.
-        BETA=" 90.00"   #      Later we will check to see if the system is triclinic
-        GAMMA=" 90.00"  #      by comparing these strings for equality with " 90.00"
-        if grep -qF "CRYST1" "$PDB_FILE"; then
-            BOXSIZE_A=`awk '/CRYST1/{print substr($0,8,8)}' < "$PDB_FILE"`
-            BOXSIZE_B=`awk '/CRYST1/{print substr($0,17,8)}' < "$PDB_FILE"`
-            BOXSIZE_C=`awk '/CRYST1/{print substr($0,26,8)}' < "$PDB_FILE"`
-            ALPHA=`awk '/CRYST1/{print substr($0,35,6)}' < "$PDB_FILE"`
-            BETA=`awk '/CRYST1/{print substr($0,42,6)}' < "$PDB_FILE"`
-            GAMMA=`awk '/CRYST1/{print substr($0,49,6)}' < "$PDB_FILE"`
-        fi
-        if [ `echo "$ALPHA!=90.0"|bc` -eq 1 ] || [ `echo "$BETA!=90.0"|bc` -eq 1 ] || [ `echo "$GAMMA!=90.0"|bc` -eq 1 ]; then
-            # I transform the parameters from one format to the other by inverting
-            # the transformation formula from the LAMMPS documentation (which matches
-            # http://www.ccl.net/cca/documents/molecular-modeling/node4.html)
-            # Disclaimer:
-            # As of September 2012, I have not tested the code below. I think the
-            # equations are correct, but I don't know if their are special cases
-            # that require the coordinates to be rotated or processed beforehand.
-            # This is an experimental feature.
-            TRICLINIC="True"
-            PI=3.1415926535897931
-            BOXSIZE_X=$BOXSIZE_A
-            BOXSIZE_Y=`awk "BEGIN{print $BOXSIZE_B*sin($GAMMA*$PI/180.0)}"`
-            BOXSIZE_XY=`awk "BEGIN{print $BOXSIZE_B*cos($GAMMA*$PI/180.0)}"`
-            BOXSIZE_XZ=`awk "BEGIN{print $BOXSIZE_C*cos($BETA*$PI/180.0)}"`
-            BOXSIZE_YZ=`awk "BEGIN{ca=cos($ALPHA*$PI/180.0); cb=cos($BETA*$PI/180.0); cg=cos($GAMMA*$PI/180.0); sg=sin($GAMMA*$PI/180.0); c=$BOXSIZE_C; print c*(ca-(cg*cb))/sg}"`
-            BOXSIZE_Z=`awk "BEGIN{print sqrt(($BOXSIZE_C**2)-(($BOXSIZE_XZ**2)+($BOXSIZE_YZ**2)))}"`
-        else
-            BOXSIZE_X=$BOXSIZE_A
-            BOXSIZE_Y=$BOXSIZE_B
-            BOXSIZE_Z=$BOXSIZE_C
-            BOXSIZE_XY=0.0
-            BOXSIZE_XZ=0.0
-            BOXSIZE_YZ=0.0
-        fi
-        BOXSIZE_MINX=0.0
-        BOXSIZE_MINY=0.0
-        BOXSIZE_MINZ=0.0
-        BOXSIZE_MAXX=$BOXSIZE_X
-        BOXSIZE_MAXY=$BOXSIZE_Y
-        BOXSIZE_MAXZ=$BOXSIZE_Z
-
-    elif [ "$A" = "-atomstyle" ] || [ "$A" = "-atom-style" ] || [ "$A" = "-atom_style" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        if [ -z "$A" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: The \"-atomstyle\" argument should be followed by an atom style." >&2
-            echo "       (See the \"atom_style\" command in the LAMMPS documentation." >&2
-            echo "        Note: hybrid atom styles are allowed but should be enclosed in quotes.)" >&2
-            exit 8
-        fi
-
-        #echo "  (atom_style=\"$A\")" >&2
-        #echo "" >&2
-
-        ATOM_STYLE="$A"
-        ATOM_STYLE_ARG="-atomstyle \"$A\""
-
-        # (minor detail: $ATOM_STYLE_ARG should also be appended to TTREE_ARGS)
-        if [ -z "$TTREE_ARGS" ]; then
-            TTREE_ARGS="$ATOM_STYLE_ARG"
-        else
-            TTREE_ARGS="${TTREE_ARGS} $ATOM_STYLE_ARG"
-        fi
-
-
-    #else:  If the arguments are not understood in this script, then
-    #       pass them on to "lttree.py"
-    else
-        A_FIRSTCHAR="$(echo $A| cut -c 1)"
-
-        if [ "$A_FIRSTCHAR" = "\$" ]; then
-            A="\\$A" # put an extra slash in front to prevent expansion later
-        fi
-
-        if [ -z "$TTREE_ARGS" ]; then
-            TTREE_ARGS="\"$A\""
-        else
-            TTREE_ARGS="${TTREE_ARGS} \"$A\""
-        fi
-        # Check to see if this string ($A) ends in .lt or .LT
-        # If so, then set the base name of the output files
-        # to equal the base name of the .LT file being read.
-        # (Being careful here.
-        #  Sometimes the last argument is not the .lt or .LT file.
-        #  Sometimes that file appears earlier in the argument list.
-        #  I want to supply a default value.)
-        #
-        #   Note, in bash you can use:
-        # if [ "${LAST_ARG/%.lt/}" -neq "$LAST_ARG" ]; then
-        #     OUT_FILE_BASE="${LAST_ARG/%.lt/}"
-        # But in the original bourn shell (sh), this does not work.
-        # Instead we use a hack involving basename and dirname:
-
-        if [ "$A_FIRSTCHAR" != "-" ]; then
-            DN=`dirname "$A"`
-            if [ "$DN" = "." ]; then
-                DN=""
-            else
-                DN="${DN}/"
-            fi
-
-            BN=`basename "$A" .lt`
-            if [ "${DN}${BN}" != "$A" ]; then
-                OUT_FILE_BASE="$BN"
-            else
-                BN=`basename "$A" .LT`
-                if [ "${DN}${BN}" != "$A" ]; then
-                    OUT_FILE_BASE="$BN"
-                fi
-            fi
-        fi
-    fi
-done
-
-
-if [ -z "$ATOM_STYLE" ]; then
-  #echo '########################################################' >&2
-  #echo '##            WARNING: atom_style unspecified         ##' >&2
-  #echo '##              Assuming atom_style = \"full\"          ##' >&2
-  #echo '########################################################' >&2
-  ATOM_STYLE="full"
-fi
-
-
-
-
-OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in"
-OUT_FILE_INIT="${OUT_FILE_BASE}.in.init"
-OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings"
-OUT_FILE_DATA="${OUT_FILE_BASE}.data"
-OUT_FILE_COORDS="${OUT_FILE_BASE}.in.coords"
-
-rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_DATA" "$OUT_FILE_COORDS"
-
-
-
-
-
-# --------------------------------------------------------------------
-# --- Now run ttree/lttree to generate the file fragments we need. ---
-# ------  (Afterwards, we will paste these fragments together.)  -----
-# --------------------------------------------------------------------
-
-
-
-
-# If checking is not disabled, then first check for common spelling errors.
-
-if [ -n "$LTTREE_CHECK_COMMAND" ]; then
-    if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS $LTTREE_CHECK_ARGS; then
-        exit 1
-    fi
-fi
-
-#   --- Run ttree. ---
-#
-# 3, 2, 1, ...
-
-if ! eval $LTTREE_COMMAND $TTREE_ARGS; then
-    exit 2
-fi
-
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-# > Traceback (most recent call last):
-# >   File "./lttree.py", line...
-#            .-.
-#           (0.0)
-#         '=.|m|.='
-#         .='`"``=.
-#
-# Hopefully this does not happen.
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-echo "" >&2
-
-
-
-
-
-# Now count the number of atom-types, bond-types, angle-types, etc...
-
-NATOMTYPES=`awk '/^@\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-NANGLETYPES=`awk '/^@\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-NDIHEDRALTYPES=`awk '/^@\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-NIMPROPERTYPES=`awk '/^@\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-
-if [ -z "$NATOMTYPES" ]; then
-    # Moltemplate can be used as a simple hierarchical template renderer
-    # that knows nothing about LAMMPS.  In that case NATOMTYPES is undefined.
-    # In that case, terminate now and do not try to interpret the files.
-    exit 0
-fi
-
-
-
-
-
-# Attempt to remove any the DOS return-cairrage characters
-# from inside the standard LAMMPS files generated by the user:
-# (Users are free to put whatever weird characters they want in other
-#  (custom) auxilliary files.  But not in the standard LAMMPS files.)
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for file in $MOLTEMPLATE_TEMP_FILES; do
-    if [ -e "$file" ]; then
-        #dos2unix < "$file" > "$file.dos2unix"
-        tr -d '\r' < "$file" > "$file.dos2unix"
-        rm -f "$file" >/dev/null 2>&1 || true
-	mv -f "$file.dos2unix" "$file"
-    fi
-done
-IFS=$OIFS
-
-
-if [ -s "${data_atoms}" ]; then
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_atoms}" \
-                                   > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}"
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_atoms}.template" \
-                                   > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}.template"
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/renumber_DATA_first_column.py" \
-                                       < "${data_atoms}" \
-                                       > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}"
-else
-    if [ -n "$NATOMTYPES" ]; then
-	echo "Error: There are no atoms in your system. Suggestions:" >&2
-	echo "" >&2
-	echo "       Make sure that you have the correct number of curly parenthesis {}." >&2
-	echo "       (Extra \"}\" parenthesis can cause this error.)" >&2
-	echo "" >&2
-	echo "       Your files must contain at least one" >&2
-	echo "           write(\"${data_atoms}\")" >&2
-	echo "       command.  These commands are typically located somewhere in" >&2
-	echo "       one of the molecule object(s) you have defined." >&2
-	echo "" >&2
-	echo "       This error often occurs if your input files lack \"new\" commands." >&2
-	echo "       Once you have defined a type of molecule, you must create a copy" >&2
-	echo "       of it using \"new\", if you want it to appear in your simulation." >&2
-	echo "       See the moltemplate manual or online tutorials for examples." >&2
-	echo "" >&2
-	echo "       (This error also occurs if you instantiated an object using \"new\"" >&2
-	echo "       which you thought was a molecule, but it is actually only a" >&2
-	echo "       namespace, a force-field name or category containing only the" >&2
-	echo "       definitions of other molecules, lacking any atoms of its own.)" >&2
-	echo "" >&2
-	exit 200
-    fi
-fi
-
-
-
-
-
-
-# ---------------- Interactions By Type -----------------
-# At the time of writing, bonded-interactions-by-atom-type were not
-# understood by LAMMPS.  These features require auxilliary python scripts.
-# These data sections must be processed before everything else (because
-# they effect the other data sections, and the ttree_assignments.txt file.)
-# -------------------------------------------------------
-
-if [ -s "${data_bond_list}.template" ]; then
-
-    if [ ! -s "$data_bonds_by_type" ]; then
-        echo "Error: You have a \"Data Bond List\", section somewhere"
-        echo "       without a \"Data Bonds By Type\" section to support it."
-        echo "       (Did you mean to use \"Data Bonds\" instead?)"
-        echo "Details:"
-        echo "       Unlike the \"Data Bonds\" section, the \"Data Bond List\" section"
-        echo "       allows the user to omit the bond types.  Instead moltemplate attempts"
-        echo "       to infer the type of bond by considering the pair of atom types."
-        echo "       However you must define a \"Data Bonds By Type\" section"
-        echo "       to make this feature work (or use \"Data Bonds\" instead)."
-
-        exit 15
-    fi
-    echo "Looking up bond types according to atom type" >&2
-    #-- Generate a file containing bondid bondtype atomid1 atomid2 --
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/bonds_by_type.py" \
-            -atom-style "$ATOM_STYLE" \
-            -atoms "${data_atoms}.template" \
-            -bond-list "${data_bond_list}.template" \
-            -bondsbytype "${data_bonds_by_type}.template" \
-            -prefix '$/bond:bytype' > gen_bonds.template.tmp; then
-        exit 4
-    fi
-
-    # ---- cleanup: ----
-    # ---- Create or re-build the "${data_bonds}.template" file ----
-    # Instert these lines into the "${data_bonds}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_bonds.template.tmp new_bonds.template.tmp
-    if [ -s "${data_bonds}.template" ]; then
-        # Then append existing "Bonds" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_bonds}.template" >> new_bonds.template.tmp
-    fi
-    mv -f new_bonds.template.tmp "${data_bonds}.template"
-
-
-
-    #  ------  THE NEXT STEP IS NOT CURRENTLY NEEDED ------
-    # All of the $bond variables have already been created, they just lack types
-    # However we will need to do this if the user wants to omits the bond-ids.
-    # In case I plan to allow the user to omit bond-ids, I leave this code here.
-    #
-    #echo "(Repairing ttree_assignments.txt file after bonds added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/bond' gen_bonds.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-    #
-    #echo "(Rendering ttree_assignments.tmp file after bonds added.)" >&2
-    #mv -f ttree_assignments.tmp ttree_assignments.txt
-    #  ----------------------------------------------------
-
-
-
-    # ---- Re-build (render) the "$data_bonds" file ----
-    # Now substitute these variable values (assignments) into the variable
-    # names present in the .template file.  (We want to convert the file from
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "${data_bonds}.template" \
-           > "$data_bonds"; then
-        exit 6
-    fi
-
-    echo "" >&2
-
-    rm -f gen_bonds.template.tmp new_bonds.template.tmp
-
-    echo "" >&2
-
-fi
-
-
-
-
-
-
-
-
-
-
-FILE_angles_by_type1=""
-FILE_angles_by_type2=""
-#for FILE in "$data_angles_by_type"*.template; do
-IFS_BACKUP="$IFS"
-IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_angles_by_type"*.template 2> /dev/null`; do
-
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when
-                # 1) There are no bonds in your system
-                # 2) "$data_angles_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 3-body angle interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Angles By Type (gaff_angle.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_angle.py"
-
-    # The user can also override this choice:
-    if [ -n "$SUBGRAPH_SCRIPT_ANGLES" ]; then
-        SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_ANGLES"
-    elif [ -n "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT_ANGLES="$SUBGRAPH_SCRIPT"
-    fi
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Angles.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        # if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #     echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
-	    #     echo "       It should be located in this directory:" >&2
-        #     echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/" >&2
-        #     exit 4
-        # fi
-    fi
-
-    FILE_angles_by_type2="$FILE_angles_by_type1"
-    FILE_angles_by_type1="$FILE"
-
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Angles" \
-            -sectionbytype "Angles By Type" \
-            -atom-style "$ATOM_STYLE" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${FILE}" \
-	    $CHECKFF \
-            -prefix '$/angle:bytype' > gen_angles.template.tmp; then
-        exit 4
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_angles}.template" file ----
-    # Instert these lines into the "${data_angles}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_angles.template.tmp new_angles.template.tmp
-    if [ -s "${data_angles}.template" ]; then
-        # Then append existing "Angles" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_angles}.template" >> new_angles.template.tmp
-    fi
-    mv -f new_angles.template.tmp "${data_angles}.template"
-
-    echo "(Repairing ttree_assignments.txt file after angles added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-          '/angle' gen_angles.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after angles added.)" >&2
-
-    # ---- Re-build (render) the "$data_angles" file ----
-    # Now substitute these variable values (assignments) into the variable
-    # names present in the .template file.  (We want to convert the file from
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_angles}.template" \
-           > "$data_angles"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_angles.template.tmp new_angles.template.tmp
-done
-IFS="$IFS_BACKUP"
-
-
-
-
-
-
-FILE_dihedrals_by_type1=""
-FILE_dihedrals_by_type2=""
-#for FILE in "$data_dihedrals_by_type"*.template; do
-IFS_BACKUP="$IFS"
-IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_dihedrals_by_type"*.template 2> /dev/null`; do
-
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when
-                # 1) There are no bonds in your system
-                # 2) "$data_dihedrals_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 4-body dihedral interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Dihedrals By Type (gaff_dih.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_dih.py"
-
-    # The user can also override this choice:
-    if [ -n "$SUBGRAPH_SCRIPT_DIHEDRALS" ]; then
-        SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_DIHEDRALS"
-    elif [ -n "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT_DIHEDRALS="$SUBGRAPH_SCRIPT"
-    fi
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        # if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #     echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
-	    # echo "       It should be located in this directory:" >&2
-        #     echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/" >&2
-        #     exit 4
-        # fi
-    fi
-
-    FILE_dihedrals_by_type2="$FILE_dihedrals_by_type1"
-    FILE_dihedrals_by_type1="$FILE"
-
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Dihedrals" \
-            -sectionbytype "Dihedrals By Type" \
-            -atom-style "$ATOM_STYLE" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${FILE}" \
-	    $CHECKFF \
-            -prefix '$/dihedral:bytype' > gen_dihedrals.template.tmp; then
-        exit 4
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_dihedrals}.template" file ----
-    # Instert these lines into the "${data_dihedrals}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_dihedrals.template.tmp new_dihedrals.template.tmp
-    if [ -s "${data_dihedrals}.template" ]; then
-        # Then append existing "Dihedrals" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_dihedrals}.template" >> new_dihedrals.template.tmp
-    fi
-    mv -f new_dihedrals.template.tmp "${data_dihedrals}.template"
-
-    echo "(Repairing ttree_assignments.txt file after dihedrals added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-          '/dihedral' gen_dihedrals.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after dihedrals added.)" >&2
-
-    # ---- Re-build (render) the "$data_dihedrals" file ----
-    # Now substitute these variable values (assignments) into the variable
-    # names present in the .template file.  (We want to convert the file from
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_dihedrals}.template" \
-           > "$data_dihedrals"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_dihedrals.template.tmp new_dihedrals.template.tmp
-done
-IFS="$IFS_BACKUP"
-
-
-
-
-
-FILE_impropers_by_type1=""
-FILE_impropers_by_type2=""
-#for FILE in "$data_impropers_by_type"*.template; do
-IFS_BACKUP="$IFS"
-IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_impropers_by_type"*.template 2> /dev/null`; do
-
-    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
-        break;  # This handles with the special cases that occur when
-                # 1) There are no bonds in your system
-                # 2) "$data_impropers_by_type"*.template matches nothing
-    fi
-
-    echo "Generating 4-body improper interactions by atom/bond type" >&2
-
-    # Extract the text between parenthesis (if present, empty-str otherwise)
-    # Example: FILE="Data Impropers By Type (gaff_impr.py)"
-    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
-    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_impr.py"
-
-    # The user can also override this choice:
-    if [ -n "$SUBGRAPH_SCRIPT_IMPROPERS" ]; then
-        SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_IMPROPERS"
-    elif [ -n "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT_IMPROPERS="$SUBGRAPH_SCRIPT"
-    fi
-
-    if [ -z "$SUBGRAPH_SCRIPT" ]; then
-        SUBGRAPH_SCRIPT="nbody_Impropers.py"
-    else
-        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
-        # if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
-        #     echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
-	    # echo "       It should be located in this directory:" >&2
-        #     echo "       ${PY_SCR_DIR}/nbody_alt_symmetry/" >&2
-        #     exit 4
-        # fi
-    fi
-
-    FILE_impropers_by_type2="$FILE_impropers_by_type1"
-    FILE_impropers_by_type1="$FILE"
-
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-            -subgraph "${SUBGRAPH_SCRIPT}" \
-            -section "Impropers" \
-            -sectionbytype "Impropers By Type" \
-            -atom-style "$ATOM_STYLE" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${FILE}" \
-            -prefix '$/improper:bytype' > gen_impropers.template.tmp; then
-        exit 4
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_impropers}.template" file ----
-    # Instert these lines into the "${data_impropers}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_impropers.template.tmp new_impropers.template.tmp
-    if [ -s "${data_impropers}.template" ]; then
-        # Then append existing "Impropers" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_impropers}.template" >> new_impropers.template.tmp
-    fi
-    mv -f new_impropers.template.tmp "${data_impropers}.template"
-
-    echo "(Repairing ttree_assignments.txt file after impropers added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
-          '/improper' gen_impropers.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after impropers added.)" >&2
-
-    # ---- Re-build (render) the "$data_impropers" file ----
-    # Now substitute these variable values (assignments) into the variable
-    # names present in the .template file.  (We want to convert the file from
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_impropers}.template" \
-           > "$data_impropers"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_impropers.template.tmp new_impropers.template.tmp
-done
-IFS="$IFS_BACKUP"
-
-
-
-
-
-
-# Deal with wildcard characters ('*', '?') in "_coeff" commands
-# appearing in any LAMMPS input scripts generated by moltemplate.
-# Replace them with explicit variable names.  Do this before rendering
-#if [ -s "${in_settings}.template" ]; then
-echo "expanding wildcards in \"_coeff\" commands" >&2
-#ls "${in_prefix}"*.template 2> /dev/null | while read file_name; do
-for file_name in "${in_prefix}"*.template; do
-
-    # invoking "postprocess_coeffs.py" can be very slow, so only do it if the
-    # file contains both _coeff commands and wildcards *,? on the same line:
-    if ! awk '{if (match($1,/'_coeff/') && match($0,/'[*,?]/')) exit 1}' < "$file_name"; then
-
-	echo "expanding wildcards in \"_coeff\" commands in \"$file_name\"" >&2
-	if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_coeffs.py" ttree_assignments.txt < "$file_name" > "${file_name}.tmp"; then
-            ERR_INTERNAL
-	fi
-
-        mv -f "${file_name}.tmp" "$file_name"
-	# Now reassign integers to these variables
-	bn=`basename "$file_name" .template`
-	if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-	     ttree_assignments.txt \
-	     < "$file_name" \
-	     > "$bn"; then
-	    exit 6
-	fi
-    fi
-done
-#fi
-
-
-
-
-
-if [ -n "$LTTREE_POSTPROCESS_COMMAND" ]; then
-    echo "" >&2
-    if ! eval $LTTREE_POSTPROCESS_COMMAND $TTREE_ARGS; then
-        exit 3
-    fi
-    echo "" >&2
-fi
-
-
-# -------------------------------------------------------
-# If present, then remove duplicate bonds, angles, dihedrals, and impropers
-# (unless overridden by the user).
-# -------------------------------------------------------
-
-
-if [ -s "${data_masses}" ]; then
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_masses}" \
-                                   > "${data_masses}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_masses}.tmp" "${data_masses}"
-fi
-
-
-if [ -s "${data_bonds}" ]; then
-    SUBGRAPH_SCRIPT="nbody_Bonds.py"
-    if [ -n "$SUBGRAPH_SCRIPT_BONDS" ]; then
-	SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_BONDS"
-    fi
-    if [ ! -z $REMOVE_DUPLICATE_BONDS ]; then
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_reorder_atoms.py" \
-                             Bonds \
-	                     "$SUBGRAPH_SCRIPT" \
-                             < "${data_bonds}" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_bonds}.tmp" "${data_bonds}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 2 \
-                             < "${data_bonds}" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_bonds}.tmp" "${data_bonds}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 2 \
-                             < "${data_bonds}.template" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_bonds}.tmp" "${data_bonds}.template"
-    fi
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_bonds}" \
-                         > "${data_bonds}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_bonds}.tmp" "${data_bonds}"
-fi
-
-
-
-
-if [ -s "${data_angles}" ]; then
-    SUBGRAPH_SCRIPT="nbody_Angles.py"
-    if [ -n "$SUBGRAPH_SCRIPT_ANGLES" ]; then
-	SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_ANGLES"
-    fi
-    if [ ! -z $REMOVE_DUPLICATE_ANGLES ]; then
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_reorder_atoms.py" \
-                             Angles \
-	                     "$SUBGRAPH_SCRIPT" \
-                             < "${data_angles}" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_angles}.tmp" "${data_angles}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 3 \
-                             < "${data_angles}" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_angles}.tmp" "${data_angles}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 3 \
-                             < "${data_angles}.template" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_angles}.tmp" "${data_angles}".template
-    fi
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_angles}" \
-                         > "${data_angles}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_angles}.tmp" "${data_angles}"
-
-    if  [ ! -z $FILE_angles_by_type2 ]; then
-	MSG_MULTIPLE_ANGLE_RULES=$(cat <<EOF
-#############################################################################
-WARNING:
-  It appears as though multiple conflicting rules were used to generate
-ANGLE interactions.  (This can occur when combining molecules built with
-different force-field rules).  In your case, you are using rules defined here:
-   "$FILE_angles_by_type2"
-   "$FILE_angles_by_type1"
-   (Files ending in .py are located here:
-    $PY_SCR_DIR/nbody_alt_symmetry/)
-If the molecules built using these two different force-field settings are not
-connected, AND if you do NOT override force-field angles with explicitly
-defined angles, then you can probably ignore this warning message.  Otherwise
-please check the list of angle interactions to make sure they are correct!
-(It might help to build a much smaller system using the same molecule types.)
-#############################################################################
-
-EOF
-)
-	echo "$MSG_MULTIPLE_ANGLE_RULES" >&2
-    fi
-fi
-
-
-
-
-if [ -s "${data_dihedrals}" ]; then
-    SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
-    if [ -n "$SUBGRAPH_SCRIPT_DIHEDRALS" ]; then
-	SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_DIHEDRALS"
-    fi
-    if [ ! -z $REMOVE_DUPLICATE_DIHEDRALS ]; then
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_reorder_atoms.py" \
-                             Dihedrals \
-	                     "$SUBGRAPH_SCRIPT" \
-                             < "${data_dihedrals}" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_dihedrals}.tmp" "${data_dihedrals}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_dihedrals}" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_dihedrals}.tmp" "${data_dihedrals}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_dihedrals}.template" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_dihedrals}.tmp" "${data_dihedrals}.template"
-    fi
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_dihedrals}" \
-                         > "${data_dihedrals}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_dihedrals}.tmp" "${data_dihedrals}"
-
-    if  [ ! -z $FILE_dihedrals_by_type2 ]; then
-	MSG_MULTIPLE_DIHEDRAL_RULES=$(cat <<EOF
-#############################################################################
-WARNING:
-  It appears as though multiple conflicting rules were used to generate
-DIHEDRAL interactions.  (This can occur when combining molecules built with
-different force-field rules).  In your case, you are using rules defined here:
-   "$FILE_dihedrals_by_type2"
-   "$FILE_dihedrals_by_type1"
-   (Files ending in .py are located here:
-    $PY_SCR_DIR/nbody_alt_symmetry/)
-If the molecules built using these two different force-field settings are not
-connected, AND if you do NOT override force-field dihedrals with explicitly
-defined dihedrals, then you can probably ignore this warning message.  Otherwise
-please check the list of dihedral interactions to make sure they are correct!
-(It might help to build a much smaller system using the same molecule types.)
-#############################################################################
-
-EOF
-)
-	echo "$MSG_MULTIPLE_DIHEDRAL_RULES" >&2
-    fi
-fi
-
-
-if [ -s "${data_impropers}" ]; then
-    SUBGRAPH_SCRIPT="nbody_Impropers.py"
-    if [ -n "$SUBGRAPH_SCRIPT_IMPROPERS" ]; then
-	SUBGRAPH_SCRIPT="$SUBGRAPH_SCRIPT_IMPROPERS"
-    fi
-    if [ ! -z $REMOVE_DUPLICATE_IMPROPERS ]; then
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_reorder_atoms.py" \
-                             Impropers \
-	                     "$SUBGRAPH_SCRIPT" \
-                             < "${data_impropers}" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_impropers}.tmp" "${data_impropers}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_impropers}" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_impropers}.tmp" "${data_impropers}"
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_impropers}.template" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_impropers}.tmp" "${data_impropers}.template"
-    fi
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_impropers}" \
-                         > "${data_impropers}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_impropers}.tmp" "${data_impropers}"
-
-    if  [ ! -z $FILE_impropers_by_type2 ]; then
-	MSG_MULTIPLE_IMPROPER_RULES=$(cat <<EOF
-#############################################################################
-WARNING:
-  It appears as though multiple conflicting rules were used to generate
-IMPROPER interactions.  (This can occur when combining molecules built with
-different force-field rules.)  In your case, you are using rules defined here:
-   "$FILE_impropers_by_type2"
-   "$FILE_impropers_by_type1"
-   (Files ending in .py are located here:
-    $PY_SCR_DIR/nbody_alt_symmetry/)
-If the molecules built using these two different force-field settings are not
-connected, AND if you do NOT override force-field imrpopers with explicitly
-defined impropers, then you can probably ignore this warning message.  Otherwise
-please check the list of improper interactions to make sure they are correct!
-(It might help to build a much smaller system using the same molecule types.)
-#############################################################################
-
-EOF
-)
-	echo "$MSG_MULTIPLE_IMPROPER_RULES" >&2
-    fi
-
-fi
-
-
-
-
-
-# ------------------ Charge By Bond ----------------------
-# Assign atom partial charges according to who they are bonded to
-
-if [ -s "$data_charge_by_bond" ]; then
-    echo "Looking up partial charge contributions from bonds" >&2
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/charge_by_bond.py" \
-         -atom-style "$ATOM_STYLE" \
-         -atoms "${data_atoms}.template" \
-         -bonds "${data_bonds}.template" \
-         -bond-list "${data_bond_list}.template" \
-         -chargebybond "${data_charge_by_bond}.template" \
-         > gen_charges.template.tmp; then
-        exit 4
-    fi
-
-    # ---- cleanup: ----
-    # ---- Create or re-build the "${in_charges}.template" file ----
-    # Instert these lines into the "${in_charges}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_charges.template.tmp new_charges.template.tmp
-    if [ -s "${in_charges}.template" ]; then
-        # Then append existing "Bonds" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${in_charges}.template" >> new_charges.template.tmp
-    fi
-    mv -f new_charges.template.tmp "${in_charges}.template"
-
-    # ---- Re-build (render) the "$in_charges" file ----
-    # Now substitute these variable values (assignments) into the variable
-    # names present in the .template file.  (We want to convert the file from
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
-         ttree_assignments.txt \
-         < "${in_charges}.template" \
-         >> "${in_charges}"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    rm -f gen_charges.template.tmp new_charges.template.tmp
-
-    echo "" >&2
-fi
-
-
-
-# -------------------------------------------------------
-
-rm -f "$OUT_FILE_DATA"
-
-#NATOMS=`awk '/^\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLES=`awk '/^\$\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALS=`awk '/^\$\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERS=`awk '/^\$\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-
-NATOMS="0"
-NBONDS="0"
-NANGLES="0"
-NDIHEDRALS="0"
-NIMPROPERS="0"
-
-if [ -s "${data_atoms}" ]; then
-  NATOMS=`awk 'END{print NR}' < "${data_atoms}"`
-fi
-if [ -s "${data_ellipsoids}" ]; then
-  NELLIPSOIDS=`awk 'END{print NR}' < "${data_ellipsoids}"`
-fi
-if [ -s "${data_bonds}" ]; then
-  NBONDS=`awk 'END{print NR}' < "${data_bonds}"`
-fi
-if [ -s "${data_angles}" ]; then
-  NANGLES=`awk 'END{print NR}' < "${data_angles}"`
-fi
-if [ -s "${data_dihedrals}" ]; then
-  NDIHEDRALS=`awk 'END{print NR}' < "${data_dihedrals}"`
-fi
-if [ -s "${data_impropers}" ]; then
-  NIMPROPERS=`awk 'END{print NR}' < "${data_impropers}"`
-fi
-
-
-echo "LAMMPS Description" > "$OUT_FILE_DATA"
-echo "" >> "$OUT_FILE_DATA"
-echo "     $NATOMS  atoms" >> "$OUT_FILE_DATA"
-if [ -n "$NELLIPSOIDS" ]; then
-    echo "     $NATOMS  ellipsoids" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NBONDS" ]; then
-    echo "     $NBONDS  bonds" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NANGLES" ]; then
-    echo "     $NANGLES  angles" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NDIHEDRALS" ]; then
-    echo "     $NDIHEDRALS  dihedrals" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NIMPROPERS" ]; then
-    echo "     $NIMPROPERS  impropers" >> "$OUT_FILE_DATA"
-fi
-
-echo "" >> "$OUT_FILE_DATA"
-echo "     $NATOMTYPES  atom types" >> "$OUT_FILE_DATA"
-
-if [ -n "$NBONDTYPES" ]; then
-    echo "     $NBONDTYPES  bond types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NANGLETYPES" ]; then
-    echo "     $NANGLETYPES  angle types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NDIHEDRALTYPES" ]; then
-    echo "     $NDIHEDRALTYPES  dihedral types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NIMPROPERTYPES" ]; then
-    echo "     $NIMPROPERTYPES  improper types" >> "$OUT_FILE_DATA"
-fi
-echo "" >> "$OUT_FILE_DATA"
-
-
-
-
-if [ -s "$data_header" ]; then
-  cat "$data_header" >> "$OUT_FILE_DATA"
-  echo "" >> "$OUT_FILE_DATA"
-fi
-
-
-
-
-# --- PERIODIC BOUNDARY CONDITIONS ---
-
-# Note: If there is a "$data_boundary" file present, it overrides any settings
-#       which may have been stored in a pdb file or other external file.
-
-if [ -s "$data_pbc" ] && [ ! -s "$data_boundary" ]; then
-    mv -f "$data_pbc" "$data_boundary"
-    echo "WARNING: write_once(\"$data_pbc\") is depreciated" >&2
-    echo "     Use write_once(\"$data_boundary\") instead" >&2
-fi
-
-if [ -s "$data_boundary" ]; then
-    # Copy the boundary conditions from the "$data_boundary" file.
-    # Don't assume there is only one line containing "xlo xhi", for example.
-    # It's possible the user wrote the boundary conditions multiple times.
-    # As always, the most recent setting overrides the earlier settings.
-    BOXSIZE_MINX=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="xlo") {xlo=$1}} END{print xlo}'`
-    BOXSIZE_MAXX=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="xhi") {xhi=$2}} END{print xhi}'`
-
-    BOXSIZE_MINY=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="ylo") {ylo=$1}} END{print ylo}'`
-    BOXSIZE_MAXY=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="yhi") {yhi=$2}} END{print yhi}'`
-
-    BOXSIZE_MINZ=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="zlo") {zlo=$1}} END{print zlo}'`
-    BOXSIZE_MAXZ=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="zhi") {zhi=$2}} END{print zhi}'`
-
-    if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ]; then
-        echo "Error: Problem with box boundary format (\"xlo xhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-    if [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ]; then
-        echo "Error: Problem with box boundary format (\"ylo yhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-    if [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
-        echo "Error: Problem with box boundary format (\"zlo zhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-
-    BOXSIZE_XY=`awk '{if ($4=="xy") {xy=$1}} END{print xy}' < "$data_boundary"`
-    BOXSIZE_XZ=`awk '{if ($5=="xz") {xz=$2}} END{print xz}' < "$data_boundary"`
-    BOXSIZE_YZ=`awk '{if ($6=="yz") {yz=$3}} END{print yz}' < "$data_boundary"`
-
-    if [ -n "$BOXSIZE_XY" ] || [ -n "$BOXSIZE_XZ" ] || [ -n "$BOXSIZE_YZ" ]; then
-        if [ -n "$BOXSIZE_XY" ] && [ -n "$BOXSIZE_XZ" ] && [ -n "$BOXSIZE_YZ" ]; then
-            #echo "triclinic_parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
-            TRICLINIC="True"
-        else
-            echo "Error: Problem with triclinic format (\"xy xz yz\") in \"$data_boundary\"" >&2
-            exit 13
-        fi
-    fi
-fi
-
-
-
-
-if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ] || [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ] || [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
-    echo "Periodic boundary conditions unspecified. Attempting to generate automatically." >&2
-
-    # By default, disable triclinic
-    BOXSIZE_XY=""
-    BOXSIZE_XZ=""
-    BOXSIZE_YZ=""
-    TRICLINIC=""
-
-    if [ -s "$tmp_atom_coords" ]; then
-        # Estimate the minimimum, maximum x,y,z values
-        # from the coordinate data.
-
-        MINMAX_BOUNDS=`awk 'BEGIN{first=1}{if (NF>=3){x=$1; y=$2; z=$3; if (first) {first=0; xmin=x; xmax=x; ymin=y; ymax=y; zmin=z; zmax=z;} else {if (x<xmin) xmin=x; if (x>xmax) xmax=x; if (y<ymin) ymin=y; if (y>ymax) ymax=y; if (z<zmin) zmin=z; if (z>zmax) zmax=z;}}} END{print xmin" "xmax" "ymin" "ymax" "zmin" "zmax;}' < "$tmp_atom_coords"`
-
-        # ...and add a narrow margin (10%) around the boundaries:
-        BOXSIZE_MINX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $1-0.5*margin*width}"`
-        BOXSIZE_MAXX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $2+0.5*margin*width}"`
-        BOXSIZE_MINY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $3-0.5*margin*width}"`
-        BOXSIZE_MAXY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $4+0.5*margin*width}"`
-        BOXSIZE_MINZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $5-0.5*margin*width}"`
-        BOXSIZE_MAXZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $6+0.5*margin*width}"`
-    else
-        # By default, choose some reasonably large box:
-        BOXSIZE_MINX="-100.0"
-        BOXSIZE_MAXX="100.0"
-        BOXSIZE_MINY="-100.0"
-        BOXSIZE_MAXY="100.0"
-        BOXSIZE_MINZ="-100.0"
-        BOXSIZE_MAXZ="100.0"
-        # ...and print message scolding the user for being lazy
-        echo "----------------------------------------------------------------------" >&2
-        echo "---- WARNING: Unable to determine periodic boundary conditions.   ----" >&2
-        echo "----           (A default cube of volume=(200.0)^3 was used.      ----" >&2
-        echo "----               This is probably not what you want!)           ----" >&2
-        echo "---- It is recommended that you specify your periodic boundary    ----" >&2
-        echo "---- by adding a write_once(\"Boundary\") command to your .lt file. ----" >&2
-        echo "---- For example:                                                 ----" >&2
-        #echo "----------------------------------------------------------------------" >&2
-        echo "----                                                              ----" >&2
-        echo "----   write_once(\"Boundary\") {                                   ----" >&2
-        echo "----     2.51  46.79 xlo xhi                                      ----" >&2
-        echo "----     -4.38 35.824 ylo yhi                                     ----" >&2
-        echo "----     0.3601 42.95 zlo zhi                                     ----" >&2
-        echo "----   }                                                          ----" >&2
-        echo "----------------------------------------------------------------------" >&2
-    fi
-fi
-
-
-
-
-if [ -z "$TRICLINIC" ]; then
-    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
-else
-    echo "triclinic parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
-    echo "" >&2
-    # Otherwise, this is a triclinic (non orthoganal) crystal basis.
-    # LAMMPS represents triclinic symmetry using a different set of parameters
-    # (lx,ly,lz,xy,xz,yz) than the PDB file format (alpha,beta,gamma).
-    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_X xlo xhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_Y ylo yhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_Z zlo zhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ xy xz yz" >> "$OUT_FILE_DATA"
-    #echo "a,b,c,alpha,beta,gamma = $BOXSIZE_A,$BOXSIZE_B,$BOXSIZE_C,$ALPHA,$BETA,$GAMMA"
-fi
-echo "" >> "$OUT_FILE_DATA"
-
-
-
-
-
-if [ -s "$data_masses" ]; then
-    echo "Masses" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_masses" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    echo "WARNING: missing file \"$data_masses\"" >&2
-fi
-
-if [ -s "$data_pair_coeffs" ]; then
-    echo "Pair Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_pair_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    PAIR_COEFFS_IN_DATA="true"
-fi
-if [ -s "$data_pairij_coeffs" ]; then
-    echo "PairIJ Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_pairij_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    PAIR_COEFFS_IN_DATA="true"
-fi
-if [ -n "$PAIR_COEFFS_IN_DATA" ]; then
-    if [ ! -s "$in_settings" ] || (! grep -q pair_coeff "$in_settings"); then
-        echo "WARNING: no pair coeffs have been set!" >&2
-    fi
-fi
-
-
-
-if [ -s "$data_bond_coeffs" ]; then
-    echo "Bond Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bond_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NBONDTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q bond_coeff "$in_settings") ); then
-        echo "WARNING: no bond coeff have been set!" >&2
-    fi
-fi
-
-
-if [ -s "$data_angle_coeffs" ]; then
-    echo "Angle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NANGLETYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q angle_coeff "$in_settings") ); then
-        echo "WARNING: no angle coeffs have been set!" >&2
-    fi
-fi
-
-if [ -s "$data_dihedral_coeffs" ]; then
-    echo "Dihedral Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_dihedral_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NDIHEDRALTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q dihedral_coeff "$in_settings") ); then
-        echo "WARNING: no dihedral coeffs have been set!" >&2
-    fi
-fi
-
-if [ -s "$data_improper_coeffs" ]; then
-    echo "Improper Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_improper_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NIMPROPERTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q improper_coeff "$in_settings") ); then
-        echo "WARNING: no improper coeffs have been set!" >&2
-    fi
-fi
-
-
-# data file sections specific to class2 force-fields:
-
-if [ -s "$data_bondbond_coeffs" ]; then
-    echo "BondBond Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondbond_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bondangle_coeffs" ]; then
-    echo "BondAngle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondangle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_middlebondtorsion_coeffs" ]; then
-    echo "MiddleBondTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_middlebondtorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_endbondtorsion_coeffs" ]; then
-    echo "EndBondTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_endbondtorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angletorsion_coeffs" ]; then
-    echo "AngleTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angletorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angleangletorsion_coeffs" ]; then
-    echo "AngleAngleTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angleangletorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bondbond13_coeffs" ]; then
-    echo "BondBond13 Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondbond13_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angleangle_coeffs" ]; then
-    echo "AngleAngle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angleangle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-
-if [ -s "$data_atoms" ]; then
-    if [ -n "$ATOM_STYLE" ]; then
-	echo "Atoms # $ATOM_STYLE" >> "$OUT_FILE_DATA"
-    else
-	echo "Atoms # full" >> "$OUT_FILE_DATA"
-    fi
-    #if [ -s "$tmp_atom_coords" ]; then
-    #    echo "# (Note: x,y,z coordinates may overlap and can be modified later.)" >> "$OUT_FILE_DATA"
-    #else
-    #    echo "" >> "$OUT_FILE_DATA"
-    #fi
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_atoms" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    echo "WARNING: missing file \"$data_atoms\"" >&2
-fi
-
-if [ -s "$data_ellipsoids" ]; then
-    echo "Ellipsoids" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_ellipsoids" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_triangles" ]; then
-    echo "Triangles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_triangles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_lines" ]; then
-    echo "Lines" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_lines" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_velocities" ]; then
-    echo "Velocities" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_velocities" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "Velocities" >> "$OUT_FILE_DATA"
-#    echo "" >> "$OUT_FILE_DATA"
-#    awk '{print $1 " 0.0 0.0 0.0"}' < "$data_atoms" >> "$OUT_FILE_DATA"
-#    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bonds" ]; then
-    echo "Bonds" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bonds" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_bonds\"" >&2
-fi
-
-
-
-if [ -s "$data_angles" ]; then
-    echo "Angles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_angles\"" >&2
-fi
-
-if [ -s "$data_dihedrals" ]; then
-    echo "Dihedrals" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_dihedrals" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_dihedrals\"" >&2
-fi
-
-if [ -s "$data_impropers" ]; then
-    echo "Impropers" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_impropers" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_impropers\"" >&2
-fi
-
-
-
-
-
-
-rm -f $OUT_FILE_INPUT_SCRIPT
-
-if [ -s "$in_init" ]; then
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$in_init" $OUT_FILE_INIT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "# ----------------- Init Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "include \"$OUT_FILE_INIT\"" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "# \"$in_init\" typically contains various styles, dimensions, and units:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$in_init\"" >> $OUT_FILE_INPUT_SCRIPT
-    #cat "$in_init" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-fi
-
-
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Atom Definition Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "read_data \"$OUT_FILE_DATA\"" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Settings Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-
-if [ -s "$in_settings" ]; then
-    #echo "# \"$in_settings\" typically contains coeffs, fixes, groups & modify commands:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$in_settings\"" >> $OUT_FILE_INPUT_SCRIPT
-    #cat "$in_settings" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$in_settings" $OUT_FILE_SETTINGS
-    echo "include \"$OUT_FILE_SETTINGS\"" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-fi
-
-
-if [ -s "$tmp_atom_coords" ]; then
-
-    NATOMS=`awk '/^\\\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-    NATOMCRDS=`awk '{if (NF>=3) natom+=1} END{print(natom)}' < "$tmp_atom_coords"`
-    if [ $NATOMS -ne $NATOMCRDS ]; then
-        echo "Error: Number of atoms in coordinate file provided by user ($NATOMCRDS)" >&2
-        echo "does not match the number of atoms generated in ttree file ($NATOMS)" >&2
-        exit 14
-    fi
-
-    # Copy the coordinates in $tmp_atom_coords into $OUT_FILE_DATA
-    rm -f "$OUT_FILE_COORDS"
-    if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/raw2data.py -ignore-atom-id " $ATOM_STYLE_ARG "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then
-        ERR_INTERNAL
-    fi
-    mv -f "$OUT_FILE_COORDS" "$OUT_FILE_DATA"
-    echo "copied atomic coordinates into $OUT_FILE_DATA"
-
-    # Previously, in earlier versions of moltemplate, we used to
-    # create a new input script containing "set" commands which the
-    # user was supposed to tell LAMMPS to read using an "include" command.
-    # If for some reason, you want to go back to doing it that way, then
-    # uncomment the following 6 lines:
-    #
-    #rm -f "$OUT_FILE_COORDS"
-    #awk '{if (NF>=3) {natom++; print "set atom "natom"  x "$1"  y "$2"  z "$3"  image 0 0 0"}}' < "$tmp_atom_coords" >> "$OUT_FILE_COORDS"
-    #echo "# Load the atom coordinates:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$OUT_FILE_COORDS\"" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-else
-    rm -f "$OUT_FILE_COORDS"
-#    echo "Warning: (moltemplate.sh)" >&2
-#    echo "         Atomic coordinates were not supplied externally" >&2
-#    echo "         (for example using the \"-pdb\" or \"-xyz\" arguments)." >&2
-#    echo "         Hopefully you used rot(), trans() lttree commands to move" >&2
-#    echo "         molecules to non-overlapping positions." >&2
-fi
-
-
-
-
-# ############## CLEAN UP ################
-
-# A lot of files have been created along the way.
-# However only a few of them are actually useful.
-#
-# Optional: clean up some non-essential temporary
-#           files created by running ttree
-# We move the non-essential files into a different directory
-# (but we don't delete them).
-
-if [ ! -d output_ttree ]; then
-    mkdir output_ttree
-fi
-
-
-
-
-# Move temporary files into the "output_ttree/" directory:
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-rm -f ttree_replacements.txt >/dev/null 2>&1 || true
-for file in $MOLTEMPLATE_TEMP_FILES; do
-    if [ -e "$file" ]; then
-        rm -f "output_ttree/$file" >/dev/null 2>&1 || true
-        #echo "file=\"$file\""
-        mv "$file" output_ttree/ >/dev/null 2>&1 || true
-    fi
-done
-IFS=$OIFS
-
-
-
-
-
-
-# ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################
-
-
-# N_data_prefix=`expr length "$data_prefix"` <-- not posix compliant. AVOID
-N_data_prefix=${#data_prefix}  #<-- works even if $data_prefix contains spaces
-#for file_name in "${data_prefix}"*; do
-ls "${data_prefix}"* 2> /dev/null | while read file_name; do
-    #If using bash:
-    #SECTION_NAME="${file_name:$N_data_prefix}"
-    #If using sh:
-    #SECTION_NAME=`expr substr "$file_name" $(($N_data_prefix+1)) 1000000` <-- not posix compliant. AVOID
-    SECTION_NAME=`echo "" | awk "END{print substr(\"$file_name\",$((N_data_prefix+1)),1000000)}"`
-    # Create a new section in the data file
-    # matching the portion of the name of
-    # the file after the data_prefix.
-    echo "" >> "$OUT_FILE_DATA"
-    echo "$SECTION_NAME" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$file_name" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    mv -f "$file_name" output_ttree/
-done
-
-					  
-
-if [ -e "$data_prefix_no_space" ]; then
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_prefix_no_space" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    mv -f "$data_prefix_no_space" output_ttree/
-fi
-
-
-
-if [ -e "$OUT_FILE_DATA" ]; then
-    mv -f "$OUT_FILE_DATA" "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
-    #dos2unix < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
-    tr -d '\r' < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
-    rm -f "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
-fi
-
-
-
-
-
-#N_in_prefix=`expr length "$in_prefix"` <-- not posix compliant. AVOID.
-N_in_prefix=${#in_prefix}  #<-- works even if $in_prefix contains spaces
-#for file_name in "${in_prefix}"*; do
-ls "${in_prefix}"* 2> /dev/null | while read file_name; do
-    #If using bash:
-    #SECTION_NAME="${file_name:$N_in_prefix}"
-    #If using sh:
-    #SECTION_NAME=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000` <-- not posix compliant. AVOID
-    SECTION_NAME=`echo "" | awk "END{print substr(\"$file_name\",$((N_in_prefix+1)),1000000)}"`
-    #FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'`
-    FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'|sed 's/ /./g'`
-    # Create a new section in the lammps input script
-    # matching the portion of the name of
-    # the file after the in_prefix.
-    echo "" >> "$OUT_FILE_INPUT_SCRIPT"
-    echo "# ----------------- $SECTION_NAME Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$file_name" "${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}"
-
-    echo "" >> "$OUT_FILE_INPUT_SCRIPT"
-    echo "include \"${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}\"" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> "$OUT_FILE_INPUT_SCRIPT"
-    mv -f "$file_name" output_ttree/
-done
-
-if [ -e "$in_prefix_no_space" ]; then
-    echo "" >> "$OUT_FILE_INPUT_SCRIPT"
-    cat "$in_prefix_no_space" >> "$OUT_FILE_INPUT_SCRIPT"
-    echo "" >> "$OUT_FILE_INPUT_SCRIPT"
-    mv -f "$in_prefix_no_space" output_ttree/
-fi
-
-
-# Swap the order of atom types I, J in all "pair_coeff I J ..." commands
-# whenever I > J.  Do this for every input script file generated by moltemplate.
-# (Perhaps later I'll check to make sure the user did not specify contradictory
-#  "pair_coeff I J ..." and "pair_coeff J I ..." commands, but I won't do it
-#  here, because at this point we've thrown away the original atom type names,
-#  so there's no easy way to explain the problem to the user if there is one.)
-
-echo "" > input_scripts_so_far.tmp
-
-for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS"; do
-    if [ -s "$file_name" ]; then
-        echo "postprocessing file \"$file_name\"" >&2
-        if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name.tmp"; then
-            ERR_INTERNAL
-        fi
-        echo "" >&2
-
-        mv -f "$file_name.tmp" "$file_name"
-        #cat "$file_name" >> input_scripts_so_far.tmp
-        #dos2unix < "$file_name" >> input_scripts_so_far.tmp
-        tr -d '\r' < "$file_name" >> input_scripts_so_far.tmp
-
-        # Delete all "bond_style" statements when no bond types are defined
-        if [ -z "$NBONDTYPES" ]; then
-            awk '{if ($1!="bond_style") print $0}' < "$file_name" > "${file_name}.tmp"
-            mv -f "$file_name.tmp" "$file_name"
-        fi
-        # Delete all "angle_style" statements when no angle types are defined
-        if [ -z "$NANGLETYPES" ]; then
-            awk '{if ($1!="angle_style") print $0}' < "$file_name" > "${file_name}.tmp"
-            mv -f "$file_name.tmp" "$file_name"
-        fi
-        # Delete all "dihedral_style" statements when no dihedral types are defined
-        if [ -z "$NDIHEDRALTYPES" ]; then
-            awk '{if ($1!="dihedral_style") print $0}' < "$file_name" > "${file_name}.tmp"
-            mv -f "$file_name.tmp" "$file_name"
-        fi
-        # Delete all "improper_style" statements when no improper types are defined
-        if [ -z "$NIMPROPERTYPES" ]; then
-            awk '{if ($1!="improper_style") print $0}' < "$file_name" > "${file_name}.tmp"
-            mv -f "$file_name.tmp" "$file_name"
-        fi
-    fi
-done
-
-
-# Process any custom input script files created by the user afterwards
-#ls "${OUT_FILE_INPUT_SCRIPT}"* 2> /dev/null | while read file_name; do
-for file_name in "${OUT_FILE_INPUT_SCRIPT}."*; do
-    if [ "$file_name" = "$OUT_FILE_INIT" ] || [ $file_name = "$OUT_FILE_INPUT_SCRIPT" ] || [ $file_name = "$OUT_FILE_SETTINGS" ]; then
-        continue
-    fi
-    if [[ "$file_name" == *.tmp ]]; then
-	continue
-    fi
-    if [[ "$file_name" == *.template ]]; then
-	continue
-    fi
-    echo "postprocessing file \"$file_name\"" >&2
-    if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name.tmp"; then
-        ERR_INTERNAL
-    fi
-    echo "" >&2
-    mv "$file_name.tmp" "$file_name"
-    cat "$file_name" >> input_scripts_so_far.tmp
-done
-
-rm -f input_scripts_so_far.tmp
-
-
-
-
-# ############ Optional: Add a fake run section as an example ############
-
-
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Run Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# The lines above define the system you want to simulate." >> $OUT_FILE_INPUT_SCRIPT
-echo "# What you do next is up to you." >> $OUT_FILE_INPUT_SCRIPT
-echo "# Typically a user would minimize and equilibrate" >> $OUT_FILE_INPUT_SCRIPT
-echo "# the system using commands similar to the following:" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  ----   examples   ----" >> $OUT_FILE_INPUT_SCRIPT
-echo "#" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- minimize --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# minimize 1.0e-5 1.0e-7 1000 10000" >> $OUT_FILE_INPUT_SCRIPT
-echo "# (Note: Some fixes, for example \"shake\", interfere with the minimize command," >> $OUT_FILE_INPUT_SCRIPT
-echo "#        You can use the \"unfix\" command to disable them before minimization.)" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- declare time step for normal MD --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- run at constant pressure (Nose-Hoover)--" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0">>$OUT_FILE_INPUT_SCRIPT
-echo "#  -- ALTERNATELY, run at constant volume (Nose-Hoover) --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- ALTERNATELY, run at constant volume using Langevin dynamics. --" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- (This is good for sparse CG polymers in implicit solvent.)   --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix fxLAN all langevin 300.0 300.0 5000 48279" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix fxNVE all nve  #(<--needed by fix langevin)" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- Now, finally run the simulation --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# write_restart system_after_nvt.rst" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# write_restart system_after_npt.rst" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  ---- (end of examples) ----">> $OUT_FILE_INPUT_SCRIPT
-#echo "# It is the responsibility of the user to learn LAMMPS and specify these">>$OUT_FILE_INPUT_SCRIPT
-#echo "# these commands." >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-
-
-# Finally, if the -vmd argument was included, start up VMD and
-# view the system (using topotools to convert the
-
-if [ ! -z $RUN_VMD_AT_END ]; then
-
-    echo "topo readlammpsdata $OUT_FILE_DATA $ATOM_STYLE" > vmd_viz_moltemplate.tcl.tmp
-    bn=`basename $OUT_FILE_DATA .data`
-    echo "animate write psf $bn.psf" >> vmd_viz_moltemplate.tcl.tmp
-    vmd -e vmd_viz_moltemplate.tcl.tmp
-    rm -rf vmd_viz_moltemplate.tcl.tmp
-
-fi
diff --git a/tools/moltemplate/moltemplate/ttree.py b/tools/moltemplate/moltemplate/ttree.py
deleted file mode 100755
index 89777f3bdc..0000000000
--- a/tools/moltemplate/moltemplate/ttree.py
+++ /dev/null
@@ -1,5245 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-      ttree.py is a simple program for recursively generating large redundant
-      text files (such as data files read by molecular simulation programs)
-      from small (non-redundant) text files (such as molecule definitions
-      and force-field parameters).
-
-      By default, the large number of unique template variables generated
-      in the process are automatically substituted with integers
-      (or other numeric counters, all of which can be overridden),
-      rendered, and the rendered templates are written to a file.
-
-BasicUI  This section of the code contains the user interface for ttree
-         when run as a stand-alone program, as described above.  (This
-         section of code contains the "if __name__ == '__main__':" code block.)
-
--- Data Types --
-
-StaticObj   Static nodes are data structures used to store ttree class definitions.
-                (Static nodes are useful for defining molecule types or
-                 namespaces in LAMMPS or other molecular simulation programs.)
-         The nodes themselves are stored in a tree of nested class definitions.
-         Static variables (such as "@atom:C") are also associated with
-         StaticObjs.
-
-InstanceObj   Instance nodes are created when a user creates one (or many)
-         copies of a class, using the "new" command.
-         These classes in turn may instantiate other classes.
-            (Example: A user may manually instantiate several copies of a
-                      molecule, such as a protein, however each of those
-                      molecules may contain molecular subunits, such as
-                      amino acids, which are automatically instantiated.)
-         Instance variables (such as "$atom:CA") are also associated with
-         InstanceObjs.
-
-"""
-
-import sys
-from collections import defaultdict
-import operator
-import random
-#import gc
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-#   -- ttree_lex.py --
-# TtreeShlex is a backwards-compatible version of python's standard shlex module
-# It has the additional member: "self.wordterminators", which overrides
-# the "self.wordchars" member.  This enables better handling of unicode
-# characters by allowing a much larger variety of characters to appear
-# in words or tokens parsed by TtreeShlex.  Otherwise it is identical to shlex.
-try:
-    from .ttree_lex import TtreeShlex, SplitQuotedString, EscCharStrToChar, \
-        SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, HasWildcard, \
-        InputError, ErrorLeader, OSrcLoc, TextBlock, VarRef, VarBinding, \
-        TemplateLexer
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import *
-
-
-if sys.version < '2.6':
-    raise InputError('Error: Using python ' + sys.version + '\n'
-                     '       Alas, you must upgrade to a newer version of python (2.7 or later).')
-elif sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version (' +
-                     sys.version + ').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2016-9-21\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-
-
-if sys.version > '3':
-    import io
-else:
-    import cStringIO
-
-
-# We keep track of the program name and version.
-# (This is only used for generating error messages.)
-#g_filename = 'ttree.py'
-g_filename = __file__.split('/')[-1]
-g_module_name = g_filename
-if g_filename.rfind('.py') != -1:
-    g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str = '2016-12-21'
-g_version_str = '0.85.0'
-
-
-class ClassReference(object):
-    """ Every class defined by the user (stored in an StaticObj data structure)
-    may contain references to other classes (ie. other StaticObjs).
-    (Note: All of these StaticObjs are stored in the same tree, the
-     global static tree.)
-    Examples:
-       Whenever an instance of a class is created, this may automatically spawn
-    the creation of additional classes (which are instantiated because a 'new'
-    command appeared within the first class's definition).  These are stored in
-    the "StaticObj.instance_commands[i].class_ref" attribute.
-       Similarly, each class (StaticObj) can optionally inherit some of its
-    traits (consisting of write() and new commands) from one or more
-    "class_parents" (also StaticObjs).  A list of these parents is stored in the
-    "StaticObj.class_parents" attribute.  In both cases (self.instance_commands
-    or self.class_parents) we need to store a pointer to the StaticObj(s)
-    corresponding to the instance-childen or class-parents.
-    (This stored in self.statobj).
-    However, for the purposes of debugging and interactivity, it is also
-    convenient to permanently keep track of the string that the user used to
-    specify the name/location of that class/StaticObj
-    (stored in self.statobj_str), in addition to the location
-    in the file where that string occurs (stored in self.srcloc)."""
-
-    __slots__ = ["statobj_str", "srcloc", "statobj"]
-
-    def __init__(self,
-                 statobj_str=None,
-                 srcloc=None,
-                 statobj=None):
-        self.statobj_str = statobj_str
-        if srcloc is None:
-            self.srcloc = OSrcLoc('', -1)
-        else:
-            self.srcloc = srcloc
-        self.statobj = statobj
-
-    # def __repr__(self):
-    #    return repr((self.statobj_str, self.srcloc))
-
-
-# "Command"s are tasks to carry out.
-# (...either immediately, or later during instantiation)
-# Commands are used to write to files, create new instances, delete instances,
-# or custom commands to modify an instance of a class.
-# (For example "instance = new Class.move(1,0,0).rot(45,0,0,1)"
-#  The ".move(1,0,0)" and ".rot(45,0,0,1)" commands are "stackable" and
-#  have similar syntax to member functions in C++, JAVA, Python.)
-
-class Command(object):
-    __slots__ = ["srcloc"]
-
-    def __init__(self, srcloc=None):
-        self.srcloc = srcloc
-
-    # COMMENTING OUT: "COUNT" AND "ORDER" ARE NO LONGER NEEDED
-
-    #count = 0
-    # def __init__(self, srcloc=None):
-    #    self.srcloc = srcloc
-    #    # The "order" member is a counter that keeps track of the order
-    #    #  in which the Command data types are created (issued by the user).
-    #    Command.count += 1
-    #    self.order = Command.count
-    # def __lt__(self, x):
-    #    return self.order < x.order
-
-
-class WriteFileCommand(Command):
-    """ WriteFileCommand
-
-    filename  This is the name of the file that will be written to
-               when the command is executed.
-    tmpl_list  This is the contents of what will be written to the file.
-               Text strings are often simple strings, however more
-               generally, they can be strings which include other variables
-               (ie templates).  In general, templates are lists of alternating
-               TextBlocks and VarRefs, (with additional tags and data to
-               identify where they occur in in the original user's files).
-
-    """
-    __slots__ = ["filename", "tmpl_list"]
-
-    def __init__(self,
-                 filename=None,
-                 tmpl_list=None,
-                 srcloc=None):
-        self.filename = filename
-        if tmpl_list is None:
-            self.tmpl_list = []
-        else:
-            Command.__init__(self, srcloc)
-            self.tmpl_list = tmpl_list
-
-    def __str__(self):
-        if self.filename:
-            return 'WriteFileCommand(\"' + self.filename + '\")'
-        else:
-            return 'WriteFileCommand(NULL)'
-
-    def __copy__(self):
-        tmpl_list = []
-        CopyTmplList(self.tmpl_list, tmpl_list)  # CHECK:IS_MEMORY_WASTED_HERE?
-        return WriteFileCommand(self.filename, tmpl_list, self.srcloc)
-
-
-class InstantiateCommand(Command):
-    """ InstantiateCommand is a simple tuple-like datatype used to
-    store pairs of names (strings, stored in self.name),
-    and ClassReferences (see above, stored in self.class_ref).n
-    The "suffix" argument is an optional string which may contain
-    additional instructions how to instantiate the object.
-
-    """
-
-    __slots__ = ["name",
-                 "class_ref",
-                 "instobj"]
-
-    def __init__(self,
-                 name=None,
-                 class_ref=None,
-                 srcloc=None,
-                 instobj=None):
-        Command.__init__(self, srcloc)
-        self.name = name
-        # if class_ref is None:
-        #    self.class_ref = ClassReference()
-        # else:
-        self.class_ref = class_ref
-        self.instobj = instobj
-
-    def __str__(self):
-        return 'InstantiateCommand(' + self.name + ')'
-
-    def __copy__(self):
-        return InstantiateCommand(self.name,
-                                  self.class_ref,
-                                  self.srcloc,
-                                  self.instobj)
-
-
-class DeleteCommand(Command):
-    __slots__ = []
-
-    def __init__(self,
-                 srcloc=None):
-        Command.__init__(self, srcloc)
-
-    def __str__(self):
-        return 'DeleteCommand()'
-
-    def __copy__(self):
-        return DeleteCommand(self.srcloc)
-
-
-class StackableCommand(Command):
-    """ StackableCommand is a class for storing commands
-    that effect the environment of the object being created.
-    The combined effect of these commands can be thought of as a "stack"
-    Commands can be pushed on the stack, or popped off
-
-    The actual commands themselves are represented by the "contents" member
-    which is usually a text string.
-    ttree.py does not attempt to understand the content of these commands.
-    That job is left up to the __main__ module.  (IE. whatever script that
-    happens to be importing ttree.py.  If there is no script, and
-    ttree.py IS the main module, then it simply ignores these commands.)
-
-    """
-
-    __slots__ = ["context_node"]
-
-    def __init__(self,
-                 srcloc,
-                 context_node=None):
-        Command.__init__(self, srcloc)
-        # if multiple stacks are present, then use "context_node"
-        self.context_node = context_node
-        # as a key to identify which stack you want
-        # the command to modify
-
-
-class PushCommand(StackableCommand):
-
-    __slots__ = ["contents"]
-
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        StackableCommand.__init__(self, srcloc, context_node)
-        self.contents = contents
-
-    def __copy__(self):
-        return PushCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushCommand(' + str(self.contents) + ')'
-
-
-class PushRightCommand(PushCommand):
-    __slots__ = []
-
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        PushCommand.__init__(self, contents, srcloc, context_node)
-
-    def __copy__(self):
-        return PushRightCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushRightCommand(' + str(self.contents) + ')'
-
-
-class PushLeftCommand(PushCommand):
-    __slots__ = []
-
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        PushCommand.__init__(self, contents, srcloc, context_node)
-
-    def __copy__(self):
-        return PushLeftCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushLeftCommand(' + str(self.contents) + ')'
-
-
-class PopCommand(StackableCommand):
-    __slots__ = ["partner"]
-
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        StackableCommand.__init__(self, srcloc, context_node)
-        self.partner = partner
-
-    def __copy__(self):
-        return PopCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopCommand(' + str(self.partner.contents) + ')'
-
-
-class PopRightCommand(PopCommand):
-    __slots__ = []
-
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        PopCommand.__init__(self, partner, srcloc, context_node)
-        assert((partner is None) or isinstance(partner, PushRightCommand))
-
-    def __copy__(self):
-        return PopRightCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopRightCommand(' + str(self.partner.contents) + ')'
-
-
-class PopLeftCommand(PopCommand):
-    __slots__ = []
-
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        PopCommand.__init__(self, partner, srcloc, context_node)
-        assert((partner is None) or isinstance(partner, PushLeftCommand))
-
-    def __copy__(self):
-        return PopLeftCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopLeftCommand(' + str(self.partner.contents) + ')'
-
-
-# The ScopeCommand, ScopeBegin, and ScopeEnd commands are useful to designate
-# which commands belong to a particular class definition (or class instance).
-# (This is useful later on, when a linear list of commands has been created.)
-# They are simply markers an do not do anything.  These classes can be ignored.
-class ScopeCommand(Command):
-    __slots__ = ["node"]
-
-    def __init__(self,
-                 node,
-                 srcloc):
-        Command.__init__(self, srcloc)
-        self.node = node
-        #self.srcloc = srcloc
-
-    def __copy__(self):
-        return ScopeCommand(self.node, self.srcloc)
-
-    def __str__(self):
-        if self.node:
-            return 'ScopeCommand(' + self.node.name + ')'
-        else:
-            return 'ScopeCommand(None)'
-
-
-class ScopeBegin(ScopeCommand):
-    __slots__ = []
-
-    def __init__(self, node, srcloc):
-        ScopeCommand.__init__(self, node, srcloc)
-
-    def __copy__(self):
-        return ScopeBegin(self.node, self.srcloc)
-
-    def __str__(self):
-        if self.node:
-            return 'ScopeBegin(' + NodeToStr(self.node) + ')'
-        else:
-            return 'ScopeBegin(None)'
-
-
-class ScopeEnd(ScopeCommand):
-    __slots__ = []
-
-    def __init__(self, node, srcloc):
-        ScopeCommand.__init__(self, node, srcloc)
-
-    def __copy__(self):
-        return ScopeEnd(self.node, self.srcloc)
-
-    def __str__(self):
-        if self.node:
-            return 'ScopeEnd(' + NodeToStr(self.node) + ')'
-        else:
-            return 'ScopeEnd(None)'
-
-
-# COMMENTING OUT: NOT NEEDED AT THE MOMENT
-# class VarAssignCommand(Command):
-#    """ VarAssignCommand
-#
-#    This class is used whenever the user makes an explicit request to assign
-#    a variable to a value (values are text strings).
-#
-#    var_ref    The variable name (tecnically speaking, I call this
-#                 a variable descriptor string and it includes at least one of
-#                 the following: the name of a leaf node, a category node name,
-#                 and category name)
-#               the location in the file where variable appears, and (eventually
-#               after subsequent lookup), references to the leaf_node, cat_node,
-#               "Category", and "VarBinding" data structures associated with it.
-#    text_tmpl  Text strings are often simple strings, however more
-#               generally, they can be strings which include other variables
-#               (ie templates).  In general, templates are lists of alternating
-#               TextBlocks and VarRefs, (with additional tags and data to
-#               identify where they occur in in the original user's files).
-#
-#    """
-#    __slots__=["var_ref","text_tmpl"]
-#
-#    def __init__(self,
-#                 #command_name = '=',  <-- ?!?
-#                 var_ref = None,
-#                 text_tmpl=None):
-#        Command.__init__(self, srcloc)
-#        self.var_ref = var_ref
-#        self.text_tmpl = text_tmpl
-
-
-class ModCommand(object):
-    __slots__ = ["command", "multi_descr_str"]
-
-    def __init__(self,
-                 command,
-                 multi_descr_str):
-        self.command = command
-        self.multi_descr_str = multi_descr_str
-
-    def __str__(self):
-        return 'ModCommand(' + str(self.command) + ')'
-
-    def __copy__(self):
-        return ModCommand(self.command.__copy__(), self.multi_descr_str)
-
-
-def CopyTmplList(source_tmpl_list, dest_cpy):
-    for entry in source_tmpl_list:
-        if isinstance(entry, TextBlock):
-            dest_cpy.append(entry)  # Then make a shallow copy
-            # (pointer assignment) to the text
-            # block (Text blocks do not change
-            # during instantiation.)
-        elif isinstance(entry, VarRef):
-            assert(len(entry.prefix) > 0)
-            if entry.prefix[0] == '@':  # '@' vars refer to static data
-                dest_cpy.append(entry)  # Then make a shallow copy
-                # pointer assignment) to the static
-                # variable. (Static variables do
-                # not change during instantiation.)
-
-            elif entry.prefix[0] == '$':  # new '$' vars are created
-                                         # during every instantiation.
-
-                # var_refs do change when you instantiate them.  So
-                # create a new VarRef object, and copy the attributes.
-                var_ref = VarRef(entry.prefix,
-                                 entry.descr_str,
-                                 entry.suffix,
-                                 entry.srcloc)
-                # Note: for instance variables ('$' vars)
-                #       "entry.nptr" should not contain
-                #       any data yet, so we just ignore it.
-                # I assert this below:
-                assert((entry.nptr.cat_node is None) and
-                       (entry.nptr.leaf_node is None))
-
-                dest_cpy.append(var_ref)
-            else:
-                assert(False)  # prefix[0] should be either '@' or '$'
-        else:
-            assert(False)  # type(entry) should be either TextBlock or VarRef
-
-
-def RecursiveJoin(tokens_expr, delimiter=''):
-    """ RecursiveJoin() converts a tree-like list/tuple of tokens, for example:
-    ['a ', ('tree', '-', ['like', 'container']), [[' '], 'of'], ' strings']
-    to an ordinary string, eg:
-    'a tree-like container of strings'
-    This behavees similarly to  "reduce(lambda a, b: a+b, tokens)",
-    except that it works with arbitrarily nested lists/tuples."""
-    text = ''
-    if isinstance(tokens_expr, basestring):
-        return tokens_expr
-    else:
-        text_lstr = []
-        for i in range(0, len(tokens_expr)):
-            text.append(TokensToStr(tokens_expr[i]))
-        return ''.join(text_lstr, delimiter)
-
-
-#----------------------------------------------------------
-#----------------------------------------------------------
-#    The following code is specific to ttree.
-#
-#    (Up until this point, we have only defined
-#    a few simple general text parsing routines.)
-#----------------------------------------------------------
-#----------------------------------------------------------
-
-
-def PtknsToStr(path_tokens):
-    """
-    There are three ways to store paths:
-      As a single string: '/Protein/Phe/Ca'  <- the format entered by the user
-      As a list of tokens ['Protein', 'Phe', 'Ca'] <- split into tokens
-      As a list of nodes in a tree (pointers to nodes in a tree hierarchy)
-    This function converts between the first two formats.
-    """
-    text = ''
-    if len(path_tokens) > 0:
-        text = path_tokens[0]
-        for i in range(1, len(path_tokens)):
-            text += '/' + path_tokens[i]
-    else:
-        text = ''
-    return text
-
-
-def StrToPtkns(path_string):
-    """ The inverse of PtknsToStr(), this function splits a string like
-        '/usr/local/../bin/awk' into ['usr','local','..','bin','awk'].
-        For illustrative purposes only. Use text.split('/') directly instead."""
-    return orig_text.split('/')
-
-
-def FindChild(name, node, dbg_loc):
-    """ FindChild looks over the list of node.children to find a child
-    which matches the name given in the first argument.
-    If it is not found, it returns None.
-       Note: I have not yet specified what kind of nodes FindChild() operates
-    on.  Both StaticObjs and InstanceObjs have self.children and self.parent.
-    However only StaticObjs have "self.class_parents".
-    ("class_parents" are "parents" in the object-oriented sense.)
-    If "node" (2nd argument) happens t be an StaticObj, this means it also
-    We must search over the children of these class_parents as well.
-
-          Terminology used here differs from Object Oriented Programming
-
-    Children in node.children are not children in the object-oriented
-    programming sense.  However, in OOP, "children" are objects that share all
-    of the traits of their ancestors (and may have additionl traits as well).
-    I have implemented OOP style children and parents, but this informtion
-    is stored in "node.class_parents", instead of "node.parents".
-       For comparison, instantiated nodes (InstanceObjs) are different.  Altough
-    instantiated classes (InstanceObjs) have access to the attributes of the
-    class_parents of the StaticObjs that define them, they do not remember the
-    ownership of that data.  (It just gets merged with their own member data,
-    including their .children.)
-       Hence we must treat StaticObjs carefully because their are two ways we can
-    access child data.  We should loop over both of them.  We do that below:
-    """
-
-    child = node.children.get(name)
-
-    if child:
-        return child
-
-    if isinstance(node, StaticObj):
-
-        # The object-oriented inheritance stuff appears here.
-        # If you don't care about OOP or inheritance,
-        # then comment out the loop that follows:
-
-        # Search recursively over the "children" (ie attributes or members)
-        # belonging to any OOP ancestors of this node.
-        for class_parent in node.class_parents:
-            child = FindChild(name, class_parent, dbg_loc)
-            if child != None:
-                return child
-        for namespace_node in node.namespaces:
-            child = FindChild(name, namespace_node, dbg_loc)
-            if child != None:
-                return child
-    else:
-        assert(isinstance(node, InstanceObjBasic))
-
-    # Otherwise, a child name match was not found
-    return None
-
-
-def FollowPath(path_tokens, starting_node, dbg_loc):
-    """ FollowPath() returns the "last_node", a node whose position in the
-        tree is indicated by a list of path_tokens, describing the names
-        of nodes connecting "starting_node" to "last_node".
-        If it one of the strings in the list of path_tokens turns out
-        not to match then names of classes in the tree, then this function
-        returns the last_node that did match before the error occurred,
-        as well as an integer which stores the number of tokens in
-        the path_tokens list which were successfully processed.
-        In other words, the list of node naes is not a full path, but the
-        relative path that takes you from one node (not necessarily the root)
-        to another.  Return Value:
-           Ideally, each node in the list should be a parent or a child of the
-        previous node. (See comment for PathTokensToStr(), for more details.)
-        This function returns the number of path_tokens successfully
-        parsed.  Under normal termination, this is len(path_tokens).
-        If the path can not be followed (because at some point, a child
-        or parent does not exist), then this function returns a number
-        smaller than len(path_tokens).
-        We let the caller handle undefined paths. """
-
-    #print('    FollowPath() invoked on: ', path_tokens)
-
-    if len(path_tokens) == 0:
-        return 0, starting_node
-
-    node = starting_node
-    # Is this path a relative path, or a full path?
-    # If the path-string began with '/', then it's a full path.  This means
-    # that after processing by split('/'), the first token will be ''
-    # Example:       path_tokens='/Prot/Alanine'.split('/')
-    #            --> path_tokens[0] == ''
-    if path_tokens[0] == '':
-        # In that case, then take us to the root node:
-        while node.parent != None:
-            node = node.parent
-            #sys.stdout.write('FollowPath(): Retreating to node \"'+node.name+'\"\n')
-        i0 = 1  # <- We've just processed the first token.  Skip over it later.
-    else:
-        i0 = 0
-
-    i = i0
-    while i < len(path_tokens):
-
-        if path_tokens[i] == '..':
-            if node.parent is None:
-                return i, node  # <-return the index into the token list
-                #   Caller will know that something went awry
-                #   if the return value is not equal to the
-                #   length of the token list
-            else:
-                node = node.parent
-            i += 1
-
-        elif path_tokens[i] == '...':
-
-            node_before_ellipsis = node
-            if i == len(path_tokens) - 1:
-                return i, node_before_ellipsis
-
-            search_target = path_tokens[i + 1]
-            # Now search over the "children" of this node
-            # for one who's name matches path_tokens[i].
-            # If not found, then move up to the parent node's children.
-            # (This is not an exhaustive tree search. Only the nodes which
-            #  are immediate children of this node's parents are searched.)
-            while node != None:
-                child = FindChild(search_target, node, dbg_loc)
-                if child is None:
-                    node = node.parent
-                else:
-                    node = child
-                    break
-
-            if node is None:
-                #   Caller will know that something went awry if the return
-                #   value is not equal to the length of the token list.
-                return i, node_before_ellipsis
-
-            i += 2
-
-        # <-Note we ignore empty tokens from now on.
-        elif path_tokens[i] in ('', '.'):
-            # (Same convention is used in specifying a
-            # directory in a filesystem, eg. using /usr/local
-            # or /usr//local or /usr/./local.  These are all equivalent.)
-            i += 1
-
-        else:
-
-            # Now search over the "children" of this
-            # node for one who's name matches path_tokens[i].
-            child = FindChild(path_tokens[i], node, dbg_loc)
-
-            if child is None:
-                # In that case, return with the node_list incomplete.
-                # Let the caller check to see if something went wrong.
-                return i, node  # <-return the index into the token list (i)
-                #   Caller will know that something went awry
-                #   if the return value is not equal to the
-                #   length of the token list
-            else:
-                node = child
-
-            i += 1
-
-            if node.IsDeleted():
-                #sys.stderr.write('(debug_msg: encountered deleted node: \"'+node.name+'\")\n')
-                break
-
-    return len(path_tokens), node
-
-
-def PtknsToNode(path_tokens, starting_node, dbg_loc):
-    """ PtknsToNode() is identical to def FollowPath() except
-    that it raises syntax-error exceptions if the path is undefined."""
-
-    i_last_ptkn, last_node = FollowPath(path_tokens, starting_node, dbg_loc)
-
-    if i_last_ptkn < len(path_tokens):
-        # assert(isinstance(last_node,StaticObj)) <--why did I assert this?
-        # seems wrong
-
-        if (last_node.parent is None) and (path_tokens[i_last_ptkn] == '..'):
-            # In that case, we tried to back out beyond the root of the tree.
-            raise InputError('Error(' + g_module_name + '.PtknsToNode()):\n'
-                             '        Invalid variable/class name:\n'
-                             '        \"' + PtknsToStr(path_tokens) + '\" located near ' + ErrorLeader(
-                                 dbg_loc.infile, dbg_loc.lineno) + '\n'
-                             '       There are too many \"..\" tokens in the path string.')
-
-        elif path_tokens[i_last_ptkn] == '...':
-            if i_last_ptkn + 1 == len(path_tokens):
-                raise InputError('Error(' + g_module_name + '.PtknsToNode()):\n'
-                                 '       Error in ' +
-                                 ErrorLeader(dbg_loc.infile,
-                                             dbg_loc.lineno) + '\n'
-                                 '       Expected name following \"...\"\n')
-            else:
-                search_target = path_tokens[i_last_ptkn + 1]
-                # In that case, we were unable to find the node referenced by
-                # "..."
-                raise InputError('Error(' + g_module_name + '.PtknsToNode()):\n'
-                                 '       Class or variable \"' + search_target + '\" not found\n'
-                                 '       in this context: \"' +
-                                 PtknsToStr(path_tokens) + '\"\n'
-                                 '       located near ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
-
-        else:
-            # Then the reason is: The string in path_tokens[i_last_ptkn]
-            # was supposed to be a child of last_node but a child
-            # of that name was not found.
-            err_msg = 'Error(' + g_module_name + '.PtknsToNode()):\n' +\
-                      '    Undefined variable/class name:\n' +\
-                      '       \"' + PtknsToStr(path_tokens) + '\",\n' +\
-                      '    This occured near or before ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n' +\
-                      '    (Specifically \"' + path_tokens[i_last_ptkn] +\
-                      '\" is not a subordinate of \"' + MaxLenStr(last_node.name, '/') + '\".)\n' +\
-                      '    This may be due to a typo located here or earlier.\n' +\
-                      '    It may also occur if you deleted the object earlier.  (Referring to a\n' +\
-                      '        deleted object is only forgiven when using [0-9] or [0:10] notation.)\n' +\
-                      '    If this object refers to an array you must use brackets []\n' +\
-                      '    to explicitly specify the element(s) you want from that array.\n' +\
-                      '    (To select multiple elements, you can use [*] or [0-9] or [0:10].)\n'
-
-            if (path_tokens[i_last_ptkn] in NodeToPtkns(last_node)):
-                err_msg += '\nIn this case:\n' +\
-                           '    It seems like you may have omitted a } character somewhere before:\n' +\
-                           '    ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-            raise InputError(err_msg)
-        assert(False)  # One of the two conditions above should be true.
-
-    return last_node
-
-
-def StrToNode(obj_name, starting_node, dbg_loc):
-    path_tokens = obj_name.split('/')
-    return PtknsToNode(path_tokens, starting_node, dbg_loc)
-
-
-def NodeListToPtkns(node_list, dbg_loc=None):
-    # The path must contain at least the starting node
-    assert(len(node_list) > 0)
-    path_tokens = [node_list[0].name]
-    for i in range(1, len(node_list)):
-        if node_list[i] == node_list[i - 1].parent:
-            path_tokens.append('..')
-        else:
-            path_tokens.append(node_list[i].name)
-            # Now check to make sure the user supplied consistent information:
-            if (node_list[i] not in node_list[i - 1].children.values()):
-                raise InputError('Error(' + g_module_name + '.NodeListToPtkns()):\n'
-                                 '        Undefined variable/class name:\n'
-                                 '        \"' + PtknsToStr(path_tokens) + '\" located near ' + ErrorLeader(
-                                     dbg_loc.infile, dbg_loc.lineno) + '\n'
-                                 '       (\"' + path_tokens[i] + '\" is not subordinate to \"' + MaxLenStr(
-                                     node_list[i - 1].name, '/') + '\")\n'
-                                 '       This could be an internal error.')
-    return path_tokens
-
-
-def NodeListToStr(node_list, dbg_loc=None):
-    # The path must contain at least the starting node
-    assert(len(node_list) > 0)
-    path_str = node_list[0].name
-    for i in range(1, len(node_list)):
-        if node_list[i] == node_list[i - 1].parent:
-            path_str += '/..'
-        else:
-            path_str += '/' + node_list[i].name
-            # Now check to make sure the user supplied consistent information:
-            if (node_list[i] not in node_list[i - 1].children.values()):
-                err_msg = 'Error(' + g_module_name + '.NodeListToStr()):\n' +\
-                          '    Invalid variable/class name:\n' +\
-                          '    \"' + PtknsToStr(path_tokens) + '\"'
-                if dbg_loc != None:
-                    err_msg += ' located near ' + \
-                        ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-                err_msg += '\n' +\
-                           '       (\"' + node_list[i].name + '\" is not a subordinate of \"' + MaxLenStr(node_list[i - 1].name, '/') + '\")\n' +\
-                           '    This could be an internal error.'
-                raise InputError(err_msg)
-    return path_str
-
-
-def NodeToPtkns(node):
-    ptkns = []
-    nd = node
-    while nd != None:
-        ptkns.append(nd.name)
-        nd = nd.parent
-    ptkns.reverse()
-    return ptkns
-
-
-def NodeToStr(node):
-    ptkns = NodeToPtkns(node)
-    assert(len(ptkns) > 0)
-    if node.parent is None:
-        assert(node.name == '')
-        return '/'
-    path_str = ptkns[0]
-    i = 1
-    while i < len(ptkns):
-        path_str += '/' + ptkns[i]
-        i += 1
-    return path_str
-
-
-def CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc):
-    assert((cat_node != None) and (leaf_node != None))
-    assert((cat_name != None) and (cat_name != ''))
-
-    # Determine the path of the cat node
-    cat_node_ptkns = NodeToPtkns(cat_node)
-    cat_node_ptkns.append(cat_name + ':')
-
-    # Determine the path of the leaf node (which should inherit from cat)
-    deleted = False
-    leaf_node_ptkns = []
-    if cat_node != leaf_node:
-        node = leaf_node
-        while node.parent != None:
-            if node.IsDeleted():
-                deleted = True
-                leaf_node_ptkns.append('DELETED_' + node.name)
-                break
-            leaf_node_ptkns.append(node.name)
-            if node.parent == cat_node:
-                break
-            node = node.parent
-        leaf_node_ptkns.reverse()
-
-        if not deleted:
-            # Check that leaf inherits from cat.  If not, print error.
-            if ((node.parent != cat_node) and (node != cat_node)):
-                err_msg = 'Error(' + g_module_name + '.CatLeafNodesToPtkns()):\n' +\
-                          '      Invalid variable (category:leaf) pair\n'
-                if dbg_loc != None:
-                    cat_node_str = NodeToStr(cat_node)
-                    leaf_node_str = NodeToStr(leaf_node)
-                    err_msg += '    located near ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n' +\
-                               '    (\"' + leaf_node.name + '\" is not in the scope of \"' + cat_node_str + '/' + cat_name + ':\")\n' +\
-                               '    This will happen if you used the \"category\" command to manually\n' +\
-                               '    create a category/counter which is not defined globally.\n' +\
-                               '\n' +\
-                               '    Note: Using the analogy of a unix style file system, \n' +\
-                               '    the problem is that \"' + leaf_node_str + '\"\n' +\
-                               '    is not a subdirectory of \"' + cat_node_str + '\".\n' +\
-                               '\n' +\
-                               '    Note: This often occurs when \".../\" is used. In that case, you may\n' +\
-                               '    be able to avoid this error by referring to your variable explicitly\n' +\
-                               '    by using chains of \"../\" tokens in the path instead of \".../\".\n'
-                    #'       Make sure that your variable you are using is defined in \n'+\
-                    #'       an environment (currently \"'+leaf_node_str+'\")\n'+\
-                    #'       which lies WITHIN the environment where the category was defined.\n'+\
-                    #'       (currently \"'+cat_node_str+'\").\n'
-                    raise InputError(err_msg)
-    else:
-        err_msg = 'Warning: Strange variable path'
-        if dbg_loc != None:
-            err_msg += ' near ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-        err_msg += '\n' +\
-            '    The category and leaf nodes for variable \"' + cat_name + ':' + leaf_node.name + '\" are the same.\n' +\
-            '    Check to see that this variable is behaving the way you intended.\n' +\
-            '    (It\'s possible this could be an internal error in the program.)\n'
-        sys.stderr.write(err_msg)
-
-    # Merge the list of strings together into a single string:
-    return cat_node_ptkns + leaf_node_ptkns
-
-
-def CanonicalCatName(cat_name, cat_node, dbg_loc=None):
-    # Determine the path of the cat node
-    tkns = NodeToPtkns(cat_node)
-    tkns.append(cat_name)
-    #full_cat_name = tkns[0]
-    # for i in range(1,len(tkns)):
-    #    full_cat_name += '/'+tkns[i]
-    #  better way:
-    return '/'.join(tkns)
-
-
-def CanonicalDescrStr(cat_name, cat_node, leaf_node, dbg_loc=None):
-    tkns = CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc)
-    descr_str = tkns[0]
-    for i in range(1, len(tkns)):
-        if (len(descr_str) > 0) and (descr_str[-1] == ':'):
-            descr_str += tkns[i]
-        else:
-            descr_str += '/' + tkns[i]
-    return descr_str
-
-
-def CollapsePath(path_tokens):
-    """
-    CollapsePath() takes a list of Strings argument representing a
-    directory-like path string
-    (for example '/SUB1A/Sub2A/../Sub2B/sub3b/../sub3c/entry'),
-    and replaces it with a version which should contain no '..' patterns.
-    (In the example above, it returns /SUB1A/Sub2B/sub3c/entry')
-    """
-    new_ptkns = []
-    ndelete = 0
-    i = len(path_tokens) - 1
-    while i >= 0:
-        if path_tokens[i] == '..':
-            ndelete += 1
-        else:
-            if (ndelete > 0) and (path_tokens[i] != ''):
-                # Note: "path_tokens[i] != '')"  means "/a/b//c" <-> "/a/b/c"
-                ndelete -= 1
-            else:
-                if len(path_tokens[i]) > 0:
-                    new_ptkns.append(path_tokens[i])
-        i -= 1
-    new_ptkns.reverse()
-
-    if ndelete > 0:
-        return ndelete  # <-- useful to let caller know an error ocurred
-
-    return new_ptkns
-
-
-def FindCatNode(category_name, current_node, srcloc):
-    """ Search upwards (toward the ancester nodes), looking for a node
-    containing a category matching category_name (first argument).
-    Useful when the user specifies a category name, but neglects to
-    specify which node it was defined in.
-    Note: there is no gaurantee that the category node returned by this function
-          contains an entry in it's "categories" list corresponding to this
-          category name.  You must check for this condition and handle it."""
-    cat_node = None
-    node = current_node
-    while True:
-        if category_name in node.categories:
-            cat_node = node
-            break
-        elif node.parent != None:
-            node = node.parent
-        else:
-            # node.parent is None,    ... we're done
-            break
-
-    if cat_node is None:
-        assert(node.parent is None)
-        # sys.stderr.write('Warning near ' +
-        #                 ErrorLeader(srcloc.infile,
-        #                             srcloc.lineno)+'\n'+
-        #                 '       no category named \"'+category_name+'\" found.\n'+
-        #                 '       Creating a new global category: /'+
-        #                 category_name+':\n')
-        cat_node = node  # the global node
-
-    assert(cat_node != None)
-
-    return cat_node
-
-
-def RemoveNullTokens(in_ptkns):
-    """This function just gets rid of useless empty tokens in the path ('', '.')
-       (However if '' appears at the beginning of a path, we leave it alone.)
-
-    """
-    out_ptkns = []
-    for i in range(0, len(in_ptkns)):
-        if ((in_ptkns[i] != '.') and
-                ((in_ptkns[i] != '') or (i == 0))):
-            out_ptkns.append(in_ptkns[i])
-    # (I'm sure there are ways to write this in python
-    #  using fewer lines of code.  Sigh.)
-    return out_ptkns
-
-
-def DescrToCatLeafPtkns(descr_str, dbg_loc):
-    """
-        Review: Variables in this program have three parts:
-     1) A variable category name (designating the type of variable).
-     2) A variable category path, which consists of a node which is an ancestor
-        of the variable leaf (1) in the tree
-     3) A variable name ("leaf"), which refers to a node in the tree
-        (either a static type tree or instance tree)
-
-       DescrToCatLeafPtkns() takes a string describing a variable,
-    as it appears in a template     (ie, a write() command, once it has been
-    stripped of it's '$' or '@' prefix, and surrounding {} brackets)
-    ...and divides it into strings which specify the location of that leaf in
-    a static or instance tree, in addition to the name and location of the
-    category node.  Descriptor examples for atoms in water:
-              "AtomType:/Water/O",  There are only 2 --types-- of atoms in
-              "AtomType:/Water/H",  a water molecule. We identify them this way.
-              "AtomID:O"     However each water molecule has 3 atoms, and we
-              "AtomID:H1"    can give each atom in each water molecule a unique
-              "AtomID:H2"    AtomID number.  "AtomID:H2" is the id number of the
-                             second hydrogen atom in the current water molecule.
-
-      ---- Output:  This function returns a 3-tuple: ----
-
-    leaf_ptkns  The name of the variable's leaf node, as well as the list of
-               tokens denoting the path (named list of nodes) which lead to it.
-    cat_name   The name of the variable category (no path information)
-    cat_ptkns   A --suggestion-- for where to find the node containing the
-               category mentioned in "cat_name".  Same format as leaf_ptkns.
-
-    Examples:
-    "AtomType:/Water/O"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','O']
-    "AtomType:/Water/H"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','H']
-
-    "AtomID:O"       cat_name='AtomID', cat_path=[], leaf_ptkns=['O']
-    "AtomID:H1"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H1']
-    "AtomID:H2"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H2']
-    "mol:/"        cat_name='mol', cat_path=[], leaf_ptkns=['']
-    "mol:"         cat_name='mol', cat_path=[], leaf_ptkns=[]
-    "mol:../"      cat_name='mol', cat_path=[], leaf_ptkns=['..']
-    "../mol"       cat_name='mol', cat_path=[], leaf_ptkns=['..']
-    "$/peptide[3]/ResID:res[25]"  cat_name='ResID', cat_path=['', 'peptide[3]'], leaf_ptkns=['res[25]']
-
-    """
-
-    split_colon = descr_str.split(':')
-    if len(split_colon) > 2:
-        raise InputError('Error(' + g_module_name + '.DescrToCatLeafPtkns())\n'
-                         '       Error near ' +
-                         ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n\n'
-                         '       Bad variable descriptor: \"' + descr_str + '\"\n' +
-                         '       There can be at most one \':\' character in a variable descriptor.\n')
-    # ---- Are we using colon syntax (example '$atom:H1')?
-    elif len(split_colon) == 2:
-        # The category name = text after the last '/' (if present)and before
-        # ':'
-        cat_ptkns = split_colon[0].split('/')
-        cat_name = cat_ptkns[-1]
-        # The text before that is the suggested (category) path
-        cat_ptkns = cat_ptkns[:-1]
-        # if len(cat_ptkns) == 0:
-        #    cat_ptkns.append('.')
-
-        # The remaining text is the path leading to the leaf node.
-        if split_colon[1] != '':
-            leaf_ptkns = split_colon[1].split('/')
-        else:
-            leaf_ptkns = []
-
-        if (cat_name == ''):
-            raise InputError('Error(' + g_module_name + '.DescrToCatLeafPtkns()):\n'
-                             '       Error near ' +
-                             ErrorLeader(dbg_loc.infile,
-                                         dbg_loc.lineno) + '\n\n'
-                             '       Bad variable descriptor: \"' + descr_str + '\"\n')
-    else:
-        # ---- Are we using colon-less syntax (example: "$../mol") ?
-        ptkns = split_colon[0].split('/')
-        cat_name = ptkns[-1]  # last token (eg. "mol") is the cat_name
-        leaf_ptkns = ptkns[:-1]  # the rest is the leaf's path ("..")
-        if len(leaf_ptkns) == 0:
-            leaf_ptkns.append('.')
-        # cat_ptkns  = ptkns[:-1] # the same goes for the cat path suggestion
-        # if len(cat_ptkns) == 0:
-        #    cat_ptkns.append('.')
-        cat_ptkns = []
-
-    #  On 2012-8-22, I commented out this line:
-    # return cat_name, RemoveNullTokens(cat_ptkns), RemoveNullTokens(leaf_ptkns)
-    #  and replaced it with:
-
-    return cat_name, RemoveNullTokens(cat_ptkns), leaf_ptkns
-
-
-def DescrToCatLeafNodes(descr_str,
-                        context_node,
-                        dbg_loc,
-                        create_missing_nodes=False):
-    """
-    Variables in ttree correspond to nodes in a tree
-    (and also categories to which they belong).
-    DescrToCatLeafNodes() reads the name of a variable,
-    (its descriptor) and determines where in the tree
-    does this variable reside, and what is it's category?
-    This function is the heart of ttree because it is
-    the function used to interpret ttree variable syntax.
-    (It is very messy right now. I will clean up the code later. AJ 2011-9-06)
-
-       Arguments:
-    descr_str    The complete name that the user gave
-                 to the variable. (Excluding '$' or '@')
-
-    context_node  The class (node) in which the variable
-                  was used.  descr_str is interpeted
-                  relative to this context.  (This argument
-                  is similar to the current directory
-                  in which a command was issued in unix.)
-
-    dbg_loc      The location in the user's input file(s)
-                 where this variable is referred to.
-
-    create_missing_nodes
-                 If we lookup a variable whose leaf node
-                 does not exist yet, should we create it?
-                 Setting this argument to "True" allows
-                 us to augment the tree to add nodes
-                 corresponding to variables.
-
-
-
-    -- Here is a greatly simplified version of DescrToCatLeafNodes(): --
-
-    def DescrToCatLeafNodes(descr_str, context_node, dbg_loc):
-       cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
-       cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
-       if len(cat_ptkns) > 0:
-           leaf_node = PtknsToNode(leaf_ptkns, cat_node, dbg_loc)
-       else:
-           leaf_node = PtknsToNode(leaf_ptkns, context_node, dbg_loc)
-       return cat_name, cat_node, leaf_node
-
-    (This version works, but it does not handle "..." corectly,
-    and it does not create missing nodes when needed.)
-
-
-    -- Here is a (probably unnecessary) review of terminology: --
-
-    Descriptor String:
-    The first argument ("descr_str") is a descriptor string.
-    A descriptor string typically contains ":" and "/"
-    characters to to divide the string into pieces in order
-    to identify a category name, category node, and leaf node.
-    Conceptually, the variable's NAME is the leaf node.
-    The variable's TYPE is the category (node and name).
-
-    Node:
-    Nodes are used to represent both class objects and variable names
-      1) class objects
-    Each type of class objects is represented by an StaticObj.
-    Each instantiated object is represented by an InstanceObj.
-      2) variable names (leaf nodes)
-    However variable names are also represented using either
-    StaticObjs (for @ static variables) or
-    InstanceObjs (for $ instance variables)
-    Again, all variables in ttree are members of a class object.
-    In this case, the name of the node corresponds to the variable's
-    name, and it's position in the tree refers to the class to which
-    it belongs.
-    However "leaf nodes" do not uniquely identify the
-    actual variable itself. A single node can refer to two different
-    variables if they are in different categories.
-    All 3 identifiers (leaf node, category node, category name)
-    are needed to uniquely identify a ttree variable.  See below.
-
-    Ptkn (Path Token)
-    Strings containing multiple '/' characters are typically used
-    to identify the location of the category and leaf nodes in the
-    tree (ie the path to the node).  The '/' characters are
-    delimiters which break up the string into small pieces, (which
-    are usually the names of classes).
-    These pieces are called "path tokens" or "ptkns"
-
-    Leaf Node:
-    It exists as a node in a tree (instead of a simple string)
-    because, just like member variables in a class in an
-    object oriented programming language (or in a C struct)
-    language, variables in ttree belong to the class in
-    which they are defined.  The node's location in the
-    tree represents which class it belongs to.
-    If a variable's leaf node name
-    refers to a node which does no exist yet, then we create it
-    (assuming the "create_missing_nodes" argument is "True").
-
-    Category Node/Name:
-    Categories are a peculiar feature of ttree.  Categories
-    are groups of variables that share the same counter when
-    numeric values are automatically given to each variable.
-    So you can think of a category as a counter with a name.
-    Variables in different categories have different counters,
-    and are assigned numeric values independently.
-    Consequently two variables in different categories
-    may be assigned the same number.  But two variables
-    in the same category are always given unique values.
-    Counters are typically global, but can have local scope.
-    (ie, only defined within a Class, or an instantiated
-     class, and whatever other classes are nested or
-     instantiated beneath it.)
-    Therefore to identify a counter/category you must specify
-    both a name AND a node. The node identifies the class where
-    the scope is defined.  It is assumed that the Leaf Node
-    (see above) lies within this scope (ie. somewhere after
-    it in the tree).
-      Example: local counters are used to keep track of the
-    residues within in a protein chain. If we use a class to
-    represent the protein, we can create a local residue-
-    counter (category) within that protein.  Then when we
-    instantiate the protein multiple times, this counter
-    is reset for every new instance of of the protein.
-
-    """
-
-    cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
-
-    # ---- ellipsis hack ----
-    #
-    # Search for class:
-    # Most users expect ttree.py to behave like a
-    # standard programming language: If the class they are
-    # instantiating was not defined in this specific
-    # location, they expect ttree.py to search for
-    # it outwards, first in the parent's environment,
-    # and then in the parent's parent's environment,
-    # and so on, until the object is found.
-    # For example, most users expect this to work:
-    # class Res{
-    #   write("Atoms") {
-    #     $atom:CA @atom:CA 0.123 1.234 2.345
-    #     $atom:CB @atom:CB 1.234 2.345 3.456
-    #   }
-    # }
-    # class Protein{
-    #   write_once("AnglesByType") {
-    #     @angle:backbone @atom:Res/CA @atom:Res/CA @atom:Res/CA
-    # }
-    # Notice that in class Protein, we did not have to specify
-    # where "Res" was defined because it is defined in the parent
-    # environment (ie. immediately outside Proteins's environment).
-    #    The general way to do this in ttree.py, is to
-    # use ellipsis syntax "@atom:.../Res/CA" symbol.  The
-    # ellipsis ".../" tells ttree.py to search upwards
-    # for the object to the right of it ("Res")
-    #    In order to make ttree.py behave the way
-    # most users are expecting, we artificially insert a
-    # ".../" before the class name here.  (Later on, the
-    # code that processes the ".../" symbol will take
-    # care of finding A.  We don't have to worry about
-    # about doing that now.)
-    #
-    #   I think we only want to do this for variables with path information
-    # such as "@atom:Res/CA" (which means that leaf_ptkns = ['Res', 'CA']).
-    # For simple variables like "@atom:CA", we don't automatically look upwards
-    # unless the user eplicitly requests it.
-    #    (That's why we check to make sure that len(leaf_ptkns) > 1 below
-    #     before we insert '...' into the leaf_ptkns.)
-    # In other words, the two variables "@atom:CA" below are treated differently
-    #
-    # A {
-    #   write("Atoms") {
-    #     @atom:CA
-    #   }
-    #   class B {
-    #     write("Atoms") {
-    #       @atom:CA
-    #     }
-    #   }
-    # }
-    #
-    if ((descr_str.find(':') != -1) and
-            #(not ((len(leaf_ptkns) == 1) and
-            #      (leaf_ptkns[0] == context_node.name))) and
-            #(len(leaf_ptkns) > 0) and
-            (len(leaf_ptkns) > 1) and
-            (len(leaf_ptkns[0]) > 0) and
-            (leaf_ptkns[0][0] not in ('.', '*', '?'))):
-
-        leaf_ptkns.insert(0, '...')
-    # ---- Done with "ellipsis hack" -----
-
-    # sys.stderr.write(' DescrToCatLeafNodes(): (cat_ptkns, cat_name, lptkns) = ('+
-    # str(cat_ptkns)+', \"'+cat_name+'\", '+str(leaf_ptkns)+')\n')
-
-    cat_node = None
-    cat_start_node = context_node
-    leaf_start_node = context_node
-
-    if (len(cat_ptkns) > 0):
-        if cat_ptkns[-1] == '...':
-            # The "..." in this position means trace the path from the
-            # current node (context_node) up to cat_ptkns[:-1].
-            cat_start_node = PtknsToNode(cat_ptkns[:-1], context_node, dbg_loc)
-            # Later on, we will search upwards until we find an ancestor
-            # node containing a category matching cat_name.  This will
-            # be taken care of later.  (See "if cat_node is None:" below.)
-        else:
-            # In this case, the user supplied an explicit path
-            # for the category node.  Find it now.
-            cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
-            # Whenever the user supplies an explicit path, then
-            # the cat node should be the starting location from
-            # which the leaf path is interpreted.  This nearly
-            # insures that the leaf node will be an ancestor
-            # of the category node, which is what we want.
-            leaf_start_node = cat_node
-
-    if cat_node is None:
-        # Otherwise, the user did not indicate where the category
-        # node is defined, but only supplied the category name.
-        # (This is the most common scenario.)
-        # In this case, climb up the tree to the parent
-        # until you find an ancestor with a category whose
-        # name matches cat_name.
-        cat_node = FindCatNode(cat_name, cat_start_node, dbg_loc)
-
-    if (cat_name not in cat_node.categories):
-        if create_missing_nodes:
-            # If this is the first time we encountered a variable in this
-            # category (ie if it's the first time we encountered a variable
-            # with this category's name and node), then we must create a
-            # new entry in the cat_node.categories associative container
-            # (using cat_name as the dictionary key).
-            cat_node.categories[cat_name] = Category(cat_name)
-        else:
-            raise InputError('Error(' + g_module_name + '.DescrToCatLeafNodes()):\n'
-                             '       Error near ' +
-                             ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n'
-                             '       Category named \"' + cat_name + '\" not found at\n'
-                             '       position ' + NodeToStr(cat_node) + '\n')
-
-    # ---------- Now look up the leaf node -----------
-
-    if (len(leaf_ptkns) > 0) and (leaf_ptkns[-1] == 'query()'):
-        #   Special case: "query()"
-        # Variables named "query()" are not really variables.
-        # (They are a way for users to query a category's counter.)
-        # But we treat them as such internally. Consequently we
-        # give them unique names to avoid clashes (just in case
-        # "query()" appears multiple times in the same context).
-        #leaf_ptkns[-1] = '__query__'+dbg_loc.infile+'_'+str(dbg_loc.lineno)
-        leaf_ptkns[-1] = '__query__' + str(dbg_loc.order)
-
-    # Lookup the path for the leaf:
-    #
-    # Often, the leaf that the path refers to does not
-    # exist yet.  For example, it is common for a template to
-    # contain a reference to "$atom:CA". If the current context_node
-    # is "/protein1/res22", this means that the leaf should be
-    # at "/protein1/res22/CA".  (However in this example, "CA"
-    # is not a class that has been defined yet.  It is the name
-    # of a variable which which may not have even been mentioned
-    # before.  Think of "CA" as a variable placeholder.
-    #
-    # So we follow the path tokens as far as we can:
-    i_last_ptkn, last_node = FollowPath(leaf_ptkns,
-                                        leaf_start_node,
-                                        dbg_loc)
-
-    # Did we find the node?
-    if i_last_ptkn == len(leaf_ptkns):
-
-        leaf_node = last_node
-
-    else:
-
-        # If we are here, then we did not find the node.
-        # The unrecognized token is stored in
-        #   leaf_ptkns[i_last_ptkn]
-
-        if leaf_ptkns[i_last_ptkn] == '...':
-            # ----------------------------------------------
-            # ----    UGHH  I hate dealing with '...'   ----
-            # ----(Messy code to follow in this section)----
-            # ----------------------------------------------
-            # The "..." means different things depending on
-            # whether or not it is the last token in leaf_ptkns.
-
-            if i_last_ptkn + 1 < len(leaf_ptkns):
-                # If "..." is NOT the last token in leaf_ptkns, we
-                # should search for an ancestor of this node who has
-                # a child whose name matches a the requested target
-                # string (located in leaf_ptkns[i_last_ptkn+1])
-                search_target = leaf_ptkns[i_last_ptkn + 1]
-                # If such an ancestor exists, then FollowPath()
-                # should have already found it for us.
-                #     This means it was not found.
-                # So if there is only one more token in the
-                # list of tokens, then create the needed node
-                if (create_missing_nodes and
-                        (i_last_ptkn + 1 == len(leaf_ptkns) - 1)):
-                    # Create a new leaf node and link it:
-                    new_leaf_name = leaf_ptkns[-1]
-                    parent_node = last_node
-                    # Is this parent_node an StaticObj? (..or inherit from
-                    # StaticObj?)
-                    if isinstance(parent_node, StaticObj):
-                        parent_node.children[new_leaf_name] = StaticObj(
-                            new_leaf_name, parent_node)
-                    elif isinstance(parent_node, InstanceObj):
-                        parent_node.children[new_leaf_name] = InstanceObjBasic(
-                            new_leaf_name, parent_node)
-                    else:
-                        assert(False)  # (only 2 types of nodes are possible)
-                    # Now assign the pointer
-                    leaf_node = parent_node.children[new_leaf_name]
-                else:
-                    # In that case, we were unable to find the node referenced
-                    # by "..."
-                    raise InputError('Error(' + g_module_name + '.DescrToCatLeafNodes()):\n'
-                                     # containing ellipsis (...)\n'
-                                     '       Broken path.\n'
-                                     '       class/variable \"' + search_target + '\" not found in this\n'
-                                     '       context: \"'
-                                     #+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                     + descr_str + '\"\n'
-                                     '       located near ' + ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
-
-            else:    # if i_last_ptkn+1 < len(leaf_ptkns):
-
-                # If "..." IS the last token, then it means:
-                # we want to search for the CATEGORY NAME,
-                # This is very different.
-                # It means we need to:
-                #   search backwards up the ancestor tree until
-                #   we find an ancestor variable (of last_node)
-                #   which has the right category, (ie until you
-                #   find an ancestor node with a variable (VarRef)
-                #   pointing to it with belonging to the correct
-                #   category node and name (determined above).)
-                #  If not found, then use the current context_node.
-
-                assert(cat_name in cat_node.categories)
-                var_bindings = cat_node.categories[cat_name].bindings
-
-                node = last_node
-                while (node != None):
-                    # Recall that cat_node.categories[cat_name]
-                    # is a dictionary whose keys are leaf nodes
-                    # corresponding to the variables in this category.
-                    if node in var_bindings:
-                        # then we found it, and we're done
-                        break
-                    else:
-                        node = node.parent
-
-                if node != None:
-                    leaf_node = node
-
-                else:
-                    # If not found, have it point to the
-                    # current (context) node.
-                    leaf_node = context_node
-
-            # -----------------------------------------------
-            # -- Finished dealing with '...' in leaf_ptkns --
-            # -----------------------------------------------
-
-        elif (create_missing_nodes and
-              ((i_last_ptkn == len(leaf_ptkns) - 1) or
-               HasWildcard('/'.join(leaf_ptkns)))):
-
-            # elif (create_missing_nodes and
-            #      (i_last_ptkn == len(leaf_ptkns)-1)):
-
-            # Again, another reason the leaf-node was not found is
-            # that it refers to a leaf node which has not yet been
-            # created.  If the path was valid until up to the last
-            # token, then we sould create a new node with this name.
-            #  -- This is a common scenario.                 --
-            #  -- This is how all new variables are created. --
-            # Anyway, we handle that here:
-
-            # Create a new leaf node and link it:
-            new_leaf_name = leaf_ptkns[-1]
-            new_leaf_name = '/'.join(leaf_ptkns[i_last_ptkn:])
-            parent_node = last_node
-            # Is this parent_node an StaticObj? (..or does it inherit from
-            # StaticObj?)
-            if isinstance(parent_node, StaticObj):
-                parent_node.children[new_leaf_name] = StaticObj(
-                    new_leaf_name, parent_node)
-            elif isinstance(parent_node, InstanceObj):
-                parent_node.children[new_leaf_name] = InstanceObjBasic(
-                    new_leaf_name, parent_node)
-            else:
-                assert(False)  # (only 2 types of nodes are possible)
-            # Now assign the pointer
-            leaf_node = parent_node.children[new_leaf_name]
-
-        else:
-
-            # Otherwise, the user made a mistake in the path.
-            # Figure out which kind of mistake and print an error.
-
-            if (last_node.parent is None) and (leaf_ptkns[i_last_ptkn] == '..'):
-                # In that case, we tried to back out beyond the root of the
-                # tree.
-                raise InputError('Error(' + g_module_name + '.DescrToCatLeafNodes()):\n'
-                                 '       Broken path in variable:\n'
-                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                 '       \"' + descr_str + '\"\n'
-                                 '    located near ' +
-                                 ErrorLeader(dbg_loc.infile,
-                                             dbg_loc.lineno) + '\n'
-                                 '       There are too many \"..\" tokens in the path string.')
-
-            else:
-
-                # Then the reason is: The string in leaf_ptkns[i_last_ptkn]
-                # was supposed to be a child of last_node but a child
-                # of that name was not found.
-                raise InputError('Error(' + g_module_name + '.DescrToCatLeafNodes()):\n'
-                                 '       Broken path / Undefined variable:\n'
-                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                 '       \"' + descr_str + '\"\n'
-                                 '    located near ' +
-                                 ErrorLeader(dbg_loc.infile,
-                                             dbg_loc.lineno) + '\n'
-                                 '       Undefined: \"' + \
-                                 PtknsToStr(leaf_ptkns) + '\"\n'
-                                 '       (Specifically \"' + leaf_ptkns[i_last_ptkn] +
-                                 '\" is not a subordinate of \"' + MaxLenStr(last_node.name, '/') + '\")')
-                #'\n    This could be a typo or spelling error.')
-
-    return cat_name, cat_node, leaf_node
-
-
-def DescrToVarBinding(descr_str, context_node, dbg_loc):
-    """ DescrToVarBinding() is identical to LookupVar(), but it has a name
-    that is harder to remember.  See comment for LookupVar() below.
-
-    """
-    cat_name, cat_node, leaf_node = DescrToCatLeafNodes(descr_str,
-                                                        context_node,
-                                                        dbg_loc)
-
-    if cat_name in cat_node.categories:
-        category = cat_node.categories[cat_name]
-        var_bindings = category.bindings
-        if leaf_node in var_bindings:
-            var_binding = var_bindings[leaf_node]
-        else:
-            raise InputError('Error(' + g_module_name + '.DescrToVarBinding()):\n'
-                             '       Error near ' +
-                             ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n'
-                             '       Bad variable reference: \"' + descr_str + '\".  There is\n'
-                             '       There no category named \"' + cat_name + '\" defined for "' + NodeToStr(cat_node) + '\".\n')
-    else:
-        raise InputError('Error(' + g_module_name + '.DescrToVarBinding()):\n'
-                         '       Error near ' +
-                         ErrorLeader(dbg_loc.infile, dbg_loc.lineno) + '\n'
-                         '       Bad variable reference: \"' + descr_str + '\".  There is\n'
-                         '       no category named \"' + cat_name + '\" defined for "' + NodeToStr(cat_node) + '\".\n')
-
-    return var_binding
-
-
-# Wrappers:
-
-def LookupVar(descr_str, context_node, dbg_loc):
-    """ LookupVar() looks up a string (a variable descriptor, which is the
-    variable's name, excluding the '$', '@' prefixes and any '{}' brackets.)
-    This function returns the variable's "VarBinding" (the variable-name:value
-    pair). This is useful for querying or changing the value of a variable.
-        Because nearly all variables are local, you must specify the starting
-    node (ie. the node corresponding to the class in which this class
-    or variable was referred to).  This is typically the global node.
-
-    """
-    return DescrToVarBinding(descr_str, context_node, dbg_loc)
-
-
-def LookupNode(obj_name, starting_node, dbg_loc):
-    """ LookupNode() parses through a string like
-          '../ClassA/NestedClassB'
-        and returns the corresponding node.
-        Nodes are data types used for representing a class or class instance.
-        They are also used for storing variables.
-          'ClassA/NestedClassB/VariableC'
-        Because nearly all variables are local, you must specify the starting
-        node (ie. the node corresponding to the class in which this class
-        or variable was referred to).  This is typically the global node.
-
-        """
-    return StrToNode(obj_name, starting_node, dbg_loc)
-
-
-class SimpleCounter(object):
-    __slots__ = ["n", "nincr"]
-
-    # static data attributes:
-    default_n0 = 1
-    default_nincr = 1
-
-    def __init__(self, n0=None, nincr=None):
-        if n0 == None:
-            n0 = SimpleCounter.default_n0
-        if nincr == None:
-            nincr = SimpleCounter.default_nincr
-        self.n = n0 - nincr
-        self.nincr = nincr
-
-    def query(self):
-        return self.n
-
-    def incr(self):
-        self.n += self.nincr
-
-    def __copy__(self):  # makes a (deep) copy of the counter in its current state
-        return SimpleCounter(self.n + self.nincr, self.nincr)
-
-
-class Category(object):
-    """
-    Category contains a list of all of the variables which belong
-    to the same category, as well as some supporting information.
-
-       Attributes:
-
-    name         The name of the category (a string)
-
-    bindings     An OrderedDict() containing leaf_node:VarBinding
-                 (key:value) pairs. Variables are looked up by their leaf node.
-                 The actual variable name (which simply refers to the leaf node)
-                 and values are both stored in the VarBinding data structure.
-
-    counter      A counter object like "SimpleCounter". Each time counter.incr()
-                 is invoked it should return a unique string (typically this is
-                 simply a string representing an integer which is incremented).
-
-    """
-
-    __slots__ = ["name", "bindings", "counter",
-                 "manual_assignments", "reserved_values"]
-
-    def __init__(self,
-                 name='',
-                 bindings=None,
-                 counter=None,
-                 manual_assignments=None,
-                 reserved_values=None):
-
-        self.name = name
-
-        if bindings is None:
-            self.bindings = OrderedDict()
-        else:
-            self.bindings = bindings
-
-        if counter is None:
-            self.counter = SimpleCounter()
-        else:
-            self.counter = counter
-
-        if manual_assignments is None:
-            self.manual_assignments = OrderedDict()
-        else:
-            self.manual_assignments = manual_assignments
-
-        if reserved_values is None:
-            self.reserved_values = OrderedDict()
-        else:
-            self.reserved_values = reserved_values
-
-
-class StaticObj(object):
-    """  StaticObjs and InstanceObjs:
-
-       The state of the system is stored in two different trees:
-    1) The static tree:
-       StaticObj trees are similar "class" definitions in an OOP language.
-       These trees contains class definitions, and their nested classes,
-       and instructions for how to create new instances (copies) of this class.
-       Nodes in this tree are stored using StaticObjs:
-    2) The instance tree:
-       This tree contains classes that have been instantiated, and any sub-
-       classes (members or attributes) that are instantiated as a result.
-       This tree is automatically generated by instantiating the root
-       StaticObj.  Nodes in this tree are stored using InstanceObjs.
-
-      StaticObjs and InstanceObjs both contain
-         "commands" (commands which usually involve instructions
-                     for writing templates)
-         "categories" (local counters used to assign variables. See below.)
-         "children" (Nested class definitions -NOT- OOP child classes. See below.)
-      StaticObjs also contain
-         "instance_commands"
-         "instance_categories"
-         These three members contain information to create a new instance/copy
-         of this class (how to construct an InstanceObj from an StaticObj).
-
-    StaticObj contains the member function Parse() which builds the global static
-    tree by parsing the contents of a text file supplied by the user.
-
-    The external function BuildInstanceTree(), creates the global instance tree
-    from the global static tree (a tree of StaticObjs).
-
-    -----  CLASS MEMBERS OF StaticObj: ----
-     0) Name:
-        Every class (object type) has a name.  It is stored in self.name.
-     To make it easier to distinguish the names of classes from the names of
-     individual instances of that class, I recommend using a capital letter
-     for the name of a class type (and lower-case letters for instances).
-
-     1) Commands
-        Commands are usually instructions for writing templates.
-      Templates are blocks of ordinary text which contain variables.
-      (Variables in this program consist of variable names, categories,
-      and (eventually) bound values (usually generated automatically),
-      which will be substituted into the template to generate a text file.)
-      A class can contain multiple templates, each one having a unique name
-      which also happens to be the name of the file that will be created when
-      the template is written.
-      Variants:
-
-          self.commands:
-      Some templates are written immediate after the class is defined
-      (stored in "self.commands").
-      Example: The "write_once()" command.
-
-          self.instance_commands:
-      Other templates are written when an instance/copy of the class is created
-      (stored in "self.instance_commands".
-      Example: The "write()" command.
-
-    2) Children
-          self.children:
-       Class definitions can be defined from within the definition of other
-       ("parent") classes.  These nested classes are referred to as "children".
-       These sub-classes are not "children" in the OOP sense of the word at
-       all (they do not have any of the the traits of their "parents").
-       However in the source code I refer to them as "children" because here
-       they are implemented as "child" nodes (branches) in the tree-like
-       data-structure used to store class definitions (the static tree).
-
-    3) Categories
-        This is a new concept and is difficult to explain.
-        Recall that each class contains a list of templates containing raw text,
-        interspersed with variables (whose values will determined later).
-        In most cases, variables are assigned to integer values which are
-        automatically generated by incrementing a counter. Simply put,
-        "categories" are collections of variables which share the same counter.
-        Within a category, the goal is to assign a unique integer (or other
-        symbol) to each distinct variable in this category.
-        To avoid name-clashes, variable names have local "scope".
-        This scope is the "leaf_token"
-
-        Categories can be specific to a particular class (node), and any of the
-        classes (nodes) which are nested within it, but by default are global.
-        (This means they "belong" to the global (outermost) node by default.)
-        All the various categories which are defined within a particular
-        StaticObj are stored in self.categories.
-        Static variables (ie. variables with a '@' prefix) are stored this way.
-
-           "self.categories"
-        If a class contains a new category, it means that if any nested
-        classes defined within that class definition contain (static, '@')
-        variables whose categories match the category name, their values will
-        be determined by looking up the couter associated with this category
-        stored locally (here) in self.categories.  All variables belonging
-        to this category are stored in "self.categories[category_name]".
-           "self.instance_categories"
-        Recall that creating a new copy (instance) of a class automatically
-        creates an InstanceObj in the instance-tree.  InstanceObj's have a
-        ".categories" attribute of their own, the contents of which are
-        copied from this StaticObj's "self.instance_categories" attribute.
-        Instantiating a new class also spawns the instantiation of any
-        sub-classes.
-        If any of these "instance children" contain variables whose category
-        names match a category stored in the parent InstanceObj's .categories
-        dictionary, then their values will be determined by that InstanceObj's
-        counter for that category name.
-    4)  Parent:
-        A link to the parent StaticObj is stored in self.parent.
-
-    """
-
-    __slots__ = ["name",
-                 "parent",
-                 "children",
-                 "categories",
-                 "commands",
-                 "srcloc_begin",
-                 "srcloc_end",
-                 "deleted",
-                 "class_parents",
-                 "namespaces",
-                 "instname_refs",
-                 "instance_categories",
-                 "instance_commands_push",
-                 "instance_commands",
-                 "instance_commands_pop"]
-
-    def __init__(self,
-                 name='',
-                 parent=None):
-        """
-        The members/attributes of StaticObj are defined in the comment
-        for StaticObj above.  """
-
-        # The following members are shared by both InstanceObj and StaticObj:
-
-        self.name = name
-
-        self.parent = parent  # For traversing the global static template tree
-
-        self.children = OrderedDict()  # Nested class definitions.
-
-        self.categories = OrderedDict()  # <- new variable categories that are only defined
-        # in the context of this molecule's type definition
-        self.commands = []         # Commands to carry out (only once)
-
-        # vb##self.var_bindings=[]     # List of variables assigned to this
-        # object.
-
-        self.srcloc_begin = None     # Keep track of location in user files
-        self.srcloc_end = None     # (useful for error message reporting)
-
-        self.deleted = False    # Users can delete static objects?
-        # (why not?)
-
-        # The following members are not shared with InstanceObj:
-
-        self.class_parents = []  # classes we inherit traits from (this is
-        # similar to the parent/child relationship
-        # in an object-oriented-programming language)
-
-        self.namespaces = []  # A list of classes we also look in when searching
-        # for other static nodes or variables. (similar to
-        # class_parents, but only used for searches.)
-
-        self.instname_refs = {}  # <-- used for debugging to insure that
-        #     two instances do not have the same name
-
-        # <-new variable categories that are defined
-        self.instance_categories = OrderedDict()
-        # within the scope of this molecule's instance
-        self.instance_commands_push = []  # 1)process these commands first by adding
-        #  these commands to InstanceObj.commands
-        #  (before you deal with class_parents)
-        self.instance_commands = []  # 2) then add this to InstanceObj.commands
-        self.instance_commands_pop = []  # 3) finally add these commands
-
-    def DeleteSelf(self):
-        for child in self.children.values():
-            child.DeleteSelf()
-        self.deleted = True
-
-    def IsDeleted(self):
-        return self.deleted
-
-    # vb##def AddVarBinding(self, var_binding):
-    # vb##    if self.var_bindings is None:
-    # vb##        self.var_bindings = [var_binding]
-    # vb##    else:
-    # vb##        self.var_bindings.append(var_binding)
-
-    def Parse(self, lex):
-        """ Parse() builds a static tree of StaticObjs by parsing text file.
-        -The "lex" argument is a file or input stream which has been converted
-         to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
-        """
-
-        # The next two variables store a stack of commands the user wants
-        # to manually add to the list of stackable instance_commands.
-        # (Allowing the users to directly manipulate the transformation stack
-        #  is an experimental feature as of 2015-  Most users don't need this.)
-        user_push_left_commands = []
-        user_push_right_commands = []
-
-        #sys.stdout.write(' -- Parse() invoked --\n')
-
-        # Keep track of the location in the users' input files where this
-        # class object is first defined.  (Keep in mind that the user might
-        # augment their original class definition, adding new content to an
-        # existing class.  In that case self.srcloc_begin will have already
-        # been assigned.  We don't want to overwrite it in that case.)
-        if self.srcloc_begin is None:  # <-- not defined yet?
-            self.srcloc_begin = lex.GetSrcLoc()
-
-        while True:
-
-            cmd_token = lex.get_token()
-
-            #print('Parse(): token = \"'+cmd_token+'\", '+lex.error_leader())
-
-            if cmd_token == lex.eof:
-                #print('Parse(): EOF encountered\n')
-                break
-
-            if ((cmd_token == 'write') or
-                (cmd_token == 'write_once') or
-                (cmd_token == 'create_var') or
-                (cmd_token == 'replace')):
-                open_paren = lex.get_token()
-
-                #print('Parse():     open_paren=\"'+open_paren+'\"')
-                if open_paren == '{':
-                    # ..then the user neglected to specify the "dest" file-name
-                    # argument.  In that case, supply the default, ''.
-                    # (which is shorthand for the standard out in this case)
-                    open_curly = open_paren[0]
-                    open_paren = ''
-                    close_paren = ''
-                    tmpl_filename = ''
-                    srcloc = lex.GetSrcLoc()
-                else:
-                    tmpl_filename = lex.get_token()
-                    if tmpl_filename == ')':
-                        tmpl_filename = ''
-                        close_paren = ')'
-                    else:
-                        close_paren = lex.get_token()
-                    open_curly = lex.get_token()
-                    srcloc = lex.GetSrcLoc()
-
-                if (cmd_token == 'create_var'):
-                    tmpl_filename = None
-                    # This means: define the template without attaching
-                    # a file name to it. (IE., don't write the contents
-                    # of what's enclosed in the curly brackets { } to a file.
-                    # Why?
-                    # "create_var" commands are implemented as "write() {...}"
-                    # commands (containing one or more variables) which
-                    # never get written to a file or the terminal. Parsing
-                    # the contents of the curly brackets defines the variables 
-                    # inside in the same way as parsing the text inside an
-                    # ordinary "write() {...}" command.
-
-                if (cmd_token == 'replace'):
-                    tmpl_filename = "ttree_replacements.txt"
-
-                if ((open_curly != '{') or
-                        ((open_paren == '') and (close_paren != '')) or
-                        ((open_paren == '(') and (close_paren != ')'))):
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error in ' + lex.error_leader() + '\n\n'
-                                     'Syntax error at the beginning of the \"' + cmd_token + '\" command.')
-                if tmpl_filename != None:
-                    tmpl_filename = RemoveOuterQuotes(
-                        tmpl_filename, lex.quotes)
-                # ( The previous line is similar to:
-                #   tmpl_filename = tmpl_filename.strip(lex.quotes) )
-
-                tmpl_contents = lex.ReadTemplate()
-                StaticObj.CleanupReadTemplate(tmpl_contents, lex)
-
-                #sys.stdout.write('  Parse() after ReadTemplate, tokens:\n\n')
-                # print(tmpl_contents)
-                # sys.stdout.write('\n----------------\n')
-
-                if (cmd_token == 'write_once' or
-                        cmd_token == 'replace'):
-
-                    # Check for a particular bug:
-                    #    Ordinary instance variables (preceded by a '$')
-                    #    should never appear in a write_once() statement.
-                    for entry in tmpl_contents:
-                        if (isinstance(entry, VarRef) and
-                                (entry.prefix[0] == '$')):
-                            err_msg = ('Error(' + g_module_name + '.StaticObj.Parse()):\n' +
-                                       '       Error near ' + ErrorLeader(entry.srcloc.infile,
-                                                                          entry.srcloc.lineno) + '\n' +
-                                       '       Illegal variable: \"' + entry.prefix + entry.descr_str + entry.suffix + '\"\n' +
-                                       '       All variables in a \"' + cmd_token + '\" statement must be statically\n' +
-                                       '       defined, and hence they must begin with a \'@\' prefix character.\n' +
-                                       '       (not a \'$\' character).\n')
-                            if (cmd_token == 'write_once'):
-                                err_msg += '       Suggestion: Use the \"write()\" command instead.\n'
-                            raise InputError(err_msg)
-
-                if cmd_token == 'write':
-                    commands = self.instance_commands
-                elif (cmd_token == 'write_once' or
-                      cmd_token == 'replace'):
-                    commands = self.commands
-                elif (cmd_token == 'create_var'):
-                    commands = self.instance_commands
-                else:
-                    assert(False)
-
-                command = WriteFileCommand(tmpl_filename,
-                                           tmpl_contents,
-                                           srcloc)
-                commands.append(command)
-
-            # end of "if (cmd_token == 'write') or (cmd_token ==
-            # 'write_once'):"
-
-            elif cmd_token == 'delete':
-
-                instobj_descr_str = lex.get_token()
-                instobj_srcloc = lex.GetSrcLoc()
-                delete_command = DeleteCommand(instobj_srcloc)
-                mod_command = ModCommand(delete_command,
-                                         instobj_descr_str)
-                self.instance_commands.append(mod_command)
-
-            elif cmd_token == 'using':
-
-                namespacecom_str = lex.get_token()
-                if namespacecom_str != 'namespace':
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error near ' + lex.error_leader() + '\n'
-                                     '       The \"' + cmd_token + '\" command must be followed by the \"namespace\" keyword.')
-                namespace_str = lex.get_token()
-
-                stnode = StrToNode(namespace_str,
-                                   self,
-                                   lex.GetSrcLoc())
-
-                self.namespaces.append(stnode)
-
-            elif cmd_token == 'category':
-                cat_name = lex.get_token()
-
-                cat_count_start = 1
-                cat_count_incr = 1
-
-                open_paren = lex.get_token()
-                if (open_paren == '('):
-                    token = lex.get_token()
-                    if token == ',':
-                        token = lex.get_token()
-                    if token != ')':
-                        # Interpret token as an integer, float, or string
-                        try:
-                            cat_count_start = int(token)
-                        except ValueError:
-                            try:
-                                cat_count_start = float(token)
-                            except ValueError:
-                                cat_count_start = RemoveOuterQuotes(
-                                    token, '\'\"')
-                        token = lex.get_token()
-                        if token == ',':
-                            token = lex.get_token()
-                        if token != ')':
-                            # Interpret token as an integer,float,or string
-                            try:
-                                cat_count_incr = int(token)
-                            except ValueError:
-                                try:
-                                    cat_count_incr = float(token)
-                                except ValueError:
-                                    cat_count_incr = RemoveOuterQuotes(
-                                        token, '\'\"')
-                            token = lex.get_token()
-                            if token != ')':
-                                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                 '       Error near ' + lex.error_leader() + '\n'
-                                                 '       \"' + cmd_token + ' ' + cat_name + '...\" has too many arguments,\n'
-                                                 '       or lacks a close-paren \')\'.\n')
-
-                else:
-                    lex.push_token(open_paren)
-
-                if (isinstance(cat_count_start, basestring) or
-                        isinstance(cat_count_incr, basestring)):
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error near ' + lex.error_leader() + '\n'
-                                     '       \"' + cmd_token + ' ' + cat_name + '(' +
-                                     str(cat_count_start) + ',' +
-                                     str(cat_count_incr) + ')\"\n'
-                                     '       Only numeric counters are currently supported.\n')
-
-                # check for really stupid and unlikely errors:
-                if type(cat_count_start) is not type(cat_count_incr):
-                    if ((isinstance(cat_count_start, int) or
-                         isinstance(cat_count_start, float))
-                        and
-                        (isinstance(cat_count_incr, int) or
-                         isinstance(cat_count_incr, float))):
-                        cat_count_start = float(cat_count_start)
-                        cat_count_incr = float(cat_count_incr)
-                    else:
-                        raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                         '      Error near ' + lex.error_leader() + '\n'
-                                         '      Problem with \"' + cmd_token + '\" command.\n')
-
-                prefix = cat_name[0]
-                cat_name = cat_name[1:]
-                # Add this category to the list.
-                if prefix == '@':
-                    self.categories[cat_name] = Category(cat_name)
-                    self.categories[cat_name].counter = SimpleCounter(cat_count_start,
-                                                                      cat_count_incr)
-                elif prefix == '$':
-                    self.instance_categories[cat_name] = Category(cat_name)
-                    self.instance_categories[cat_name].counter = SimpleCounter(cat_count_start,
-                                                                               cat_count_incr)
-                else:
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error near ' + lex.error_leader() + '\n'
-                                     '       category name = \"' + cat_name + '\" lacks a \'$\' or \'&\' prefix.\n'
-                                     '       This one-character prefix indicates whether the variables in this\n'
-                                     '       new category will be static or dynamics variables\n')
-
-            elif (cmd_token == '}') or (cmd_token == ''):
-                # a '}' character means we have reached the end of our scope.
-                # Stop parsing and let the caller deal with the remaining text.
-                # (And a '' means we reached the end of the file... I think.)
-                break
-
-            # elif (cmd_token == 'include'):
-                # "include filename" loads a file (adds it to the file stack)
-                # The "TtreeShlex" class (from which "lex" inherits) handles
-                # "include" statements (ie. "source" statements) automatically.
-
-            elif ((cmd_token == 'push') or
-                  (cmd_token == 'push_left') or
-                  (cmd_token == 'push_right')):
-
-                push_cmd_src_loc = lex.GetSrcLoc()
-                push_cmd_text = lex.GetParenExpr()
-                if ((len(push_cmd_text) < 2) or
-                        (push_cmd_text[0] != '(') or
-                        (push_cmd_text[-1] != ')')):
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '      Error near ' + lex.error_leader() + '\n'
-                                     '      Bad \"push\" command.  Expected an expression in parenthesis.\n')
-                push_cmd_text = push_cmd_text[1:-1]
-
-                if (cmd_token == 'push_right'):
-                    push_command = PushRightCommand(push_cmd_text,
-                                                    push_cmd_src_loc)
-                    user_push_right_commands.append(push_command)
-                else:
-                    push_command = PushLeftCommand(push_cmd_text,
-                                                   push_cmd_src_loc)
-                    user_push_left_commands.append(push_command)
-                self.instance_commands.append(push_command)
-
-            elif ((cmd_token == 'pop') or
-                  (cmd_token == 'pop_left') or
-                  (cmd_token == 'pop_right')):
-
-                pop_cmd_text = lex.GetParenExpr()
-                pop_cmd_src_loc = lex.GetSrcLoc()
-                if (cmd_token == 'pop_right'):
-                    if len(user_push_right_commands) > 0:
-                        push_command = user_push_right_commands.pop()
-                    else:
-                        raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                         '      Error near ' + lex.error_leader() + '\n'
-                                         '      Too many \"pop_right\" commands.\n')
-                    pop_command = PopRightCommand(push_command,
-                                                  pop_cmd_src_loc)
-                else:
-                    if len(user_push_left_commands) > 0:
-                        push_command = user_push_left_commands.pop()
-                    else:
-                        raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                         '      Error near ' + lex.error_leader() + '\n'
-                                         '      Too many pop, (or pop_left) commands.\n')
-                    pop_command = PopLeftCommand(push_command,
-                                                 pop_cmd_src_loc)
-                self.instance_commands.append(pop_command)
-
-            else:
-
-                # Otherwise, 'cmd_token' is not a command at all.
-                # Instead it's the name of an object which needs to be
-                # defined or instantiated.
-                # First, let's figure out which.
-
-                # (small detail: The "class" keyword is optional
-                #                and can be skipped.)
-                if cmd_token == 'class':
-                    object_name = lex.get_token()
-                else:
-                    object_name = cmd_token
-
-                next_symbol = lex.get_token()
-                #print('Parse(): next_token=\"'+next_symbol+'\"')
-
-                class_parents = []
-
-                if next_symbol == 'inherits':
-
-                    # Then read in the list of classes which are parents of
-                    # of this class.  (Multiple inheritance is allowed.)
-                    # (We don't yet check to insure that these are valid class
-                    #  names.  We'll do this later in LookupStaticRefs().)
-
-                    syntax_err_inherits = False
-
-                    while True:
-                        next_symbol = lex.get_token()
-                        if ((next_symbol == '{') or
-                                (next_symbol == lex.eof)):
-                            break
-                        elif (next_symbol == '='):
-                            syntax_err_inherits = True
-                            break
-                        else:
-                            class_parents.append(StrToNode(next_symbol,
-                                                           self,
-                                                           lex.GetSrcLoc()))
-                    if len(class_parents) == 0:
-                        syntax_err_inherits = True
-
-                    if syntax_err_inherits:
-                        raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                         '      Error near ' + lex.error_leader() + '\n'
-                                         '      \"inherits\" should be followed by one or more class names.\n')
-
-                if next_symbol == '{':
-                    child_name = object_name
-
-                    # Check to see if this class has already been defined.
-                    # (IE. check if it present in the list of children.)
-                    # If the name (child_name) matches another class (child),
-                    # then the contents of the new class will be appended to
-                    # the old.  This way, class definitions can be augmented
-                    # later.  (This is the way "namespaces" work in C++.)
-                    child = self.children.get(child_name)
-                    # If found, we refer to it as "child".
-                    # If not, then we create a new StaticObj named "child".
-                    if child is None:
-                        child = StaticObj(child_name, self)
-                        self.children[child_name] = child
-                    assert(child.name == child_name)
-
-                    # Either way we invoke child.Parse(), to
-                    # add contents (class commands) to child.
-                    child.Parse(lex)
-                    child.class_parents += class_parents
-
-                elif next_symbol == '=':
-                    next_symbol = lex.get_token()
-                    if next_symbol == 'new':
-                        base_name = object_name
-                        base_srcloc = lex.GetSrcLoc()
-                        array_slice_str = ''
-                        if base_name.find('/') != -1:
-                            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                             '       Error near ' + ErrorLeader(base_srcloc.infile,
-                                                                                base_srcloc.lineno) + '\n'
-                                             '          (You can not instantiate some other object\'s members.)\n'
-                                             '       Invalid instance name: \"' + base_name + '\"\n')
-
-                        elif base_name in self.instname_refs:
-                            ref_srcloc = self.instname_refs[base_name]
-                            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                             '       Duplicate class/array \"' + base_name + '\"\n'
-                                             '       This occurs near:\n'
-                                             '         ' + ErrorLeader(ref_srcloc.infile,
-                                                                       ref_srcloc.lineno) + '\n'
-                                             '       and also near:\n'
-                                             '         ' + ErrorLeader(base_srcloc.infile,
-                                                                       base_srcloc.lineno) + '\n')
-                        else:
-                            self.instname_refs[base_name] = base_srcloc
-
-                        # Check for syntax allowing the user to instantiate
-                        # PART of an array. For example, check for this syntax:
-                        # "monomers[20-29] = new ...".  This only fills in a
-                        # portion of the array from: monomers[20]...monomers[29]
-                        #
-                        # We also have to deal with multidimensional syntax
-                        # like this: "cells[3][2-3][1][4-7] = new..."
-                        # Split the "cells[3][2-3][2][4-7][2]" string into
-                        # "cells[3][", "][1][", and "]".
-                        # Later, we will instantiate InstanceObjs with names:
-                        # "cells[3][2][1][4]"
-                        # "cells[3][2][1][5]"
-                        # "cells[3][2][1][6]"
-                        # "cells[3][2][1][7]"
-                        # "cells[3][3][1][4]"
-                        # "cells[3][3][1][5]"
-                        # "cells[3][3][1][6]"
-                        # "cells[3][3][1][7]"
-
-                        p1 = base_name.find('[')
-                        if p1 == -1:
-                            p1 = len(base_name)
-                        else:
-                            p1 += 1
-                        array_name_tkns = [base_name[0:p1]]
-                        array_name_offsets = []
-
-                        p2 = -1
-                        p4 = p1
-                        while p4 < len(base_name):
-                            p3 = base_name.find(']', p1)
-
-                            if p3 == -1:
-                                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                 '       Expected a \']\' character following:\n'
-                                                 '       \"' +
-                                                 base_name[0:p1] +
-                                                 '\", located near:\n'
-                                                 '         ' + ErrorLeader(ref_srcloc.infile,
-                                                                           ref_srcloc.lineno) + '\n')
-
-                            # Search for a '-', ':', or '*' character between []
-                            # For example "monomers[20-29] = "
-                            # If present, the user wants us to fill a range
-                            # inside an array. This could be a multi-dimensional
-                            # array, (eg "cells[3][2-6][4-11] = "), so we must
-                            # figure out which entries in the array the user
-                            # wants us to fill (in this case, "[2-6][4-11]")
-                            p2 = base_name.find('-', p1)
-                            if p2 == -1:
-                                p2 = len(base_name)
-                            if p2 > p3:
-                                p2 = base_name.find(':', p1)
-                            if p2 == -1:
-                                p2 = len(base_name)
-                            if p2 > p3:
-                                p2 = base_name.find('*', p1)
-                            if p2 == -1:
-                                p2 = len(base_name)
-
-                            p4 = p3 + 1
-                            if p4 < len(base_name):
-                                if base_name[p4] == '[':
-                                    p4 += 1  # skip over it
-                                else:
-                                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                     '       Expected a \'[\' character forllowing a \']\' character in\n'
-                                                     '       \"' +
-                                                     base_name[
-                                                         0:p2 + 1] + '\", located near:\n'
-                                                     '         ' + ErrorLeader(ref_srcloc.infile,
-                                                                               ref_srcloc.lineno) + '\n')
-
-                            if p2 > p3:
-                                # Then no '-', ':', or '*' character was found
-                                # between '[' and the subsequent ']' character
-                                # In that case, ignore this token
-
-                                token = base_name[p1:p4]
-                                # append all this text to the previous token
-                                if len(array_name_tkns) == 0:
-                                    array_name_tkns.append(token)
-                                else:
-                                    array_name_tkns[-1] = array_name_tkns[-1] + token
-                                array_slice_str = 'slice '
-                            else:
-
-                                assert((p1 < p2) and (p2 < p3))
-                                index_offset_str = base_name[p1:p2]
-                                if len(index_offset_str) == 0:
-                                    index_offset = 0
-
-                                elif (not str.isdigit(index_offset_str)):
-                                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                     '       Expected a nonnegative integer preceding the \'' +
-                                                     base_name[
-                                                         p2] + '\' character in:\n'
-                                                     '       \"' +
-                                                     base_name[
-                                                         0:p2 + 1] + '\", located near:\n'
-                                                     '         ' + ErrorLeader(ref_srcloc.infile,
-                                                                               ref_srcloc.lineno) + '\n')
-                                else:
-                                    index_offset = int(index_offset_str)
-                                token = base_name[p3:p4]
-                                array_name_tkns.append(token)
-                                array_name_offsets.append(index_offset)
-
-                            p1 = p4
-
-                        # If the statobj_str token contains a ']' character
-                        # then this means the user wants us to make multiple
-                        # copies of this template.  The number of copies
-                        # to instantiate is enclosed in the [] characters
-                        # (Example wat = new Water[3000] creates
-                        #  3000 instantiations of the Water template
-                        #  named wat[1], wat[2], wat[3], ... wat[3000]).
-
-                        # Note: Here '[' and ']' have a special meaning.
-                        # So lex.get_token() should not treat them as
-                        # ordinary word characters.  To prevent this:
-                        orig_wordterminators = lex.wordterminators
-                        lex.wordterminators += '[],'
-
-                        class_name_str = lex.get_token()
-                        if ((class_name_str == lex.eof) or
-                                (class_name_str == '}')):
-                            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                             '       Error near ' + lex.error_leader() + '\n'
-                                             'Class ends prematurely. (Incomplete \"new\" statement.)')
-
-                        assert(len(class_name_str) > 0)
-
-                        if (class_name_str[0] == '['):
-                            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                             '      Error near ' + lex.error_leader() + '\n'
-                                             '      new ' + class_name_str + '\n'
-                                             'Bracketed number should be preceeded by a class name.')
-                        class_names = []
-                        weights = []
-                        num_by_type = []
-                        if class_name_str == 'random':
-                            class_names, weights, num_by_type = self._ParseRandom(
-                                lex)
-                            tmp_token = lex.get_token()
-                            if len(tmp_token) > 0:
-                                if tmp_token[0] == '.':
-                                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                     '      Error near ' + lex.error_leader() + '\n'
-                                                     '      \"' + tmp_token + '\" should not follow random()\n'
-                                                     '\n'
-                                                     '      Coordinate transformations and other commands (such as \"' +
-                                                     tmp_token + '\")\n'
-                                                     '      should appear after each class name inside the random() statement,\n'
-                                                     '      not after it.  For example, do not use:\n'
-                                                     '      \"lipids=new random([DPPC,DLPC],[0.5,0.5]).move(0,0,23.6)\"\n'
-                                                     '         Use this instead:\n'
-                                                     '      \"lipids=new random([DPPC.move(0,0,23.6),DLPC.move(0,0,23.6)],[0.5,0.5])\"\n')
-                                lex.push_token(tmp_token)
-                        else:
-                            class_name, class_suffix, class_suffix_srcloc = \
-                                self._ProcessClassName(class_name_str, lex)
-
-                        array_size = []
-                        array_suffixes = []
-                        array_srclocs = []
-
-                        # A general "new" statement could look like this:
-                        # "m = new Mol.scale(3) [2].trans(0,4.5,0).rotate(30,0,0,1)
-                        #                       [3].trans(0,0,4.5)"
-                        # So far we have processed "m = new Mol.scale(3)".
-                        # Now, we need to deal with:
-                        #  "[2].trans(0,4.5,0).rotate(30,0,0,1) [3].trans(0,0,4.5)"
-                        while True:
-                            new_token = lex.get_token()
-                            # if ((new_token == '') or (new_token == lex.eof)):
-                            #    break
-                            if new_token == '[':
-                                number_str = lex.get_token()
-                                close_bracket = lex.get_token()
-                                if ((not str.isdigit(number_str)) or
-                                        (close_bracket != ']')):
-                                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                     '     Error in \"new\" statement near ' + lex.error_leader() + '\n'
-                                                     '     A \'[\' character should be followed by a number and a \']\' character.')
-                                array_size.append(int(number_str))
-                                suffix = lex.get_token()
-
-                                if ((suffix == '') or (suffix == lex.eof)):
-                                    array_suffixes.append('')
-                                    array_srclocs.append(base_srcloc)
-                                    break
-                                if suffix[0] == '.':
-                                    lex.push_token(suffix[1:])
-                                    suffix_func = lex.GetParenExpr()
-                                    suffix = '.' + suffix_func
-                                    array_suffixes.append(suffix)
-                                    array_srclocs.append(lex.GetSrcLoc())
-                                else:
-                                    array_suffixes.append('')
-                                    array_srclocs.append(base_srcloc)
-                                    lex.push_token(suffix)
-                                    if suffix != '[':
-                                        break
-                            else:
-                                lex.push_token(new_token)
-                                break
-                        srcloc_final = lex.GetSrcLoc()
-
-                        lex.wordterminators = orig_wordterminators
-
-                        assert(len(array_size) == len(array_suffixes))
-
-                        if len(array_size) > 0:
-                            if len(array_name_offsets) == 0:
-                                assert(len(array_name_tkns) == 1)
-                                array_name_offsets = [0] * len(array_size)
-                                array_name_tkns[0] = array_name_tkns[0] + '['
-                                for d in range(0, len(array_size) - 1):
-                                    array_name_tkns.append('][')
-                                array_name_tkns.append(']')
-
-                            if len(array_name_offsets) != len(array_size):
-                                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                 '     Error in \"new\" statement near/before ' + lex.error_leader() + '\n'
-                                                 '     Array ' + array_slice_str +
-                                                 'dimensionality on the left side of the \'=\' character (' + str(
-                                                     len(array_name_offsets)) + ')\n'
-                                                 '     does not match the array dimensionality on the right side (' + str(len(array_size)) + ').\n')
-
-                        # If the user wants us to instantiate a
-                        # multidimensional array of class instances
-                        # then we must loop through this multidimensional
-                        # array and create a new instance for each entry.
-                        # For example fill a 3 dimensional volume
-                        # with 1000 water molecules
-                        # Example 1:
-                        #    solvent = new Water [10][10][10]
-                        #    (The coordinates must be read separately.)
-                        #    In this example array_size = [10,10,10]
-                        #                      array_suffixes = ['','','']
-                        # Example 2:
-                        #    solvent = new Water.transcm(0,0,0)
-                        #                        [10].trans(0,0,4)
-                        #                        [10].trans(0,4,0).rot(45,0,0,1)
-                        #                        [10].trans(4,0,0)
-                        #    (This command generates a 10x10x10 lattice
-                        #     simple cubic lattice of regularly spaced
-                        #     water molecules pointing the same direction.)
-                        #    In this example array_size = [10,10,10]
-                        #      and
-                        #    class_suffix = 'transcm(0,0,0)'
-                        #      and
-                        #    array_suffixes = ['trans(0,0,4)',
-                        #                      'trans(0,4,0).rot(45,0,0,1)',
-                        #                      'trans(4,0,0)']
-                        # Note that tree ignores the "trans()"
-                        #     commands, it stores them so that inherited
-                        #     classes can attempt to process them.
-
-                        D = len(array_size)
-                        if D > 0:
-
-                            i_elem = 0  # (used to look up selection_list[])
-                            if len(num_by_type) > 0:
-                                selection_list = []
-                                for i in range(0, len(num_by_type)):
-                                    selection_list += [i] * num_by_type[i]
-                                random.shuffle(selection_list)
-
-                                num_elements = 1
-                                for d in range(0, D):
-                                    num_elements *= array_size[d]
-                                err_msg_str = str(array_size[0])
-                                for d in range(1, D):
-                                    err_msg_str += '*' + str(array_size[d])
-                                if num_elements != len(selection_list):
-                                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                     '      Error near or before ' + lex.error_leader() + '\n'
-                                                     '      The sum of the numbers in the \"new random([],[])\" command (' + str(
-                                                         len(selection_list)) + ')\n'
-                                                     '      does not equal the number of elements in the array (' + err_msg_str + ')\n')
-
-                            digits = [0 for d in range(0, D)]
-                            table_filled = False
-                            pushed_commands = []
-                            while (not table_filled):
-                                instance_name = array_name_tkns[0]
-                                for d in range(0, D):
-                                    i = digits[d]
-                                    instance_name += str(i +
-                                                         array_name_offsets[d]) +\
-                                        array_name_tkns[d + 1]
-
-                                # Does the user want us to select
-                                # a class at random?
-                                if len(class_names) > 0:
-
-                                    if len(num_by_type) > 0:
-                                        class_name_str = class_names[
-                                            selection_list[i_elem]]
-                                    else:
-                                        class_name_str = RandomSelect(class_names,
-                                                                      weights)
-                                    class_name, class_suffix, class_suffix_srcloc = \
-                                        self._ProcessClassName(
-                                            class_name_str, lex)
-
-                                if class_suffix != '':
-                                    class_suffix_command = \
-                                        PushRightCommand(class_suffix.lstrip('.'),
-                                                         class_suffix_srcloc)
-                                    self.instance_commands.append(
-                                        class_suffix_command)
-                                command = \
-                                    InstantiateCommand(instance_name,
-                                                       ClassReference(class_name,
-                                                                      base_srcloc),
-                                                       base_srcloc)
-                                self.instance_commands.append(command)
-
-                                if class_suffix != '':
-                                    command = \
-                                        PopRightCommand(class_suffix_command,
-                                                        srcloc_final)
-                                    self.instance_commands.append(command)
-
-                                # Now go to the next entry in the table.
-                                # The indices of this table are similar to
-                                # a D-digit integer.  We increment this d-digit
-                                # number now.
-                                d_carry = D - 1
-                                while True:
-                                    digits[d_carry] += 1
-                                    if digits[d_carry] >= array_size[d_carry]:
-                                        digits[d_carry] = 0
-                                        if array_suffixes[d_carry] != '':
-                                            for i in range(0, array_size[d_carry] - 1):
-                                                partner = pushed_commands.pop()
-                                                command = PopRightCommand(partner,
-                                                                          srcloc_final)
-                                                self.instance_commands.append(
-                                                    command)
-                                        d_carry -= 1
-                                    else:
-                                        if array_suffixes[d_carry] != '':
-                                            command = PushRightCommand(array_suffixes[d_carry].lstrip('.'),
-                                                                       array_srclocs[d_carry])
-                                            pushed_commands.append(command)
-                                            self.instance_commands.append(
-                                                command)
-                                        break
-                                    if d_carry < 0:
-                                        table_filled = True
-                                        break
-
-                                # (used to look up selection_list[])
-                                i_elem += 1
-                            pass
-
-                        else:
-                            if len(class_names) > 0:
-                                assert(len(num_by_type) == 0)
-                                # if len(num_by_type) > 0:
-                                #    class_name_str = class_names[selection_list[i_elem]]
-                                # else:
-                                #    class_name_str = RandomSelect(class_names,
-                                #                                  weights)
-                                class_name_str = RandomSelect(class_names,
-                                                              weights)
-                                class_name, class_suffix, class_suffix_srcloc = \
-                                    self._ProcessClassName(class_name_str, lex)
-                            if class_suffix != '':
-                                class_suffix_command = \
-                                    PushRightCommand(class_suffix.lstrip('.'),
-                                                     class_suffix_srcloc)
-                                self.instance_commands.append(
-                                    class_suffix_command)
-                            command = \
-                                InstantiateCommand(base_name,
-                                                   ClassReference(class_name,
-                                                                  base_srcloc),
-                                                   base_srcloc)
-                            self.instance_commands.append(command)
-
-                            if class_suffix != '':
-                                command = \
-                                    PopRightCommand(class_suffix_command,
-                                                    srcloc_final)
-                                self.instance_commands.append(command)
-
-                    else:
-
-                        # Now check for commands using this syntax:
-                        #
-                        # "MolNew    =    MolOld.rot(45,1,0,0).scale(100.0)"
-                        #    /|\           /|\   `-----------.------------'
-                        #     |             |                |
-                        # child_name  parent_name    optional suffix
-
-                        child_name = object_name
-                        parent_name_str = next_symbol
-
-                        child = StaticObj(child_name, self)
-
-                        parent_name, suffix, suffix_srcloc = \
-                            self._ProcessClassName(parent_name_str, lex)
-
-                        child.class_parents.append(StrToNode(parent_name,
-                                                             self,
-                                                             lex.GetSrcLoc()))
-
-                        if suffix != '':
-                            # Assume the command is a StackableCommand. (This
-                            # way it will enclose the commands of the parents.)
-                            # Stackable commands come in (Push...Pop) pairs.
-                            push_command = PushLeftCommand(suffix,
-                                                           suffix_srcloc)
-                            pop_command = PopLeftCommand(push_command,
-                                                         suffix_srcloc)
-                            push_mod_command = ModCommand(push_command, './')
-                            pop_mod_command = ModCommand(pop_command, './')
-                            child.instance_commands_push.append(
-                                push_mod_command)
-                            child.instance_commands_pop.insert(
-                                0, pop_mod_command)
-
-                            #sys.stderr.write('child.instance_commands_push = '+str(child.instance_commands_push)+'\n')
-
-                            #sys.stderr.write('child.instance_commands_pop = '+str(child.instance_commands_pop)+'\n')
-
-                        # Check to see if this class has already been defined.
-                        if self.children.get(child_name) is not None:
-                            if self.children[i].IsDeleted():
-                                del self.children[child_name]
-                            else:
-                                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                                 '      Error near ' + lex.error_leader() + '\n'
-                                                 '      The name \"' + child_name + '\" is already in use.')
-
-                        self.children[child_name] = child
-
-                else:
-
-                    # Otherwise hopefully this is a post-instance command
-                    # (a command applied to a class which has been instantiated)
-                    #   In that case, the object_name would be followed by
-                    #   a dot and a function-call containing a '(' paren (which
-                    # would have ended up stored in the next_symbol variable).
-
-                    open_paren_encountered = False
-                    if (next_symbol == '('):
-                        open_paren_encountered = True
-                        # put '(' back in the stream
-                        lex.push_token(next_symbol)
-
-                    i_dot = object_name.rfind('.')
-                    i_slash = object_name.rfind('/')
-                    dot_encountered = ((i_dot != -1) and
-                                       ((i_slash == -1) or (i_slash < i_dot)))
-
-                    if (open_paren_encountered and dot_encountered and
-                            (object_name[:1] != '[')):
-
-                        obj_descr_str, suffix, suffix_srcloc = \
-                            self._ExtractSuffix(object_name, lex)
-
-                        path_tokens = obj_descr_str.split('/')
-                        i_last_ptkn, staticobj = FollowPath(path_tokens,
-                                                            self,
-                                                            lex.GetSrcLoc())
-                        instobj_descr_str = './' + \
-                            '/'.join(path_tokens[i_last_ptkn:])
-
-                        # I still support the "object_name.delete()" syntax for
-                        # backwards compatibility.  (However newer input files
-                        # use this equivalent syntax: "delete object_name")
-                        if suffix == 'delete()':
-                            delete_command = DeleteCommand(suffix_srcloc)
-                            mod_command = ModCommand(delete_command,
-                                                     instobj_descr_str)
-                            staticobj.instance_commands.append(mod_command)
-                        else:
-                            push_command = PushLeftCommand(suffix,
-                                                           suffix_srcloc,
-                                                           '.')
-                            pop_command = PopLeftCommand(push_command,
-                                                         suffix_srcloc,
-                                                         '.')
-                            push_mod_command = ModCommand(push_command,
-                                                          instobj_descr_str)
-                            pop_mod_command = ModCommand(pop_command,
-                                                         instobj_descr_str)
-                            if instobj_descr_str != './':
-                                # sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
-                                #                 staticobj.name+'.instance_commands\n')
-                                staticobj.instance_commands.append(
-                                    push_mod_command)
-                                staticobj.instance_commands.append(
-                                    pop_mod_command)
-                            else:
-                                # sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
-                                #                 staticobj.name+'.instance_commands_push\n')
-                                #     Question: Should I make these PushRight commands and
-                                #               append them in the opposite order?
-                                # If so I also have to worry about the case
-                                # above.
-                                staticobj.instance_commands_push.append(
-                                    push_mod_command)
-                                staticobj.instance_commands_pop.insert(
-                                    0, pop_mod_command)
-
-                    else:
-                        # Otherwise, the cmd_token is not any of these:
-                        # "write", "write_once", "replace", "create_vars"
-                        # "delete", or "category".
-                        # ... and it is ALSO not any of these:
-                        # the name of a class (StaticObj), or
-                        # the name of an instance (InstanceObj)
-                        #   followed by either a '.' or "= new"
-                        #
-                        # In that case, it is a syntax error:
-                        raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                         '       Syntax error at or before ' + lex.error_leader() + '\n'
-                                         '       \"' + object_name + ' ' + next_symbol + '\".')
-
-        # Keep track of the location in the user's input files
-        # where the definition of this object ends.
-        self.srcloc_end = lex.GetSrcLoc()
-
-        # Finally, if there are any remaining user_push_left_commands or
-        # user_push_right_commands, deal with them (by popping them).
-        for push_command in user_push_left_commands:
-            push_command = user_push_left_commands.pop()
-            pop_command = PopLeftCommand(push_command,
-                                         self.srcloc_end)
-            self.instance_commands.append(pop_command)
-
-        for push_command in user_push_right_commands:
-            push_command = user_push_right_commands.pop()
-            pop_command = PopRightCommand(push_command,
-                                          self.srcloc_end)
-            self.instance_commands.append(pop_command)
-
-    @staticmethod
-    def CleanupReadTemplate(tmpl_contents, lex):
-        # 1) Remove any newlines at the beginning of the first text block
-        # in tmpl_content.(Sometimes they cause ugly extra blank lines)
-        assert(len(tmpl_contents) > 0)
-        if isinstance(tmpl_contents[0], TextBlock):
-            first_token_strip = tmpl_contents[0].text.lstrip(' ')
-            if ((len(first_token_strip) > 0) and
-                    (first_token_strip[0] in lex.newline)):
-                tmpl_contents[0].text = first_token_strip[1:]
-                tmpl_contents[0].srcloc.lineno += 1
-
-        # 2) Remove any trailing '}' characters, and complain if absent.
-        #   The last token
-        assert(isinstance(tmpl_contents[-1], TextBlock))
-        assert(tmpl_contents[-1].text in ['}', ''])
-        if tmpl_contents[-1].text == '}':
-            del tmpl_contents[-1]
-        else:
-            tmpl_begin = None
-            if isinstance(tmpl_contents[0], TextBlock):
-                tmpl_begin = tmpl_contents[0].srcloc
-            elif isinstance(tmpl_contents[0], VarRef):
-                tmpl_begin = tmpl_contents[0].srcloc
-            else:
-                assert(False)
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '      Error near ' + lex.error_leader() + '\n\n'
-                             '      Premature end to template.\n'
-                             '(Missing terminator character, usually a \'}\'.) The\n'
-                             'incomplete template begins near ' + ErrorLeader(tmpl_begin.infile, tmpl_begin.lineno) + '\n')
-        # 3) Finally, if there is nothing but whitespace between the
-        #   last newline and the end, then strip that off too.
-        if isinstance(tmpl_contents[-1], TextBlock):
-            i = len(tmpl_contents[-1].text) - 1
-            if i >= 0:
-                while ((i >= 0) and
-                       (tmpl_contents[-1].text[i] in lex.whitespace) and
-                       (tmpl_contents[-1].text[i] not in lex.newline)):
-                    i -= 1
-                if (tmpl_contents[-1].text[i] in lex.newline):
-                    tmpl_contents[-1].text = tmpl_contents[-1].text[0:i + 1]
-
-    def LookupStaticRefs(self):
-        """ Whenever the user requests to instantiate a new copy of a class,
-        the name of that class is stored in self.instance_commands.
-        This name is stored as a string.  After all of the classes have been
-        defined, then we go back through the tree and replace these names
-        with pointers to actual StaticObjs which correspond to those classes.
-        (This was deferred until all of the classes have been defined so
-        that users can refer to classes that they will define later on.)
-
-        """
-
-        # Now do the same for any children which
-        # are created during instantiation:
-        for command in self.instance_commands:
-            # Does this command create/instantiate a new copy of a class?
-            if isinstance(command, InstantiateCommand):
-                # If so, figure out which statobj is referred to by
-                # statobj_str.
-                assert(isinstance(command.class_ref.statobj_str, basestring))
-                command.class_ref.statobj = StrToNode(command.class_ref.statobj_str,
-                                                      self,
-                                                      command.class_ref.srcloc)
-
-        # Now recursively resolve StaticObj pointers for the "children"
-        # (in this case, "children" refers to classes whose definitions
-        #  are nested within this one).
-        for child in self.children.values():
-            child.LookupStaticRefs()
-
-    def _ExtractSuffix(self, class_name_str, lex):
-        """
-
-        This ugly function helps process "new" commands such as:
-        mola = new ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)
-        This function expects a string,
-        (such as "ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)")
-        It extracts the class name "ForceFieldA/../MoleculeA"
-        and suffix "move(30,0,0).rot(45,0,0,1)"
-        """
-        # Dots in class names can appear for 2 reasons:
-        #   1) as part of a path like "../" describing the location
-        #      where this class was defined relative to the caller.
-        #      In that case it will be preceeded or followed by
-        #      either another dot '.', or a slash '/'
-        #   2) as part of a "suffix" which appears after the name
-        #      containing instructions which modify how to
-        #      instantiate that class.
-        # Case 1 is handled elsewhere.  Case 2 is handled here.
-        i_dot = 0
-        while i_dot < len(class_name_str):
-
-            i_dot = class_name_str.find('.', i_dot)
-
-            if i_dot == -1:
-                break
-            # Is the '.' character followed by another '.', as in ".."?
-            # If so, it's part of a path such as "../Parent/Mol', (if
-            # so, it's not what we're looking for, so keep searching)
-            if i_dot < len(class_name_str) - 1:
-                if class_name_str[i_dot + 1] == '.':
-                    i_dot += 1
-                    # otherwise, check to see if it is followed by a '/'?
-                elif class_name_str[i_dot + 1] != '/':
-                    # if not, then it must be part of a function name
-                    break
-
-        class_suffix = ''
-        class_name = class_name_str
-        class_suffix_srcloc = None
-
-        if ((i_dot != -1) and
-                (i_dot < len(class_name_str))):
-            class_suffix = class_name_str[i_dot:]
-            class_name = class_name_str[:i_dot]
-            if class_name_str[-1] != ')':
-                # If it does not already contains the parenthesis?
-                class_suffix += lex.GetParenExpr()
-                class_suffix_srcloc = lex.GetSrcLoc()
-            # sys.stderr.write('  splitting class name into class_name.suffix\n'
-            #                 '  class_name=\"'+class_name+'\"\n'
-            #                 '      suffix=\"'+class_suffix+'\"\n')
-
-        return class_name, class_suffix.lstrip('.'), class_suffix_srcloc
-
-    def _ProcessClassName(self, class_name_str, lex):
-        """
-
-        This function does some additional
-        processing (occasionaly inserting "..." before class_name).
-        """
-
-        class_name, class_suffix, class_suffix_srcloc = \
-            self._ExtractSuffix(class_name_str, lex)
-
-        # ---- ellipsis hack ----
-        #   (Note-to-self 2012-4-15)
-        # Most users expect ttree.py to behave like a
-        # standard programming language: If the class they are
-        # instantiating was not defined in this specific
-        # location, they expect ttree.py to search for
-        # it outwards, first in the parent's environment,
-        # and then in the parent's parent's environment,
-        # and so on, until the object is found.
-        # For example, most users expect this to work:
-        # class A{
-        #   <definition_of_a_goes_here...>
-        # }
-        # class B{
-        #   a = new A
-        # }
-        # Notice in the example above we did not have to specify where "A"
-        # was defined, because it is defined in the parent's
-        # environment (ie. immediately outside B's environment).
-        #
-        #    One can obtain the equivalent behavior in ttree.py
-        # using ellipsis syntax:     "a = new .../A" symbol.
-        # The ellipsis ".../" tells ttree.py to search upwards
-        # for the object to the right of it ("A")
-        #    In order to make ttree.py behave the way
-        # most users are expecting, we artificially insert a
-        # ".../" before the class name here.  (Later on, the
-        # code that processes the ".../" symbol will take
-        # care of finding A.)
-
-        if (len(class_name) > 0) and (class_name[0] not in ('.', '/', '*', '?')):
-            class_name = '.../' + class_name
-
-        return class_name, class_suffix, class_suffix_srcloc
-
-    def _ParseRandom(self, lex):
-        bracket1 = lex.get_token()
-        bracket2 = lex.get_token()
-        if ((bracket1 != '(') and (bracket1 != '[')):
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '       Error near ' + lex.error_leader() + '\n'
-                             'Expected a \"([\" following ' + class_name + '.')
-        class_names = []
-        token = ''
-        prev_token = '['
-        while True:
-            token = lex.get_token()
-            if (token == '('):
-                lex.push_token(token)
-                token = lex.GetParenExpr()
-                if (prev_token not in (',', '[', '(')):
-                    assert(len(class_names) > 0)
-                    class_names[-1] = prev_token + token
-                    prev_token = prev_token + token
-                else:
-                    class_names.append(token)
-                    prev_token = token
-            else:
-                if ((token == ']') or
-                    (token == lex.eof) or
-                    (token == '}') or
-                    ((token in lex.wordterminators) and
-                     (token != ','))):
-                    if (prev_token in (',', '[', '(')):
-                        class_names.append('')
-                    break
-                if token != ',':
-                    class_names.append(token)
-                elif (prev_token in (',', '[', '(')):
-                    class_names.append('')
-                prev_token = token
-
-        token_comma = lex.get_token()
-        bracket1 = lex.get_token()
-        if ((token != ']') or
-                (token_comma != ',') or
-                (bracket1 != '[')):
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '       Error near ' + lex.error_leader() + '\n'
-                             'Expected a list of class names enclosed in [] brackets, followed by\n'
-                             'a comma, and then a list of probabilities also enclosed in [] brackets.\n'
-                             '(A random-seed following another comma is optional.)')
-
-        weights = []
-        while True:
-            token = lex.get_token()
-            if ((token == ']') or
-                (token == lex.eof) or
-                (token == '}') or
-                ((token in lex.wordterminators) and
-                 (token != ','))):
-                break
-            if token != ',':
-                try:
-                    weight = float(token)
-                except ValueError:
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error near ' + lex.error_leader() + '\n'
-                                     '       \"' + token + '\"\n'
-                                     'Expected a list of numbers enclosed in [] brackets.')
-                if (weight < 0.0):
-                    raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                     '       Error near ' + lex.error_leader() + '\n'
-                                     '       Negative numbers are not allowed in \"random(\" argument list.\n')
-                weights.append(weight)
-
-        bracket2 = lex.get_token()
-        if ((token != ']') or
-                (bracket2 not in (')', ','))):
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '       Error near ' + lex.error_leader() + '\n'
-                             'Expected a \")\" or a \",\" following the list of numeric weights.')
-
-        if len(class_names) != len(weights):
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '       Error near ' + lex.error_leader() + '\n'
-                             'Unequal number of entries in object list and probability list.\n')
-
-        # Are all the entries in the "weights" array integers?
-        # If they are then, treat them as molecule counters,
-        # ot probabilities
-        num_by_type = []
-        for i in range(0, len(weights)):
-            # are the weights all positive integers?
-            n = int(weights[i])
-            if n == weights[i]:
-                num_by_type.append(n)
-        if len(num_by_type) < len(weights):
-            num_by_type = []
-
-        tot_weight = sum(weights)
-        if (tot_weight <= 0.0):
-            raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                             '       Error near ' + lex.error_leader() + '\n'
-                             '       The numbers in the \"random(\" argument list can not all be zero.\n')
-        for i in range(0, len(weights)):
-            weights[i] /= tot_weight
-
-        if bracket2 == ',':
-            try:
-                token = lex.get_token()
-                seed = int(token)
-                random.seed(seed)
-            except ValueError:
-                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                 '       Error near ' + lex.error_leader() + '\n'
-                                 '       \"' + token + '\"\n'
-                                 'Expected an integer (a seed) following the list of weights.')
-            bracket2 = lex.get_token()
-            if (bracket2 != ')'):
-                raise InputError('Error(' + g_module_name + '.StaticObj.Parse()):\n'
-                                 '       Error near ' + lex.error_leader() + '\n'
-                                 '       \"' + token + '\"\n'
-                                 'Expected a \")\".')
-        else:
-            random.seed()
-
-        return (class_names, weights, num_by_type)
-
-    def BuildCommandList(self, command_list):
-        """
-        Search the commands in the tree and make a linear list of commands
-        in the order they should be carried out.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        # Add a special note to the list of commands to indicate which object
-        # the commands refer to.  (This might be useful one day.)
-        # Later we can loop through this command list and still be able to tell
-        # whether or not we are within the scope of a particular class or instance
-        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
-        command_list.append(ScopeBegin(self, self.srcloc_begin))
-
-        # We want to append commands to the command_list in the same order
-        # that these commands appear in the user's input files.
-
-        #    Unfortunately the commands may be interspersed with the creation of
-        # new StaticObjs which have their own commands which we have to explore
-        # recursively.
-        # Fortunately each child (StaticObj) has a srcloc_begin member, so we
-        # can infer the correct order of all the commands belonging to the
-        # children and correctly insert them into the correct place in between
-        # the commands of the parent.
-
-        srcloc2command_or_child = {}
-
-        for command in self.commands:
-            srcloc2command_or_child[command.srcloc] = command
-
-        for child in self.children.values():
-            srcloc = child.srcloc_begin
-            # special case: Some children do not have a srcloc because
-            # they were generated automatically.  These children should
-            # not have any commands either so we can ignore them.
-            if srcloc != None:
-                srcloc2command_or_child[srcloc] = child
-            else:
-                assert(len(child.commands) == 0)
-
-        for srcloc in sorted(srcloc2command_or_child.keys()):
-            entry = srcloc2command_or_child[srcloc]
-            if isinstance(entry, StaticObj):
-                child = entry
-                child_commands = []
-                child.BuildCommandList(child_commands)
-                command_list += child_commands
-            else:
-                command_list.append(entry)
-
-        command_list.append(ScopeEnd(self, self.srcloc_end))
-
-    def __str__(self):
-        out_str = self.name
-        if len(self.children) > 0:
-            out_str += '('
-            i = 0
-            for child in self.children.values():
-                if i + 1 < len(self.children):
-                    out_str += str(child) + ', '
-                else:
-                    out_str += str(child) + ')'
-                i += 1
-
-        return out_str
-
-
-def RandomSelect(entries, weights):
-    """ Return an entry from a list at random using
-        a (normalized) list of probabilities. """
-    assert(len(entries) == len(weights))
-    x = random.random()
-    i = 0
-    tot_probability = 0.0
-    while i < len(weights) - 1:
-        tot_probability += weights[i]
-        if x <= tot_probability:
-            break
-        i += 1
-    return entries[i]
-
-
-class InstanceObjBasic(object):
-    """ A simplified version of InstanceObj.
-        See the documentation/comments for InstanceObj for more details.
-        (Leaf nodes (variables) are typically stored as InstanceObjBasic objects
-         More general, non-leaf nodes are stored using InstanceObj objects.)
-
-    """
-
-    __slots__ = ["name", "parent"]
-
-    def __init__(self,
-                 name='',
-                 parent=None):
-        self.parent = parent  # the environment/object which created this object
-        # Example:
-        # Suppose this "molecule" is an amino acid monomer
-        # belonging to a protein.  The "parent" refers to
-        # the InstanceObj for the protein.  ".parent" is
-        # useful for traversing the global instance tree.
-        #   (use InstanceObj.statobj.parent for
-        #   traversing the global static tree)
-
-        self.name = name    # A string uniquely identifying this object in
-        # in it's "parent" environment.
-        # (It is always the same for every instance
-        #  of the parent object.  It would save memory to
-        #  get rid of this member.  Andrew 2012/9/13)
-
-        #self.deleted = False
-
-        # vb##self.var_bindings=None  # List of variables assigned to this object
-        # vb##                        # or None (None takes up less space than an
-        # vb##                        # empty list.)
-
-    # vb##def AddVarBinding(self, var_binding):
-    # vb##    if self.var_bindings is None:
-    # vb##        self.var_bindings = [var_binding]
-    # vb##    else:
-    # vb##        self.var_bindings.append(var_binding)
-
-    # def DeleteSelf(self):
-    #    self.deleted = True
-
-    def DeleteSelf(self):
-        # self.Dealloc()
-        self.parent = self  # This condition (normally never true)
-        # flags the node as "deleted".  (Nodes are never
-        # actually deleted, just flagged.)
-        # I used to have a separate boolean member variable
-        # which was set True when deleted, but I started
-        # eliminated unnecessary data members to save space.
-
-    # def IsDeleted(self):
-    #    return self.deleted
-
-    def IsDeleted(self):
-        # Return true if self.deleted == True  or  self.parent == self
-        # for this node (or for any ancestor node).
-        node = self
-        while node.parent != None:
-            if hasattr(node, 'deleted'):
-                if node.deleted:
-                    return True
-            elif node.parent == node:
-                return True
-            node = node.parent
-        return False
-
-    # def Dealloc(self):
-    #    pass
-        # vb##if self.var_bindings is None:
-        # vb##    return
-        # vb##N = len(self.var_bindings)-1
-        # vb##for i in range(0,len(self.var_bindings)):
-        # vb##    vb = self.var_bindings[N-i]
-        # vb##    cat = vb.category
-        # vb##    assert(self in cat.bindings)
-        # vb##    del cat.bindings[self]
-        # vb##    del self.var_bindings[N-i]
-        # vb##self.var_bindings = None
-
-
-class InstanceObj(InstanceObjBasic):
-    """  InstanceObjs are used to store nodes in the global
-    "instance tree", the tree of all classes (molecules) which have
-    been instantiated.  Recall that whenever a class is instantiated,
-    it's members will be instantiated as well.  Since these
-    members can also be classes, this relationship is hierarchical,
-    and can be represented as a tree.
-    "InstanceObjs" are the data type used to store the nodes in that tree."""
-
-    __slots__ = ["statobj",
-                 "children",
-                 "categories",
-                 "commands",
-                 "commands_push",
-                 "commands_pop",
-                 "srcloc_begin",
-                 "srcloc_end",
-                 "deleted"]
-    #"LookupMultiDescrStr",
-    # "Dealloc",
-    # "DeleteSelf",
-    # "IsDeleted",
-    # "UndeleteSelf",
-    # "DeleteProgeny",
-    #"BuildInstanceTree",
-    #"ProcessCommand",
-    #"ProcessContextNodes",
-    #"BuildCommandList"]
-
-    def __init__(self,
-                 name='',
-                 parent=None):
-
-        InstanceObjBasic.__init__(self, name, parent)
-
-        self.statobj = None      # The statobj node refered to by this instance
-        self.children = {}       # A list of statobjs corresponding to
-        # constituent parts (members) of the
-        # current class instance.
-        # The typical example is to consider the
-        # multiple amino acids (child-molecules)
-        # which must be created in order to create a
-        # new protein (instance) to which they belong
-        # (which would be "self" in this example)
-
-        self.categories = {}         # This member stores the same data as the
-        # Instance variables (ie. variables
-        # with a '$' prefix) are stored in a
-        # category belonging to node.categories
-        # where "node" is of type InstanceObj.
-        # (There is a long explanation of
-        # "categories" in the comments
-        # of class StaticObj.)
-
-        self.commands = []           # An ordered list of commands to carry out
-        # during instantiation
-
-        # Stackable commands to carry out (first, before children)
-        self.commands_push = []
-        # Stackable commands to carry out (last, after children)
-        self.commands_pop = []
-
-        self.srcloc_begin = None     # Keep track of location in user files
-        self.srcloc_end = None     # (useful for error message reporting)
-        self.deleted = False
-
-    def LookupMultiDescrStr(self,
-                            multi_descr_str,
-                            srcloc,
-                            null_list_warning=False,
-                            null_list_error=False):
-        """
-        Post-Instance (PI) modifiers/commands are commands which modify
-        an instance of a class after it has already been instantiated.
-
-        Simple Example:
-
-        class A {
-           ...
-        }
-        class B {
-           a = new A.command_1()
-           a.command_2()
-        }
-
-        In the example above "command_2()" is a ModCommand, and
-        "a" is the multi_descr_str (string describing the correspond InstanceObj).
-        The "command_2()" command will be retroactively pushed onto the
-        list of commands to execute once "a" is instantiated.
-        (This is somewhat counter-intuitive.)
-
-        When array brackets [] and wildcards are used, a single ModCommand
-        can modify many different instances, for example suppose:
-
-        a = new A [2][5][3]
-
-           then "a[1][2][*].command_3()" is equivalent to
-
-        a[0][2][0].command_3()
-        a[0][2][1].command_3()
-        a[0][2][2].command_3()
-
-        In this example "a[1][2][*]" is the multi_descr_str
-
-           "a[*][3][*].command_4()" is equivalent to
-
-        a[0][3][0].command_4()
-        a[0][3][1].command_4()
-        a[1][3][0].command_4()
-        a[1][3][1].command_4()
-
-        In this function, we interpret strings like "a" and "a[*][3][*]"
-        in the examples above, and figure out which InstanceObjs they refer to,
-        and push the corresponding command into that InstanceObjs instance
-        command stack retroactively.
-
-           In addition to [*], you can use [a-b] and [a:b] syntax. For example:
-           "a[0][1-2][0-1].command_3()" and
-           "a[0][1:3][0:2].command_3()" are both equivalent to:
-
-        a[0][1][0].command_3()
-        a[0][1][1].command_3()
-        a[0][2][0].command_3()
-        a[0][2][1].command_3()
-
-        """
-
-        pattern_str = multi_descr_str
-
-        # Suppose pattern_str = 'a[1][*][3]/b[**][2]'
-        # We want to split this string into a list of string fragments
-        # which omits the '*' characters:  [ 'a[',  '][3]/b',  '][2]' ]
-        # However, we only want to do this when * is enclosed in [].
-        pattern_fragments = []
-        ranges_ab = []
-        i_close_prev = 0
-        i_close = 0
-        i_open = 0
-        while True:
-            i_open = pattern_str.find('[', i_open + 1)
-            if i_open == -1:
-                pattern_fragments.append(pattern_str[i_close_prev:])
-                break
-            else:
-                i_close = pattern_str.find(']', i_open + 1)
-                if i_close == -1:
-                    pattern_fragments.append(pattern_str[i_close_prev:])
-                    break
-
-                # If there is a '*' or a ':' character between
-                # the [] brackets, then split the string at '['
-                # (at i_open) and resume reading again at ']'
-                # (at i_close) (and create a new entry in the
-                #  pattern_fragments[] and ranges_ab[] lists)
-                wildcard_here = True
-                range_ab = [0, -1]
-                for j in range(i_open + 1, i_close):
-                    if ((pattern_str[j] == ':') or
-                            ((pattern_str[j] == '-') and (j > i_open + 1)) or
-                            (pattern_str[j] == '*')):
-                        i_wildcard = len(pattern_fragments)
-                        range_a_str = pattern_str[i_open + 1: j]
-                        range_b_str = pattern_str[j + 1: i_close]
-                        if (range_a_str != ''):
-                            if str.isdigit(range_a_str):
-                                range_ab[0] = int(range_a_str)
-                            else:
-                                raise InputError('Error near ' +
-                                                 ErrorLeader(srcloc.infile,
-                                                             srcloc.lineno) + '\n'
-                                                 '   Expected colon-separated integers.\n')
-                        if (range_b_str != ''):
-                            if str.isdigit(range_b_str):
-                                range_ab[1] = int(range_b_str)
-                                # special case: When [a-b] type syntax is
-                                #   used, it selects from a to b inclusive.
-                                #   (IE. b is not a strict upper bound.)
-                                if pattern_str[j] == '-':
-                                    range_ab[1] += 1
-                            else:
-                                raise InputError('Error near ' +
-                                                 ErrorLeader(srcloc.infile,
-                                                             srcloc.lineno) + '\n'
-                                                 '   Expected colon-separated integers.\n')
-                        break
-                    elif j == i_close - 1:
-                        wildcard_here = False
-
-                if wildcard_here:
-                    pattern_fragments.append(
-                        pattern_str[i_close_prev:i_open + 1])
-                    ranges_ab.append(range_ab)
-                    i_close_prev = i_close
-
-        assert(len(pattern_fragments) - 1 == len(ranges_ab))
-        # Now figure out which InstanceObj or InstanceObjs correspond to
-        # the name or set of names suggested by the multi_descr_str,
-        # (after wildcard characters have been substituted with integers).
-
-        instobj_list = []
-        if len(pattern_fragments) == 1:
-            # commenting out:
-            # instobj_list.append(StrToNode(pattern_str, self, srcloc))
-            #
-            # Line above will print an error message if the node is not found.
-            # However sometimes we don't want this.  Use this code instead:
-            path_tokens = pattern_str.split('/')
-            i_last_ptkn, instobj = FollowPath(path_tokens,
-                                              self,
-                                              srcloc)
-
-            # If found add to instobj_list
-
-            if ((i_last_ptkn == len(path_tokens))
-                    and (not instobj.IsDeleted())):
-                instobj_list.append(instobj)
-
-        else:
-            # num_counters equals the number of bracket-enclosed wildcards
-            num_counters = len(pattern_fragments) - 1
-            multi_counters = [ranges_ab[i][0] for i in range(0, num_counters)]
-            all_matches_found = False
-            d_carry = 0
-            while d_carry < num_counters:
-
-                # Find the next InstanceObj in the set of InstanceObjs which
-                # satisfy the wild-card pattern in pattern_fragments.
-
-                while d_carry < num_counters:
-
-                    candidate_descr_str = ''.join([pattern_fragments[i] +
-                                                   str(multi_counters[i])
-                                                   for i in range(0, num_counters)]
-                                                  +
-                                                  [pattern_fragments[num_counters]])
-
-                    # sys.stderr.write('DEBUG: /'+self.name+
-                    #                 '.LookupMultiDescrStr()\n'
-                    #                 '       looking up \"'+
-                    #                 candidate_descr_str+'\"\n')
-
-                    path_tokens = candidate_descr_str.split('/')
-                    i_last_ptkn, instobj = FollowPath(path_tokens,
-                                                      self,
-                                                      srcloc)
-
-                    # If there is an InstanceObj with that name,
-                    # then add it to the list of InstanceObjs to
-                    # which we will apply this modifier function,
-                    # and increment the counters
-
-                    # If found (and if the counter is within the range)...
-                    if ((i_last_ptkn == len(path_tokens)) and
-                        ((ranges_ab[d_carry][1] == -1) or
-                         (multi_counters[d_carry] < ranges_ab[d_carry][1]))):
-                        # (make sure it has not yet been "deleted")
-                        if (not instobj.IsDeleted()):
-                            instobj_list.append(instobj)
-                        d_carry = 0
-                        multi_counters[0] += 1
-                        #sys.stderr.write('DEBUG: InstanceObj found.\n')
-                        break
-
-                    # If there is no InstanceObj with that name,
-                    # then perhaps it is because we have incremented
-                    # the counter too high.  If there are multiple
-                    # counters, increment the next most significant
-                    # counter, and reset this counter to 0.
-                    # Keep looking
-                    # (We only do this if the user neglected to explicitly
-                    #  specify an upper bound --> ranges_ab[d_carry[1]==-1)
-                    elif ((ranges_ab[d_carry][1] == -1) or
-                          (multi_counters[d_carry] >= ranges_ab[d_carry][1])):
-                        #sys.stderr.write('DEBUG: InstanceObj not found.\n')
-                        multi_counters[d_carry] = ranges_ab[d_carry][0]
-                        d_carry += 1
-                        if d_carry >= num_counters:
-                            break
-                        multi_counters[d_carry] += 1
-                    else:
-                        # Object was not found but we keep going.  Skip
-                        # to the next entry in the multi-dimensional list.
-                        d_carry = 0
-                        multi_counters[0] += 1
-                        break
-
-        if (null_list_warning and (len(instobj_list) == 0)):
-            sys.stderr.write('WARNING(' + g_module_name + '.LookupMultiDescrStr()):\n'
-                             '       Potential problem near ' +
-                             ErrorLeader(srcloc.infile,
-                                         srcloc.lineno) + '\n'
-                             '       No objects (yet) matching name \"' + pattern_str + '\".\n')
-        if (null_list_error and
-                (len(instobj_list) == 0)):
-            if len(pattern_fragments) == 1:
-                raise InputError('Error(' + g_module_name + '.LookupMultiDescrStr()):\n'
-                                 '       Syntax error near ' +
-                                 ErrorLeader(srcloc.infile,
-                                             srcloc.lineno) + '\n'
-                                 '       No objects matching name \"' + pattern_str + '\".')
-            else:
-                sys.stderr.write('WARNING(' + g_module_name + '.LookupMultiDescrStr()):\n'
-                                 '       Potential problem near ' +
-                                 ErrorLeader(srcloc.infile,
-                                             srcloc.lineno) + '\n'
-                                 '       No objects (yet) matching name \"' + pattern_str + '\".\n')
-
-        return instobj_list
-
-    def __str__(self):
-        out_str = self.name
-        if len(self.children) > 0:
-            out_str += '('
-            i = 0
-            for child in self.children.values():
-                if i + 1 < len(self.children):
-                    out_str += str(child) + ', '
-                else:
-                    out_str += str(child) + ')'
-                i += 1
-
-        return out_str
-
-    def DeleteSelf(self):
-        self.deleted = True
-
-    #  COMMENT1:       Don't get rid of pointers to yourself.  Knowing which
-    #                 objects you instantiated and destroyed might be useful
-    #                 in case you want to apply multiple delete [*] commands
-    #  COMMENT2:      Don't delete all the child nodes, and commands.  These are
-    #                 needed later (so that text-templates containing references
-    #                 to these nodes don't cause moltemplate to crash.)
-
-    # def UndeleteSelf(self):
-    #    self.deleted = False
-    #
-    #
-    # def DeleteProgeny(self):
-    #    for child in self.children.values():
-    #        if hasattr(child, 'DeleteProgeny'):
-    #            child.DeleteProgeny()
-    #        else:
-    #            child.DeleteSelf()
-    #    self.DeleteSelf();
-
-    def BuildInstanceTree(self,
-                          statobj,
-                          class_parents_in_use):
-        """
-        This takes care of the details of copying relevant data from an StaticObj
-        into a newly-created InstanceObj.  It allocates space for and performs
-        a deep-copy of any instance variables (and new instance categories), but
-        it performs a shallow copy of everything else (template text, etc..).
-        This is done recursively for every child that this class instantiates.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        # sys.stderr.write('  DEBUG: '+self.name+
-        #                 '.BuildInstanceTree('+statobj.name+')\n')
-
-        #instance_refs = {}
-        # Keep track of which line in the file (and which file) we were
-        # in when we began parsing the class which defines this instance,
-        # as well as when we stopped parsing.
-        # (Don't do this if you are recusively searching class_parents because
-        # in that case you would be overwritting .statobj with with the
-        # parent.)
-        if len(class_parents_in_use) == 0:
-            self.statobj = statobj
-            self.srcloc_begin = statobj.srcloc_begin
-            self.srcloc_end = statobj.srcloc_end
-
-        # Make copies of the class_parents' StaticObj data.
-
-        # First deal with the "self.instance_commands_push"
-        # These commands should be carried out before any of the commands
-        # in "self.instance_commands".
-        for command in statobj.instance_commands_push:
-            # self.commands.append(command)
-            self.ProcessCommand(command)
-
-        # Then deal with class parents
-        for class_parent in statobj.class_parents:
-            # Avoid the "Diamond of Death" multiple inheritance problem
-            if class_parent not in class_parents_in_use:
-                # sys.stderr.write('  DEBUG: '+self.name+'.class_parent = '+
-                #                 class_parent.name+'\n')
-                self.BuildInstanceTree(class_parent,
-                                       class_parents_in_use)
-            class_parents_in_use.add(class_parent)
-
-        # Now, deal with the data in THIS object and its children
-        assert((self.commands != None) and (self.categories != None))
-
-        # "instance_categories" contains a list of new "categories" (ie new
-        # types of variables) to create whenever this class is instantiated.
-        # (This is used whenever we create a local counter variable: Suppose we
-        #  want to count the residues within a particular protein, when there
-        #  are multiple copies of the same protein in the simulation.)
-        for cat_name, cat in statobj.instance_categories.items():
-            assert(len(cat.bindings) == 0)
-            self.categories[cat_name] = Category(cat_name)
-            self.categories[cat_name].counter = cat.counter.__copy__()
-            # Note: Later on we will generate leaf nodes corresponding to
-            #       variables, and put references to them in this category.
-
-        # Deal with the "instance_commands",
-        for command in statobj.instance_commands:
-            # self.commands.append(command)
-            self.ProcessCommand(command)
-
-        # Finally deal with the "self.instance_commands_pop"
-        # These commands should be carried out after all of the commands
-        # in "self.instance_commands".
-        for command in statobj.instance_commands_pop:
-            # self.commands.append(command)
-            self.ProcessCommand(command)
-
-    def ProcessCommand(self, command):
-
-        if isinstance(command, ModCommand):
-
-            sys.stderr.write('  processing command \"' + str(command) + '\"\n')
-            mod_command = command
-            instobj_list = self.LookupMultiDescrStr(mod_command.multi_descr_str,
-                                                    mod_command.command.srcloc)
-
-            if isinstance(mod_command.command, DeleteCommand):
-
-                # Delete any objects we have created so far
-                # whose name matches mod_command.multi_descr_str:
-                for instobj in instobj_list:
-                    instobj.DeleteSelf()
-                    # instobj.DeleteProgeny()
-
-            elif len(instobj_list) == 0:
-
-                raise InputError('Error(' + g_module_name + '.ProcessCommand()):\n'
-                                 '       Syntax error at or before ' +
-                                 ErrorLeader(mod_command.command.srcloc.infile,
-                                             mod_command.command.srcloc.lineno) + '\n'
-                                 '       No objects matching name \"' +
-                                 mod_command.multi_descr_str + '\"\n'
-                                 '          (If the object is an array, include brackets. Eg. \"molecules[*][*][*]\")')
-
-            else:
-                for instobj in instobj_list:
-                    assert(not isinstance(mod_command.command, DeleteCommand))
-                    command = mod_command.command.__copy__()
-                    self.ProcessContextNodes(command)
-                    if isinstance(command, PushCommand):
-                        instobj.commands_push.append(command)
-                    elif isinstance(mod_command.command, PopCommand):
-                        instobj.commands_pop.insert(0, command)
-                    else:
-                        # I don't know if any other types commands will ever
-                        # occur but I handle them below, just in case...
-                        assert(not isinstance(command, InstantiateCommand))
-                        instobj.commands.append(command.__copy__())
-
-            return  # ends "if isinstance(command, ModCommand):"
-
-        # Otherwise:
-        command = command.__copy__()
-        self.ProcessContextNodes(command)
-
-        if isinstance(command, InstantiateCommand):
-            sys.stderr.write('  processing command \"' + str(command) + '\"\n')
-            # <- useful later to keep track of the
-            self.commands.append(command)
-            #   order that children were created
-
-            # check to make sure no child of that name was previously defined
-            prev_child = self.children.get(command.name)
-            if ((prev_child != None) and (not prev_child.IsDeleted())):
-                raise InputError('Error near ' +
-                                 ErrorLeader(command.srcloc.infile,
-                                             command.srcloc.lineno) + '\n'
-                                 '   Object \"' + command.name + '\" is already defined.\n')
-
-            child = InstanceObj(command.name, self)
-            command.instobj = child
-
-            if command.class_ref.statobj_str == '':
-                child.DeleteSelf()
-
-                # Why?  This if-then check handles the case when the user
-                # wants to create an array of molecules with random vacancies.
-                # When this happens, some of the instance commands will
-                # contain instructions to create a copy of a molecule with
-                # an empty molecule-type-string (class_ref.statobj_str).
-                # Counter-intuitively, ...
-                #  ...we DO want to create something here so that the user can
-                # safely loop over the array without generating an error.
-                # (Such as to delete elements, or move the remaining
-                #  members in the array.)  We just want to mark it as
-                # 'deleted'.  (That's what "DeleteSelf()" does.)
-            else:
-
-                # This is the heart of "BuildInstanceTree()"
-                # (which implements object composition)
-                new_class_parents_in_use = set([])
-                child.BuildInstanceTree(command.class_ref.statobj,
-                                        new_class_parents_in_use)
-
-            self.children[child.name] = child
-
-        elif isinstance(command, WriteFileCommand):
-            #sys.stderr.write('  processing command \"'+str(command)+'\"\n')
-
-            self.commands.append(command)
-
-            for var_ref in command.tmpl_list:
-                # Process the VarRef entries in the tmpl_list,
-                #   (and check they have the correct prefix: either '$' or '@')
-                # Ignore other entries (for example, ignore TextBlocks).
-
-                if (isinstance(var_ref, VarRef) and (var_ref.prefix[0] == '$')):
-
-                    if (var_ref.descr_str[:4] == 'mol:'):
-                        pass
-
-                    var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
-                        DescrToCatLeafNodes(var_ref.descr_str,
-                                            self,
-                                            var_ref.srcloc,
-                                            True)
-
-                    categories = var_ref.nptr.cat_node.categories
-
-                    # "categories" is a dictionary storing "Category" objects
-                    # indexed by category names.
-
-                    # Note to self:  Always use the ".categories" member,
-                    #  (never the ".instance_categories" member.
-                    #  ".instance_categories" are only used temporarilly before
-                    # we instantiate, ie. before we build the tree of
-                    # InstanceObjs.)
-
-                    category = categories[var_ref.nptr.cat_name]
-                    # "category" is a Category object containing a
-                    # dictionary of VarBinding objects, and an internal
-                    # counter.
-
-                    var_bindings = category.bindings
-                    # "var_bindings" is a dictionary storing "VarBinding"
-                    # objects, indexed by leaf nodes.  Each leaf node
-                    # corresponds to a unique variable in this category.
-
-                    # --- Now update "var_bindings" ---
-
-                    # Search for the "VarBinding" object that
-                    # corresponds to this leaf node.
-                    # If not found, then create one.
-
-                    if var_ref.nptr.leaf_node in var_bindings:
-                        var_binding = var_bindings[var_ref.nptr.leaf_node]
-                        # "var_binding" stores the information for a variable,
-                        # including pointers to all of the places the variable
-                        # is rerefenced, the variable's (full) name, and value.
-                        #
-                        # Keep track of all the places that varible is
-                        # referenced by updating the ".refs" member
-                        var_binding.refs.append(var_ref)
-                    else:
-                        # Not found, so we create a new binding.
-                        var_binding = VarBinding()
-
-                        # var_binding.refs contains a list of all the places
-                        # this variable is referenced. Start with this var_ref:
-                        var_binding.refs = [var_ref]
-
-                        # keep track of the cat_node, cat_name, leaf_node:
-                        var_binding.nptr = var_ref.nptr
-
-                        # "var_binding.full_name" stores a unique string like
-                        #   '@/atom:Water/H' or '$/atom:water[1423]/H2',
-                        # which contains the full path for the category and leaf
-                        # nodes, and uniquely identifies this variable globally.
-                        # Thus these strings correspond uniquely (ie. in a
-                        # one-to-one fashion) with the nodes they represent.
-
-                        var_binding.full_name = var_ref.prefix[0] + \
-                            CanonicalDescrStr(var_ref.nptr.cat_name,
-                                              var_ref.nptr.cat_node,
-                                              var_ref.nptr.leaf_node,
-                                              var_ref.srcloc)
-                        # (These names can always be generated later when needed
-                        #  but it doesn't hurt to keep track of it here too.)
-
-                        # Now add this binding to the other
-                        # bindings in this category:
-                        var_bindings[var_ref.nptr.leaf_node] = var_binding
-
-                        # vb##
-                        # var_ref.nptr.leaf_node.AddVarBinding(var_binding)
-
-                        var_binding.category = category
-
-                    # It's convenient to add a pointer in the opposite direction
-                    # so that later if we find the var_ref, we can find its
-                    # binding and visa-versa. (Ie. two-way pointers)
-                    var_ref.binding = var_binding
-
-                    assert(var_ref.nptr.leaf_node in var_bindings)
-
-        else:
-            # Otherwise, we don't know what this command is yet.
-            # Append it to the list of commands and process it/ignore it later.
-            self.commands.append(command)
-
-    def ProcessContextNodes(self, command):
-        if hasattr(command, 'context_node'):
-            # Lookup any nodes pointers to instobjs
-            if command.context_node != None:
-                if type(command.context_node) is str:
-                    command.context_node = StrToNode(command.context_node,
-                                                     self,
-                                                     command.srcloc)
-            # (Otherwise, just leave it as None)
-
-    def BuildCommandList(self, command_list):
-        """
-        Search the commands in the tree and make a linear list of commands
-        in the order they should be carried out.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        if (len(self.commands) == 0):
-            assert(len(self.children) == 0)
-            # To save memory don't generate any commands
-            # for trivial (leaf) nodes
-            return
-
-        # Add a special note to the list of commands to indicate which object
-        # the commands refer to.  (This might be useful one day.)
-        # Later we can loop through this command list and still be able to tell
-        # whether or not we are within the scope of a particular class or instance
-        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
-
-        command_list.append(ScopeBegin(self, self.srcloc_begin))
-        # Note:
-        # The previous version looped over all commands in this node, and then
-        # recursively invoke BuildCommandList() on all the children of this node
-        # We don't do that anymore because it does not take into account the
-        # order that various child objects were created/instantiated
-        # which potentially could occur in-between other commands.  Instead,
-        # now we loop through the command_list and recursively visit child
-        # nodes only when we encounter them in the command list.
-
-        for command in self.commands_push:
-            assert(isinstance(command, InstantiateCommand) == False)
-            command_list.append(command)
-
-        for command in self.commands:
-            if isinstance(command, InstantiateCommand):
-                #child = self.children[command.name]
-                #  the above line does not work because you may have
-                #  deleted that child after you created and then
-                #  replaced it by somebody else.  Store the node.
-                child = command.instobj
-                child.BuildCommandList(command_list)
-            else:
-                command_list.append(command)
-
-        for command in self.commands_pop:
-            assert(isinstance(command, InstantiateCommand) == False)
-            command_list.append(command)
-
-        command_list.append(ScopeEnd(self, self.srcloc_begin))
-
-
-def AssignTemplateVarPtrs(tmpl_list, context_node):
-    """
-       Now scan through all the variables within the templates defined
-    for this context_node (either static or dynamic depending on var_filter).
-    Each reference to a variable in the template has a descriptor which
-    indicates the variable's type, and in which molecule it is defined (ie
-    where it is located in the molecule instance tree or type definition tree).
-    (See comments for "class VarNPtr(object):" above for details.)
-
-         Eventually we want to assign a value to each variable.
-    This same variable (node) may appear multiple times in diffent templates.
-    So we also create a place to store this variable's value, and also assign
-    (two-way) pointers from the VarRef in the template, to this storage area so
-    that later on when we write out the contents of the template to a file, we
-    can substitute this variable with it's value, in all the places it appears.
-
-    """
-
-    for var_ref in tmpl_list:
-        # Process the VarRef entries in the tmpl_list,
-        #   (and check they have the correct prefix: either '$' or '@')
-        # Ignore other entries (for example, ignore TextBlocks).
-
-        if (isinstance(var_ref, VarRef) and
-            ((isinstance(context_node, StaticObj) and
-              (var_ref.prefix[0] == '@'))
-             or
-             (isinstance(context_node, InstanceObjBasic) and
-              (var_ref.prefix[0] == '$')))):
-
-            var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
-                DescrToCatLeafNodes(var_ref.descr_str,
-                                    context_node,
-                                    var_ref.srcloc,
-                                    True)
-
-            categories = var_ref.nptr.cat_node.categories
-
-            # "categories" is a dictionary storing "Category" objects
-            # indexed by category names.
-
-            # Note to self:  Always use the ".categories" member,
-            #  (never the ".instance_categories" member.
-            #  ".instance_categories" are only used temporarilly before
-            #  we instantiate, ie. before we build the tree of InstanceObjs.)
-
-            category = categories[var_ref.nptr.cat_name]
-            # "category" is a Category object containing a
-            # dictionary of VarBinding objects, and an internal counter.
-
-            var_bindings = category.bindings
-            # "var_bindings" is a dictionary storing "VarBinding"
-            # objects, indexed by leaf nodes.  Each leaf node
-            # corresponds to a unique variable in this category.
-
-            # --- Now update "var_bindings" ---
-
-            # Search for the "VarBinding" object that
-            # corresponds to this leaf node.
-            # If not found, then create one.
-
-            if var_ref.nptr.leaf_node in var_bindings:
-                var_binding = var_bindings[var_ref.nptr.leaf_node]
-                # "var_binding" stores the information for a variable,
-                # including pointers to all of the places the variable
-                # is rerefenced, the variable's (full) name, and value.
-                #
-                # Keep track of all the places that varible is
-                # referenced by updating the ".refs" member
-                var_binding.refs.append(var_ref)
-            else:
-                # Not found, so we create a new binding.
-                var_binding = VarBinding()
-
-                # var_binding.refs contains a list of all the places
-                # this variable is referenced. Start with this var_ref:
-                var_binding.refs = [var_ref]
-
-                # keep track of the cat_node, cat_name, leaf_node:
-                var_binding.nptr = var_ref.nptr
-
-                # "var_binding.full_name" stores a unique string like
-                #   '@/atom:Water/H' or '$/atom:water[1423]/H2',
-                # which contains the full path for the category and leaf
-                # nodes, and uniquely identifies this variable globally.
-                # Thus these strings correspond uniquely (ie. in a
-                # one-to-one fashion) with the nodes they represent.
-
-                var_binding.full_name = var_ref.prefix[0] + \
-                    CanonicalDescrStr(var_ref.nptr.cat_name,
-                                      var_ref.nptr.cat_node,
-                                      var_ref.nptr.leaf_node,
-                                      var_ref.srcloc)
-                # (These names can always be generated later when needed
-                #  but it doesn't hurt to keep track of it here too.)
-
-                # Now add this binding to the other
-                # bindings in this category:
-                var_bindings[var_ref.nptr.leaf_node] = var_binding
-
-                # vb## var_ref.nptr.leaf_node.AddVarBinding(var_binding)
-
-                var_binding.category = category
-
-            # It's convenient to add a pointer in the opposite direction
-            # so that later if we find the var_ref, we can find its
-            # binding and visa-versa. (Ie. two-way pointers)
-            var_ref.binding = var_binding
-
-            assert(var_ref.nptr.leaf_node in var_bindings)
-
-
-def AssignStaticVarPtrs(context_node, search_instance_commands=False):
-
-    #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands
-    else:
-        # Note: Leaf nodes contain no commands, so skip them
-        if (not hasattr(context_node, 'commands')):
-            return
-        # Otherwise process their commands
-        commands = context_node.commands
-
-    for command in commands:
-
-        if isinstance(command, WriteFileCommand):
-            AssignTemplateVarPtrs(command.tmpl_list, context_node)
-
-    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
-    for child in context_node.children.values():
-        AssignStaticVarPtrs(child, search_instance_commands)
-
-
-def AssignVarOrderByCommand(command_list, prefix_filter):
-    """
-    For each category in context_node, and each variable in that category,
-    set the order of each variable according to the position of the
-    write(), write_once(), or other command that created it.
-    Only variables with the correct prefix ('$' or '@') are affected.
-
-    """
-    count = 0
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            tmpl_list = command.tmpl_list
-            for var_ref in tmpl_list:
-                if isinstance(var_ref, VarRef):
-                    if var_ref.prefix in prefix_filter:
-                        count += 1
-                        if ((var_ref.binding.order is None) or
-                                (var_ref.binding.order > count)):
-                            var_ref.binding.order = count
-
-
-# def AssignVarOrderByFile(command_list, prefix_filter):
-#    """
-#    For each category in context_node, and each variable in that category,
-#    set the order of each variable equal to the position of that variable
-#    in the user's input file.
-#
-#    """
-#
-#    for command in command_list:
-#        if isinstance(command, WriteFileCommand):
-#            tmpl_list = command.tmpl_list
-#            for var_ref in tmpl_list:
-#                if isinstance(var_ref, VarRef):
-#                    if var_ref.prefix in prefix_filter:
-#                        if ((var_ref.binding.order is None) or
-#                            (var_ref.binding.order > var_ref.srcloc.order)):
-#                            var_ref.binding.order = var_ref.srcloc.order
-
-
-def AssignVarOrderByFile(context_node, prefix_filter, search_instance_commands=False):
-    """
-    For each category in context_node, and each variable in that category,
-    set the order of each variable equal to the position of that variable
-    in the user's input file.
-
-    """
-
-    commands = context_node.commands
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands.append(context_node.instance_commands_push +
-                        context_node.instance_commands +
-                        context_node.instance_commands_pop)
-
-    for command in commands:
-        if isinstance(command, WriteFileCommand):
-            tmpl_list = command.tmpl_list
-            for var_ref in tmpl_list:
-                if (isinstance(var_ref, VarRef) and
-                        (var_ref.prefix in prefix_filter)):
-                    if ((var_ref.binding.order == -1) or
-                            (var_ref.binding.order > var_ref.srcloc.order)):
-                        var_ref.binding.order = var_ref.srcloc.order
-
-    for child in context_node.children.values():
-        AssignVarOrderByFile(child, prefix_filter, search_instance_commands)
-
-
-def AutoAssignVals(cat_node,
-                   sort_variables,
-                   reserved_values=None,
-                   ignore_prior_values=False):
-    """
-    This function automatically assigns values to all the variables
-    belonging to all the categories in cat_node.categories.
-    Each category has its own internal counter.  For every variable in that
-    category, query the counter (which usually returns an integer),
-    and assign the variable to it.  Exceptions can be made if the integer
-    is reserved by some other variable, or if it has been already assigned.
-    Afterwards, we recursively search the child nodes recursively
-    (in a depth-first-search order).
-
-    sort_variables: Sorting the variables according to their "binding.order"
-                    counters is optional.
-
-    """
-
-    if (not hasattr(cat_node, 'categories')):
-        # (sometimes leaf nodes lack a 'categories' member, to save memory)
-        return
-
-    # Search the tree in a depth-first-search manner.
-    # For each node, examine the "categories" associated with that node
-    # (ie the list of variables whose counters lie within that node's scope).
-    for cat_name, cat in cat_node.categories.items():
-
-        # Loop through all the variables in this category.
-
-        if sort_variables:
-
-            # Sort the list of variables according to var_binding.order
-
-            # First, print a progress indicator (this could be slow)
-            prefix = '$'
-            # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
-            if isinstance(cat_node, StaticObj):
-                prefix = '@'
-            sys.stderr.write('  sorting variables in category: ' + prefix +
-                             CanonicalCatName(cat_name, cat_node) + ':\n')
-
-            var_bind_iter = iter(sorted(cat.bindings.items(),
-                                        key=operator.itemgetter(1)))
-        else:
-            # Just iterate through them in the order that they were added
-            # to the category list.  (This happens to be the same order as
-            # we found it earlier when searching the tree.)
-            var_bind_iter = iter(cat.bindings.items())
-
-        for leaf_node, var_binding in var_bind_iter:
-
-            if ((var_binding.value is None) or ignore_prior_values):
-
-                if var_binding.nptr.leaf_node.name[:9] == '__query__':
-                    #   -- THE "COUNT" HACK --
-                    # '__query__...' variables are not really variables.
-                    # They are a mechanism to allow the user to query the
-                    # category counter without incrementing it.
-                    var_binding.value = str(cat.counter.query())
-
-                elif HasWildcard(var_binding.full_name):
-                    #   -- The wildcard hack ---
-                    # Variables containing * or ? characters in their names
-                    # are not allowed.  These are not variables, but patterns
-                    # to match with other variables.  Represent them by the
-                    # (full-path-expanded) string containing the * or ?.
-                    var_binding.value = var_binding.full_name
-
-                else:
-
-                    if ((not var_binding.nptr.leaf_node.IsDeleted()) and
-                            (len(var_binding.refs) > 0)):
-
-                        # For each (regular) variable, query this category's counter
-                        # (convert it to a string), and see if it is already in use
-                        # (in this category). If not, then set this variable's value
-                        # to the counter's value. Either way, increment the
-                        # counter.
-                        while True:
-                            cat.counter.incr()
-                            value = str(cat.counter.query())
-                            if ((reserved_values is None) or
-                                    ((cat, value) not in reserved_values)):
-                                break
-
-                        var_binding.value = value
-
-    # Recursively invoke AssignVarValues() on all child nodes
-    for child in cat_node.children.values():
-        AutoAssignVals(child,
-                       sort_variables,
-                       reserved_values,
-                       ignore_prior_values)
-
-
-# Did the user ask us to reformat the output string?
-# This information is encoded in the variable's suffix.
-def ExtractFormattingCommands(suffix):
-    if (len(suffix) <= 1):
-        return None, None
-    if suffix[-1] == '}':  # Get rid of any trailing '}' characters
-        suffix = suffix[:-1]
-    if suffix[-1] != ')':  # Format functions are always followed by parens
-        return None, None
-    else:
-        idot = suffix.find('.')  # Format functions usually preceeded by '.'
-        ioparen = suffix.find('(')
-        icparen = suffix.find(')')
-        format_fname = suffix[idot + 1:ioparen]
-        args = suffix[ioparen + 1:icparen]
-        args = args.split(',')
-        for i in range(0, len(args)):
-            args[i] = RemoveOuterQuotes(args[i].strip(), '\"\'')
-        return format_fname, args
-
-
-def Render(tmpl_list, substitute_vars=True):
-    """
-    This function converts a TextBlock,VarRef list into a string.
-    It is invoked by WriteTemplatesValue() in order to print
-    out the templates stored at each node of the tree.
-
-    """
-
-    out_str_list = []
-    i = 0
-    while i < len(tmpl_list):
-        entry = tmpl_list[i]
-        if isinstance(entry, VarRef):
-            var_ref = entry
-            var_bindings = var_ref.nptr.cat_node.categories[
-                var_ref.nptr.cat_name].bindings
-            # if var_ref.nptr.leaf_node not in var_bindings:
-            #assert(var_ref.nptr.leaf_node in var_bindings)
-            if var_ref.nptr.leaf_node.IsDeleted():
-                raise InputError('Error near ' +
-                                 ErrorLeader(var_ref.srcloc.infile,
-                                             var_ref.srcloc.lineno) + '\n'
-                                 '   The variable you referred to does not exist:\n\n'
-                                 '     ' + var_ref.prefix + var_ref.descr_str + var_ref.suffix + '\n\n'
-                                 '   (You probably deleted it or something it belonged to earlier.)\n')
-            else:
-                if substitute_vars:
-                    value = var_bindings[var_ref.nptr.leaf_node].value
-                    format_fname, args = ExtractFormattingCommands(
-                        var_ref.suffix)
-                    if format_fname == 'ljust':
-                        if len(args) == 1:
-                            value = value.ljust(int(args[0]))
-                        else:
-                            value = value.ljust(int(args[0]), args[1])
-                    elif format_fname == 'rjust':
-                        if len(args) == 1:
-                            value = value.rjust(int(args[0]))
-                        else:
-                            value = value.rjust(int(args[0]), args[1])
-                    out_str_list.append(value)
-
-                else:
-                    out_str_list.append(var_ref.prefix +
-                                        SafelyEncodeString(var_bindings[var_ref.nptr.leaf_node].full_name[1:]) +
-                                        var_ref.suffix)
-
-        else:
-            assert(isinstance(entry, TextBlock))
-            out_str_list.append(entry.text)
-        i += 1
-
-    return ''.join(out_str_list)
-
-
-def IgnoreThis(a):
-    pass
-
-
-def FindReplacementVarPairs(context_node,
-                            replace_var_pairs):
-                            # search_instance_commands = False):
-
-    #####################
-    # if search_instance_commands:
-    #    assert(isinstance(context_node, StaticObj))
-    #    commands = context_node.instance_commands
-    # else:
-    #    # Note: Leaf nodes contain no commands, so skip them
-    #    if (not hasattr(context_node, 'commands')):
-    #        return
-    #    # Otherwise process their commands
-    #    commands = context_node.commands
-    #####################
-
-    commands = context_node.commands
-
-    for command in commands:
-
-        if (isinstance(command, WriteFileCommand) and
-                command.filename == 'ttree_replacements.txt'):
-            tmpl_list = command.tmpl_list
-            var_alias = None
-            for entry in tmpl_list:
-                # Each successive pair of variables indicates a
-                # variable you wish to replace.
-                # (Any ordinary text in between variable names is ignored.)
-                if isinstance(entry, VarRef):
-                    if var_alias == None:
-                        var_alias = (entry.nptr.cat_name,
-                                     entry.nptr.cat_node,
-                                     entry.nptr.leaf_node)
-                    else:
-                        var_replace = (entry.nptr.cat_name,
-                                       entry.nptr.cat_node,
-                                       entry.nptr.leaf_node)
-
-                        replace_var_pairs[var_alias] = var_replace
-                        var_alias = None
-
-    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
-    for child in context_node.children.values():
-        FindReplacementVarPairs(child,
-                                replace_var_pairs)
-        # search_instance_commands)
-
-
-def ReplaceVars(context_node,
-                replace_var_pairs,
-                search_instance_commands=False):
-
-    if len(replace_var_pairs) == 0:
-        return
-
-    #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands
-    else:
-        # Note: Leaf nodes contain no commands, so skip them
-        if (not hasattr(context_node, 'commands')):
-            return
-        # Otherwise process their commands
-        commands = context_node.commands
-
-    if len(replace_var_pairs) > 0:
-        for command in commands:
-            if isinstance(command, WriteFileCommand):
-                ReplaceVarsInTmpl(command.tmpl_list,
-                                  replace_var_pairs)
-
-    # Recursively invoke ReplaceVars() on all (non-leaf) child nodes:
-    for child in context_node.children.values():
-        ReplaceVars(child,
-                    replace_var_pairs,
-                    search_instance_commands)
-
-
-def ReplaceVarsInTmpl(tmpl_list, replace_var_pairs):
-    """ replace any references to specific variables with other variables """
-
-    if len(replace_var_pairs) == 0:
-        return
-
-    i = 0
-    while i < len(tmpl_list):
-        entry = tmpl_list[i]
-        if isinstance(entry, VarRef):
-            var_ref = entry
-            #full_name = var_bindings[var_ref.nptr.leaf_node].full_name
-            if (var_ref.nptr.cat_name,
-                    var_ref.nptr.cat_node,
-                    var_ref.nptr.leaf_node) in replace_var_pairs:
-                # optional: (since we will eventually delete the variable)
-                # delete the reference to this variable from "bindings"
-
-                nptr_old = var_ref.nptr
-
-                # swap the old variable with the new one
-                (nptr_new_cat_name, nptr_new_cat_node, nptr_new_leaf_node) = \
-                    replace_var_pairs[(nptr_old.cat_name,
-                                       nptr_old.cat_node,
-                                       nptr_old.leaf_node)]
-
-                var_bindings = var_ref.nptr.cat_node.categories[
-                    nptr_old.cat_name].bindings
-
-                assert(nptr_new_leaf_node in var_bindings)
-
-                # Copy the things we need from the old variable.
-                # References to the old variable should be added to the new one
-                # (since they are the same variable)
-                # for ref in var_bindings[nptr_old.leaf_node].refs:
-                #    ref.nptr.cat_name = nptr_new_cat_name
-                #    ref.nptr.cat_node = nptr_new_cat_node
-                #    ref.nptr.leaf_node = nptr_new_leaf_node
-                if nptr_old.leaf_node in var_bindings:
-                    var_bindings[
-                        nptr_new_leaf_node].refs += var_bindings[nptr_old.leaf_node].refs
-                    del var_bindings[nptr_old.leaf_node]
-
-                var_ref.nptr.cat_name = nptr_new_cat_name
-                var_ref.nptr.cat_node = nptr_new_cat_node
-                var_ref.nptr.leaf_node = nptr_new_leaf_node  # <-- this will...
-                # ... update all places where that nptr is used, including
-                #     all of the varrefs from the old variable.  In other words,
-                #     there is no need to manually update the leaf_nodes in
-                #     the var_bindings[nptr_new_leaf_node].refs
-                #     (It's better to do it this way instead.)
-
-                # var_ref.prefix = (...no need to modify)
-                # var_ref.suffix = (...no need to modify)
-
-                var_ref.descr_str = \
-                    CanonicalDescrStr(var_ref.nptr.cat_name,
-                                      var_ref.nptr.cat_node,
-                                      var_ref.nptr.leaf_node,
-                                      var_ref.srcloc)
-
-                var_bindings[nptr_new_leaf_node].full_name = var_ref.prefix[
-                    0] + var_ref.descr_str
-
-        i += 1
-
-
-def MergeWriteCommands(command_list):
-    """ Write commands are typically to the same file.
-    We can improve performance by appending all of
-    commands that write to the same file together before
-    carrying out the write operation.
-
-    """
-    file_templates = defaultdict(list)
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            if command.filename != None:
-                file_templates[command.filename] += \
-                    command.tmpl_list
-
-    return file_templates
-
-
-def WriteTemplatesValue(file_templates):
-    """ Carry out the write() and write_once() commands (which
-    write out the contents of the templates contain inside them).
-
-    """
-    for filename, tmpl_list in file_templates.items():
-        if filename == '':
-            out_file = sys.stdout
-        else:
-            out_file = open(filename, 'a')
-
-        out_file.write(Render(tmpl_list, substitute_vars=True))
-        if filename != '':
-            out_file.close()
-
-    # Alternate (old method):
-    # for command in command_list:
-    #    if isinstance(command, WriteFileCommand):
-    #        if command.filename != None:
-    #            if command.filename == '':
-    #                out_file = sys.stdout
-    #            else:
-    #                out_file = open(command.filename, 'a')
-    #
-    #            out_file.write(Render(command.tmpl_list))
-    #
-    #           if command.filename != '':
-    #               out_file.close()
-
-
-def WriteTemplatesVarName(file_templates):
-    """ Carry out the write() and write_once() commands (which
-    write out the contents of the templates contain inside them).
-    However variables within the templates are represented by their
-    full name instead of their assigned value.
-
-    """
-
-    for filename, tmpl_list in file_templates.items():
-        if filename != '':
-            out_file = open(filename + '.template', 'a')
-            out_file.write(Render(tmpl_list, substitute_vars=False))
-            out_file.close()
-
-
-def EraseTemplateFiles(command_list):
-    filenames = set([])
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            if (command.filename != None) and (command.filename != ''):
-                if command.filename not in filenames:
-                    filenames.add(command.filename)
-                    # Openning the files (in mode 'w') and closing them again
-                    # erases their contents.
-                    out_file = open(command.filename, 'w')
-                    out_file.close()
-                    out_file = open(command.filename + '.template', 'w')
-                    out_file.close()
-
-# def ClearTemplates(file_templates):
-#    for filename in file_templates:
-#        if filename != '':
-#            out_file = open(filename, 'w')
-#            out_file.close()
-#            out_file = open(filename + '.template', 'w')
-#            out_file.close()
-
-
-def WriteVarBindingsFile(node):
-    """ Write out a single file which contains a list of all
-    of the variables defined (regardless of which class they
-    were defined in).  Next to each variable name is the corresponding
-    information stored in that variable (a number) that variable.
-
-    """
-    if (not hasattr(node, 'categories')):
-        # (sometimes leaf nodes lack a 'categories' member, to save memory)
-        return
-
-    out = open('ttree_assignments.txt', 'a')
-    for cat_name in node.categories:
-        var_bindings = node.categories[cat_name].bindings
-        for nd, var_binding in var_bindings.items():
-            if nd.IsDeleted():
-                continue   # In that case, skip this variable
-
-            if len(var_binding.refs) == 0:  # check2016-6-07
-                continue
-
-            # if type(node) is type(nd):
-            if ((isinstance(node, InstanceObjBasic) and isinstance(nd, InstanceObjBasic))
-                    or
-                    (isinstance(node, StaticObj) and isinstance(nd, StaticObj))):
-
-                # Now omit variables whos names contain "*" or "?"
-                # (these are actually not variables, but wildcard patterns)
-                if not HasWildcard(var_binding.full_name):
-                    if len(var_binding.refs) > 0:
-                        usage_example = '       #' +\
-                            ErrorLeader(var_binding.refs[0].srcloc.infile,
-                                        var_binding.refs[0].srcloc.lineno)
-                    else:
-                        usage_example = ''
-                    out.write(SafelyEncodeString(var_binding.full_name) + '   ' +
-                              SafelyEncodeString(var_binding.value)
-                              + usage_example + '\n')
-    out.close()
-    for child in node.children.values():
-        WriteVarBindingsFile(child)
-
-
-def CustomizeBindings(bindings,
-                      objectdefs,
-                      objects):
-
-    var_assignments = set()
-
-    for name, vlpair in bindings.items():
-
-        prefix = name[0]
-        var_descr_str = name[1:]
-
-        value = vlpair.val
-        dbg_loc = vlpair.loc
-
-        if prefix == '@':
-            var_binding = LookupVar(var_descr_str,
-                                    objectdefs,
-                                    dbg_loc)
-
-        elif prefix == '$':
-            var_binding = LookupVar(var_descr_str,
-                                    objects,
-                                    dbg_loc)
-        else:
-            # If the user neglected a prefix, this should have generated
-            # an error earlier on.
-            assert(False)
-
-        # Change the assignment:
-        var_binding.value = value
-        var_assignments.add((var_binding.category, value))
-
-        # sys.stderr.write('  CustomizeBindings: descr=' + var_descr_str +
-        #                 ', value=' + value + '\n')
-
-    return var_assignments
-
-
-def ReplaceVarsInCustomBindings(bindings,
-                                objectdefs,
-                                objects,
-                                replace_var_pairs):
-
-    if len(replace_var_pairs) == 0:
-        return
-
-    list_of_pairs = bindings.items()
-
-    for name, vlpair in list_of_pairs:
-
-        prefix = name[0]
-        var_descr_str = name[1:]
-
-        value = vlpair.val
-        dbg_loc = vlpair.loc
-
-        if prefix == '@':
-            # At this point, we have probably already binding associated
-            # with any replaced variables.  Instead lookup the nodes directly:
-
-            cat_name, cat_node, leaf_node = DescrToCatLeafNodes(var_descr_str,
-                                                                objectdefs,
-                                                                dbg_loc)
-            # If this triplet corresponds to a variable we want to replace
-            # then lookup the corrected triplet
-            if (cat_name, cat_node, leaf_node) in replace_var_pairs:
-                (new_cat_name,
-                 new_cat_node,
-                 new_leaf_node) = replace_var_pairs[(cat_name,
-                                                     cat_node,
-                                                     leaf_node)]
-
-                # now reconstruct the string representing that variable
-                new_name = prefix + CanonicalDescrStr(new_cat_name,
-                                                      new_cat_node,
-                                                      new_leaf_node)
-                bindings[new_name] = bindings[name]
-                del bindings[name]
-
-
-##############################################################
-#####################  BasicUI functions #####################
-# These functions are examples of how to use the StaticObj
-# and InstanceObj data structures above, and to read a ttree file.
-# These are examples only.  New programs based on ttree_lib.py
-# will probably require their own settings and functions.
-##############################################################
-
-
-def BasicUIReadBindingsFile(bindings_so_far, filename):
-    try:
-        f = open(filename, 'r')
-    except IOError:
-        sys.stderr.write('Error(' + g_filename + '):\n''       : unable to open file\n'
-                         '\n'
-                         '       \"' + filename + '\"\n'
-                         '       for reading.\n'
-                         '\n'
-                         '       (If you were not trying to open a file with this name, then this could\n'
-                         '        occur if you forgot to enclose your command-line-argument in quotes,\n'
-                         '        For example, use: \'$atom:wat[2]/H1 20\' or "\$atom:wat[2]/H1 to 20"\n'
-                         '        to set the variable $atom:wat[2]/H1 to 20.)\n')
-        sys.exit(1)
-
-    BasicUIReadBindingsStream(bindings_so_far, f, filename)
-    f.close()
-
-
-def BasicUIReadBindingsText(bindings_so_far, text, source_name=''):
-    if sys.version > '3':
-        in_stream = io.StringIO(text)
-    else:
-        in_stream = cStringIO.StringIO(text)
-    return BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name)
-
-
-class ValLocPair(object):
-    __slots__ = ["val", "loc"]
-
-    def __init__(self,
-                 val=None,
-                 loc=None):
-        self.val = val
-        self.loc = loc
-
-
-def BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name=''):
-
-    # EXAMPLE (simple version)
-    # The simple version of this function commented out below
-    # does not handle variable whose names or values
-    # contain strange or escaped characters, quotes or whitespace.
-    # But I kept it in for illustrative purposes:
-    #
-    # for line in f:
-    #    line = line.strip()
-    #    tokens = line.split()
-    #    if len(tokens) == 2:
-    #        var_name  = tokens[0]
-    #        var_value = tokens[1]
-    #        var_assignments[var_name] = var_value
-    # f.close()
-
-    lex = TemplateLexer(in_stream, source_name)
-    tmpllist = lex.ReadTemplate()
-    i = 0
-    if isinstance(tmpllist[0], TextBlock):
-        i += 1
-    while i + 1 < len(tmpllist):
-        # process one line at a time (2 entries per line)
-        var_ref = tmpllist[i]
-        text_block = tmpllist[i + 1]
-        assert(isinstance(var_ref, VarRef))
-        if (not isinstance(text_block, TextBlock)):
-            raise InputError('Error(' + g_filename + '):\n'
-                             '       This is not a valid name-value pair:\n'
-                             '          \"' + var_ref.prefix + var_ref.descr_str +
-                             ' ' + text_block.text.rstrip() + '\"\n'
-                             '       Each variable asignment should contain a variable name (beginning with\n'
-                             '       @ or $) followed by a space, and then a string you want to assign to it.\n'
-                             '       (Surrounding quotes are optional and will be removed.)\n')
-
-        # Variables in the ttree_assignments.txt file use "full-path" style.
-        # In other words, the full name of the variable, (including all
-        # path information) is stored var_ref.descr_str,
-        # and the first character of the prefix stores either a @ or $
-        var_name = var_ref.prefix[:1] + var_ref.descr_str
-        text = SplitQuotedString(text_block.text.strip())
-        var_value = EscCharStrToChar(RemoveOuterQuotes(text, '\'\"'))
-        bindings_so_far[var_name] = ValLocPair(var_value, lex.GetSrcLoc())
-        i += 2
-
-
-class BasicUISettings(object):
-    """
-    BasicUISettings() contains several run-time user customisations
-    for ttree. (These effect the order and values assigned to variables
-    in a ttreee file).
-    This object, along with the other "UI" functions below are examples only.
-    (New programs based on ttree_lib.py will probably have their own settings
-     and functions.)
-
-    Members:
-        user_bindings
-        user_bindings_x
-    These are lists containing pairs of variable names,
-    and the string values they are bound to (which are typically numeric).
-    Values specified in the "user_bindings_x" list are "exclusive".
-    This means their values are reserved, so that later on, when other
-    variables (in the same category) are automatically assigned to values, care
-    care will be taken to avoid duplicating the values in user_bindings_x.
-    However variables in the "user_bindings" list are assigned without regard
-    to the values assigned to other variables, and may or may not be unique.
-
-        order_method
-    The order_method specifies the order in which values will be automatically
-    assigned to variables.  (In the context of building molecular simulation
-    input files, this helps the user to insure that the order of the atoms
-    created by the ttree file matches the order they appear in other files
-    created by other programs.)
-
-    """
-
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command',
-                 lex=None):
-        if user_bindings_x:
-            self.user_bindings_x = user_bindings_x
-        else:
-            self.user_bindings_x = OrderedDict()
-        if user_bindings:
-            self.user_bindings = user_bindings
-        else:
-            self.user_bindings = OrderedDict()
-        self.order_method = order_method
-        if lex == None:
-            self.lex = TemplateLexer()
-        else:
-            self.lex = lex
-
-
-def BasicUIParseArgs(argv, settings, main=False):
-    """
-    BasicUIParseArgs()
-    The following function contains part of the user interface for a
-    typical ttree-based program.  This function processes an argument list
-    and extracts the common ttree user settings.
-    This function, along with the other "UI" functions below are examples only.
-    (New programs based on ttree_lib.py will probably have their own UI.)
-
-    """
-
-    # argv = [arg for arg in orig_argv] # (make a deep copy of "orig_argv")
-
-    # This error message is used in multiple places:
-
-    bind_err_msg = 'should either be followed by a 2-column\n' +\
-        '      file (containing variable-value pairs on each line).\n' +\
-        '   --OR-- a quoted string (such as \"@atom:x 2\")\n' +\
-        '      with the full variable name and its desired value.'
-    bind_err_msg_var = 'Missing value, or space needed separating variable\n' +\
-        '      and value. (Remember to use quotes to surround the argument\n' +\
-        '      containing the variable name, and it\'s assigned value.)'
-
-    i = 1
-
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if argv[i] == '-a':
-            if ((i + 1 >= len(argv)) or (argv[i + 1][:1] == '-')):
-                raise InputError('Error(' + g_filename + '):\n'
-                                 '      Error in -a \"' +
-                                 argv[i + 1] + ' argument.\"\n'
-                                 '      The -a flag ' + bind_err_msg)
-            if (argv[i + 1][0] in '@$'):
-                #tokens = argv[i+1].strip().split(' ')
-                tokens = SplitQuotedString(argv[i + 1].strip())
-                if len(tokens) < 2:
-                    raise InputError('Error(' + g_filename + '):\n'
-                                     '      Error in -a \"' +
-                                     argv[i + 1] + '\" argument.\n'
-                                     '      ' + bind_err_msg_var)
-                BasicUIReadBindingsText(settings.user_bindings_x,
-                                        argv[i + 1],
-                                        '__command_line_argument__')
-            else:
-                BasicUIReadBindingsFile(settings.user_bindings_x,
-                                        argv[i + 1])
-            #i += 2
-            del(argv[i:i + 2])
-        elif argv[i] == '-b':
-            if ((i + 1 >= len(argv)) or (argv[i + 1][:1] == '-')):
-                raise InputError('Error(' + g_filename + '):\n'
-                                 '      Error in -b \"' +
-                                 argv[i + 1] + ' argument.\"\n'
-                                 '      The -b flag ' + bind_err_msg)
-            if (argv[i + 1][0] in '@$'):
-                #tokens = argv[i+1].strip().split(' ')
-                tokens = SplitQuotedString(argv[i + 1].strip())
-                if len(tokens) < 2:
-                    raise InputError('Error(' + g_filename + '):\n'
-                                     '      Error in -b \"' +
-                                     argv[i + 1] + '\" argument.\n'
-                                     '      ' + bind_err_msg_var)
-                BasicUIReadBindingsText(settings.user_bindings,
-                                        argv[i + 1],
-                                        '__command_line_argument__')
-            else:
-                BasicUIReadBindingsFile(settings.user_bindings,
-                                        argv[i + 1])
-            #i += 2
-            del(argv[i:i + 2])
-        elif argv[i] == '-order-command':
-            settings.order_method = 'by_command'
-            #i += 1
-            del(argv[i:i + 1])
-        elif argv[i] == '-order-file':
-            settings.order_method = 'by_file'
-            #i += 1
-            del(argv[i:i + 1])
-        elif ((argv[i] == '-order-tree') or (argv[i] == '-order-dfs')):
-            settings.order_method = 'by_tree'
-            del(argv[i:i + 1])
-        elif ((argv[i] == '-import-path') or
-              (argv[i] == '-importpath') or
-              (argv[i] == '-import_path')):
-            if ((i + 1 >= len(argv)) or (argv[i + 1][:1] == '-')):
-                raise InputError('Error(' + g_filename + '):\n'
-                                 '     Error in \"' +
-                                 argv[i] + '\" argument.\"\n'
-                                 '     The \"' +
-                                 argv[
-                                     i] + '\" argument should be followed by the name of\n'
-                                 '     an environment variable storing a path for including/importing files.\n')
-            custom_path = RemoveOuterQuotes(argv[i + 1])
-            include_path_list = custom_path.split(':')
-            for d in include_path_list:
-                if len(d) > 0:
-                    settings.lex.include_path.append(d)
-            del(argv[i:i + 2])
-
-        elif (argv[i][0] == '-') and main:
-            # elif (__name__ == '__main__'):
-            raise InputError('Error(' + g_filename + '):\n'
-                             'Unrecogized command line argument \"' + argv[i] + '\"\n')
-        else:
-            i += 1
-
-    if main:
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == '__main__', then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error(' + g_filename + '):\n'
-                             '       This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                # Parse text from the file named argv[1]
-                settings.lex.infile = argv[1]  
-                settings.lex.instream = open(argv[1], 'r')
-            except IOError:
-                sys.stderr.write('Error(' + g_filename + '):\n'
-                                 '       unable to open file\n'
-                                 '       \"' + argv[1] + '\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
-            raise InputError('Syntax Error (' + g_filename + '):\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         ' + (' '.join(problem_args)) + '\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-def BasicUI(settings,
-            static_tree_root,
-            instance_tree_root,
-            static_commands,
-            instance_commands):
-    """
-    BasicUI()
-    This function loads a ttree file and optional custom bindings for it,
-    creates a "static" tree (of defined ttree classes),
-    creates an "instance" tree (of instantiated ttree objects),
-    automatically assigns values to unbound variables,
-    substitutes them into text templates (renders the template).
-    The actual writing of the templates to a file is not handled here.
-
-    """
-
-    # Parsing, and compiling is a multi-pass process.
-
-    # Step 1: Read in the StaticObj (class) definitions, without checking
-    # whether or not the instance_children refer to valid StaticObj types.
-    sys.stderr.write('parsing the class definitions...')
-    static_tree_root.Parse(settings.lex)
-    # gc.collect()
-
-    #sys.stderr.write('static = ' + str(static_tree_root) + '\n')
-
-    # Step 2: Now that the static tree has been constructed, lookup
-    #         any references to classes (StaticObjs), contained within
-    #         the instance_children or class_parents of each node in
-    #         static_tree_root.  Replace them with (pointers to)
-    #         the StaticObjs they refer to (and check validity).
-    #         (Note: Variables stored within the templates defined by write()
-    #                and write_once() statements may also refer to StaticObjs in
-    #                the tree, but we leave these references alone.  We handle
-    #                these assignments later using "AssignVarPtrs()" below.)
-    sys.stderr.write(' done\nlooking up classes...')
-    static_tree_root.LookupStaticRefs()
-    # gc.collect()
-
-    # Step 3: Now scan through all the (static) variables within the templates
-    #         and replace the (static) variable references to pointers
-    #         to nodes in the StaticObj tree:
-    sys.stderr.write(' done\nlooking up @variables...')
-
-    # Step 3a)
-    # Here we assign pointers for @variables in "write_once(){text}" templates:
-    AssignStaticVarPtrs(static_tree_root, search_instance_commands=False)
-
-    # Step 3b) Replace any @variables with their equivalents (if applicable)
-    replace_var_pairs = {}
-    FindReplacementVarPairs(static_tree_root, replace_var_pairs)
-    ReplaceVars(static_tree_root, replace_var_pairs,
-                search_instance_commands=False)
-
-    # Step 3c)
-    # Here we assign pointers for @variables in "write(){text}" templates:
-    AssignStaticVarPtrs(static_tree_root, search_instance_commands=True)
-    ReplaceVars(static_tree_root, replace_var_pairs,
-                search_instance_commands=True)
-
-    sys.stderr.write(' done\nconstructing the tree of class definitions...')
-    sys.stderr.write(' done\n\nclass_def_tree = ' +
-                     str(static_tree_root) + '\n\n')
-    # gc.collect()
-
-    # Step 4: Construct the instance tree (the tree of instantiated
-    #         classes) from the static tree of type definitions.
-    sys.stderr.write('constructing the instance tree...\n')
-    class_parents_in_use = set([])
-    instance_tree_root.BuildInstanceTree(
-        static_tree_root, class_parents_in_use)
-    #sys.stderr.write('done\n  garbage collection...')
-    # gc.collect()
-    sys.stderr.write(' done\n')
-    #sys.stderr.write('instance_tree = ' + str(instance_tree_root) + '\n')
-
-    # Step 5: The commands must be carried out in a specific order.
-    #         (for example, the "write()" and "new" commands).
-    #         Search through the tree, and append commands to a command list.
-    #         Then re-order the list in the order the commands should have
-    #         been executed in.  (We don't carry out the commands yet,
-    #         we just store them and sort them.)
-    class_parents_in_use = set([])
-    static_tree_root.BuildCommandList(static_commands)
-    instance_tree_root.BuildCommandList(instance_commands)
-    #sys.stderr.write('static_commands = '+str(static_commands)+'\n')
-    #sys.stderr.write('instance_commands = '+str(instance_commands)+'\n')
-
-    # Step 6: Replace any $variables with their equivalents (if applicable)
-    ReplaceVars(instance_tree_root, replace_var_pairs)
-
-    # Step 7: We are about to assign numbers to the variables.
-    #         We need to decide the order in which to assign them.
-    #         By default static variables (@) are assigned in the order
-    #         they appear in the file.
-    #         And, by default instance variables ($)
-    #         are assigned in the order they are created during instantiation.
-    #sys.stderr.write(' done\ndetermining variable count order...')
-    AssignVarOrderByFile(static_tree_root, '@', search_instance_commands=True)
-    AssignVarOrderByCommand(instance_commands, '$')
-
-    # Step 8: Assign the variables.
-    #         (If the user requested any customized variable bindings,
-    #          load those now.)
-    if len(settings.user_bindings_x) > 0:
-        if len(replace_var_pairs) > 0:
-            ReplaceVarsInCustomBindings(settings.user_bindings_x,
-                                        static_tree_root,
-                                        instance_tree_root,
-                                        replace_var_pairs)
-        reserved_values = CustomizeBindings(settings.user_bindings_x,
-                                            static_tree_root,
-                                            instance_tree_root)
-    else:
-        reserved_values = None
-
-    sys.stderr.write('sorting variables...\n')
-    AutoAssignVals(static_tree_root,
-                   (settings.order_method != 'by_tree'),
-                   reserved_values)
-
-    AutoAssignVals(instance_tree_root,
-                   (settings.order_method != 'by_tree'),
-                   reserved_values)
-
-    if len(settings.user_bindings) > 0:
-        if len(replace_var_pairs) > 0:
-            ReplaceVarsInCustomBindings(settings.user_bindings,
-                                        static_tree_root,
-                                        instance_tree_root,
-                                        replace_var_pairs)
-        CustomizeBindings(settings.user_bindings,
-                          static_tree_root,
-                          instance_tree_root)
-
-    sys.stderr.write(' done\n')
-
-    return
-
-
-def main():
-    """
-    This is is a "main module" wrapper for invoking ttree.py
-    as a stand alone program.  This program:
-
-    1)reads a ttree file,
-    2)constructs a tree of class definitions (g_objectdefs)
-    3)constructs a tree of instantiated class objects (g_objects),
-    4)automatically assigns values to the variables,
-    5)and carries out the "write" commands to write the templates a file(s).
-
-    """
-
-    g_program_name = g_filename
-    sys.stderr.write(g_program_name + ' v' +
-                     g_version_str + ' ' + g_date_str + ' ')
-    sys.stderr.write('\n(python version ' + str(sys.version) + ')\n')
-
-    try:
-
-        settings = BasicUISettings()
-        BasicUIParseArgs(sys.argv, settings, main=True)
-
-        # Data structures to store the class definitionss and instances
-        g_objectdefs = StaticObj('', None)  # The root of the static tree
-        # has name '' (equivalent to '/')
-        g_objects = InstanceObj('', None)  # The root of the instance tree
-        # has name '' (equivalent to '/')
-
-        # A list of commands to carry out
-        g_static_commands = []
-        g_instance_commands = []
-
-        BasicUI(settings,
-                g_objectdefs,
-                g_objects,
-                g_static_commands,
-                g_instance_commands)
-
-        # Now write the files
-        # (Finally carry out the "write()" and "write_once()" commands.)
-
-        # Optional: Multiple commands to write to the same file can be merged to
-        #           reduce the number of times the file is openned and closed.
-        sys.stderr.write('writing templates...\n')
-        # Erase the files that will be written to:
-        EraseTemplateFiles(g_static_commands)
-        EraseTemplateFiles(g_instance_commands)
-
-        g_static_commands = MergeWriteCommands(g_static_commands)
-        g_instance_commands = MergeWriteCommands(g_instance_commands)
-
-        # Write the files with the original variable names present
-        WriteTemplatesVarName(g_static_commands)
-        WriteTemplatesVarName(g_instance_commands)
-        # Write the files with the variable names substituted by values
-        WriteTemplatesValue(g_static_commands)
-        WriteTemplatesValue(g_instance_commands)
-
-        sys.stderr.write(' done\n')
-
-        # Step 11: Now write the variable bindings/assignments table.
-        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
-        # <-- erase previous version.
-        open('ttree_assignments.txt', 'w').close()
-        WriteVarBindingsFile(g_objectdefs)
-        WriteVarBindingsFile(g_objects)
-
-        sys.stderr.write(' done\n')
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/moltemplate/ttree_lex.py b/tools/moltemplate/moltemplate/ttree_lex.py
deleted file mode 100644
index e93ca5bbd2..0000000000
--- a/tools/moltemplate/moltemplate/ttree_lex.py
+++ /dev/null
@@ -1,2041 +0,0 @@
-# -*- coding: iso-8859-1 -*-
-### -*- coding: utf-8 -*-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-"""A lexical analyzer class for simple shell-like syntaxes.
-   This version has been modified slightly to work better with unicode.
-   It was forked from the version of shlex that ships with python 3.2.2.
-   A few minor features and functions have been added. """
-
-# Module and documentation by Eric S. Raymond, 21 Dec 1998
-# Input stacking and error message cleanup added by ESR, March 2000
-# push_source() and pop_source() made explicit by ESR, January 2001.
-# Posix compliance, split(), string arguments, and
-# iterator interface by Gustavo Niemeyer, April 2003.
-# ("wordterminators" (unicode support) hack by Andrew Jewett September 2011)
-
-import os.path
-import sys
-from collections import deque
-import re
-import fnmatch
-import string
-#import gc
-
-
-try:
-    from cStringIO import StringIO
-except ImportError:
-    try:
-        from StringIO import StringIO
-    except ImportError:
-        from io import StringIO
-
-__all__ = ["TtreeShlex",
-           "split",
-           "LineLex",
-           "SplitQuotedString",
-           "EscCharStrToChar",
-           "SafelyEncodeString",
-           "RemoveOuterQuotes",
-           "MaxLenStr",
-           "HasWildcard",
-           "MatchesPattern",
-           #"IsRegex",
-           "InputError",
-           "ErrorLeader",
-           "SrcLoc",
-           "OSrcLoc",
-           "TextBlock",
-           "VarRef",
-           "VarNPtr",
-           "VarBinding",
-           "SplitTemplate",
-           "SplitTemplateMulti",
-           "TableFromTemplate",
-           "ExtractCatName",
-           #"_TableFromTemplate",
-           #"_DeleteLineFromTemplate",
-           "DeleteLinesWithBadVars",
-           "TemplateLexer"]
-
-
-class TtreeShlex(object):
-    """ A lexical analyzer class for simple shell-like syntaxes.
-    TtreeShlex is a backwards-compatible version of python's standard shlex
-    module. It has the additional member: "self.wordterminators", which
-    overrides the "self.wordchars" member.  This enables better handling of
-    unicode characters by allowing a much larger variety of characters to
-    appear in words or tokens parsed by TtreeShlex.
-
-    """
-
-    def __init__(self,
-                 instream=None,
-                 infile=None,
-                 posix=False):
-        if isinstance(instream, str):
-            instream = StringIO(instream)
-        if instream is not None:
-            self.instream = instream
-            self.infile = infile
-        else:
-            self.instream = sys.stdin
-            self.infile = None
-        self.posix = posix
-        if posix:
-            self.eof = None
-        else:
-            self.eof = ''
-        self.commenters = '#'
-        self.wordchars = ('abcdfeghijklmnopqrstuvwxyz'
-                          'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_')
-        #if self.posix:
-        #    self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ'
-        #                       'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ')
-
-        if self.posix:
-            self.wordchars += ('��������������������������������'
-                               '������������������������������')
-
-        self.wordterminators = set([])
-        self.prev_space_terminator = ''
-        self.whitespace = ' \t\r\f\n'
-        self.whitespace_split = False
-        self.quotes = '\'"'
-        self.escape = '\\'
-        self.escapedquotes = '"'
-        self.operators = '='
-        self.state = ' '
-        self.pushback = deque()
-        self.lineno = 1
-        self.debug = 0
-        self.token = ''
-        self.filestack = deque()
-        # self.source_triggers
-        # are tokens which allow the seamless insertion of other
-        # files into the file being read.
-        self.source_triggers = set(['source'])
-        self.source_triggers_x = set([])
-        # self.source_triggers_x is a subset of self.source_triggers.
-        # In this case file inclusion is exclusive.
-        # In other words, the file is only included
-        # if it has not been included already.  It does this
-        # by checking if one of these tokens has been encountered.
-        self.source_files_restricted = set([])
-        self.include_path = []
-        if 'TTREE_PATH' in os.environ:
-            include_path_list = os.environ['TTREE_PATH'].split(':')
-            self.include_path += [d for d in include_path_list if len(d) > 0]
-        if self.debug:
-            sys.stderr.write('TtreeShlex: reading from %s, line %d'
-                  % (self.instream, self.lineno))
-        self.end_encountered = False
-
-    @staticmethod
-    def _belongs_to(char, include_chars, exclude_chars):
-        if ((not exclude_chars) or (len(exclude_chars)==0)):
-            return char in include_chars
-        else:
-            return char not in exclude_chars
-
-    def push_raw_text(self, text):
-        """Push a block of text onto the stack popped by the ReadLine() method.
-        (If multiple lines are present in the text, (which is determined by
-        self.line_terminators), then the text is split into multiple lines
-        and each one of them is pushed onto this stack individually.
-        The "self.lineno" counter is also adjusted, depending on the number
-        of newline characters in "line".
-            Do not strip off the newline, or other line terminators
-            at the end of the text block before using push_raw_text()!
-
-        """
-        if self.debug >= 1:
-            sys.stderr.write("TtreeShlex: pushing token " + repr(text))
-        for c in reversed(text):
-            self.pushback.appendleft(c)
-            if c == '\n':
-                self.lineno -= 1
-        if len(text) > 0:
-            self.end_encountered = False
-
-    def push_token(self, text):
-        "Push a token onto the stack popped by the get_token method"
-        self.push_raw_text(text + self.prev_space_terminator)
-
-    def push_source(self, newstream, newfile=None):
-        "Push an input source onto the lexer's input source stack."
-        if isinstance(newstream, str):
-            newstream = StringIO(newstream)
-        self.filestack.appendleft((self.infile, self.instream, self.lineno))
-        self.infile = newfile
-        self.instream = newstream
-        self.lineno = 1
-        if self.debug:
-            if newfile is not None:
-                sys.stderr.write('TtreeShlex: pushing to file %s' % (self.infile,))
-            else:
-                sys.stderr.write('TtreeShlex: pushing to stream %s' % (self.instream,))
-
-    def pop_source(self):
-        "Pop the input source stack."
-        self.instream.close()
-        (self.infile, self.instream, self.lineno) = self.filestack.popleft()
-        if self.debug:
-            sys.stderr.write('TtreeShlex: popping to %s, line %d'
-                  % (self.instream, self.lineno))
-        self.state = ' '
-
-    def get_token(self):
-        "Get a token from the input stream (or from stack if it's nonempty)"
-        #### #CHANGING: self.pushback is now a stack of characters, not tokens
-        #### if self.pushback:
-        ####    tok = self.pushback.popleft()
-        ####    if self.debug >= 1:
-        ####        sys.stderr.write("TtreeShlex: popping token " + repr(tok))
-        ####    return tok
-        #### No pushback.  Get a token.
-        raw = self.read_token()
-        # Handle inclusions
-        if self.source_triggers is not None:
-            while raw in self.source_triggers:
-                fname = self.read_token()
-                spec = self.sourcehook(fname)
-                if spec:
-                    (newfile, newstream) = spec
-                    if ((raw not in self.source_triggers_x) or
-                            (newfile not in self.source_files_restricted)):
-                        self.push_source(newstream, newfile)
-                        if raw in self.source_triggers_x:
-                            self.source_files_restricted.add(newfile)
-                    else:
-                        if self.debug >= 1:
-                            sys.stderr.write(
-                                '\ndebug warning: duplicate attempt to import file:\n               \"' + newfile + '\"\n')
-                raw = self.get_token()
-
-        # Maybe we got EOF instead?
-        while raw == self.eof:
-            if not self.filestack:
-                return self.eof
-            else:
-                self.pop_source()
-                raw = self.get_token()
-        # Neither inclusion nor EOF
-        if self.debug >= 1:
-            if raw != self.eof:
-                sys.stderr.write("TtreeShlex: token=" + repr(raw))
-            else:
-                sys.stderr.write("TtreeShlex: token=EOF")
-
-        if raw == self.eof:
-            self.end_encountered = True
-
-        return raw
-
-    def read_char(self):
-        if self.pushback:
-            nextchar = self.pushback.popleft()
-            assert((type(nextchar) is str) and (len(nextchar)==1))
-        else:
-            nextchar = self.instream.read(1)
-        return nextchar
-
-    def read_token(self):
-        self.prev_space_terminator = ''
-        quoted = False
-        escapedstate = ' '
-        while True:
-            #### self.pushback is now a stack of characters, not tokens
-            nextchar = self.read_char()
-            if nextchar == '\n':
-                self.lineno = self.lineno + 1
-            if self.debug >= 3:
-                sys.stderr.write("TtreeShlex: in state", repr(self.state),
-                      "I see character:", repr(nextchar))
-            if self.state is None:
-                self.token = ''        # past end of file
-                break
-            elif self.state == ' ':
-                if not nextchar:
-                    self.state = None  # end of file
-                    break
-                elif nextchar in self.whitespace:
-                    if self.debug >= 2:
-                        sys.stderr.write("TtreeShlex: I see whitespace in whitespace state")
-                    if self.token or (self.posix and quoted):
-                        # Keep track of which whitespace
-                        # character terminated the token.
-                        self.prev_space_terminator = nextchar
-                        break   # emit current token
-                    else:
-                        continue
-                elif nextchar in self.commenters:
-                    self.instream.readline()
-                    self.lineno = self.lineno + 1
-                elif self.posix and nextchar in self.escape:
-                    escapedstate = 'a'
-                    self.state = nextchar
-                elif TtreeShlex._belongs_to(nextchar,
-                                            self.wordchars,
-                                            self.wordterminators):
-                    self.token = nextchar
-                    self.state = 'a'
-                elif nextchar in self.quotes:
-                    if not self.posix:
-                        self.token = nextchar
-                    self.state = nextchar
-                elif self.whitespace_split:
-                    self.token = nextchar
-                    self.state = 'a'
-                else:
-                    self.token = nextchar
-                    if self.token or (self.posix and quoted):
-                        break   # emit current token
-                    else:
-                        continue
-            elif self.state in self.quotes:
-                quoted = True
-                if not nextchar:      # end of file
-                    if self.debug >= 2:
-                        sys.stderr.write("TtreeShlex: I see EOF in quotes state")
-                    # XXX what error should be raised here?
-                    raise ValueError("Error at or before " + self.error_leader() + "\n"
-                                     "      No closing quotation.")
-                if nextchar == self.state:
-                    if not self.posix:
-                        self.token = self.token + nextchar
-                        self.state = ' '
-                        break
-                    else:
-                        self.state = 'a'
-                elif self.posix and nextchar in self.escape and \
-                        self.state in self.escapedquotes:
-                    escapedstate = self.state
-                    self.state = nextchar
-                else:
-                    self.token = self.token + nextchar
-            elif self.state in self.escape:
-                if not nextchar:      # end of file
-                    if self.debug >= 2:
-                        sys.stderr.write("TtreeShlex: I see EOF in escape state")
-                    # XXX what error should be raised here?
-                    raise ValueError("No escaped character")
-                # In posix shells, only the quote itself or the escape
-                # character may be escaped within quotes.
-                if escapedstate in self.quotes and \
-                   nextchar != self.state and nextchar != escapedstate:
-                    self.token = self.token + self.state
-                self.token = self.token + nextchar
-                self.state = escapedstate
-            elif self.state == 'a':
-                if not nextchar:
-                    self.state = None   # end of file
-                    break
-                elif nextchar in self.whitespace:
-                    if self.debug >= 2:
-                        sys.stderr.write("TtreeShlex: I see whitespace in word state")
-                    self.state = ' '
-                    if self.token or (self.posix and quoted):
-                        # Keep track of which whitespace
-                        # character terminated the token.
-                        self.prev_space_terminator = nextchar
-                        break   # emit current token
-                    else:
-                        continue
-                elif nextchar in self.commenters:
-                    comment_contents = self.instream.readline()
-                    self.lineno = self.lineno + 1
-                    if self.posix:
-                        self.state = ' '
-                        if self.token or (self.posix and quoted):
-                            # Keep track of which character(s) terminated
-                            # the token (including whitespace and comments).
-                            self.prev_space_terminator = nextchar + comment_contents
-                            break   # emit current token
-                        else:
-                            continue
-                elif self.posix and nextchar in self.quotes:
-                    self.state = nextchar
-                elif self.posix and nextchar in self.escape:
-                    escapedstate = 'a'
-                    self.state = nextchar
-                elif (TtreeShlex._belongs_to(nextchar,
-                                             self.wordchars,
-                                             self.wordterminators)
-                      or (nextchar in self.quotes)
-                      or (self.whitespace_split)):
-                    self.token = self.token + nextchar
-                else:
-                    self.pushback.appendleft(nextchar)
-                    if self.debug >= 2:
-                        sys.stderr.write("TtreeShlex: I see punctuation in word state")
-                    self.state = ' '
-                    if self.token:
-                        break   # emit current token
-                    else:
-                        continue
-        result = self.token
-        self.token = ''
-        if self.posix and not quoted and result == '':
-            result = None
-        if self.debug > 1:
-            if result:
-                sys.stderr.write("TtreeShlex: raw token=" + repr(result))
-            else:
-                sys.stderr.write("TtreeShlex: raw token=EOF")
-        return result
-
-    def sourcehook(self, newfile):
-        "Hook called on a filename to be sourced."
-        newfile = RemoveOuterQuotes(newfile)
-        # This implements cpp-like semantics for relative-path inclusion.
-        if isinstance(self.infile, str) and not os.path.isabs(newfile):
-            newfile_full = os.path.join(os.path.dirname(self.infile), newfile)
-        try:
-            f = open(newfile_full, "r")
-        except IOError:
-            # If not found,
-            err = True
-            # ...then check to see if the file is in one of the
-            # directories in the self.include_path list.
-            for d in self.include_path:
-                newfile_full = os.path.join(d, newfile)
-                try:
-                    f = open(newfile_full, "r")
-                    err = False
-                    break
-                except IOError:
-                    err = True
-            if err:
-                raise InputError('Error at ' + self.error_leader() + '\n'
-                                 '       unable to open file \"' + newfile + '\"\n'
-                                 '       for reading.\n')
-        return (newfile, f)
-
-    def error_leader(self, infile=None, lineno=None):
-        "Emit a C-compiler-like, Emacs-friendly error-message leader."
-        if infile is None:
-            infile = self.infile
-        if lineno is None:
-            lineno = self.lineno
-        return "\"%s\", line %d: " % (infile, lineno)
-
-    def __iter__(self):
-        return self
-
-    def __next__(self):
-        token = self.get_token()
-        if token == self.eof:
-            raise StopIteration
-        return token
-
-    def __bool__(self):
-        return not self.end_encountered
-
-    # For compatibility with python 2.x, I must also define:
-    def __nonzero__(self):
-        return self.__bool__()
-
-
-# The split() function was originally from shlex
-# It is included for backwards compatibility.
-def split(s, comments=False, posix=True):
-    lex = TtreeShlex(s, posix=posix)
-    lex.whitespace_split = True
-    if not comments:
-        lex.commenters = ''
-    return list(lex)
-
-
-##################### NEW ADDITIONS (may be removed later) #################
-
-#"""
-#  -- linelex.py --
-# linelex.py defines the LineLex class, which inherits from, and further
-# augments the capabilities of TtreeShlex by making it easier to parse
-# individual lines one at a time.  (The original shlex's "source" inclusion
-# ability still works when reading entire lines, and lines are still counted.)
-#
-#"""
-
-#import sys
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-        (Raising this exception implies that the caller has provided
-         a faulty input file or argument.)
-
-    """
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-
-    def __str__(self):
-        return self.err_msg
-
-    def __repr__(self):
-        return str(self)
-
-
-def ErrorLeader(infile, lineno):
-    return '\"' + infile + '\", line ' + str(lineno)
-
-
-class SrcLoc(object):
-    """ SrcLoc is essentially nothing more than a 2-tuple containing the name
-    of a file (str) and a particular line number inside that file (an integer).
-
-    """
-    __slots__ = ["infile", "lineno"]
-
-    def __init__(self, infile='', lineno=-1):
-        self.infile = infile
-        self.lineno = lineno
-
-
-def SplitQuotedString(string,
-                      quotes='\'\"',
-                      delimiters=' \t\r\f\n',
-                      escape='\\',
-                      comment_char='#'):
-    tokens = []
-    token = ''
-    reading_token = True
-    escaped_state = False
-    quote_state = None
-    for c in string:
-
-        if (c in comment_char) and (not escaped_state) and (quote_state == None):
-            tokens.append(token)
-            return tokens
-
-        elif (c in delimiters) and (not escaped_state) and (quote_state == None):
-            if reading_token:
-                tokens.append(token)
-                token = ''
-                reading_token = False
-
-        elif c in escape:
-            if escaped_state:
-                token += c
-                reading_token = True
-                escaped_state = False
-            else:
-                escaped_state = True
-                # and leave c (the '\' character) out of token
-        elif (c in quotes) and (not escaped_state):
-            if (quote_state != None):
-                if (c == quote_state):
-                    quote_state = None
-            else:
-                quote_state = c
-            token += c
-            reading_token = True
-        else:
-            if (c == 'n') and (escaped_state == True):
-                c = '\n'
-            elif (c == 't') and (escaped_state == True):
-                c = '\t'
-            elif (c == 'r') and (escaped_state == True):
-                c = '\r'
-            elif (c == 'f') and (escaped_state == True):
-                c = '\f'
-            token += c
-            reading_token = True
-            escaped_state = False
-
-    if len(string) > 0:
-        tokens.append(token)
-    return tokens
-
-
-def EscCharStrToChar(s_in, escape='\\'):
-    """
-    EscCharStrToChar() replaces any escape sequences
-    in a string with their 1-character equivalents.
-
-    """
-    assert(len(escape) > 0)
-    out_lstr = []
-    escaped_state = False
-    for c in s_in:
-        if escaped_state:
-            if (c == 'n'):
-                out_lstr.append('\n')
-            elif (c == 't'):
-                out_lstr.append('\t')
-            elif (c == 'r'):
-                out_lstr.append('\r')
-            elif (c == 'f'):
-                out_lstr.append('\f')
-            elif (c == '\''):
-                out_lstr.append('\'')
-            elif (c == '\"'):
-                out_lstr.append('\"')
-            elif c in escape:
-                out_lstr.append(c)
-            else:
-                out_lstr.append(escape + c)  # <- keep both characters
-            escaped_state = False
-        else:
-            if c in escape:
-                escaped_state = True
-            else:
-                out_lstr.append(c)
-
-    return ''.join(out_lstr)
-
-
-def SafelyEncodeString(in_str,
-                       quotes='\'\"',
-                       delimiters=' \t\r\f\n',
-                       escape='\\',
-                       comment_char='#'):
-    """
-    SafelyEncodeString(in_str) scans through the input string (in_str),
-    and returns a new string in which probletic characters
-    (like newlines, tabs, quotes, etc), are replaced by their two-character
-    backslashed equivalents (like '\n', '\t', '\'', '\"', etc).
-    The escape character is the backslash by default, but it too can be
-    overridden to create custom escape sequences
-    (but this does not effect the encoding for characters like '\n', '\t').
-
-    """
-    assert(len(escape) > 0)
-    out_lstr = []
-    use_outer_quotes = False
-    for c in in_str:
-        if (c == '\n'):
-            c = '\\n'
-        elif (c == '\t'):
-            c = '\\t'
-        elif (c == '\r'):
-            c = '\\r'
-        elif (c == '\f'):
-            c = '\\f'
-        elif c in quotes:
-            c = escape[0] + c
-        elif c in escape:
-            c = c + c
-        elif c in delimiters:
-            use_outer_quotes = True
-        # hmm... that's all that comes to mind.  Did I leave anything out?
-        out_lstr.append(c)
-
-    if use_outer_quotes:
-        out_lstr = ['\"'] + out_lstr + ['\"']
-
-    return ''.join(out_lstr)
-
-
-def RemoveOuterQuotes(text, quotes='\"\''):
-    if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])):
-        return text[1:-1]
-    else:
-        return text
-
-
-def MaxLenStr(s1, s2):
-    if len(s2) > len(s1):
-        return s2
-    else:
-        return s1
-
-
-# def IsRegex(pat):
-#    """
-#    Check to see if string (pat) is bracketed by slashes.
-#
-#    """
-#    return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/')
-
-def HasWildcard(pat):
-    """
-    Returns true if a string (pat) contains a '*' or '?' character.
-
-    """
-    return (pat.find('*') != -1) or (pat.find('?') != -1)
-
-
-# def HasWildcard(pat):
-#    """
-#    Returns true if a string (pat) contains a non-backslash-protected
-#    * or ? character.
-#
-#    """
-#    N=len(pat)
-#    i=0
-#    while i < N:
-#        i = pat.find('*', i, N)
-#        if i == -1:
-#            break
-#        elif (i==0) or (pat[i-1] != '\\'):
-#            return True
-#        i += 1
-#    i=0
-#    while i < N:
-#        i = pat.find('?', i, N)
-#        if i == -1:
-#            break
-#        elif (i==0) or (pat[i-1] != '\\'):
-#            return True
-#        i += 1
-#    return False
-
-
-def MatchesPattern(s, pattern):
-    if type(pattern) is str:
-        # old code:
-        # if ((len(s) > 1) and (s[0] == '/') and (s[-1] == '/'):
-        #    re_string = p[1:-1]  # strip off the slashes '/' and '/'
-        #    if not re.search(re_string, s):
-        #        return False
-        # new code:
-        #    uses precompiled regular expressions (See "pattern.search" below)
-        if HasWildcard(pattern):
-            if not fnmatch.fnmatchcase(s, pattern):
-                return False
-        elif s != pattern:
-            return False
-    else:
-        #assert(type(p) is _sre.SRE_Match)
-        # I assume pattern = re.compile(some_reg_expr)
-        if not pattern.search(s):
-            return False
-    return True
-
-
-def MatchesAll(multi_string, pattern):
-    assert(len(multi_string) == len(pattern))
-    for i in range(0, len(pattern)):
-        if not MatchesPattern(multi_string[i], pattern[i]):
-            return False
-    return True
-
-
-class LineLex(TtreeShlex):
-    """ This class extends the TtreeShlex module (a slightly modified
-    version of the python 3.2.2 version of shlex).  LineLex has the
-    ability to read one line at a time (in addition to one token at a time).
-    (Many files and scripts must be parsed one line at a time instead of one
-     token at a time.  In these cases, the whitespace position also matters.)
-
-    Arguably, this class might not be necessary.
-    I could get rid of this class completely.  That would be nice.  To do that
-    we would need to augment and generalize shlex's get_token() member function
-    to make it read lines, not just tokens.  Of course, you can always
-    change the wordchars (or wordterminators).  Even so, there are two other
-    difficulties using the current version of shlex.get_token() to read lines:
-    1) File inclusion happen whenever the beginning of a line/token matches one
-       of the "source_triggers" (not the whole line as required by get_token()).
-    2) Lines ending in a special character (by default the backslash character)
-       continue on to the next line.
-    This code seems to work on our test files, but I'm sure there are bugs.
-    Andrew 2012-3-25
-
-    """
-
-    def __init__(self,
-                 instream=None,
-                 infile=None,
-                 posix=False):
-        TtreeShlex.__init__(self, instream, infile, posix)
-        self.line_terminators = '\n'
-        self.line_extend_chars = '\\'
-        self.skip_comments_during_readline = True
-
-    def _StripComments(self, line):
-        if self.skip_comments_during_readline:
-            for i in range(0, len(line)):
-                if ((line[i] in self.commenters) and
-                        ((i == 0) or (line[i - 1] not in self.escape))):
-                    return line[:i]
-        return line
-
-    def _ReadLine(self,
-                  recur_level=0):
-        """
-        This function retrieves a block of text, halting at a
-        terminal character.  Escape sequences are respected.
-        The self.lineno (newline counter) is also maintained.
-
-        The main difference between Readline and get_token()
-        is the way they handle the "self.source_triggers" member.
-        Both Readline() and get_token() insert text from other files when they
-        encounter a string in "self.source_triggers" in the text they read.
-        However ReadLine() ONLY inserts text from other files if the token which
-        matches with self.source_triggers appears at the beginning of the line.
-        get_token() inserts text only if lex.source matches the entire token.
-
-        comment-to-self:
-         At some point, once I'm sure this code is working, I should replace
-         shlex.get_token() with the code from ReadLine() which is more general.
-         It would be nice to get rid of "class LineLex" entirely.  ReadLine()
-         is the only new feature that LineLex which was lacking in shlex.
-
-         To do this I would need to add a couple optional arguments to
-         "get_token()", allowing it to mimic ReadLine(), such as:
-           "override_wordterms" argument (which we can pass a '\n'), and
-           "token_extender" argument (like '\' for extending lines)
-
-        """
-        first_token = ''
-        line = ''
-        escaped_state = False
-        found_space = False
-        while True:
-            nextchar = self.read_char()
-            # sys.stderr.write('nextchar=\"'+nextchar+'\"\n')
-            while nextchar == '':
-                if not self.filestack:
-                    return self._StripComments(line), '', first_token, found_space
-                else:
-                    self.pop_source()
-                    nextchar = self.read_char()
-            if nextchar == '\n':
-                self.lineno += 1
-
-            if escaped_state:
-                escaped_state = False
-            else:
-                if nextchar in self.escape:
-                    line += nextchar
-                    escaped_state = True
-                else:
-                    escaped_state = False
-
-            if not escaped_state:
-                if (nextchar in self.whitespace):
-                    found_space = True
-                    while first_token in self.source_triggers:
-                        fname = RemoveOuterQuotes(self.get_token())
-                        if (fname == '') or (fname in self.source_triggers):
-                            raise InputError('Error: near ' + self.error_leader() + '\n'
-                                             '       Nonsensical file inclusion request.\n')
-                        if self.debug >= 0:
-                            sys.stderr.write(('  ' * recur_level) +
-                                             'reading file \"' + fname + '\"\n')
-                        spec = self.sourcehook(fname)
-                        if spec:
-                            (fname, subfile) = spec
-                            if ((first_token not in self.source_triggers_x) or
-                                (fname not in self.source_files_restricted)):
-                                self.push_source(subfile, fname)
-                            if first_token in self.source_triggers_x:
-                                self.source_files_restricted.add(fname)
-                            else:
-                                if self.debug >= 0:
-                                    sys.stderr.write('\nWarning at ' + self.error_leader() + ':\n'
-                                                     '          duplicate attempt to import file:\n         \"' + fname + '\"\n')
-
-                        line, nextchar, first_token, found_space = \
-                            self._ReadLine(recur_level + 1)
-
-                if nextchar in self.line_terminators:
-                    line_nrw = line.rstrip(self.whitespace)
-                    # sys.stderr.write('line_nrw=\"'+line_nrw+'\"\n')
-                    if ((len(line_nrw) > 0) and
-                            (line_nrw[-1] in self.line_extend_chars) and
-                            ((len(line_nrw) < 2) or (line_nrw[-2] not in self.escape))):
-                        # delete the line_extend character
-                        line = line_nrw[:-1]
-                        # from the end of that line and keep reading...
-                    else:
-                        return self._StripComments(line), nextchar, first_token, found_space
-                else:
-                    line += nextchar
-                    if not found_space:
-                        first_token += nextchar
-
-    def ReadLine(self, recur_level=0):
-        line, nextchar, first_token, found_space = \
-            self._ReadLine(recur_level)
-        if nextchar == self.eof:
-            self.end_encountered = True
-        return line + nextchar
-
-    @staticmethod
-    def TextBlock2Lines(text, delimiters, keep_delim=True):
-        """ This splits a string into a list of sub-strings split by delimiter
-        characters.  This function is different from the standard str.split()
-        function: The string is split at every character which belongs to the
-        "delimiters" argument (which can be a string or some other container).
-        This character is included at the end of every substring.  Example:
-        TextBlock2Lines('\nabc\nde^fg\nhi j\n', '^\n')
-        returns:
-        ['\n', 'abc\n', 'de^', 'fg\n', 'hi j\n']
-
-        """
-        ls = []
-        i = 0
-        i_prev = 0
-        while i < len(text):
-            if text[i] in delimiters:
-                if keep_delim:
-                    ls.append(text[i_prev:i + 1])
-                else:
-                    ls.append(text[i_prev:i])
-                i_prev = i + 1
-            i += 1
-        if (i_prev < len(text)):
-            ls.append(text[i_prev:i + 1])
-        return ls
-
-    def __iter__(self):
-        return self
-
-    def __next__(self):
-        line = self.ReadLine()
-        if line == self.eof:
-            raise StopIteration
-        return line
-
-
-class OSrcLoc(object):
-    """ OSrcLoc is barely more than a 2-tuple containing the name of a file
-        (a string) and a particular line number inside that file (an integer).
-        These objects are passed around and stored in the nodes of
-        every tree, so that if a syntax error or broken link in that node
-        is discovered, an error message can be provided to the user.
-
-    """
-
-    __slots__ = ["infile", "lineno", "order"]
-    count = 0
-
-    def __init__(self, infile='', lineno=-1):
-        self.infile = infile
-        self.lineno = lineno
-        OSrcLoc.count += 1
-        self.order = OSrcLoc.count  # keep track of how many times it was called
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    # def __repr__(self):
-    #    return repr((self.infile, self.lineno, self.order))
-
-
-class TextBlock(object):
-    """TextBlock is just a 3-tuple consisting of a string, and an OSrcLoc
-       to help locate it in the original file from which it was read."""
-
-    __slots__ = ["text", "srcloc"]
-
-    def __init__(self, text, srcloc):  # srcloc_end):
-        self.text = text
-        if srcloc == None:
-            self.srcloc = OSrcLoc()
-        else:
-            self.srcloc = srcloc
-        # if srcloc_end == None:
-        #    self.srcloc_end = OSrcLoc()
-        # else:
-        #    self.srcloc_end = srcloc_end
-
-    def __repr__(self):
-        return '\"' + self.text + '\"'
-
-
-class VarRef(object):
-    """VarRef stores variable names, and paths, and other attribute information,
-    as well as a "OSrcLoc" to keep track of the file it was defined in."""
-
-    __slots__ = ["prefix", "descr_str", "suffix", "srcloc", "binding", "nptr"]
-
-    def __init__(self,
-                 prefix='',  # '$' or '${'
-                 descr_str='',  # <- descriptor string: "cpath/category:lpath"
-                 suffix='',  # '}'
-                 srcloc=None,  # location in file where defined
-                 binding=None,  # a pointer to a tuple storing the value
-                 nptr=None):  # <- see class VarNPtr
-
-        self.prefix = prefix  # Any text before the descriptor string goes here
-        self.suffix = suffix  # Any text after the descriptor string goes here
-        self.descr_str = descr_str
-        if srcloc == None:  # <- Location in text file where variable appears
-            self.srcloc = OSrcLoc()
-        else:
-            self.srcloc = srcloc
-
-        self.binding = binding
-
-        if nptr == None:
-            self.nptr = VarNPtr()
-        else:
-            self.nptr = nptr
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    # def __repr__(self):
-    #    return repr((self.prefix + self.descr_str + self.suffix, srcloc))
-
-
-class VarNPtr(object):
-    """
-    Every time a variable appears in a template, it has has a "descriptor".
-    For example, consider the variable
-       "$atom:CA"
-    This is a string which encodes 3 pieces of information.
-    1) the category name:  This is essentialy indicates the variable's type.
-                           (ie "atom", in the example above)
-    2) the category node:  Some TYPES have limited scope. Users can
-                           specify the root node of the portion of the tree
-                           in which this variable's type makes sense.
-                           If this node is the root node, then that category
-                           is relevant everywhere, and is not molecule or class
-                           specific.  All variables have a category node, which
-                           is often not explicitly defined to by the user.
-                           (Category node = the root "/", in the example above.)
-    3) the leaf node:      This is a node whose ".name" member matches the name
-                           of a variable.  This node is created for this purpose
-                           and it's position in the tree is a reflection of
-                           that variable's intended scope.
-                              In a molecule this "name" might be the name
-                           of a type of atom, or an atom ID, or a bond type,
-                           which is found in a particular molecule.
-                           (Leaf node would be named "CA" in the example above.)
-
-    The VarNPtr class is simply a 3-tuple which
-    keeps these 3 pieces of data together.
-
-    """
-
-    __slots__ = ["cat_name", "cat_node", "leaf_node"]
-
-    def __init__(self, cat_name='', cat_node=None, leaf_node=None):
-        self.cat_name = cat_name
-        self.cat_node = cat_node
-        self.leaf_node = leaf_node
-
-    # def __repr__(self):
-    #    return repr((self.cat_name, self.cat_node.name, self.leaf_node.name))
-
-
-class VarBinding(object):
-    """ VarBinding is essentially a tuple consistng of (full_name, binding, refs):
-
-    "self.full_name" is canonical name for this variable.  This is a string
-    which specifies full path leading to the category node (beginning with '/'),
-    the category name (followed by a ':'),
-    as well as the leaf node (including the path leading up to it from cat_node)
-    This triplet identifies the variable uniquely.
-
-    "self.value" is the data that the variable refers to (usually a string).
-
-    "self.refs" stores a list of VarRefs which mention the same variable
-    from the various places inside various templates in the tree.
-
-    """
-
-    __slots__ = ["full_name", "nptr", "value", "refs", "order", "category"]
-
-    def __init__(self,
-                 full_name='',
-                 nptr=None,
-                 value=None,
-                 refs=None,
-                 order=-1,
-                 category=None):
-        self.full_name = full_name
-        self.nptr = nptr
-        self.value = value
-        self.refs = refs
-        self.order = order
-        self.category = category
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    def __repr__(self):
-        return repr((self.full_name, self.value, self.order))
-
-
-def ExtractCatName(descr_str):
-    """ When applied to a VarRef's "descr_str" member,
-    this function will extract the "catname" of it's corresponding
-    "nptr" member.  This can be useful for error reporting.
-    (I use it to insure that the user is using the correct counter
-     variable types at various locations in their input files.)
-
-    """
-
-    ib = descr_str.find(':')
-    if ib == -1:
-        ib = len(descr_str)
-        ia = descr_str.rfind('/')
-        if ia == -1:
-            ia = 0
-        return descr_str[ia:ib]
-    else:
-        str_before_colon = descr_str[0:ib]
-        ia = str_before_colon.rfind('/')
-        if ia == -1:
-            return str_before_colon
-        else:
-            return str_before_colon[ia + 1:]
-
-
-def _DeleteLineFromTemplate(tmpl_list,
-                            i_entry,  # index into tmpl_list
-                            newline_delimiter='\n'):
-    """ Delete a single line from tmpl_list.
-    tmpl_list is an alternating list of VarRefs and TextBlocks.
-    To identify the line, the index corresponding to one of the
-    entries in the tmpl_list is used. (Usually it is a VarRef)
-    The text after the preceeding newline, and the text up to the next newline
-       (starting from the beginning of the current entry, if a TextBlock)
-    is deleted, including any VarRef (variables) located in between.
-
-    It returns the index corresponding to the next
-    entry in the list (after deletion).
-
-    """
-
-    i_prev_newline = i_entry
-    while i_prev_newline >= 0:
-        entry = tmpl_list[i_prev_newline]
-        if isinstance(entry, TextBlock):
-            i_char_newline = entry.text.rfind(newline_delimiter)
-            if i_char_newline != -1:  # then newline found
-                # Delete the text after this newline
-                entry.text = entry.text[:i_char_newline + 1]
-                break
-        i_prev_newline -= 1
-
-    first_var = True
-    #i_next_newline = i_entry
-    i_next_newline = i_prev_newline + 1
-    while i_next_newline < len(tmpl_list):
-        entry = tmpl_list[i_next_newline]
-        if isinstance(entry, TextBlock):
-            i_char_newline = entry.text.find(newline_delimiter)
-            if i_char_newline != -1:  # then newline found
-                # Delete the text before this newline (including the newline)
-                entry.text = entry.text[i_char_newline + 1:]
-                break
-        # Invoke DeleteSelf() on the first variables on this line.  This will
-        # insure that it is deleted from the ttree_assignments.txt file.
-        elif isinstance(entry, VarRef):
-            if first_var:
-                entry.nptr.leaf_node.DeleteSelf()
-            first_var = False
-        i_next_newline += 1
-
-    del tmpl_list[i_prev_newline + 1: i_next_newline]
-    return i_prev_newline + 1
-
-
-def DeleteLinesWithBadVars(tmpl_list,
-                           delete_entire_template=False,
-                           newline_delimiter='\n'):
-    """
-    Loop through the entries in a template,
-    an alternating list of TextBlocks and VarRefs (tmpl_list).
-    If a VarRef points to a leaf_node which no longer exists
-    (ie. no longer in the corresponding category's .bindings list).
-    Then delete the line it came from from the template (tmpl_list).
-
-    """
-
-    out_str_list = []
-    i = 0
-    while i < len(tmpl_list):
-        entry = tmpl_list[i]
-        if isinstance(entry, VarRef):
-            var_ref = entry
-            var_bindings = var_ref.nptr.cat_node.categories[
-                var_ref.nptr.cat_name].bindings
-            # if var_ref.nptr.leaf_node not in var_bindings:
-            if var_ref.nptr.leaf_node.IsDeleted():
-                if delete_entire_template:
-                    del tmpl_list[:]
-                    return 0
-                else:
-                    i = _DeleteLineFromTemplate(tmpl_list,
-                                                i,
-                                                newline_delimiter)
-            else:
-                i += 1
-        else:
-            i += 1
-
-
-def SplitTemplate(ltmpl, delim, delete_blanks=False):
-    """
-    Split a template "ltmpl" into a list of "tokens" (sub-templates)
-    using a single delimiter string "delim".
-
-    INPUT arguments:
-    "ltmpl" should be an list of TextBlocks and VarRefs.
-    "delim" should be a simple string (type str)
-    "delete_blanks" should be a boolean True/False value.
-                    When true, successive occurrences of the delimiter
-                    should not create blank entries in the output list.
-
-    OUTPUT:
-    A list of tokens.
-    Each "token" is either a TextBlock, a VarRef,
-    or a (flat, 1-dimensional) list containing more than one of these objects.
-    The number of "tokens" returned equals the number of times the delimiter
-    is encountered in any of the TextBlocks in the "ltmpl" argument, plus one.
-    (... Unless "delete_blanks" is set to True.
-     Again, in that case, empty entries in this list are deleted.)
-
-    """
-    assert(type(delim) is str)
-    if not hasattr(ltmpl, '__len__'):
-        ltmpl = [ltmpl]
-
-    tokens_lltmpl = []
-    token_ltmpl = []
-    i = 0
-    while i < len(ltmpl):
-
-        entry = ltmpl[i]
-        #sys.stderr.write('ltmpl['+str(i)+'] = '+str(entry)+'\n')
-
-        if isinstance(entry, TextBlock):
-            # if hasattr(entry, 'text'):
-            prev_src_loc = entry.srcloc
-
-            tokens_str = entry.text.split(delim)
-
-            lineno = entry.srcloc.lineno
-
-            j = 0
-            while j < len(tokens_str):
-                token_str = tokens_str[j]
-
-                delim_found = False
-                if (j < len(tokens_str) - 1):
-                    delim_found = True
-
-                if token_str == '':
-                    if delete_blanks:
-                        if delim == '\n':
-                            lineno += 1
-                        if len(token_ltmpl) > 0:
-                            if len(token_ltmpl) == 1:
-                                tokens_lltmpl.append(token_ltmpl[0])
-                            else:
-                                tokens_lltmpl.append(token_ltmpl)
-                        del token_ltmpl
-                        token_ltmpl = []
-                        j += 1
-                        continue
-
-                new_src_loc = OSrcLoc(prev_src_loc.infile, lineno)
-                new_src_loc.order = prev_src_loc.order
-
-                for c in token_str:
-                    # Reminder to self:  c != delim  (so c!='\n' if delim='\n')
-                    # (We keep track of '\n' characters in delimiters above.)
-                    if c == '\n':
-                        lineno += 1
-
-                new_src_loc.lineno = lineno
-
-                text_block = TextBlock(token_str,
-                                       new_src_loc)
-
-                prev_src_loc = new_src_loc
-
-                if len(token_ltmpl) == 0:
-                    if delim_found:
-                        tokens_lltmpl.append(text_block)
-                        del token_ltmpl
-                        token_ltmpl = []
-                    else:
-                        token_ltmpl.append(text_block)
-                else:
-                    if delim_found:
-                        if len(token_str) > 0:
-                            token_ltmpl.append(text_block)
-                            tokens_lltmpl.append(token_ltmpl)
-                            del token_ltmpl
-                            token_ltmpl = []
-                        else:
-                            assert(not delete_blanks)
-                            if (isinstance(token_ltmpl[-1], VarRef)
-                                and
-                                ((j > 0)
-                                 or
-                                 ((j == len(tokens_str) - 1) and
-                                  (i == len(ltmpl) - 1))
-                                 )):
-                                # In that case, this empty token_str corresponds
-                                # to a delimiter which was located immediately
-                                # after the variable name,
-                                # AND
-                                #   -there is more text to follow,
-                                #   OR
-                                #   -we are at the end of the template.
-                                token_ltmpl.append(text_block)
-                            if len(token_ltmpl) == 1:
-                                tokens_lltmpl.append(token_ltmpl[0])
-                            else:
-                                tokens_lltmpl.append(token_ltmpl)
-                            del token_ltmpl
-                            token_ltmpl = []
-                    else:
-                        token_ltmpl.append(text_block)
-
-                if (delim_found and (delim == '\n')):
-                    lineno += 1
-
-                j += 1
-
-        elif isinstance(entry, VarRef):
-            # elif hasattr(entry, 'descr_str'):
-            lineno = entry.srcloc.lineno
-            if ((len(token_ltmpl) == 1) and
-                    isinstance(token_ltmpl[0], TextBlock) and
-                    (len(token_ltmpl[0].text) == 0)):
-                # special case: if the previous entry was "", then it means
-                # the delimeter appeared at the end of the previous text block
-                # leading up to this variable.  It separates the variable from
-                # the previous text block.  It is not a text block of length 0.
-                token_ltmpl[0] = entry
-            else:
-                token_ltmpl.append(entry)
-        elif entry == None:
-            token_ltmpl.append(entry)
-        else:
-            assert(False)
-
-        i += 1
-
-    # Append left over remains of the last token
-    if len(token_ltmpl) == 1:
-        tokens_lltmpl.append(token_ltmpl[0])
-    elif len(token_ltmpl) > 1:
-        tokens_lltmpl.append(token_ltmpl)
-    del token_ltmpl
-
-    return tokens_lltmpl
-
-
-def SplitTemplateMulti(ltmpl, delims, delete_blanks=False):
-    """
-    Split a template "ltmpl" into a list of templates using a
-    single one or more delimiter strings "delim_list".
-    If multiple delimiter strings are provided, splitting
-    begins using the first delimiter string in the list.
-    Then each token in the resulting list of templates
-    is split using the next delimiter string
-    and so on until we run out of delimiter strings.
-
-    "ltmpl" should be an list of TextBlocks and VarRefs.
-    "delims" should be a simple string (type str) or a list of strings
-    "delete_blanks" is either True or False
-                    If True, then any blank entries in the resulting list of
-                    tokens (sub-templates) will be deleted.
-
-    """
-
-    if hasattr(delims, '__len__'):  # then it hopefully is a list of strings
-        delim_list = delims
-    else:
-        delim_list = [delims]     # then it hopefully is a string
-
-    tokens = [ltmpl]
-    for delim in delim_list:
-        assert(type(delim) is str)
-        tokens_il = []
-        for t in tokens:
-            sub_tokens = SplitTemplate(t, delim, delete_blanks)
-            for st in sub_tokens:
-                if hasattr(st, '__len__'):
-                    if (len(st) > 0) or (not delete_blanks):
-                        tokens_il.append(st)
-                else:
-                    tokens_il.append(st)
-        tokens = tokens_il
-        del tokens_il
-
-    return tokens
-
-
-def _TableFromTemplate(d, ltmpl, delimiters, delete_blanks):
-    """
-    See the docstring for the TableFromTemplate() function for an explanation.
-    (This _TableFromTemplate() and SplitTemplate() are the workhorse functions
-     for TableFromTemplate().)
-
-    """
-
-    output = SplitTemplateMulti(ltmpl, delimiters[d], delete_blanks[d])
-
-    if d > 0:
-        i = 0
-        while i < len(output):
-            output[i] = _TableFromTemplate(d - 1,
-                                           output[i],
-                                           delimiters,
-                                           delete_blanks)
-            # Delete empty LISTS?
-            if (delete_blanks[d] and
-                    hasattr(output[i], '__len__') and
-                    (len(output[i]) == 0)):
-                del output[i]
-            else:
-                i += 1
-
-    return output
-
-
-def TableFromTemplate(ltmpl, delimiters, delete_blanks=True):
-    """
-    This function can be used to split a template
-    (a list containing TextBlocks and VarRefs) into a table
-    into a multidimensional table, with an arbitrary number of dimensions.
-
-    Arguments:
-
-    ltmpl
-
-    An alternating list of TextBlocks and VarRefs containing
-    the contents of this text template.
-
-    delimiters
-
-    The user must supply a list or tuple of delimiters: one delimiter for
-    each dimension in the table, with low-priority delimiters
-    (such as spaces ' ') appearing first, and higher-priority delimiters
-    (sich as newlines '\n') appearing later on in the list.
-    This function will divide the entire "ltmpl" into an n-dimensional
-    table.  Initially the text is split into a list of text using the
-    highest-priority delimiter.  Then each entry in the resulting list is
-    split into another list according to the next highest-priority delimiter.
-    This continues until all of the delimiters are used up and an
-    n-dimensional list-of-lists is remaining.
-
-    delete_blanks
-
-    The optional "delete_blanks" argument can be used to indicate whether
-    or not to delete blank entries in the table (which occur as a result
-    of placing two delimiters next to each other).  It should be either
-    None (default), or it should be an array of booleans matching the
-    size of the "delimiters" argument.  This allows the caller to customize
-    the merge settings separately for each dimension (for example: to allow
-    merging of whitespace within a line, without ignoring blank lines).
-
-
-     ---- Details: ----
-
-    1) Multi-character delimiters ARE allowed (like '\n\n').
-
-    2) If a delimiter in the "delimiters" argument is not a string
-    but is a tuple (or a list) of strings, then the text is split according
-    to any of the delimiters in that tuple/list (starting from the last entry).
-    This way, users can use this feature to split text according to multiple
-    different kinds of whitespace characters (such as ' ' and '\t'), for
-    example, buy setting delimiters[0] = (' ','\t').   If, additionally,
-    delete_blanks[0] == True, then this will cause this function to
-    divide text in without regard to whitespace on a given line (for example).
-
-    Detailed example:
-
-    table2D = TableFromTmplList(ltmpl,
-                                delimiters = ((' ','\t'), '\n'),
-                                delete_blanks = (True, False))
-
-    This divides text in a similar way that the "awk" program does by default,
-    ie, by ignoring various kinds of whitespace between text fields, but NOT
-    ignoring blank lines.
-
-    3) Any text contained in variable-names is ignored.
-
-    """
-
-    # Make a copy of ltmpl
-    # (The workhorse function "_TableFromTemplate()" makes in-place changes to
-    #  its "ltmpl" argument.  I don't want to modify "ltmpl", so I make a copy
-    #  of it before I invoke "_TableFromTemplate()" on it.)
-
-    output = [ltmpl[i] for i in range(0, len(ltmpl))]
-
-    d = len(delimiters) - 1
-    output = _TableFromTemplate(d, output, delimiters, delete_blanks)
-    return output
-
-
-class TemplateLexer(TtreeShlex):
-    """ This class extends the standard python lexing module, shlex, adding a
-    new member function (ReadTemplate()), which can read in a block of raw text,
-    (halting at an (non-escaped) terminal character), and split the text into
-    alternating blocks of text and variables.  (As far as this lexer is
-    concerned, "variables" are simply tokens preceeded by $ or @ characters,
-    and surrounded by optional curly-brackets {}.)
-
-    """
-
-    def __init__(self,
-                 instream=None,
-                 infile=None,
-                 posix=False):
-        TtreeShlex.__init__(self, instream, infile, posix)
-        self.var_delim = '$@'  # characters which can begin a variable name
-        self.var_open_paren = '{'  # optional parenthesis surround a variable
-        self.var_close_paren = '}'  # optional parenthesis surround a variable
-        self.newline = '\n'
-        self.comment_skip_var = '#'
-
-        #   Which characters belong in words?
-        #
-        # We want to allow these characters:
-        #     ./$@&%^!*~`-_:;?<>[]()
-        # to appear inside the tokens that TtreeShlex.get_token()
-        # retrieves (TtreeShlex.get_token() is used to read class
-        # names, and instance names, and variable names)
-        #
-        # settings.lex.wordchars+='./$@&%^!*~`-_+:;?<>[]' #Allow these chars
-        #
-        # Ommisions:
-        # Note: I left out quotes, whitespace, comment chars ('#'), and escape
-        #       characters ('\\') because they are also dealt with separately.
-        #       Those characters should not overlap with settings.lex.wordchars.
-        #
-        # Enabling unicode support requires that we override this choice
-        # by specifying "lex.wordterminators" instead of "wordchars".
-        #
-        # lex.wordterminators should be the (printable) set inverse of lex.wordchars
-        # I'm not sure which ascii characters are NOT included in the string above
-        # (We need to figure that out, and put them in settings.lex.wordterminators)
-        # To figure that out, uncomment the 8 lines below:
-        #
-        # self.wordterminators=''
-        # for i in range(0,256):
-        #    c = chr(i)
-        #    if c not in self.wordchars:
-        #        self.wordterminators += c
-        #sys.stderr.write('-------- wordterminators = --------\n')
-        # sys.stderr.write(self.wordterminators+'\n')
-        # sys.stderr.write('-----------------------------------\n')
-        #
-        # Here is the result:
-        self.wordterminators = '(){|}' + \
-            self.whitespace + \
-            self.quotes + \
-            self.operators + \
-            self.escape + \
-            self.commenters
-        #  Note:
-        # self.whitespace = ' \t\r\f\n'
-        # self.quotes     = '\'"'
-        # self.escape     = '\\'
-        # self.commenters = '#'
-        #  Note: I do not terminate on these characters: +-=*'"`
-        # because they appear in the names of atom types in many force-fields.
-        # Also * characters are needed for variables containing wildcards
-        # in the name (which will be dealt with later).
-
-        self.source_triggers = set(['include', 'import'])
-        self.source_triggers_x = set(['import'])
-
-    def GetSrcLoc(self):
-        return OSrcLoc(self.infile, self.lineno)
-
-    def ReadTemplate(self,
-                     simplify_output=False,
-                     terminators='}',
-                     other_esc_chars='{',
-                     keep_terminal_char=True):
-        """
-           ReadTemplate() reads a block of text (between terminators)
-        and divides it into variables (tokens following a '$' or '@' character)
-        and raw text.  This is similar to pythons string.Template(),
-        however it reads from streams (files), not strings, and it allows use
-        of more complicated variable names with multiple variable delimiters
-        (eg '$' and '@').
-        This readline()-like member function terminates when reaching a
-        user-specified terminator character character (second argument),
-        or when variable (eg: "$var"$ is encountered).  The result is
-        a list of variable-separated text-blocks (stored in the first
-        argument).   For example, the string:
-        "string with $var1 and $var2 variables.}"  contains:
-                "string with ",
-                $var1,
-                " and ",
-                $var2,
-                " variables.}"
-        This simplifies the final process of rendering
-        (substituting text into) the text blocks later on.
-            Output:
-        This function returns a list of (alternating) blocks of
-        text, and variable names.  Each entry in the list is either:
-        1) a text block:
-               Raw text is copied from the source, verbatim, along with
-               some additional data (filename and line numbers), to
-               help retroactively identify where the text came from
-               (in case a syntax error in the text is discovered later).
-               In this case, the list entry is stored as a list
-               The format (TextBlock) is similar to:
-                  [text_string, ((filenameA,lineBegin), (filenameB,lineEnd))],
-               where the tuples, (filenameA,lineBegin) and (filenameB,lineEnd)
-               denote the source file(s) from which the text was read, and
-               line number at the beginning and ending of the text block.
-               (This information is useful for generating helpful error
-               messages.  Note that the "TtreeShlex" class allows users to
-               combine multiple files transparently into one stream using
-               the "source" (or "sourcehook()") member.  For this reason, it
-               is possible, although unlikely, that the text-block
-               we are reading could span multiple different files.)
-        2) a variable (for example "$var" or "${var}"):
-               In this case, the list entry is stored in the "VarRef" format
-               which is essentialy shown below:
-                  [[var_prefix, var_nptr, var_suffix], (filename,lineno)]
-               where var_prefix and var_suffix are strings containing brackets
-               and other text enclosing the variable name (and may be empty).
-
-       As an example, we consider a file named  "datafile" which
-       contains the text containing 2 text blocks and 1 variable:
-               "some\n text\n before ${var}. Text after\n".
-       ReadTemplate() will read this and return a list with 3 entries:
-             [ ['some\n text\n before', (('datafile', 1), ('datafile', 3))],
-               [['${', 'var', '}'], ('datafile', 3, 3)],
-               ['Text after\n', (('datafile', 3), ('datafile', 4))] ]
-
-        Note that while parsing the text, self.lineno counter is
-        incremented whenever a newline character is encountered.
-        (Also: Unlike shlex.get_token(), this function does not
-        delete commented text, or insert text from other files.)
-
-            Exceptional Cases:
-        Terminator characters are ignored if they are part of a variable
-        reference. (For example, the '}' in "${var}", is used to denote a
-        bracketed variable, and does not cause ReadTemplate() to stop reading)
-           OR if they are part of a two-character escape sequence
-        (for example, '}' in "\}" does not cause terminate parsing).
-        In that case, the text is considered normal text.  (However the
-        '\' character is also stripped out.  It is also stripped out if it
-        preceeds any characters in "other_esc_chars", which is
-        the second argument.  Otherwise it is left in the text block.)
-
-        """
-        #sys.stderr.write('    ReadTemplate('+terminators+') invoked at '+self.error_leader())
-
-        # The main loop of the parser reads only one variable at time.
-        # The following variables keep track of where we are in the template.
-        reading_var = False  # Are we currently reading in the name of a variable?
-
-        prev_char_delim = False  # True iff we just read a var_delim character like '$'
-        # True iff we just read a (non-escaped) esc character '\'
-        escaped_state = False
-        # True iff we are in a region of text where vars should be ignored
-        commented_state = False
-        var_paren_depth = 0  # This is non-zero iff we are inside a
-        # bracketed variable's name for example: "${var}"
-        var_terminators = self.whitespace + self.newline + self.var_delim + '{}'
-
-        tmpl_list = []  # List of alternating tuples of text_blocks and
-        # variable names (see format comment above)
-        # This list will be returned to the caller.
-
-        # sys.stderr.write('report_progress='+str(report_progress))
-
-        prev_filename = self.infile
-        prev_lineno = self.lineno
-        var_prefix = ''
-        var_descr_plist = []
-        var_suffix = ''
-        text_block_plist = []
-
-        done_reading = False
-
-        while not done_reading:
-
-            terminate_text = False
-            terminate_var = False
-            #delete_prior_escape = False
-
-            nextchar = self.read_char()
-
-            #sys.stderr.write('    ReadTemplate() nextchar=\''+nextchar+'\' at '+self.error_leader()+'  esc='+str(escaped_state)+', pvar='+str(prev_char_delim)+', paren='+str(var_paren_depth))
-
-            # Count newlines:
-            if nextchar in self.newline:
-                commented_state = False
-                self.lineno += 1
-
-            elif ((nextchar in self.comment_skip_var) and
-                  (not escaped_state)):
-                commented_state = True
-
-            # Check for end-of-file:
-            if nextchar == '':
-
-                if escaped_state:
-                    raise InputError('Error: in ' + self.error_leader() + '\n\n'
-                                     'No escaped character.')
-                if reading_var:
-                    terminate_var = True
-                else:
-                    terminate_text = True
-
-                done_reading = True
-
-            # --- Now process the character: ---
-
-            # What we do next depends on which "mode" we are in.
-            #  If we are reading a regular text block (reading_var == False),
-            #   then we keep appending characters onto the end of "text_block",
-            #   checking for terminal characters, or variable delimiters.
-            #  If we are reading a variable name (reading_var == True),
-            #   then we append characters to the end of "var_descr_plist[]",
-            #   checking for variable terminator characters, as well as
-            #   parenthesis (some variables are surrounded by parenthesis).
-
-            elif reading_var:
-
-                if nextchar in terminators:
-                    #sys.stdout.write('   ReadTemplate() readmode found terminator.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent terminating
-                        # string prematurely, so delete the '\' character.
-                        #delete_prior_escape = True
-                        if not (nextchar in self.var_close_paren):
-                            del var_descr_plist[-1]
-                            var_descr_plist.append(nextchar)
-
-                    elif not ((var_paren_depth > 0) and (nextchar in self.var_close_paren)):
-                        terminate_var = True
-                        done_reading = True
-
-                if nextchar in self.var_open_paren:  # eg: nextchar == '{'
-                    #sys.stdout.write('   ReadTemplate() readmode found {.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent
-                        # interpreting '{' as a variable prefix
-                        # delete_prior_escape=True # so delete the '\'
-                        # character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        # "${var}" is a valid way to refer to a variable
-                        if prev_char_delim:
-                            var_prefix += nextchar
-                            var_paren_depth = 1
-                        # "${{var}}" is also a valid way to refer to a variable,
-                        # (although strange), but "$va{r}" is not.
-                        # Parenthesis (in bracketed variable names) must
-                        # immediately follow the '$' character (as in "${var}")
-                        elif var_paren_depth > 0:
-                            var_paren_depth += 1
-
-                elif nextchar in self.var_close_paren:
-                    #sys.stdout.write('   ReadTemplate() readmode found }.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent
-                        # interpreting '}' as a variable suffix,
-                        # delete_prior_escape=True  #so skip the '\' character
-                        if (nextchar not in terminators):
-                            del var_descr_plist[-1]
-                            var_descr_plist.append(nextchar)
-                    else:
-                        if var_paren_depth > 0:
-                            var_paren_depth -= 1
-                            if var_paren_depth == 0:
-                                var_suffix = nextchar
-                                terminate_var = True
-
-                elif nextchar in var_terminators:
-                    #sys.stdout.write('   ReadTemplate() readmode found var_terminator \"'+nextchar+'\"\n')
-                    if (escaped_state or (var_paren_depth > 0)):
-                        # In this case, the '\' char was only to prevent
-                        # interpreting nextchar as a variable terminator
-                        # delete_prior_escape = True # so skip the '\'
-                        # character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        terminate_var = True
-
-                elif nextchar in self.var_delim:   # such as '$'
-                    #sys.stdout.write('   ReadTemplate() readmode found var_delim.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent
-                        # interpreting '$' as a new variable name
-                        # delete_prior_escape = True # so skip the '\'
-                        # character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        prev_var_delim = True
-                        # Then we are processing a new variable name
-                        terminate_var = True
-                else:
-                    var_descr_plist.append(nextchar)
-                    prev_char_delim = False
-
-            else:  # begin else clause for "if reading_var:"
-
-                # Then we are reading a text_block
-
-                if nextchar in terminators:
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent terminating
-                        # string prematurely, so delete the '\' character.
-                        #delete_prior_escape = True
-                        del text_block_plist[-1]
-                        text_block_plist.append(nextchar)
-                    elif commented_state:
-                        text_block_plist.append(nextchar)
-                    else:
-                        terminate_text = True
-                        done_reading = True
-
-                elif nextchar in self.var_delim:   # such as '$'
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent
-                        # interpreting '$' as a variable prefix.
-                        # delete_prior_escape=True  #so delete the '\'
-                        # character
-                        del text_block_plist[-1]
-                        text_block_plist.append(nextchar)
-                    elif commented_state:
-                        text_block_plist.append(nextchar)
-                    else:
-                        prev_char_delim = True
-                        reading_var = True
-                        var_paren_depth = 0
-                        terminate_text = True
-                else:
-                    text_block_plist.append(nextchar)
-                    # TO DO: use "list_of_chars.join()" instead of '+='
-                    prev_char_delim = False  # the previous character was not '$'
-
-            # Now deal with "other_esc_chars"
-            # if escaped_state and (nextchar in other_esc_chars):
-
-            if escaped_state and (nextchar in other_esc_chars):
-                if reading_var:
-                    #sys.stdout.write('   ReadTemplate: var_descr_str=\''+''.join(var_descr_plist)+'\'\n')
-                    assert(var_descr_plist[-2] in self.escape)
-                    del var_descr_plist[-2]
-                else:
-                    #sys.stdout.write('   ReadTemplate: text_block=\''+''.join(text_block_plist)+'\'\n')
-                    assert(text_block_plist[-2] in self.escape)
-                    del text_block_plist[-2]
-
-            if terminate_text:
-                #sys.stdout.write('ReadTemplate() appending: ')
-                # sys.stdout.write(text_block)
-
-                # tmpl_list.append( [text_block,
-                #                   ((prev_filename, prev_lineno),
-                #                    (self.infile, self.lineno))] )
-
-                if simplify_output:
-                    tmpl_list.append(''.join(text_block_plist))
-                else:
-                    tmpl_list.append(TextBlock(''.join(text_block_plist),
-                                               OSrcLoc(prev_filename, prev_lineno)))
-                    #, OSrcLoc(self.infile, self.lineno)))
-                if not done_reading:
-                    # The character that ended the text block
-                    # was a variable delimiter (like '$'), in which case
-                    # we should put it (nextchar) in the variable's prefix.
-                    var_prefix = nextchar
-                else:
-                    var_prefix = ''
-                var_descr_plist = []
-                var_suffix = ''
-                prev_filename = self.infile
-                prev_lineno = self.lineno
-                del text_block_plist
-                text_block_plist = []
-                # gc.collect()
-
-            elif terminate_var:
-                # Print an error if we terminated in the middle of
-                # an incomplete variable name:
-                if prev_char_delim:
-                    raise InputError('Error: near ' + self.error_leader() + '\n\n'
-                                     'Null variable name.')
-                if var_paren_depth > 0:
-                    raise InputError('Error: near ' + self.error_leader() + '\n\n'
-                                     'Incomplete bracketed variable name.')
-
-                var_descr_str = ''.join(var_descr_plist)
-
-                # Now check for variable format modifiers,
-                # like python's ".rjust()" and ".ljust()".
-                # If present, then put these in the variable suffix.
-                if ((len(var_descr_plist) > 0) and (var_descr_plist[-1] == ')')):
-                    #i = len(var_descr_plist)-1
-                    # while i >= 0:
-                    #    if var_descr_plist[i] == '(':
-                    #        break
-                    #    i -= 1
-                    i = var_descr_str.rfind('(')
-                    if (((i - 6) >= 0) and
-                        ((var_descr_str[i - 6:i] == '.rjust') or
-                         (var_descr_str[i - 6:i] == '.ljust'))):
-                        var_suffix = ''.join(
-                            var_descr_plist[i - 6:]) + var_suffix
-                        #var_descr_plist = var_descr_plist[:i-6]
-                        var_descr_str = var_descr_str[:i - 6]
-
-                # Process any special characters in the variable name
-                var_descr_str = EscCharStrToChar(var_descr_str)
-
-                # tmpl_list.append( [[var_prefix, var_descr_str, var_suffix],
-                #                   (self.infile, self.lineno)] )
-                if simplify_output:
-                    tmpl_list.append(var_prefix + var_descr_str + var_suffix)
-                else:
-                    tmpl_list.append(VarRef(var_prefix, var_descr_str, var_suffix,
-                                            OSrcLoc(self.infile, self.lineno)))
-
-                # if report_progress:
-                #sys.stderr.write('  parsed variable '+var_prefix+var_descr_str+var_suffix+'\n')
-
-                #sys.stdout.write('ReadTemplate() appending: ')
-                #sys.stderr.write(var_prefix + var_descr_str + var_suffix)
-
-                del var_descr_plist
-                del var_descr_str
-
-                prev_filename = self.infile
-                prev_lineno = self.lineno
-                var_prefix = ''
-                var_descr_plist = []
-                var_suffix = ''
-                # Special case: Variable delimiters like '$'
-                #               terminate the reading of variables,
-                #               but they also signify that a new
-                #               variable is being read.
-                if nextchar in self.var_delim:
-                    # Then we are processing a new variable name
-                    prev_var_delim = True
-                    reading_var = True
-                    var_paren_depth = 0
-                    var_prefix = nextchar
-
-                elif nextchar in self.var_close_paren:
-                    del text_block_plist
-                    text_block_plist = []
-                    # gc.collect()
-                    prev_var_delim = False
-                    reading_var = False
-
-                else:
-                    # Generally, we don't want to initialize the next text block
-                    # with the empty string.  Consider that whatever character
-                    # caused us to stop reading the previous variable and append
-                    # it to the block of text that comes after.
-                    del text_block_plist
-                    text_block_plist = [nextchar]
-                    # gc.collect()
-                    prev_var_delim = False
-                    reading_var = False
-
-            # If we reached the end of the template (and the user requests it),
-            # then the terminal character can be included in the list
-            # of text_blocks to be returned to the caller.
-            if done_reading and keep_terminal_char:
-                #sys.stdout.write('ReadTemplate() appending: \''+nextchar+'\'\n')
-                # Here we create a new text block which contains only the
-                # terminal character (nextchar).
-                # tmpl_list.append( [nextchar,
-                #                   ((self.infile, self.lineno),
-                #                    (self.infile, self.lineno))] )
-                if simplify_output:
-                    tmpl_list.append(nextchar)
-                else:
-                    tmpl_list.append(TextBlock(nextchar,
-                                               OSrcLoc(self.infile, self.lineno)))
-                    #, OSrcLoc(self.infile, self.lineno)))
-
-            if escaped_state:
-                escaped_state = False
-            else:
-                if nextchar in self.escape:
-                    escaped_state = True
-
-        #sys.stderr.write("*** TMPL_LIST0  = ***", tmpl_list)
-        return tmpl_list  # <- return value stored here
-
-    def GetParenExpr(self, prepend_str='', left_paren='(', right_paren=')'):
-        """ GetParenExpr() is useful for reading in strings
-            with nested parenthesis and spaces.
-            This function can read in the entire string:
-
-              .trans(0, 10.0*sin(30), 10.0*cos(30))
-
-            (Because I was too lazy to write this correctly...)
-            Spaces are currently stripped out of the expression.
-            (...unless surrounded by quotes) The string above becomes:
-
-              ".trans(0,10.0*sin(30),10.0*cos(30))"
-
-            Sometimes the caller wants to prepend some text to the beginning
-            of the expression (which may contain parenthesis).  For this
-            reason, an optional first argument ("prepend_str") can be
-            provided.  By default it is empty.
-
-        """
-
-        src_loc_begin = SrcLoc(self.infile, self.lineno)
-        orig_wordterm = self.wordterminators
-        self.wordterminators = self.wordterminators.replace(
-            left_paren, '').replace(right_paren, '')
-
-        token = self.get_token()
-        if ((token == '') or
-                (token == self.eof)):
-            return prepend_str
-
-        expr_str = prepend_str + token
-
-        # if (expr_str.find(left_paren) == -1):
-        #    raise InputError('Error near or before '+self.error_leader()+'\n'
-        #                     'Expected an open-paren (\"'+prepend_str+left_paren+'\") before this point.\n')
-        #    return expr_str
-
-        paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
-        while ((len(expr_str) == 0) or (paren_depth > 0)):
-            token = self.get_token()
-            if ((type(token) is not str) or
-                    (token == '')):
-                raise InputError('Error somewhere between ' +
-                                 self.error_leader(src_loc_begin.infile,
-                                                   src_loc_begin.lineno)
-                                 + 'and ' + self.error_leader() + '\n'
-                                 'Invalid expression: \"' + expr_str[0:760] + '\"')
-            expr_str += token
-            paren_depth = expr_str.count(
-                left_paren) - expr_str.count(right_paren)
-        if (paren_depth != 0):
-            raise InputError('Error somewhere between ' +
-                             self.error_leader(src_loc_begin.infile,
-                                               src_loc_begin.lineno)
-                             + 'and ' + self.error_leader() + '\n'
-                             'Invalid expression: \"' + expr_str[0:760] + '\"')
-        self.wordterminators = orig_wordterm
-        return expr_str
-
-
-if __name__ == '__main__':
-    if len(sys.argv) == 1:
-        lexer = TtreeShlex()
-    else:
-        file = sys.argv[1]
-        lexer = TtreeShlex(open(file), file)
-    while 1:
-        tt = lexer.get_token()
-        if tt:
-            sys.stderr.write("Token: " + repr(tt))
-        else:
-            break
diff --git a/tools/moltemplate/moltemplate/ttree_matrix_stack.py b/tools/moltemplate/moltemplate/ttree_matrix_stack.py
deleted file mode 100644
index ba69cf7de7..0000000000
--- a/tools/moltemplate/moltemplate/ttree_matrix_stack.py
+++ /dev/null
@@ -1,1003 +0,0 @@
-# Author: Andrew Jewett (jewett.aij@gmail.com)
-#         http://www.moltemplate.org
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-import random, math
-from collections import deque
-from array import array
-
-#try:
-#    from StringIO import StringIO
-#except ImportError:
-#    from io import StringIO
-
-try:
-    from .ttree_lex import InputError, ErrorLeader, OSrcLoc
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree_lex import InputError, ErrorLeader, OSrcLoc
-
-
-
-def MultMat(dest, A, B):
-    """ Multiply two matrices together. Store result in "dest".
-
-    """
-    I = len(A)
-    J = len(B[0])
-    K = len(B)  # or len(A[0])
-    for i in range(0, I):
-        for j in range(0, J):
-            dest[i][j] = 0.0
-            for k in range(0, K):
-                dest[i][j] += A[i][k] * B[k][j]
-
-def Transpose(M):
-    return [ [M[j][i] for j in range(0, len(M))]
-             for i in range(0, len(M[0])) ]
-
-
-def TransposeInPlace(M):
-    N = len(M)
-    for i in range(0, N):
-        for j in range(0, i):
-            M_ij = M[i][j]
-            M_ji = M[j][i]
-            M[i][j] = M_ji
-            M[j][i] = M_ij
-            
-
-
-def MatToStr(M):
-    strs = []
-    for i in range(0, len(M)):
-        for j in range(0, len(M[i])):
-            strs.append(str(M[i][j]) + ' ')
-        strs.append('\n')
-    return(''.join(strs))
-
-
-def LinTransform(dest, M, x):
-    """ Multiply matrix M by 1-dimensioal array (vector) "x" (from the right).
-        Store result in 1-dimensional array "dest".
-        In this function, wetreat "x" and "dest" as a column vectors.
-        (Not row vectors.)
-
-    """
-    I = len(M)
-    J = len(x)
-    for i in range(0, I):
-        dest[i] = 0.0
-        for j in range(0, J):
-            dest[i] += M[i][j] * x[j]
-
-
-def AffineTransform(dest, M, x):
-    """ This function performs an affine transformation on vector "x".
-        Multiply 3-dimensional vector "x" by first three columns of 3x4
-        matrix M.  Add to this the final column of M.  Store result in "dest":
-    dest[0] = M[0][0]*x[0] + M[0][1]*x[1] + M[0][2]*x[2]  +  M[0][3]
-    dest[1] = M[1][0]*x[0] + M[1][1]*x[1] + M[1][2]*x[2]  +  M[1][3]
-    dest[2] = M[2][0]*x[0] + M[2][1]*x[1] + M[2][2]*x[2]  +  M[2][3]
-
-    """
-    D = len(M)
-    #assert(len(M[0]) == D+1)
-    for i in range(0, D):
-        dest[i] = 0.0
-        for j in range(0, D):
-            dest[i] += M[i][j] * x[j]
-        dest[i] += M[i][D]  # (translation offset stored in final column)
-
-
-def AffineCompose(dest, M2, M1):
-    """
-    Multiplication for pairs of 3x4 matrices is technically undefined.
-    However what we want to do is compose two affine transformations: M1 and M2
-
-    3x4 matrices are used to define rotations/translations
-    x' = M[0][0]*x + M[0][1]*y + M[0][2]*z + M[0][3]
-    y' = M[1][0]*x + M[1][1]*y + M[1][2]*z + M[1][3]
-    z' = M[2][0]*x + M[2][1]*y + M[2][2]*z + M[2][3]
-
-    We want to create a new 3x4 matrix representing an affine transformation
-    (M2 M1), defined so that when (M2 M1) is applied to vector x, the result is
-    M2 (M1 x).  In other words:
-        first, affine transformation M1 is applied to to x
-         then, affine transformation M2 is applied to (M1 x)
-
-    """
-
-    D = len(M1)
-    #assert(len(M1[0]) == D+1)
-    #assert(len(M2[0]) == D+1)
-    for i in range(0, D):
-        dest[i][D] = 0.0
-        for j in range(0, D + 1):
-            dest[i][j] = 0.0
-            for k in range(0, D):
-                dest[i][j] += M2[i][k] * M1[k][j]
-        dest[i][D] += M2[i][D]
-
-
-def CopyMat(dest, source):
-    for i in range(0, len(source)):
-        for j in range(0, len(source[i])):
-            dest[i][j] = source[i][j]
-
-
-class AffineStack(object):
-    """
-    This class defines a matrix stack used to define compositions of affine
-    transformations of 3 dimensional coordinates (rotation and translation).
-    Affine transformations are represented using 3x4 matrices.
-    (Coordinates of atoms are thought of as column vectors: [[x],[y],[z]],
-     although they are represented internally in the more ordinary way [x,y,z].
-     To aplly an affine transformation to a vector, multiply the vector
-     by the matrix, from the left-hand side, as explained in the comments for:
-     AffineTransform(dest, M, x)
-    Note: The last column of the 3x4 matrix stores a translational offset.
-          This bears similarity with the original OpenGL matrix stack
-          http://content.gpwiki.org/index.php/OpenGL:Tutorials:Theory
-    (OpenGL uses 4x4 matrices.  We don't need the final row of these matrices,
-     because in OpenGL, these rows are used for perspective transformations.)
-   http://en.wikipedia.org/wiki/Homogeneous_coordinates#Use_in_computer_graphics
-
-    """
-
-    def __init__(self):
-        self.stack = None
-        self.M = None
-        self._tmp = None
-        self.Clear()
-
-    def Clear(self):
-        self.stack = deque([])
-        self.M = [[1.0, 0.0, 0.0, 0.0],
-                  [0.0, 1.0, 0.0, 0.0],
-                  [0.0, 0.0, 1.0, 0.0]]  # (identity, initially)
-        self._tmp = [[1.0, 0.0, 0.0, 0.0],
-                     [0.0, 1.0, 0.0, 0.0],
-                     [0.0, 0.0, 1.0, 0.0]]
-
-    def PushRight(self, M):
-        # Push a copy of matrix self.M onto the stack
-        #  We make no distinction between "right" and "left" here.
-        #  All transformations are pushed onto the stack in the same way.
-        #  (The "right" and "left" refer to whether the matrix is multiplied
-        #   on the right of left hand side.  Because not all matrices need be
-        #   invertible, we require that matrices be popped from the stack
-        #   in the reverse order they were pushed.  This prevents the ability
-        #   to push and pop matrices to either end of the stack in an arbitrary
-        #   order (like append(), appendleft(), pop(), popleft()).)
-        self.stack.append([[self.M[i][j] for j in range(0, len(self.M[i]))]
-                           for i in range(0, len(self.M))])
-        #  The "Right" and "Left" refer to whether the new matrix is multiplied
-        #  on the right or left side of the culmulatie matrix product.
-        # Afterwards, self._tmp = self.M * M
-        AffineCompose(self._tmp, self.M, M)
-
-        # sys.stderr.write('DEBUG: PushLeft()\n' +
-        #                 MatToStr(self._tmp) + '\n  =  \n' +
-        #                 MatToStr(M) +  '\n  *  \n' +
-        #                 MatToStr(self.M) + '\n')
-
-        CopyMat(self.M, self._tmp)          # Copy self._tmp into self.M
-
-    def PushLeft(self, M):
-        # Push a copy of matrix self.M onto the stack
-        #  We make no distinction between right and left here.
-        #  All transformations are pushed onto the stack in the same way.
-        #  (The "right" and "left" refer to whether the matrix is multiplied
-        #   on the right of left hand side.  Because not all matrices need be
-        #   invertible, we require that matrices be popped from the stack
-        #   in the reverse order they were pushed.  This prevents the ability
-        #   to push and pop matrices to either end of the stack in an arbitrary
-        #   order (like append(), appendleft(), pop(), popleft()).)
-        self.stack.append([[self.M[i][j] for j in range(0, len(self.M[i]))]
-                           for i in range(0, len(self.M))])
-        #  The "Right" and "Left" refer to whether the new matrix is multiplied
-        #  on the right or left side of the culmulatie matrix product.
-        # Afterwards, self._tmp = M * self.M
-        AffineCompose(self._tmp, M, self.M)
-
-        # sys.stderr.write('DEBUG: PushLeft()\n' +
-        #                 MatToStr(self._tmp) + '\n  =  \n' +
-        #                 MatToStr(M) +  '\n  *  \n' +
-        #                 MatToStr(self.M) + '\n')
-
-        CopyMat(self.M, self._tmp)          # Copy self.tmp into self.M
-
-    def Pop(self):
-        CopyMat(self.M, self.stack.pop())
-        #  (No need to return a matrix,"self.M",after popping.
-        #   The caller can directly access self.M later.)
-        # return self.M
-
-    def PopRight(self):
-        self.Pop()
-
-    def PopLeft(self):
-        self.Pop()
-
-    def PushCommandsRight(self,
-                          text,  # text containing affine transformation commands
-                          # The next two arguments are optional:
-                          src_loc=OSrcLoc(),   # for debugging
-                          xcm=None):  # position of center of object
-        """Generate affine transformation matrices from simple text commands
-           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
-            Chains of "rotcm", "movecm", "rot", and "move" commands
-            can also be strung together:
-               \"rotcm(90,0,0,1).move(0,5.0,0)\"
-           Commands ending in \"cm\" are carried out relative to center-of-mass
-           (average position) of the object, and consequently require
-           an additional argument (\"xcm\").
-
-           """
-        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm))
-
-    def PushCommandsLeft(self,
-                         text,  # text containing affine transformation commands
-                         # The next two arguments are optional:
-                         src_loc=OSrcLoc(),   # for debugging
-                         xcm=None):  # position of center of object
-        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm))
-
-    def __len__(self):
-        return 1 + len(self.stack)
-
-    @staticmethod
-    def CommandsToMatrix(text,  # text containing affine transformation commands
-                         src_loc=OSrcLoc(),   # for debugging
-                         xcm=None):  # position of center of object
-        Mdest = [[1.0, 0.0, 0.0, 0.0], [
-            0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-        M = [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-        Mtmp = [[1.0, 0.0, 0.0, 0.0], [
-            0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-
-        transform_commands = text.split(').')
-        for transform_str in transform_commands:
-            if transform_str.find('move(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[5:i_paren_close].split(',')
-                if (len(args) != 3):
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires 3 numerical arguments.')
-                M = [[1.0, 0.0, 0.0, float(args[0])],
-                     [0.0, 1.0, 0.0, float(args[1])],
-                     [0.0, 0.0, 1.0, float(args[2])]]
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-            # if transform_str.find('movecm(') == 0:
-            # #     assert(xcm != None)
-            #    i_paren_close = transform_str.find(')')
-            #    if i_paren_close == -1:
-            #        i_paren_close = len(transform_str)
-            #    args = transform_str[8:i_paren_close].split(',')
-            #    if (len(args) != 3):
-            #        raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            #                         '       Invalid command: \"'+transform_str+'\"\n'
-            #                         '       This command requires 3 numerical arguments.')
-            #    M = [[1.0, 0.0, 0.0, float(args[0])-(xcm[0])],
-            #         [0.0, 1.0, 0.0, float(args[1])-(xcm[1])],
-            #         [0.0, 0.0, 1.0, float(args[2])-(xcm[2])]]
-            #    AffineCompose(Mtmp, M, Mdest)
-            #    CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('move_rand(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[10:i_paren_close].split(',')
-
-                seed = 1
-                if len(args) in (2,4,7):
-                    seed = int(args[0])
-                random.seed(seed)
-                if len(args) == 1:
-                    sigma = float(args[1])
-                    x = random.gauss(0.0, sigma)
-                    y = random.gauss(0.0, sigma)
-                    z = random.gauss(0.0, sigma)
-                elif len(args) == 2:
-                    # seed = int(args[0])  this was already handled above
-                    sigma = float(args[1])
-                    x = random.gauss(0.0, sigma)
-                    y = random.gauss(0.0, sigma)
-                    z = random.gauss(0.0, sigma)
-                elif len(args) == 3:
-                    x = random.gauss(0.0, float(args[0]))
-                    y = random.gauss(0.0, float(args[1]))
-                    z = random.gauss(0.0, float(args[2]))
-                elif len(args) == 4:
-                    # seed = int(args[0])   this was already handled above
-                    x = random.gauss(0.0, float(args[1]))
-                    y = random.gauss(0.0, float(args[2]))
-                    z = random.gauss(0.0, float(args[3]))
-                elif len(args) == 6:
-                    x_min = float(args[0])
-                    x_max = float(args[1])
-                    y_min = float(args[2])
-                    y_max = float(args[3])
-                    z_min = float(args[4])
-                    z_max = float(args[5])
-                    x = x_min + (x_max - x_min)*(random.random()-0.5)
-                    y = y_min + (y_max - y_min)*(random.random()-0.5)
-                    z = z_min + (z_max - z_min)*(random.random()-0.5)
-                        
-                elif len(args) == 7:
-                    # seed = int(args[0])  this was already handled above
-                    x_min = float(args[1])
-                    x_max = float(args[2])
-                    y_min = float(args[3])
-                    y_max = float(args[4])
-                    z_min = float(args[5])
-                    z_max = float(args[6])
-                    x = x_min + (x_max - x_min)*(random.random()-0.5)
-                    y = y_min + (y_max - y_min)*(random.random()-0.5)
-                    z = z_min + (z_max - z_min)*(random.random()-0.5)
-                else:
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 1, 2, 3, 4, 6 or 7 numerical arguments.  Either:\n'
-                                     '           move_rand(gauss_sigma) or\n'
-                                     '           move_rand(seed, gauss_sigma) or\n'
-                                     '           move_rand(gauss_sigma_x, gauss_sigma_y, gauss_sigma_z) or\n'
-                                     '           move_rand(seed, gauss_sigma_x, gauss_sigma_y, gauss_sigma_z) or\n'
-                                     '           move_rand(x_min, x_max, y_min, y_max, z_min, z_max) or\n'
-                                     '           move_rand(seed, x_min, x_max, y_min, y_max, z_min, z_max)\n')
-
-                M = [[1.0, 0.0, 0.0, x],
-                     [0.0, 1.0, 0.0, y],
-                     [0.0, 0.0, 1.0, z]]
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('rot(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[4:i_paren_close].split(',')
-                center_v = None
-                if (len(args) == 7):
-                    center_v = [float(args[4]), float(args[5]), float(args[6])]
-                elif (len(args) != 4):
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 4 or 7 numerical arguments.  Either:\n'
-                                     '           rot(angle, axisX, axisY, axiZ)  or \n'
-                                     '           rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
-                M[0][3] = 0.0  # RotMatAXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0  # The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                RotMatAXYZ(M,
-                           float(args[0]) * math.pi / 180.0,
-                           float(args[1]),
-                           float(args[2]),
-                           float(args[3]))
-                if (center_v == None):
-                    AffineCompose(Mtmp, M, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                else:
-                    # Move "center_v" to the origin
-                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
-                                      [0.0, 1.0, 0.0, -center_v[1]],
-                                      [0.0, 0.0, 1.0, -center_v[2]]]
-                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                    # Rotate the coordinates (relative to the origin)
-                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
-                    CopyMat(Mdest, Mtmp)
-                    # Move the origin back to center_v
-                    moveCentBack = [[1.0, 0.0, 0.0, center_v[0]],
-                                    [0.0, 1.0, 0.0, center_v[1]],
-                                    [0.0, 0.0, 1.0, center_v[2]]]
-                    AffineCompose(Mtmp, moveCentBack, Mdest)
-                    CopyMat(Mdest, Mtmp)
-
-            elif ((transform_str.find('quat(') == 0) or
-                  (transform_str.find('quatT(') == 0)):
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[5:i_paren_close].split(',')
-                center_v = None
-                if (len(args) == 7):
-                    center_v = [float(args[4]), float(args[5]), float(args[6])]
-                elif (len(args) != 4):
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 4 or 7 numerical arguments.  Either:\n'
-                                     '           rot(angle, axisX, axisY, axiZ)  or \n'
-                                     '           rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
-                M[0][3] = 0.0  # RotMatAXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0  # The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                q = (float(args[0]),
-                     float(args[1]),
-                     float(args[2]),
-                     float(args[3]))
-                Quaternion2Matrix(q, M)
-                if (transform_str.find('quatT(') == 0):
-                    TransposeInPlace(M)
-                if (center_v == None):
-                    AffineCompose(Mtmp, M, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                else:
-                    # Move "center_v" to the origin
-                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
-                                      [0.0, 1.0, 0.0, -center_v[1]],
-                                      [0.0, 0.0, 1.0, -center_v[2]]]
-                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                    # Rotate the coordinates (relative to the origin)
-                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
-                    CopyMat(Mdest, Mtmp)
-                    # Move the origin back to center_v
-                    moveCentBack = [[1.0, 0.0, 0.0, center_v[0]],
-                                    [0.0, 1.0, 0.0, center_v[1]],
-                                    [0.0, 0.0, 1.0, center_v[2]]]
-                    AffineCompose(Mtmp, moveCentBack, Mdest)
-                    CopyMat(Mdest, Mtmp)
-
-            # # elif transform_str.find('rotcm(') == 0:
-            # #     assert(xcm != None)
-            # #     i_paren_close = transform_str.find(')')
-            # #     if i_paren_close == -1:
-            # #         i_paren_close = len(transform_str)
-            # #     args = transform_str[6:i_paren_close].split(',')
-            # #     if (len(args) != 4):
-            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            # #                          '       Invalid command: \"'+transform_str+'\"\n'
-            # #                          '       This command requires 4 numerical arguments.')
-            # #
-            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
-            # #                     [0.0, 1.0, 0.0, -xcm[1]],
-            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     M[0][3] = 0.0#RotMatAXYZ() only modifies 3x3 submatrix of M
-            # #     M[1][3] = 0.0#The remaining final column must be zeroed by hand
-            # #     M[2][3] = 0.0
-            # #     RotMatAXYZ(M,
-            # #                float(args[0])*math.pi/180.0,
-            # #                float(args[1]),
-            # #                float(args[2]),
-            # #                float(args[3]))
-            # #     AffineCompose(Mtmp, M, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
-            # #                   [0.0, 1.0, 0.0, xcm[1]],
-            # #                   [0.0, 0.0, 1.0, xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('rot_rand(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[9:i_paren_close].split(',')
-
-                seed = 1
-                if len(args) in (2,6):
-                    seed = int(args[0])
-                random.seed(seed)
-                raxis = [0.0, 0.0, 0.0]
-                if len(args) < 5:
-                    # choose a random rotation axis
-                    raxis_len = 0.0
-                    while (not ((0.01<raxis_len) and (raxis_len <= 1.0))):
-                        raxis = [-1+2.0*(random.random()-0.5) for d in range(0,3)]
-                        raxis_len = math.sqrt(raxis[0]**2 + raxis[1]**2 + raxis[2]**2)
-                    for d in range(0,3):
-                        raxis[d] /= raxis_len
-                if len(args) == 0:
-                    angle_min = angle_max = 2*math.pi
-                elif len(args) == 1:
-                    angle_min = 0.0
-                    angle_max = float(args[0]) * math.pi / 180.0,
-                elif len(args) == 5:
-                    angle_min = float(args[0])
-                    angle_max = float(args[1])
-                    raxis[0]  = float(args[2])
-                    raxis[1]  = float(args[3])
-                    raxis[2]  = float(args[4])
-                elif len(args) == 6:
-                    seed      = int(args[0])
-                    angle_min = float(args[1])
-                    angle_max = float(args[2])
-                    raxis[0]  = float(args[3])
-                    raxis[1]  = float(args[4])
-                    raxis[2]  = float(args[5])
-                else:
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 0, 1, 2, 5 or 6 numerical arguments. Either:\n'
-                                     '           rot_rand()  or \n'
-                                     '           rot_rand(delta_angle)  or \n'
-                                     '           rot_rand(seed, delta_angle)  or \n'
-                                     '           rot_rand(angle_min, angle_max, axisX, axisY, axiZ) or\n'
-                                     '           rot_rand(seed, angle_min, angle_max, axisX, axisY, axiZ)')
-
-                angle = angle_min + (angle_max - angle_min)*(random.random() - 0.5)
-
-                M[0][3] = 0.0  # RotMatAXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0  # The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                RotMatAXYZ(M,
-                           angle,
-                           raxis[0], raxis[1], raxis[2])
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-
-            elif transform_str.find('rotvv(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[6:i_paren_close].split(',')
-                center_v = None
-                if (len(args) == 9):
-                    center_v = [float(args[6]), float(args[7]), float(args[8])]
-                elif (len(args) != 6):
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 6 or 9 numerical arguments.  Either:\n'
-                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew)  or \n'
-                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew,centerX,centerY,centerZ)')
-                M[0][3] = 0.0  # RotMatXYZXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0  # The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                RotMatXYZXYZ(M,
-                             float(args[0]),
-                             float(args[1]),
-                             float(args[2]),
-                             float(args[3]),
-                             float(args[4]),
-                             float(args[5]))
-                if (center_v == None):
-                    AffineCompose(Mtmp, M, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                else:
-                    # Move "center_v" to the origin
-                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
-                                      [0.0, 1.0, 0.0, -center_v[1]],
-                                      [0.0, 0.0, 1.0, -center_v[2]]]
-                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                    # Rotate the coordinates (relative to the origin)
-                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
-                    CopyMat(Mdest, Mtmp)
-                    # Move the origin back to center_v
-                    moveCentBack = [[1.0, 0.0, 0.0, center_v[0]],
-                                    [0.0, 1.0, 0.0, center_v[1]],
-                                    [0.0, 0.0, 1.0, center_v[2]]]
-                    AffineCompose(Mtmp, moveCentBack, Mdest)
-                    CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('scale(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[6:i_paren_close].split(',')
-
-                if (len(args) == 1):
-                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
-                    center_v = [0.0, 0.0, 0.0]
-                elif (len(args) == 3):
-                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
-                    center_v = [0.0, 0.0, 0.0]
-                elif (len(args) == 4):
-                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
-                    center_v = [float(args[1]), float(args[2]), float(args[3])]
-                elif (len(args) == 6):
-                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
-                    center_v = [float(args[3]), float(args[4]), float(args[5])]
-                else:
-                    raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                     '       Invalid command: \"' + transform_str + '\"\n'
-                                     '       This command requires either 1, 3, 4, or 6 numerical arguments. Either:\n'
-                                     '           scale(ratio), or \n'
-                                     '           scale(ratioX, ratioY, ratioZ),\n'
-                                     '           scale(ratio, centerX, centerY, centerZ), or\n'
-                                     '           scale(ratioX, ratioY, ratioZ, centerX, centerY, centerZ)')
-
-                ScaleMat(M, scale_v)
-
-                # Now worry about translation:
-                for d in range(0, 3):
-                    M[d][3] = center_v[d] * (1.0 - scale_v[d])
-
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-            # # elif transform_str.find('scalecm(') == 0:
-            # #     assert(xcm != None)
-            # #     i_paren_close = transform_str.find(')')
-            # #     if i_paren_close == -1:
-            # #         i_paren_close = len(transform_str)
-            # #     args = transform_str[8:i_paren_close].split(',')
-            # #
-            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
-            # #                     [0.0, 1.0, 0.0, -xcm[1]],
-            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #
-            # #     M[0][3] = 0.0 #ScaleMat() only modifies 3x3 submatrix of M
-            # #     M[1][3] = 0.0 #The remaining final column must be zeroed by hand
-            # #     M[2][3] = 0.0
-            # #     if (len(args) == 1):
-            # #         ScaleMat(M, args[0])
-            # #     elif (len(args) == 3):
-            # #         ScaleMat(M, args)
-            # #     else:
-            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            # #                          '       Invalid command: \"'+transform_str+'\"\n'
-            # #                          '       This command requires either 1 or 3 numerical arguments.')
-            # #
-            # #     AffineCompose(Mtmp, M, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
-            # #                   [0.0, 1.0, 0.0, xcm[1]],
-            # #                   [0.0, 0.0, 1.0, xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-
-            #elif transform_str.find('read_xyz(') == 0:
-            #    i_paren_close = transform_str.find(')')
-            #    if i_paren_close == -1:
-            #        i_paren_close = len(transform_str)
-            #    args = transform_str[4:i_paren_close].split(',')
-            #    if (len(args) != 1):
-            #        raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-            #                         '       Invalid command: \"' + transform_str + '\"\n'
-            #                         '       This command expects the name of a file in XYZ format.\n')
-            #    file_name = args[0]
-            #    if (not file_name in coord_files):
-            #        f = open(file_name, 'r')
-            #        f.close()
-            #        f.readline() # skip the first 2 lines
-            #        f.readline() # of an .xyz file (header)
-            #        for line in f:
-            #            tokens = line.split()
-            #            if (len(tokens) != 3) and (len(tokens) != 0):
-            #                raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-            #                                 '       Invalid command: \"' + transform_str + '\"\n'
-            #                                 '       This command expects the name of a file in XYZ format.\n')
-            #            crds.append((float(tokens[0]),
-            #                         float(tokens[1]),
-            #                         float(tokens[2]))
-            #        self.coord_files[file_name] = crds
-            #    else:
-            #        crds = self.coord_files[file_name]
-
-            else:
-                raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
-                                 '       Unknown transformation command: \"' + transform_str + '\"\n')
-
-        return Mdest
-
-
-class MultiAffineStack(object):
-
-    def __init__(self, which_stack=None):
-        self.tot_stack = None
-        self.stack_lookup = None
-        self.stack_keys = None
-        self.stacks = None
-        self.M = None
-        self.error_if_substack_empty = False
-        self.coord_files = {}
-        self.Clear()
-
-    def Clear(self):
-        self.tot_stack = AffineStack()
-        self.stack_lookup = {}
-        self.stack_keys = deque([])
-        self.stacks = deque([])
-        self.M = self.tot_stack.M
-        self.error_if_substack_empty = False
-        self.coord_files = {}
-
-    def _Update(self):
-        self.tot_stack.Clear()
-        self.M = self.tot_stack.M
-        assert(len(self.stacks) > 0)
-        for stack in self.stacks:
-            self.tot_stack.PushRight(stack.M)
-
-    def PushStack(self, which_stack):
-        stack = AffineStack()
-        self.stack_keys.append(which_stack)
-        self.stack_lookup[which_stack] = stack
-        self.stacks.append(stack)
-        self.tot_stack.PushRight(stack.M)
-
-    def PopStack(self):
-        assert(len(self.stacks) > 0)
-        self.tot_stack.PopRight()
-        which_stack = self.stack_keys.pop()
-        del self.stack_lookup[which_stack]
-        self.stacks.pop()
-
-    def Push(self, M, which_stack=None, right_not_left=True):
-        if len(self.stacks) == 0:
-            self.PushStack(which_stack)
-        if which_stack == None:
-            stack = self.stacks[-1]
-            if right_not_left:
-                # This should copy the matrix M into stack.M
-                stack.PushRight(M)
-            else:
-                stack.PushLeft(M)
-        else:
-            stack = self.stack_lookup[which_stack]
-            if right_not_left:
-                stack.PushRight(M)
-            else:
-                stack.PushLeft(M)
-        if stack == self.stacks[-1]:
-            self.tot_stack.PopRight()  # Replace the last matrix on self.tot_stack
-            # Note: Always use tot_stack.PopRight (even if
-            # right_not_left=False)
-            self.tot_stack.PushRight(stack.M)  # with the the updated version.
-            # Note: We could call self._Update(M) here, but that is slower.
-        else:
-            self._Update()
-
-    def PushRight(self, M, which_stack=None):
-        self.Push(M, which_stack, right_not_left=True)
-
-    def PushLeft(self, M, which_stack=None):
-        self.Push(M, which_stack, right_not_left=False)
-
-    def PushCommandsRight(self,
-                          text,  # text containing affine transformation commands
-                          # The next two arguments are optional:
-                          src_loc=OSrcLoc(),   # for debugging
-                          xcm=None,
-                          which_stack=None):  # position of center of object
-        """Generate affine transformation matrices from simple text commands
-           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
-            Chains of "rotcm", "movecm", "rot", and "move" commands
-            can also be strung together:
-               \"rotcm(90,0,0,1).move(0,5.0,0)\"
-           Commands ending in \"cm\" are carried out relative to center-of-mass
-           (average position) of the object, and consequently require
-           an additional argument (\"xcm\").
-
-           """
-        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm),
-                       which_stack)
-
-    def PushCommandsLeft(self,
-                         text,  # text containing affine transformation commands
-                         # The next two arguments are optional:
-                         src_loc=OSrcLoc(),   # for debugging
-                         xcm=None,            # position of center of object
-                         which_stack=None):
-        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm),
-                      which_stack)
-
-    def Pop(self, which_stack=None, right_not_left=True):
-        #empty_stack_error = False
-
-        if which_stack == None:
-            stack = self.stacks[-1]
-            if len(stack) >= 1:
-                if right_not_left:
-                    stack.PopRight()
-                else:
-                    stack.PopLeft()
-                # Note: We could call self._Update(M) here, but that is slower
-                self.tot_stack.PopRight()  # Replace the last matrix on self.tot_stack
-                # Note: Always use tot_stack.PopRight (even if
-                # right_not_left=False)
-                # with the the updated version.
-                self.tot_stack.PushRight(stack.M)
-            else:
-                assert(False)
-            # OPTIONAL CODE BELOW AUTOMATICALLY INVOKES self.PopStack() WHEN
-            # THE stacks[-1].stack IS EMPTY.  PROBABLY DOES NOT WORK.  IGNORE
-            #    if (not self.error_if_substack_empty):
-            #        if right_not_left:
-            #            assert(len(self.stacks) > 0)
-            #            self.PopStack()
-            #        else:
-            #            assert(False)
-            #    else:
-            #        empty_stack_error = True
-
-        else:
-            stack = self.stack_lookup[which_stack]
-            if len(stack) > 1:
-                if right_not_left:
-                    stack.PopRight()
-                else:
-                    stack.PopLeft()
-                self._Update()
-            else:
-                assert(False)
-                #empty_stack_error = True
-
-    def PopRight(self, which_stack=None):
-        self.Pop(which_stack, right_not_left=True)
-
-    def PopLeft(self, which_stack=None):
-        self.Pop(which_stack, right_not_left=True)
-
-
-def ScaleMat(dest, scale):
-    for i in range(0, len(dest)):
-        for j in range(0, len(dest[i])):
-            dest[i][j] = 0.0
-    if ((type(scale) is float) or (type(scale) is int)):
-        for i in range(0, len(dest)):
-            dest[i][i] = scale
-    else:
-        for i in range(0, len(dest)):
-            dest[i][i] = scale[i]
-
-
-def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z):
-
-    r = math.sqrt(axis_x * axis_x + axis_y * axis_y + axis_z * axis_z)
-
-    X = 1.0
-    Y = 0.0
-    Z = 0.0
-    if r > 0.0:  # check for non-sensical input
-        X = axis_x / r
-        Y = axis_y / r
-        Z = axis_z / r
-    else:
-        angle = 0.0
-
-    # angle *= math.pi/180.0 # "angle" is assumed to be in degrees
-    #    on second thought, let the caller worry about angle units.
-    c = math.cos(angle)
-    s = math.sin(angle)
-
-    dest[0][0] = X * X * (1 - c) + c
-    dest[1][1] = Y * Y * (1 - c) + c
-    dest[2][2] = Z * Z * (1 - c) + c
-
-    dest[0][1] = X * Y * (1 - c) - Z * s
-    dest[0][2] = X * Z * (1 - c) + Y * s
-
-    dest[1][0] = Y * X * (1 - c) + Z * s
-    dest[2][0] = Z * X * (1 - c) - Y * s
-
-    dest[1][2] = Y * Z * (1 - c) - X * s
-    dest[2][1] = Z * Y * (1 - c) + X * s
-
-    #   formula from these sources:
-    # http://inside.mines.edu/~gmurray/ArbitraryAxisRotation/
-    # also check
-    # http://www.manpagez.com/man/3/glRotate/
-    #   some pdb test commands:
-    # from lttree_matrixstack import *
-    # r = [[1.0,0.0,0.0], [0.0,1.0,0.0], [0.0,0.0,1.0]]
-    # RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0)
-
-
-def Quaternion2Matrix(q, M):
-    "convert a quaternion (q) to a 3x3 rotation matrix (M)"""
-
-    M[0][0] =  (q[0]*q[0])-(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3])
-    M[1][1] = -(q[0]*q[0])+(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3])
-    M[2][2] = -(q[0]*q[0])-(q[1]*q[1])+(q[2]*q[2])+(q[3]*q[3])
-    M[0][1] = 2*(q[0]*q[1] - q[2]*q[3]);
-    M[1][0] = 2*(q[0]*q[1] + q[2]*q[3]);
-    M[1][2] = 2*(q[1]*q[2] - q[0]*q[3]);
-    M[2][1] = 2*(q[1]*q[2] + q[0]*q[3]);
-    M[0][2] = 2*(q[0]*q[2] + q[1]*q[3]);
-    M[2][0] = 2*(q[0]*q[2] - q[1]*q[3]);
-
-
-
-def Matrix2Quaternion(M, q):
-    """convert a 3x3 rotation matrix (M) to a quaternion (q)
-       http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToQuaternion/
-    """
-    tr = M[0][0] + M[1][1] + M[2][2]
-    if tr > 0:
-        S = math.sqrt(tr+1.0) * 2                        # S=4*qw 
-        qw = 0.25 * S
-        qx = (M[2][1] - M[1][2]) / S
-        qy = (M[0][2] - M[2][0]) / S
-        qz = (M[1][0] - M[0][1]) / S
-    elif (M[0][0] > M[1][1]) and (M[0][0] > M[2][2]):
-        S = math.sqrt(1.0 + M[0][0] - M[1][1] - M[2][2]) * 2   # S=4*qx 
-        qw = (M[2][1] - M[1][2]) / S
-        qx = 0.25 * S
-        qy = (M[0][1] + M[1][0]) / S
-        qz = (M[0][2] + M[2][0]) / S
-    elif (M[1][1] > M[2][2]):
-        S = math.sqrt(1.0 + M[1][1] - M[0][0] - M[2][2]) * 2   # S=4*qy
-        qw = (M[0][2] - M[2][0]) / S
-        qx = (M[0][1] + M[1][0]) / S
-        qy = 0.25 * S
-        qz = (M[1][2] + M[2][1]) / S
-    else:
-        S = math.sqrt(1.0 + M[2][2] - M[0][0] - M[1][1]) * 2   # S=4*qz
-        qw = (M[1][0] - M[0][1]) / S
-        qx = (M[0][2] + M[2][0]) / S
-        qy = (M[1][2] + M[2][1]) / S
-        qz = 0.25 * S
-    q[0] = qw
-    q[1] = qx
-    q[2] = qy
-    q[3] = qz
-
-
-def MultQuat(dest, q1, q2):
-    """ multiply 2 quaternions and store the result in "qdest"
-      (q1[0] + i*q1[1] + j*q1[2] + k*q1[3])
-       *
-      (q2[0] + i*q2[1] + j*q3[2] + k*q3[3])
-    https://en.wikipedia.org/wiki/Quaternion#Hamilton_product
-    """
-    dest[0] = q1[0]*q2[0] - q1[1]*q2[1] - q1[2]*q2[2] - q1[3]*q2[3]
-    dest[1] = q1[0]*q2[1] + q1[1]*q2[0] + q1[2]*q2[3] - q1[3]*q2[2]
-    dest[2] = q1[0]*q2[2] - q1[1]*q2[3] + q1[2]*q2[0] + q1[3]*q2[1]
-    dest[3] = q1[0]*q2[3] + q1[1]*q2[2] - q1[2]*q2[1] + q1[3]*q2[0]
-
-
-
-def CrossProd(dest, A, B):
-    dest[0] = (A[1] * B[2] - B[1] * A[2])
-    dest[1] = (A[2] * B[0] - B[2] * A[0])
-    dest[2] = (A[0] * B[1] - B[0] * A[1])
-
-
-def DotProd(A, B):
-    c = 0.0
-    for d in range(0, len(A)):
-        c += A[d] * B[d]
-    return c
-
-
-def Length(A):
-    L = 0.0
-    for x in A:
-        L += x * x
-    return math.sqrt(L)
-
-
-def Normalize(dest, source):
-    assert(len(dest) == len(source))
-    L = Length(source)
-    for d in range(0, len(source)):
-        dest[d] = source[d] / L
-
-
-def RotMatXYZXYZ(dest,
-                 xold, yold, zold,
-                 xnew, ynew, znew):
-    A = [xold, yold, zold]
-    B = [xnew, ynew, znew]
-    axis = [0.0, 0.0, 0.0]
-    CrossProd(axis, A, B)
-    La = Length(A)
-    Lb = Length(B)
-    Lc = Length(axis)
-    sinAng = Lc / (La * Lb)
-    cosAng = DotProd(A, B) / (La * Lb)
-    if Lc > 0.0:
-        Normalize(axis, axis)
-        angle = math.atan2(sinAng, cosAng)
-    else:
-        axis = [1.0, 0.0, 0.0]
-        angle = 0.0
-    RotMatAXYZ(dest, angle, axis[0], axis[1], axis[2])
diff --git a/tools/moltemplate/moltemplate/ttree_render.py b/tools/moltemplate/moltemplate/ttree_render.py
deleted file mode 100755
index 15b26a2e70..0000000000
--- a/tools/moltemplate/moltemplate/ttree_render.py
+++ /dev/null
@@ -1,150 +0,0 @@
-#!/usr/bin/env python
-
-man_page_text = """
-Usage (example):
-
-ttree_render.py ttree_assignments.txt < file.template > file.rendered
-
-The argument (ttree_assignments.txt) should be a 2-column file containing
-ttree-style variables (1st column), and their values (bindings, 2nd column).
-
-This program reads a text file containing ttree-style variables,
-substitutes the corresponding values stored in ttree_assignments.txt,
-and prints out the new (rendered) text to the standard-out.
-
-"""
-
-
-import sys
-import gc
-
-try:
-    from .ttree import ExtractFormattingCommands
-    from .ttree_lex import SplitQuotedString, InputError, TemplateLexer
-except (ImportError, SystemError, ValueError):
-    # not installed as a package
-    from ttree import ExtractFormattingCommands
-    from ttree_lex import SplitQuotedString, InputError, TemplateLexer
-
-
-g_filename = __file__.split('/')[-1]
-g_module_name = g_filename
-if g_filename.rfind('.py') != -1:
-    g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str = '2017-11-04'
-g_version_str = '0.2.2'
-g_program_name = g_filename
-#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-
-
-
-
-def main():
-    try:
-        if (len(sys.argv) != 2):
-            raise InputError('Error running  \"' + g_program_name + '\"\n'
-                             ' Typical usage:\n'
-                             ' ttree_render.py ttree_assignments.txt < file.template > file.rendered\n'
-                             '\n'
-                             '   Missing argument.\n'
-                             '   Expected the name of a 2-column file containing\n'
-                             '   variable names and their bindings (values).\n'
-                             '   (This is likely a programmer error.\n'
-                             '    This script was not intended to be run by end users.)\n')
-
-        bindings_filename = sys.argv[1]
-        f = open(bindings_filename)
-        assignments = {}
-
-        #BasicUIReadBindingsStream(assignments, f, bindings_filename)
-
-        # The line above is robust but it uses far too much memory.
-        # This for loop below works for most cases.
-        for line in f:
-            #tokens = lines.strip().split()
-            # like split but handles quotes
-            tokens = SplitQuotedString(line.strip())
-            if len(tokens) < 2:
-                continue
-            assignments[tokens[0]] = tokens[1]
-
-        f.close()
-        gc.collect()
-
-        lex = TemplateLexer(sys.stdin, '__standard_input_for_ttree_render__')
-        lex.var_delim = '$@'
-
-        text_block_list = lex.ReadTemplate(simplify_output=True)
-
-        output = []
-
-        for entry in text_block_list:
-            assert(isinstance(entry, str))
-
-            if ((len(entry) > 1) and (entry[0] in lex.var_delim)):
-
-                if ((len(entry) >= 3) and
-                    (entry[1] == '{') and
-                    (entry[-1] == '}')):
-                    entry = entry[0] + entry[2:-1]
-
-                if '.' in entry:
-                    ic = entry.find('.')
-                    var_name = entry[:ic]
-                    var_suffix = entry[ic:]
-                    if not var_suffix[0:7] in ('.ljust(', '.rjust('):
-                        var_name = entry
-                        var_suffix = ''
-                else:
-                    var_name = entry
-                    var_suffix = ''
-
-                if var_name not in assignments:
-                    #COMMENTING OUT:
-                    #raise(InputError('Error(' + g_program_name + ')'
-                    #                 #' at '+ErrorLeader(var_ref.src_loc.infile,
-                    #                 #                   var_ref.src_loc.lineno)+
-                    #                 ' unknown variable:\n'
-                    #                 '         \"' + var_name + '\"\n'))
-                    # ...actually don't raise an error message:
-                    # Actually there are some legitimate reaons this could occur.
-                    # Some users want to put LAMMPS-style variables in the 
-                    # write_once() {...} text blocks in their moltemplate files.
-                    # Variables in both LAMMPS and moltemplate contain $ characters, 
-                    # and this script gets confused.  Better to just ignore it
-                    # when this happens instead of printing an error message.
-                    # Just leave the text alone and print the variable name.
-                    #
-                    # Do this by substituting the variable's name as it's value:
-
-                    var_value = var_name
-
-                else:
-                    var_value = assignments[var_name]
-
-                format_fname, args = ExtractFormattingCommands(var_suffix)
-                if format_fname == 'ljust':
-                    if len(args) == 1:
-                        var_value = var_value.ljust(int(args[0]))
-                    else:
-                        var_value = var_value.ljust(int(args[0]), args[1])
-                elif format_fname == 'rjust':
-                    if len(args) == 1:
-                        var_value = var_value.rjust(int(args[0]))
-                    else:
-                        var_value = var_value.rjust(int(args[0]), args[1])
-                output.append(var_value)
-            else:
-                output += entry
-
-        sys.stdout.write(''.join(output))
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n' + str(err) + '\n')
-        sys.exit(-1)
-
-    return
-
-if __name__ == '__main__':
-    main()
diff --git a/tools/moltemplate/setup.cfg b/tools/moltemplate/setup.cfg
deleted file mode 100644
index 6afcf47d48..0000000000
--- a/tools/moltemplate/setup.cfg
+++ /dev/null
@@ -1,5 +0,0 @@
-[metadata]
-description-file = README.md
-
-[aliases]
-test=pytest
diff --git a/tools/moltemplate/setup.py b/tools/moltemplate/setup.py
deleted file mode 100644
index 925850a49e..0000000000
--- a/tools/moltemplate/setup.py
+++ /dev/null
@@ -1,83 +0,0 @@
-from setuptools import setup
-
-setup(
-
-  name='moltemplate',
-
-  packages=['moltemplate',
-            'moltemplate.nbody_alt_symmetry'],
-
-  package_dir={'moltemplate': 'moltemplate'},           #.py files are in "moltemplate/"
-
-  package_data={'moltemplate': ['force_fields/*.lt']},  #.lt files are in "moltemplate/force_fields/"
-
-  description='A general cross-platform text-based molecule builder for LAMMPS',
-
-  author='Andrew Jewett',
-
-  author_email='jewett.aij@gmail.com',
-
-  url='https://github.com/jewettaij/moltemplate',
-
-  download_url='https://github.com/jewettaij/moltemplate/archive/v2.8.6.zip',
-
-  version='2.8.6',
-
-  keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder',
-            'ESPResSo'],
-            
-
-  # BSD 3-Clause License:
-  # - http://choosealicense.com/licenses/bsd-3-clause
-  # - http://opensource.org/licenses/BSD-3-Clause
-
-  license='BSD',
-
-  classifiers=['Environment :: Console',
-               'License :: OSI Approved :: BSD License',
-               'Operating System :: MacOS :: MacOS X',
-               'Operating System :: POSIX :: Linux',
-               'Operating System :: Microsoft :: Windows',
-               'Programming Language :: Python',
-               'Programming Language :: Unix Shell',
-               'Topic :: Scientific/Engineering :: Chemistry',
-               'Topic :: Scientific/Engineering :: Physics',
-               'Topic :: Multimedia :: Graphics :: 3D Modeling',
-               'Intended Audience :: Science/Research'],
-
-  scripts=['moltemplate/scripts/moltemplate.sh',
-           'moltemplate/scripts/cleanup_moltemplate.sh',
-           'moltemplate/scripts/emoltemplate.sh'],
-
-  entry_points={
-    'console_scripts': [
-        'ttree.py=moltemplate.ttree:main',
-        'ttree_render.py=moltemplate.ttree_render:main',
-        'bonds_by_type.py=moltemplate.bonds_by_type:main',
-        'chargepairs_by_type.py=moltemplate.chargepairs_by_type:main',
-        'dump2data.py=moltemplate.dump2data:main',
-        'extract_espresso_atom_types.py=moltemplate.extract_espresso_atom_types:main',
-        'extract_lammps_data.py=moltemplate.extract_lammps_data:main',
-        'ettree.py=moltemplate.ettree:main',
-        'genpoly.py=moltemplate.ettree:main',
-        'ltemplify.py=moltemplate.ltemplify:main',
-        'lttree.py=moltemplate.lttree:main',
-        'lttree_check.py=moltemplate.lttree_check:main',
-        'lttree_postprocess.py=moltemplate.lttree_postprocess:main',
-        'nbody_by_type.py=moltemplate.nbody_by_type:main',
-        'nbody_fix_ttree_assignments.py=moltemplate.nbody_fix_ttree_assignments:main',
-        'nbody_reorder_atoms.py=moltemplate.nbody_reorder_atoms:main',
-        'pdbsort.py=moltemplate.pdbsort:main',
-        'postprocess_input_script.py=moltemplate.postprocess_input_script:main',
-        'postprocess_coeffs.py=moltemplate.postprocess_coeffs:main',
-        'raw2data.py=moltemplate.raw2data:main',
-        'remove_duplicate_atoms.py=moltemplate.remove_duplicate_atoms:main',
-        'remove_duplicates_nbody.py=moltemplate.remove_duplicates_nbody:main',
-        'renumber_DATA_first_column.py=moltemplate.renumber_DATA_first_column:main']},
-
-  # install_requires=['numpy', 'scipy'],
-  setup_requires=['pytest-runner'],
-  tests_require=['pytest'],
-  zip_safe=True,
-  include_package_data=True
-)

From 19e12aada5dae0e45b6fc907c1ae1a3062972e66 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 13:44:18 -0500
Subject: [PATCH 131/405] Patch release 4 January 2019

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index bbbc11a1ba..ba88ba732c 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="12 Dec 2018 version">
+<META NAME="docnumber" CONTENT="4 Jan 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-12 Dec 2018 version :c,h2
+4 Jan 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 9b4a006f86..4fc3352f65 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "12 Dec 2018"
+#define LAMMPS_VERSION "4 Jan 2019"

From 7323179de33278b687b17a4e89998f4b9dda8a21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 17:17:10 -0500
Subject: [PATCH 132/405] rename pair style lebedeva to lebedeva/z to be
 consistent with kolmolgorov/crespi/z

---
 doc/src/Commands_pair.txt                     |  1 +
 doc/src/lammps.book                           |  1 +
 doc/src/pair_ilp_graphene_hbn.txt             |  3 ++-
 doc/src/pair_kolmogorov_crespi_full.txt       |  1 +
 doc/src/pair_kolmogorov_crespi_z.txt          | 11 +++++----
 ...{pair_lebedeva.txt => pair_lebedeva_z.txt} | 23 ++++++++++--------
 doc/src/pair_style.txt                        |  1 +
 doc/src/pairs.txt                             |  1 +
 examples/USER/misc/lebedeva/2particles.in     | 24 +++++++++----------
 src/USER-MISC/README                          |  1 +
 src/USER-MISC/pair_lebedeva.cpp               | 22 ++++++++---------
 src/USER-MISC/pair_lebedeva.h                 | 12 +++++-----
 12 files changed, 57 insertions(+), 44 deletions(-)
 rename doc/src/{pair_lebedeva.txt => pair_lebedeva_z.txt} (69%)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 2691ccaebf..46f4950ad7 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -107,6 +107,7 @@ OPT.
 "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
 "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
 "lcbop"_pair_lcbop.html,
+"lebedeva/z"_pair_lebedeva_z.html,
 "lennard/mdf"_pair_mdf.html,
 "line/lj"_pair_line_lj.html,
 "list"_pair_list.html,
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index d752d2a929..a1bbaf896e 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -585,6 +585,7 @@ pair_kim.html
 pair_kolmogorov_crespi_full.html
 pair_kolmogorov_crespi_z.html
 pair_lcbop.html
+pair_lebedeva_z.html
 pair_line_lj.html
 pair_list.html
 pair_lj.html
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index a8d74dca0f..76dda14ec6 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -10,7 +10,7 @@ pair_style ilp/graphene/hbn command :h3
 
 [Syntax:]
 
-pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre
+pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre
 
 cutoff = global cutoff (distance units)
 tap_flag = 0/1 to turn off/on the taper function
@@ -110,6 +110,7 @@ units, if your simulation does not use {metal} units.
 "pair_style hybrid/overlay"_pair_hybrid.html,
 "pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html,
 "pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html,
+"pair_style pair_lebedeva_z"_pair_lebedeva_z.html,
 "pair_style pair_coul_shield"_pair_coul_shield.html.
 
 [Default:] tap_flag = 1
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index a13825abe5..6d76a24bdb 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -100,6 +100,7 @@ units.
 "pair_coeff"_pair_coeff.html,
 "pair_none"_pair_none.html,
 "pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style pair_lebedeva_z"_pair_lebedeva_z.html,
 "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
 "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
 
diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt
index a494c927b8..aabb3460e7 100644
--- a/doc/src/pair_kolmogorov_crespi_z.txt
+++ b/doc/src/pair_kolmogorov_crespi_z.txt
@@ -10,7 +10,7 @@ pair_style kolmogorov/crespi/z command :h3
 
 [Syntax:]
 
-pair_style hybrid/overlay kolmogorov/crespi/z cutoff :pre
+pair_style \[hybrid/overlay ...\] kolmogorov/crespi/z cutoff :pre
 
 [Examples:]
 
@@ -56,9 +56,12 @@ package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html
-"pair_none"_pair_none.html
-"pair_style hybrid/overlay"_pair_hybrid.html
+"pair_coeff"_pair_coeff.html,
+"pair_none"_pair_none.html,
+"pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
+"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
+"pair_style lebedeva/z"_pair_lebedeva_z.html
 
 [Default:] none
 
diff --git a/doc/src/pair_lebedeva.txt b/doc/src/pair_lebedeva_z.txt
similarity index 69%
rename from doc/src/pair_lebedeva.txt
rename to doc/src/pair_lebedeva_z.txt
index 6b9eabc611..9eab56d0d9 100644
--- a/doc/src/pair_lebedeva.txt
+++ b/doc/src/pair_lebedeva_z.txt
@@ -6,25 +6,25 @@
 
 :line
 
-pair_style lebedeva command :h3
+pair_style lebedeva/z command :h3
 
 [Syntax:]
 
-pair_style hybrid/overlay lebedeva cutoff :pre
+pair_style \[hybrid/overlay ...\] lebedeva/z cutoff :pre
 
 [Examples:]
 
-pair_style hybrid/overlay lebedeva 20.0
+pair_style hybrid/overlay lebedeva/z 20.0
 pair_coeff * * none
-pair_coeff 1 2 lebedeva  CC.Lebedeva   C C :pre
+pair_coeff 1 2 lebedeva/z  CC.Lebedeva   C C :pre
 
-pair_style hybrid/overlay rebo lebedeva 14.0
+pair_style hybrid/overlay rebo lebedeva/z 14.0
 pair_coeff * * rebo                 CH.airebo  C C
-pair_coeff 1 2 lebedeva  CC.Lebedeva      C C :pre
+pair_coeff 1 2 lebedeva/z  CC.Lebedeva      C C :pre
 
 [Description:]
 
-The {lebedeva} style computes the Lebedeva interaction
+The {lebedeva/z} style computes the Lebedeva interaction
 potential as described in "(Lebedeva et al.)"_#Leb01. An important simplification is made,
 which is to take all normals along the z-axis.
 
@@ -50,9 +50,12 @@ package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html
-"pair_none"_pair_none.html
-"pair_style hybrid/overlay"_pair_hybrid.html
+"pair_coeff"_pair_coeff.html,
+"pair_style none"_pair_none.html,
+"pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style ilp/graphene/hbd"_pair_ilp_graphene_hbn.html,
+"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
+"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html.
 
 [Default:] none
 
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index ea746f8943..714ec55d2e 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -174,6 +174,7 @@ accelerated styles exist.
 "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html - Kolmogorov-Crespi (KC) potential with no simplifications
 "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html - Kolmogorov-Crespi (KC) potential with normals along z-axis
 "lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
+"lebedeva/z"_pair_lebedeva_z.html - Lebedeva inter-layer potential for graphene with normals along z-axis
 "lennard/mdf"_pair_mdf.html - LJ potential in A/B form with a taper function
 "line/lj"_pair_line_lj.html - LJ potential between line segments
 "list"_pair_list.html - potential between pairs of atoms explicitly listed in an input file
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 7a7ad86d0d..2810252402 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -50,6 +50,7 @@ Pair Styles :h1
    pair_kolmogorov_crespi_full
    pair_kolmogorov_crespi_z
    pair_lcbop
+   pair_lebedeva_z
    pair_line_lj
    pair_list
    pair_lj
diff --git a/examples/USER/misc/lebedeva/2particles.in b/examples/USER/misc/lebedeva/2particles.in
index 2a9851f383..81cca2e473 100644
--- a/examples/USER/misc/lebedeva/2particles.in
+++ b/examples/USER/misc/lebedeva/2particles.in
@@ -1,4 +1,4 @@
-# After running LAMMPS with this input script a number of dump files is created. 
+# After running LAMMPS with this input script a number of dump files is created.
 # To extract the data from there I used grep script:
 # grep '^2 ' *cfg > LammpsResult.dat
 # After that after removing some text from LammpsResult.dat,
@@ -8,17 +8,17 @@
 # Email: softquake@gmail.com
 
 
-# ---------- Start simulation --------------------- 
+# ---------- Start simulation ---------------------
 clear
-units metal 
-dimension 3 
-boundary f f f 
-atom_style atomic 
+units metal
+dimension 3
+boundary f f f
+atom_style atomic
 
 # ========================== Create Atomistic Structure ===========================
 
 region whole block 0 20 0 20 0 10
-create_box 2 whole 
+create_box 2 whole
 
 read_data 2particles.dat add append
 
@@ -27,22 +27,22 @@ group graphite type 1 2
 group graphene1 type 1
 group graphene2 type 2
 
-pair_style hybrid/overlay lebedeva 20
+pair_style hybrid/overlay lebedeva/z 20
 pair_coeff * * none
-pair_coeff 1 2 lebedeva CC.Lebedeva C C
+pair_coeff 1 2 lebedeva/z CC.Lebedeva C C
 
 mass 1 12.01 # Carbon
 mass 2 12.01 # Carbon
 
-neighbor 0.3 bin 
-neigh_modify delay 1 check yes 
+neighbor 0.3 bin
+neigh_modify delay 1 check yes
 
 compute              peratom all pe/atom
 
 dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz
 dump_modify 1 pad 3
 
-thermo 10 
+thermo 10
 thermo_style custom step pe press temp
 thermo_modify lost ignore
 
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index cf948df233..13e406d42f 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -71,6 +71,7 @@ pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17
 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
+pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), softquake at gmail dot com, 4 Jan 19
 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
diff --git a/src/USER-MISC/pair_lebedeva.cpp b/src/USER-MISC/pair_lebedeva.cpp
index 16305e84cd..b7773c80b0 100644
--- a/src/USER-MISC/pair_lebedeva.cpp
+++ b/src/USER-MISC/pair_lebedeva.cpp
@@ -17,7 +17,7 @@
    e-mail: softquake at gmail dot com
    Writing this was based on C code of Kolmogorov-Crespi potential 
    of Jaap Kroes and others.
-  
+
    This is potential described in
    [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
 ------------------------------------------------------------------------- */
@@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLebedeva::PairLebedeva(LAMMPS *lmp) : Pair(lmp)
+PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
 
@@ -59,7 +59,7 @@ PairLebedeva::PairLebedeva(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairLebedeva::~PairLebedeva()
+PairLebedevaZ::~PairLebedevaZ()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -78,7 +78,7 @@ PairLebedeva::~PairLebedeva()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLebedeva::compute(int eflag, int vflag)
+void PairLebedevaZ::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
@@ -122,7 +122,7 @@ void PairLebedeva::compute(int eflag, int vflag)
       rhosq = delx*delx + dely*dely;
       rho = sqrt(rhosq);
       rsq = rhosq + delz*delz;
-      
+
       if (rsq < cutsq[itype][jtype]) {
 
         int iparam_ij = elem2param[map[itype]][map[jtype]];
@@ -173,7 +173,7 @@ void PairLebedeva::compute(int eflag, int vflag)
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairLebedeva::allocate()
+void PairLebedevaZ::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -193,7 +193,7 @@ void PairLebedeva::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLebedeva::settings(int narg, char **arg)
+void PairLebedevaZ::settings(int narg, char **arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal pair_style command");
   if (strcmp(force->pair_style,"hybrid/overlay")!=0)
@@ -215,7 +215,7 @@ void PairLebedeva::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairLebedeva::coeff(int narg, char **arg)
+void PairLebedevaZ::coeff(int narg, char **arg)
 {
   int i,j,n; 
 
@@ -258,7 +258,7 @@ void PairLebedeva::coeff(int narg, char **arg)
 
 
   read_file(arg[2]);
-  
+
   double cut_one = cut_global;
 
   int count = 0;
@@ -278,7 +278,7 @@ void PairLebedeva::coeff(int narg, char **arg)
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairLebedeva::init_one(int i, int j)
+double PairLebedevaZ::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
@@ -296,7 +296,7 @@ double PairLebedeva::init_one(int i, int j)
    read Lebedeva potential file
 ------------------------------------------------------------------------- */
 
-void PairLebedeva::read_file(char *filename)
+void PairLebedevaZ::read_file(char *filename)
 {
   int params_per_line = 12;
   char **words = new char*[params_per_line+1];
diff --git a/src/USER-MISC/pair_lebedeva.h b/src/USER-MISC/pair_lebedeva.h
index 66e759d202..ae229e0541 100644
--- a/src/USER-MISC/pair_lebedeva.h
+++ b/src/USER-MISC/pair_lebedeva.h
@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(lebedeva,PairLebedeva)
+PairStyle(lebedeva/z,PairLebedevaZ)
 
 #else
 
-#ifndef LMP_PAIR_LEBEDEVA_H
-#define LMP_PAIR_LEBEDEVA_H
+#ifndef LMP_PAIR_LEBEDEVA_Z_H
+#define LMP_PAIR_LEBEDEVA_Z_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class PairLebedeva : public Pair {
+class PairLebedevaZ : public Pair {
  public:
-  PairLebedeva(class LAMMPS *);
-  virtual ~PairLebedeva();
+  PairLebedevaZ(class LAMMPS *);
+  virtual ~PairLebedevaZ();
 
   virtual void compute(int, int);
   void settings(int, char **);

From 0cc9a445e8697b5130a8d872dfc61ff11b3b34d9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 4 Jan 2019 17:09:11 -0700
Subject: [PATCH 133/405] add parallel dump file info to rerun doc page

---
 doc/src/rerun.txt | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/doc/src/rerun.txt b/doc/src/rerun.txt
index 2b893eff1f..3d5cdfff3c 100644
--- a/doc/src/rerun.txt
+++ b/doc/src/rerun.txt
@@ -107,6 +107,14 @@ However if you specify a series of dump files in an incorrect order
 (with respect to the timesteps they contain), you may skip large
 numbers of snapshots
 
+Note that the dump files specified as part of the {dump} keyword can
+be parallel files, i.e. written as multiple files either per processor
+and/or per snapshot.  If that is the case they will also be read in
+parallel which can make the rerun command operate dramatically faster
+for large systems.  See the doc page for the "read_dump"_read_dump and
+"dump"_dump.html commands which describe how to read and write
+parallel dump files.
+
 The {first}, {last}, {every}, {skip} keywords determine which
 snapshots are read from the dump file(s).  Snapshots are skipped until
 they have a timestamp >= {Nfirst}.  When a snapshot with a timestamp >

From 9ae84bc3677d720461725f3b0ca65925f68a520e Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 6 Jan 2019 17:07:35 -0700
Subject: [PATCH 134/405] bond/react: check template for topology overflow

---
 src/USER-MISC/fix_bond_react.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index b9a8d58c41..45dccba868 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -290,6 +290,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     open(files[i]);
     onemol = atom->molecules[unreacted_mol[i]];
     twomol = atom->molecules[reacted_mol[i]];
+    onemol->check_attributes(0);
+    twomol->check_attributes(0);
     if (onemol->natoms != twomol->natoms)
       error->all(FLERR,"Post-reacted template must contain the same "
                        "number of atoms as the pre-reacted template");

From 98e0d6eab20b8ede722bab26bbf0a02ca3d36241 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Jan 2019 21:42:08 -0500
Subject: [PATCH 135/405] rename sources for pair style lebedeva to be
 consistent with style name

---
 src/Purge.list                                |   3 +
 ...{pair_lebedeva.cpp => pair_lebedeva_z.cpp} | 872 +++++++++---------
 .../{pair_lebedeva.h => pair_lebedeva_z.h}    | 166 ++--
 3 files changed, 522 insertions(+), 519 deletions(-)
 rename src/USER-MISC/{pair_lebedeva.cpp => pair_lebedeva_z.cpp} (95%)
 rename src/USER-MISC/{pair_lebedeva.h => pair_lebedeva_z.h} (96%)

diff --git a/src/Purge.list b/src/Purge.list
index 8ea084960e..4eea4cb950 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -24,6 +24,9 @@ style_nstencil.h
 style_ntopo.h
 # other auto-generated files
 lmpinstalledpkgs.h
+# renamed on 7 January 2019
+pair_lebedeva.cpp
+pair_lebedeva.h
 # removed on 12 December 2018
 pair_reax.cpp
 pair_reax.h
diff --git a/src/USER-MISC/pair_lebedeva.cpp b/src/USER-MISC/pair_lebedeva_z.cpp
similarity index 95%
rename from src/USER-MISC/pair_lebedeva.cpp
rename to src/USER-MISC/pair_lebedeva_z.cpp
index b7773c80b0..be9adb993d 100644
--- a/src/USER-MISC/pair_lebedeva.cpp
+++ b/src/USER-MISC/pair_lebedeva_z.cpp
@@ -1,436 +1,436 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Zbigniew Koziol 
-   (National Center for Nuclear Research, Poland)
-   e-mail: softquake at gmail dot com
-   Writing this was based on C code of Kolmogorov-Crespi potential 
-   of Jaap Kroes and others.
-
-   This is potential described in
-   [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_lebedeva.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-#define MAXLINE 1024
-#define DELTA 4
-
-/* ---------------------------------------------------------------------- */
-
-PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
-{
-  single_enable = 0;
-
-  // initialize element to parameter maps
-  nelements = 0;
-  elements = NULL;
-  nparams = maxparam = 0;
-  params = NULL;
-  elem2param = NULL;
-  map = NULL;
-
-  // always compute energy offset
-  offset_flag = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLebedevaZ::~PairLebedevaZ()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-    memory->destroy(cut);
-    memory->destroy(offset);
-  }
-
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-  memory->destroy(params);
-  memory->destroy(elem2param);
-  if (allocated) delete [] map;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLebedevaZ::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
-  double rsq,r,rhosq,rho,exp1,exp2,exp3,r6,r8;
-  double frho,sumD,Ulm,fxy,fz,rdsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      // rho^2 = r^2 - z^2
-      rhosq = delx*delx + dely*dely;
-      rho = sqrt(rhosq);
-      rsq = rhosq + delz*delz;
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        int iparam_ij = elem2param[map[itype]][map[jtype]];
-        Param& p = params[iparam_ij];
-
-        r = sqrt(rsq);
-        r6 = rsq*rsq*rsq;
-        r8 = r6*rsq;
-
-        // store exponents
-        exp1 = exp(-p.alpha*(r-p.z0));
-        exp2 = exp(-p.lambda1*rhosq);
-        exp3 = exp(-p.lambda2*(delz*delz-p.z02));
-        sumD = 1+p.D1*rhosq+p.D2*rhosq*rhosq;
-        Ulm  = -p.A*p.z06/r6+ p.B*exp1+p.C*sumD*exp2*exp3;
-
-        // derivatives
-        fpair = -6.0*p.A*p.z06/r8+p.B*p.alpha*exp1/r; // used for x,y,z
-        der   = p.D1+2*p.D2*rhosq-p.lambda1*sumD; // used for x,y
-        fxy   = fpair - 2*p.C*exp2*exp3*der;
-        fz    = fpair + 2*p.C*p.lambda2*sumD*exp2*exp3;
-
-        f[i][0] += delx*fxy;
-        f[i][1] += dely*fxy;
-        f[i][2] += delz*fz;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fxy;
-          f[j][1] -= dely*fxy;
-          f[j][2] -= delz*fz;
-        }
-
-        if (eflag) {
-          evdwl = Ulm - offset[itype][jtype];
-        }
-
-        if (evflag){
-          ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
-                       -fxy,-fxy,-fz,delx,dely,delz);
-        }
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLebedevaZ::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(offset,n+1,n+1,"pair:offset");
-  map = new int[atom->ntypes+1];
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLebedevaZ::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-  if (strcmp(force->pair_style,"hybrid/overlay")!=0)
-    error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLebedevaZ::coeff(int narg, char **arg)
-{
-  int i,j,n; 
-
-  if (narg != 3 + atom->ntypes) 
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if NULL
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
-
-  read_file(arg[2]);
-
-  double cut_one = cut_global;
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLebedevaZ::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    int iparam_ij = elem2param[map[i]][map[j]];
-    Param& p = params[iparam_ij];
-    offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
-  } else offset[i][j] = 0.0;
-  offset[j][i] = offset[i][j];
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   read Lebedeva potential file
-------------------------------------------------------------------------- */
-
-void PairLebedevaZ::read_file(char *filename)
-{
-  int params_per_line = 12;
-  char **words = new char*[params_per_line+1];
-  memory->sfree(params);
-  params = NULL;
-  nparams = maxparam = 0;
-
-  // open file on proc 0
-
-  FILE *fp;
-  if (comm->me == 0) {
-    fp = force->open_potential(filename);
-    if (fp == NULL) {
-      char str[128];
-      sprintf(str,"Cannot open Lebedeva potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
-
-  // read each line out of file, skipping blank lines or leading '#'
-  // store line of params if all 3 element tags are in element list
-
-  int i,j,n,m,nwords,ielement,jelement;
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Insufficient format in Lebedeva potential file");
-
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
-
-    // ielement,jelement = 1st args
-    // if these 2 args are in element list, then parse this line
-    // else skip to next line (continue)
-
-    for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
-    if (ielement == nelements) continue;
-    for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
-    if (jelement == nelements) continue;
-
-    // load up parameter settings and error check their values
-
-    if (nparams == maxparam) {
-      maxparam += DELTA;
-      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
-                                          "pair:params");
-    }
-    params[nparams].ielement = ielement;
-    params[nparams].jelement = jelement;
-    params[nparams].A        = atof(words[2]);
-    params[nparams].B        = atof(words[3]);
-    params[nparams].C        = atof(words[4]);
-    params[nparams].z0       = atof(words[5]);
-    params[nparams].alpha    = atof(words[6]);
-    params[nparams].D1       = atof(words[7]);
-    params[nparams].D2       = atof(words[8]);
-    params[nparams].lambda1  = atof(words[9]);
-    params[nparams].lambda2  = atof(words[10]);
-    // S provides a convenient scaling of all energies
-    params[nparams].S        = atof(words[11]);
-
-    // energies in meV further scaled by S
-    double meV = 1.0e-3*params[nparams].S; 
-    params[nparams].A *= meV;
-    params[nparams].B *= meV;
-    params[nparams].C *= meV;
-
-    // precompute some quantities. That speeds up later process
-    params[nparams].z02 = pow(params[nparams].z0,2);
-    params[nparams].z06 = pow(params[nparams].z0,6);
-
-    nparams++;
-    if(nparams >= pow(atom->ntypes,3)) break;
-  }
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,"pair:elem2param");
-  for (i = 0; i < nelements; i++) {
-    for (j = 0; j < nelements; j++) {
-      n = -1;
-      for (m = 0; m < nparams; m++) {
-        if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
-          n = m;
-        }
-      }
-      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-      elem2param[i][j] = n;
-    }
-  }
-  delete [] words;
-}
-
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zbigniew Koziol
+   (National Center for Nuclear Research, Poland)
+   e-mail: softquake at gmail dot com
+   Writing this was based on C code of Kolmogorov-Crespi potential
+   of Jaap Kroes and others.
+
+   This is potential described in
+   [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lebedeva_z.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+
+  // initialize element to parameter maps
+  nelements = 0;
+  elements = NULL;
+  nparams = maxparam = 0;
+  params = NULL;
+  elem2param = NULL;
+  map = NULL;
+
+  // always compute energy offset
+  offset_flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLebedevaZ::~PairLebedevaZ()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cut);
+    memory->destroy(offset);
+  }
+
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
+  delete [] elements;
+  memory->destroy(params);
+  memory->destroy(elem2param);
+  if (allocated) delete [] map;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLebedevaZ::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
+  double rsq,r,rhosq,rho,exp1,exp2,exp3,r6,r8;
+  double frho,sumD,Ulm,fxy,fz,rdsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      // rho^2 = r^2 - z^2
+      rhosq = delx*delx + dely*dely;
+      rho = sqrt(rhosq);
+      rsq = rhosq + delz*delz;
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r6 = rsq*rsq*rsq;
+        r8 = r6*rsq;
+
+        // store exponents
+        exp1 = exp(-p.alpha*(r-p.z0));
+        exp2 = exp(-p.lambda1*rhosq);
+        exp3 = exp(-p.lambda2*(delz*delz-p.z02));
+        sumD = 1+p.D1*rhosq+p.D2*rhosq*rhosq;
+        Ulm  = -p.A*p.z06/r6+ p.B*exp1+p.C*sumD*exp2*exp3;
+
+        // derivatives
+        fpair = -6.0*p.A*p.z06/r8+p.B*p.alpha*exp1/r; // used for x,y,z
+        der   = p.D1+2*p.D2*rhosq-p.lambda1*sumD; // used for x,y
+        fxy   = fpair - 2*p.C*exp2*exp3*der;
+        fz    = fpair + 2*p.C*p.lambda2*sumD*exp2*exp3;
+
+        f[i][0] += delx*fxy;
+        f[i][1] += dely*fxy;
+        f[i][2] += delz*fz;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fxy;
+          f[j][1] -= dely*fxy;
+          f[j][2] -= delz*fz;
+        }
+
+        if (eflag) {
+          evdwl = Ulm - offset[itype][jtype];
+        }
+
+        if (evflag){
+          ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
+                       -fxy,-fxy,-fz,delx,dely,delz);
+        }
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLebedevaZ::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(offset,n+1,n+1,"pair:offset");
+  map = new int[atom->ntypes+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLebedevaZ::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+  if (strcmp(force->pair_style,"hybrid/overlay")!=0)
+    error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLebedevaZ::coeff(int narg, char **arg)
+{
+  int i,j,n;
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete [] elements[i];
+    delete [] elements;
+  }
+  elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+  nelements = 0;
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (strcmp(arg[i],elements[j]) == 0) break;
+    map[i-2] = j;
+    if (j == nelements) {
+      n = strlen(arg[i]) + 1;
+      elements[j] = new char[n];
+      strcpy(elements[j],arg[i]);
+      nelements++;
+    }
+  }
+
+
+  read_file(arg[2]);
+
+  double cut_one = cut_global;
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLebedevaZ::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    int iparam_ij = elem2param[map[i]][map[j]];
+    Param& p = params[iparam_ij];
+    offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
+  } else offset[i][j] = 0.0;
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   read Lebedeva potential file
+------------------------------------------------------------------------- */
+
+void PairLebedevaZ::read_file(char *filename)
+{
+  int params_per_line = 12;
+  char **words = new char*[params_per_line+1];
+  memory->sfree(params);
+  params = NULL;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  if (comm->me == 0) {
+    fp = force->open_potential(filename);
+    if (fp == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open Lebedeva potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each line out of file, skipping blank lines or leading '#'
+  // store line of params if all 3 element tags are in element list
+
+  int i,j,n,m,nwords,ielement,jelement;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Insufficient format in Lebedeva potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // ielement,jelement = 1st args
+    // if these 2 args are in element list, then parse this line
+    // else skip to next line (continue)
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
+      if (strcmp(words[1],elements[jelement]) == 0) break;
+    if (jelement == nelements) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      maxparam += DELTA;
+      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                          "pair:params");
+    }
+    params[nparams].ielement = ielement;
+    params[nparams].jelement = jelement;
+    params[nparams].A        = atof(words[2]);
+    params[nparams].B        = atof(words[3]);
+    params[nparams].C        = atof(words[4]);
+    params[nparams].z0       = atof(words[5]);
+    params[nparams].alpha    = atof(words[6]);
+    params[nparams].D1       = atof(words[7]);
+    params[nparams].D2       = atof(words[8]);
+    params[nparams].lambda1  = atof(words[9]);
+    params[nparams].lambda2  = atof(words[10]);
+    // S provides a convenient scaling of all energies
+    params[nparams].S        = atof(words[11]);
+
+    // energies in meV further scaled by S
+    double meV = 1.0e-3*params[nparams].S;
+    params[nparams].A *= meV;
+    params[nparams].B *= meV;
+    params[nparams].C *= meV;
+
+    // precompute some quantities. That speeds up later process
+    params[nparams].z02 = pow(params[nparams].z0,2);
+    params[nparams].z06 = pow(params[nparams].z0,6);
+
+    nparams++;
+    if(nparams >= pow(atom->ntypes,3)) break;
+  }
+  memory->destroy(elem2param);
+  memory->create(elem2param,nelements,nelements,"pair:elem2param");
+  for (i = 0; i < nelements; i++) {
+    for (j = 0; j < nelements; j++) {
+      n = -1;
+      for (m = 0; m < nparams; m++) {
+        if (i == params[m].ielement && j == params[m].jelement) {
+          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          n = m;
+        }
+      }
+      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+      elem2param[i][j] = n;
+    }
+  }
+  delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_lebedeva.h b/src/USER-MISC/pair_lebedeva_z.h
similarity index 96%
rename from src/USER-MISC/pair_lebedeva.h
rename to src/USER-MISC/pair_lebedeva_z.h
index ae229e0541..e221087a0a 100644
--- a/src/USER-MISC/pair_lebedeva.h
+++ b/src/USER-MISC/pair_lebedeva_z.h
@@ -1,83 +1,83 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lebedeva/z,PairLebedevaZ)
-
-#else
-
-#ifndef LMP_PAIR_LEBEDEVA_Z_H
-#define LMP_PAIR_LEBEDEVA_Z_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLebedevaZ : public Pair {
- public:
-  PairLebedevaZ(class LAMMPS *);
-  virtual ~PairLebedevaZ();
-
-  virtual void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  double init_one(int, int);
-
- protected:
-  int me;
-
-  struct Param {
-    double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S;
-    double z02,z06;
-    int ielement,jelement;
-  };
-  Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
-
-  double cut_global;
-  double **cut;
-  double **offset;
-  void read_file( char * );
-  void allocate();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-*/
-
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lebedeva/z,PairLebedevaZ)
+
+#else
+
+#ifndef LMP_PAIR_LEBEDEVA_Z_H
+#define LMP_PAIR_LEBEDEVA_Z_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLebedevaZ : public Pair {
+ public:
+  PairLebedevaZ(class LAMMPS *);
+  virtual ~PairLebedevaZ();
+
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+
+ protected:
+  int me;
+
+  struct Param {
+    double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S;
+    double z02,z06;
+    int ielement,jelement;
+  };
+  Param *params;       // parameter set for I-J interactions
+  char **elements;     // names of unique elements
+  int **elem2param;    // mapping from element pairs to parameters
+  int *map;            // mapping from atom types to elements
+  int nelements;       // # of unique elements
+  int nparams;         // # of stored parameter sets
+  int maxparam;        // max # of parameter sets
+
+  double cut_global;
+  double **cut;
+  double **offset;
+  void read_file( char * );
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
+

From 7fe7dd95d0df0223cc4245a9260788c99e218222 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 7 Jan 2019 12:09:36 -0700
Subject: [PATCH 136/405] Fix memory issue in pair_reaxc_kokkos

---
 src/KOKKOS/pair_reaxc_kokkos.cpp | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index d78927b79a..9930894f45 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -1434,14 +1434,6 @@ void PairReaxCKokkos<DeviceType>::allocate_array()
   d_CdDelta = typename AT::t_ffloat_1d("reax/c/kk:CdDelta",nmax);
   d_sum_ovun = typename AT::t_ffloat_2d_dl("reax/c/kk:sum_ovun",nmax,3);
 
-  // FixReaxCSpecies
-  if (fixspecies_flag) {
-    memoryKK->destroy_kokkos(k_tmpid,tmpid);
-    memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
-    memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
-    memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
-  }
-
   // FixReaxCBonds
   d_abo = typename AT::t_ffloat_2d("reax/c/kk:abo",nmax,maxbo);
   d_neighid = typename AT::t_tagint_2d("reax/c/kk:neighid",nmax,maxbo);
@@ -4237,6 +4229,14 @@ void PairReaxCKokkos<DeviceType>::pack_bond_buffer_item(int i, int &j, const boo
 template<class DeviceType>
 void PairReaxCKokkos<DeviceType>::FindBondSpecies()
 {
+
+  if (nmax > k_tmpid.extent(0)) {
+    memoryKK->destroy_kokkos(k_tmpid,tmpid);
+    memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
+    memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
+    memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
+  }
+
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpeciesZero>(0,nmax),*this);
 

From 60693a5f8a3f1043d2f2f84b7d1d8cc3345286d3 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 7 Jan 2019 16:26:16 -0700
Subject: [PATCH 137/405] Change Kokkos SNAP energy shared arrays from thread
 to team

---
 src/KOKKOS/pair_snap_kokkos_impl.h |  6 +++++-
 src/KOKKOS/sna_kokkos_impl.h       | 18 ++++++++++--------
 2 files changed, 15 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 7c8ec41d3b..7b8b37ef28 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -460,7 +460,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
 
   if (quadraticflag) {
     my_sna.compute_bi(team);
+    team.team_barrier();
     my_sna.copy_bi2bvec(team);
+    team.team_barrier();
   }
 
   // for neighbors of I within cutoff:
@@ -564,7 +566,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
 
       if (!quadraticflag) {
         my_sna.compute_bi(team);
+        team.team_barrier();
         my_sna.copy_bi2bvec(team);
+        team.team_barrier();
       }
 
       // E = beta.B + 0.5*B^t.alpha.B
@@ -572,7 +576,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
       // coeff[k] = alpha_ii or
       // coeff[k] = alpha_ij = alpha_ji, j != i
 
-      Kokkos::single(Kokkos::PerThread(team), [&] () {
+      Kokkos::single(Kokkos::PerTeam(team), [&] () {
 
       // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index c6485f3203..6a19c57829 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -368,11 +368,13 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
          uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma))*0.5;
     }
 
-    b_j1_j2_j *= 2.0;
-    if (bzero_flag)
-      b_j1_j2_j -= bzero[j];
+    Kokkos::single(Kokkos::PerThread(team), [&] () {
+      b_j1_j2_j *= 2.0;
+      if (bzero_flag)
+        b_j1_j2_j -= bzero[j];
 
-    barray(j1,j2,j) = b_j1_j2_j;
+      barray(j1,j2,j) = b_j1_j2_j;
+    });
   });
       //} // end loop over j
     //} // end loop over j1, j2
@@ -1039,6 +1041,8 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
   uarraytot_i_a = uarraytot_i = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
   zarray_r = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
   zarray_i = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
+  bvec = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>(team.team_scratch(1),ncoeff);
+  barray = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
 
   rij = t_sna_2d(team.team_scratch(1),nmax,3);
   rcutij = t_sna_1d(team.team_scratch(1),nmax);
@@ -1057,6 +1061,8 @@ T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
   size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_i_a
   size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_r
   size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_i
+  size += Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // bvec
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
 
   size += t_sna_2d::shmem_size(nmax,3); // rij
   size += t_sna_1d::shmem_size(nmax); // rcutij
@@ -1073,8 +1079,6 @@ KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
   int jdim = twojmax + 1;
-  bvec = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>(team.thread_scratch(1),ncoeff);
-  barray = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
 
   dbvec = Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>(team.thread_scratch(1),ncoeff);
   dbarray = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
@@ -1090,8 +1094,6 @@ inline
 T_INT SNAKokkos<DeviceType>::size_thread_scratch_arrays() {
   T_INT size = 0;
   int jdim = twojmax + 1;
-  size += Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // bvec
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
 
   size += Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // dbvec
   size += t_sna_4d::shmem_size(jdim,jdim,jdim); // dbarray

From e572235ecf75c0a0f2307c6dd02be14aaf3aebb2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Jan 2019 14:33:07 -0500
Subject: [PATCH 138/405] optimize create_atoms performance for large boxes and
 small regions. warn if taking a long time

---
 src/create_atoms.cpp | 51 ++++++++++++++++++++++++++++++++++++++------
 1 file changed, 45 insertions(+), 6 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 9c536dcbc6..c3d55d76a4 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -725,6 +725,24 @@ void CreateAtoms::add_lattice()
   domain->lattice->bbox(1,bboxhi[0],bboxhi[1],bboxhi[2],
                         xmin,ymin,zmin,xmax,ymax,zmax);
 
+  // narrow down min/max further by extent of the region, if possible
+
+  if (domain->regions[nregion]->bboxflag) {
+    const double rxmin = domain->regions[nregion]->extent_xlo;
+    const double rxmax = domain->regions[nregion]->extent_xhi;
+    const double rymin = domain->regions[nregion]->extent_ylo;
+    const double rymax = domain->regions[nregion]->extent_yhi;
+    const double rzmin = domain->regions[nregion]->extent_zlo;
+    const double rzmax = domain->regions[nregion]->extent_zhi;
+
+    if (rxmin > xmin) xmin = (rxmin > xmax) ? xmax : rxmin;
+    if (rxmax < xmax) xmax = (rxmax < xmin) ? xmin : rxmax;
+    if (rymin > ymin) ymin = (rymin > ymax) ? ymax : rymin;
+    if (rymax < ymax) ymax = (rymax < ymin) ? ymin : rymax;
+    if (rzmin > zmin) zmin = (rzmin > zmax) ? zmax : rzmin;
+    if (rzmax < zmax) zmax = (rzmax < zmin) ? zmin : rzmax;
+  }
+
   // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox
   // overlap = any part of a unit cell (face,edge,pt) in common with my subbox
   // in lattice space, subbox is a tilted box
@@ -751,15 +769,32 @@ void CreateAtoms::add_lattice()
   // convert lattice coords to box coords
   // add atom or molecule (on each basis point) if it meets all criteria
 
-  double **basis = domain->lattice->basis;
-  double x[3],lamda[3];
-  double *coord;
+  const double * const * const basis = domain->lattice->basis;
+
+  // rough estimate of total time used for create atoms.
+  // one inner loop takes about 25ns on a typical desktop CPU core in 2019
+  double testimate = 2.5e-8/3600.0; // convert seconds to hours
+  testimate *= static_cast<double>(khi-klo+1);
+  testimate *= static_cast<double>(jhi-jlo+1);
+  testimate *= static_cast<double>(ihi-ilo+1);
+  testimate *= static_cast<double>(nbasis);
+  double maxestimate = 0.0;
+  MPI_Reduce(&testimate,&maxestimate,1,MPI_DOUBLE,MPI_MAX,0,world);
+
+  if ((comm->me == 0) && (maxestimate > 0.01)) {
+    if (screen) fprintf(screen,"WARNING: create_atoms will take "
+                        "approx. %.2f hours to complete\n",maxestimate);
+    if (logfile) fprintf(logfile,"WARNING: create_atoms will take "
+                         "approx. %.2f hours to complete\n",maxestimate);
+  }
 
   int i,j,k,m;
-  for (k = klo; k <= khi; k++)
-    for (j = jlo; j <= jhi; j++)
-      for (i = ilo; i <= ihi; i++)
+  for (k = klo; k <= khi; k++) {
+    for (j = jlo; j <= jhi; j++) {
+      for (i = ilo; i <= ihi; i++) {
         for (m = 0; m < nbasis; m++) {
+          double *coord;
+          double x[3],lamda[3];
 
           x[0] = i + basis[m][0];
           x[1] = j + basis[m][1];
@@ -794,8 +829,12 @@ void CreateAtoms::add_lattice()
           if (mode == ATOM) atom->avec->create_atom(basistype[m],x);
           else add_molecule(x);
         }
+      }
+    }
+  }
 }
 
+
 /* ----------------------------------------------------------------------
    add a randomly rotated molecule with its center at center
    if quat_user set, perform requested rotation

From 57df2d81e44487374cf842dd0b2e645053e0ccd2 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Wed, 9 Jan 2019 09:24:12 +0100
Subject: [PATCH 139/405] files for soft lj/class2 potentials

the source code for the three soft core class2 potentials
---
 src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp | 520 +++++++++++++++++
 src/USER-FEP/pair_lj_class2_coul_cut_soft.h   |  81 +++
 .../pair_lj_class2_coul_long_soft.cpp         | 543 ++++++++++++++++++
 src/USER-FEP/pair_lj_class2_coul_long_soft.h  |  82 +++
 src/USER-FEP/pair_lj_class2_soft.cpp          | 438 ++++++++++++++
 src/USER-FEP/pair_lj_class2_soft.h            |  69 +++
 6 files changed, 1733 insertions(+)
 create mode 100644 src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
 create mode 100644 src/USER-FEP/pair_lj_class2_coul_cut_soft.h
 create mode 100644 src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
 create mode 100644 src/USER-FEP/pair_lj_class2_coul_long_soft.h
 create mode 100644 src/USER-FEP/pair_lj_class2_soft.cpp
 create mode 100644 src/USER-FEP/pair_lj_class2_soft.h

diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
new file mode 100644
index 0000000000..4ce19aef6e
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
@@ -0,0 +1,520 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2_coul_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2CoulCutSoft::~PairLJClass2CoulCutSoft()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(cut_coul);
+      memory->destroy(cut_coulsq);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lambda);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,forcecoul,forcelj;
+  double factor_coul,factor_lj;
+  double denc, denlj, r4sig6;  
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq[itype][jtype]) {
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+           (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));        
+        } else forcelj = 0.0;
+
+        fpair = factor_coul*forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq[itype][jtype])
+            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+          else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+            evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+              offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
+  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::settings(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul_global = cut_lj_global;
+  else cut_coul_global = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_lj[i][j] = cut_lj_global;
+          cut_coul[i][j] = cut_coul_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 7) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double cut_lj_one = cut_lj_global;
+  double cut_coul_one = cut_coul_global;
+  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
+  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      cut_lj[i][j] = cut_lj_one;
+      lambda[i][j] = lambda_one;
+      cut_coul[i][j] = cut_coul_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/class2/coul/cut/soft requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2CoulCutSoft::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0*pow(denlj,-1.5) - 3.0*pow(denlj,-1.0));
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_coulsq[j][i] = cut_coulsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    // the tail and  pressure corrections are not exact but approximate
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+          fread(&cut_coul[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulCutSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2CoulCutSoft::single(int i, int j, int itype, int jtype,
+                                   double rsq,
+                                   double factor_coul, double factor_lj,
+                                   double &fforce)
+{
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+  
+  if (rsq < cut_coulsq[itype][jtype]) {
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+  } else forcecoul = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_coul*forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq[itype][jtype]) {
+    phicoul = force->qqrd2e *lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    eng += factor_coul*phicoul;
+  }
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * epsilon[itype][jtype] *
+      (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2CoulCutSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
+
diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h
new file mode 100644
index 0000000000..d4d8c264b5
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h
@@ -0,0 +1,81 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/coul/cut/soft,PairLJClass2CoulCutSoft)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_SOFT_H
+#define LMP_PAIR_LJ_CLASS2_COUL_CUT_SOFT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2CoulCutSoft : public Pair {
+ public:
+  PairLJClass2CoulCutSoft(class LAMMPS *);
+  virtual ~PairLJClass2CoulCutSoft();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global,cut_coul_global;
+  double **cut_lj,**cut_ljsq;
+  double **cut_coul,**cut_coulsq;
+  double **epsilon,**sigma, **lambda;
+  double nlambda, alphalj, alphac;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/class2/coul/cut/soft requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Pair lj/class2/coul/cut/soft different lambda values in mix
+
+The value of lambda has to be the same for I J pairs.
+
+*/
diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
new file mode 100644
index 0000000000..13096a64c6
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
@@ -0,0 +1,543 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2_coul_long_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2CoulLongSoft::PairLJClass2CoulLongSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2CoulLongSoft::~PairLJClass2CoulLongSoft()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lambda);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction;
+  double rsq,r,forcecoul,forcelj;
+  double grij,expm2,prefactor,t,erfc;
+  double factor_coul,factor_lj;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
+            (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = prefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+              offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::settings(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,
+               "Pair style lj/class2/coul/long/soft requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2CoulLongSoft::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/class2/coul/long/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = epsilon[i][j] * (2.0*pow(denlj,-1.5) - 3.0*pow(denlj,-1.0));
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2CoulLongSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2CoulLongSoft::single(int i, int j, int itype, int jtype,
+                                    double rsq,
+                                    double factor_coul, double factor_lj,
+                                    double &fforce)
+{
+  double denc,r,denlj,r4sig6,grij,expm2,t,erfc,prefactor;
+  double fraction,forcecoul,forcelj,phicoul,philj;
+
+  if (rsq < cut_coulsq) {
+      r = sqrt(rsq);
+      grij = g_ewald * r;
+      expm2 = exp(-grij*grij);
+      t = 1.0 / (1.0 + EWALD_P*grij);
+      erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+      denc = sqrt(lj4[itype][jtype] + rsq);
+      prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+        (denc*denc*denc);
+      forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+      if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+  } else forcecoul = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
+      (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    phicoul = prefactor*erfc;
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * epsilon[itype][jtype] *
+      (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2CoulLongSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h
new file mode 100644
index 0000000000..c334ef19df
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h
@@ -0,0 +1,82 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/coul/long/soft,PairLJClass2CoulLongSoft)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_SOFT_H
+#define LMP_PAIR_LJ_CLASS2_COUL_LONG_SOFT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2CoulLongSoft : public Pair {
+ public:
+  PairLJClass2CoulLongSoft(class LAMMPS *);
+  virtual ~PairLJClass2CoulLongSoft();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global;
+  double **cut_lj,**cut_ljsq;
+  double cut_coul,cut_coulsq;
+  double **epsilon,**sigma, **lambda;
+  double nlambda, alphalj, alphac;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double g_ewald;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/class2/coul/long/soft requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/
diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp
new file mode 100644
index 0000000000..523123d983
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_soft.cpp
@@ -0,0 +1,438 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+  allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2Soft::~PairLJClass2Soft()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lambda);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(offset);
+      allocated=0;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2Soft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));
+        fpair = factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+          evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+
+  cut_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2Soft::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    // check the following expressions for etail_lj & ptail_ij they are not correct !
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);  
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+	               lambda[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2Soft::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                            double /*factor_coul*/, double factor_lj,
+                            double &fforce)
+{
+  double forcelj,philj;
+  double r4sig6, denlj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_lj*forcelj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    denlj = lj3[itype][jtype] + rsq*rsq*rsq / lj2[itype][jtype];
+    philj = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+      offset[itype][jtype];
+  } else philj = 0.0;
+  
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2Soft::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h
new file mode 100644
index 0000000000..24cb2527d5
--- /dev/null
+++ b/src/USER-FEP/pair_lj_class2_soft.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/soft,PairLJClass2Soft)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_SOFT_H
+#define LMP_PAIR_LJ_CLASS2_SOFT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2Soft : public Pair {
+ public:
+  PairLJClass2Soft(class LAMMPS *);
+  virtual ~PairLJClass2Soft();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **epsilon, **sigma, **lambda;
+  double nlambda, alphalj;
+  double **lj1,**lj2,**lj3,**offset;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+E: Illegal ... command
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+Self-explanatory.  Check the input script or data file.
+
+E: Pair lj/cut/soft different lambda values in mix
+The value of lambda has to be the same for I J pairs.
+
+*/
\ No newline at end of file

From 31a712b510f4ad0ebd62c25f6c5dac2a0f782b73 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Wed, 9 Jan 2019 09:50:32 +0100
Subject: [PATCH 140/405] Update Install.sh

Addition of the six files for the class 2 potentials in the end of Install.sh
---
 src/USER-FEP/Install.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/USER-FEP/Install.sh b/src/USER-FEP/Install.sh
index 09c2024ad2..c6e7a53aa1 100755
--- a/src/USER-FEP/Install.sh
+++ b/src/USER-FEP/Install.sh
@@ -50,4 +50,10 @@ action pair_morse_soft.cpp
 action pair_morse_soft.h
 action pair_tip4p_long_soft.cpp           pppm_tip4p.cpp
 action pair_tip4p_long_soft.h             pppm_tip4p.cpp
+action pair_lj_class2_soft.cpp
+action pair_lj_class2_soft.h
+action pair_lj_class2_coul_cut_soft.cpp
+action pair_lj_class2_coul_cut_soft.h
+action pair_lj_class2_coul_long_soft.cpp  pppm.cpp
+action pair_lj_class2_coul_long_soft.h    pppm.cpp
 

From 4377662a1e4b379a0fe49a96573074b58a48067b Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <46537160+Adrian-Diaz@users.noreply.github.com>
Date: Wed, 9 Jan 2019 17:28:42 -0500
Subject: [PATCH 141/405] Added 4D memory grow routine

Added a 4D memory grow routine that will be required in possible future patches.
---
 src/memory.h | 47 +++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 47 insertions(+)

diff --git a/src/memory.h b/src/memory.h
index 20ea426f90..df942387fa 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -436,6 +436,53 @@ class Memory : protected Pointers {
                    const char *name)
   {fail(name); return NULL;}
 
+/* ----------------------------------------------------------------------
+  grow or shrink 1st dim of a 4d array
+  last 3 dims must stay the same
+  ------------------------------------------------------------------------- */
+
+  template <typename TYPE>
+  TYPE ****grow(TYPE ****&array, int n1, int n2, int n3, int n4,
+	  const char *name)
+  {
+	  if (array == NULL) return create(array, n1, n2, n3, n4, name);
+
+	  bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4;
+	  TYPE *data = (TYPE *)srealloc(array[0][0][0], nbytes, name);
+	  nbytes = ((bigint) sizeof(TYPE *)) * n1*n2*n3;
+	  TYPE **cube = (TYPE **)srealloc(array[0][0], nbytes, name);
+	  nbytes = ((bigint) sizeof(TYPE **)) * n1*n2;
+	  TYPE ***plane = (TYPE ***)srealloc(array[0], nbytes, name);
+	  nbytes = ((bigint) sizeof(TYPE ***)) * n1;
+	  array = (TYPE ****)srealloc(array, nbytes, name);
+
+	  int i, j, k;
+	  bigint m1, m2;
+	  bigint n = 0;
+	  for (i = 0; i < n1; i++) {
+		  m2 = ((bigint)i) * n2;
+		  array[i] = &plane[m2];
+		  for (j = 0; j < n2; j++) {
+			  m1 = ((bigint)i) * n2 + j;
+			  m2 = ((bigint)i) * n2*n3 + j*n3;
+			  plane[m1] = &cube[m2];
+			  for (k = 0; k < n3; k++) {
+				  m1 = ((bigint)i) * n2*n3 + j*n3 + k;
+				  cube[m1] = &data[n];
+				  n += n4;
+			  }
+		  }
+	  }
+	  return array;
+  }
+
+  template <typename TYPE>
+  TYPE *****grow(TYPE *****&array, int n1, int n2, int n3, int n4,
+	  const char *name)
+  {
+	  fail(name); return NULL;
+  }
+
 /* ----------------------------------------------------------------------
    destroy a 4d array
 ------------------------------------------------------------------------- */

From 8387b2953b8875c55c5e6d322a318db7126376f5 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 9 Jan 2019 23:14:24 -0700
Subject: [PATCH 142/405] bond_react:correctly delete internally-created fixes

---
 src/USER-MISC/fix_bond_react.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 45dccba868..e7dc816b8b 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -445,10 +445,10 @@ FixBondReact::~FixBondReact()
     delete [] exclude_group;
 
     // check nfix in case all fixes have already been deleted
-    if (id_fix1 == NULL && modify->nfix) modify->delete_fix(id_fix1);
+    if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1);
     delete [] id_fix1;
 
-    if (id_fix3 == NULL && modify->nfix) modify->delete_fix(id_fix3);
+    if (id_fix3 && modify->nfix) modify->delete_fix(id_fix3);
     delete [] id_fix3;
   }
 

From 48cbfc2b1b3c0b2accdd7873e8fdd9a104a42603 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 10 Jan 2019 09:09:09 +0100
Subject: [PATCH 143/405] Update README

---
 src/USER-FEP/README | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/USER-FEP/README b/src/USER-FEP/README
index 8c942a90d8..90e58f9e82 100644
--- a/src/USER-FEP/README
+++ b/src/USER-FEP/README
@@ -16,3 +16,7 @@ Pair style morse/soft was contributed by Stefan Paquay, s.paquay at tue.nl
 Applied Physics/Theory of Polymers and Soft Matter,
 Eindhoven University of Technology (TU/e), The Netherlands
 Contact him in case of problems with this pair style.
+
+Pair styles lj/class2/soft were contributed by Evangelos Voyiatzis at 
+Technical University of Darmstadt (e.voyiatzis at theo.chemie.tu-darmstadt.de)
+Contact him in case of problems with these pair styles.

From 6fbd0c08ccb8b98d9c160527805221c737f3114f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Jan 2019 09:18:55 -0500
Subject: [PATCH 144/405] if we want to check for C++ includes, we should now
 check for cmath not math.h

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2c7723ab5d..b3bae8fd4a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -756,7 +756,7 @@ endif()
 # Basic system tests (standard libraries, headers, functions, types)   #
 ########################################################################
 include(CheckIncludeFileCXX)
-foreach(HEADER math.h)
+foreach(HEADER cmath)
   check_include_file_cxx(${HEADER} FOUND_${HEADER})
   if(NOT FOUND_${HEADER})
     message(FATAL_ERROR "Could not find needed header - ${HEADER}")

From 6f8c544a7d86c64b5044edfd64d477fdcfeb4f3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Jan 2019 17:03:32 -0500
Subject: [PATCH 145/405] add option to `print_var_error()` function to
 delegate errors to error->one() instead of error->all()

this change is applied to cases that may happen on individual ranks only, e.g. out-of-range access, division by zero, invalid argument.
---
 src/variable.cpp | 52 ++++++++++++++++++++++++++++--------------------
 src/variable.h   |  2 +-
 2 files changed, 31 insertions(+), 23 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 9c837719f2..2b15e1570f 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1352,7 +1352,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > compute->size_vector &&
               compute->size_vector_variable == 0)
             print_var_error(FLERR,"Variable formula compute vector "
-                            "is accessed out-of-range",ivar);
+                            "is accessed out-of-range",ivar,0);
           if (update->whichflag == 0) {
             if (compute->invoked_vector != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between runs "
@@ -1381,10 +1381,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > compute->size_array_rows &&
               compute->size_array_rows_variable == 0)
             print_var_error(FLERR,"Variable formula compute array "
-                            "is accessed out-of-range",ivar);
+                            "is accessed out-of-range",ivar,0);
           if (index2 > compute->size_array_cols)
             print_var_error(FLERR,"Variable formula compute array "
-                            "is accessed out-of-range",ivar);
+                            "is accessed out-of-range",ivar,0);
           if (update->whichflag == 0) {
             if (compute->invoked_array != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between runs "
@@ -1494,7 +1494,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
           if (index2 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute "
-                            "array is accessed out-of-range",ivar);
+                            "array is accessed out-of-range",ivar,0);
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
@@ -1555,7 +1555,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
                             "vector-style variable formula",ivar);
           if (index1 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute array "
-                            "is accessed out-of-range",ivar);
+                            "is accessed out-of-range",ivar,0);
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
@@ -1649,7 +1649,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > fix->size_vector &&
               fix->size_vector_variable == 0)
             print_var_error(FLERR,"Variable formula fix vector is "
-                            "accessed out-of-range",ivar);
+                            "accessed out-of-range",ivar,0);
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
             print_var_error(FLERR,"Fix in variable not computed "
                             "at a compatible time",ivar);
@@ -1671,10 +1671,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > fix->size_array_rows &&
               fix->size_array_rows_variable == 0)
             print_var_error(FLERR,"Variable formula fix array is "
-                            "accessed out-of-range",ivar);
+                            "accessed out-of-range",ivar,0);
           if (index2 > fix->size_array_cols)
             print_var_error(FLERR,"Variable formula fix array is "
-                            "accessed out-of-range",ivar);
+                            "accessed out-of-range",ivar,0);
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
             print_var_error(FLERR,"Fix in variable not computed at a "
                             "compatible time",ivar);
@@ -1775,7 +1775,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
           if (index2 > fix->size_peratom_cols)
             print_var_error(FLERR,"Variable formula fix array is "
-                            "accessed out-of-range",ivar);
+                            "accessed out-of-range",ivar,0);
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
             print_var_error(FLERR,"Fix in variable not computed "
@@ -1822,7 +1822,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
                             "equal-style variable formula",ivar);
           if (index1 > fix->size_peratom_cols)
             print_var_error(FLERR,"Variable formula fix array "
-                            "is accessed out-of-range",ivar);
+                            "is accessed out-of-range",ivar,0);
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
             print_var_error(FLERR,"Fix in variable not computed at "
@@ -2202,18 +2202,18 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             argstack[nargstack++] = value1 * value2;
           else if (opprevious == DIVIDE) {
             if (value2 == 0.0)
-              print_var_error(FLERR,"Divide by 0 in variable formula",ivar);
+              print_var_error(FLERR,"Divide by 0 in variable formula",ivar,0);
             argstack[nargstack++] = value1 / value2;
           } else if (opprevious == MODULO) {
             if (value2 == 0.0)
-              print_var_error(FLERR,"Modulo 0 in variable formula",ivar);
+              print_var_error(FLERR,"Modulo 0 in variable formula",ivar,0);
             argstack[nargstack++] = fmod(value1,value2);
           } else if (opprevious == CARAT) {
             if (value2 == 0.0)
               argstack[nargstack++] = 1.0;
             else if ((value1 == 0.0) && (value2 < 0.0))
               print_var_error(FLERR,"Invalid power expression in "
-                              "variable formula",ivar);
+                              "variable formula",ivar,0);
             else argstack[nargstack++] = pow(value1,value2);
           } else if (opprevious == UNARY) {
             argstack[nargstack++] = -value2;
@@ -3372,7 +3372,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     else {
       if (value1 < 0.0)
         print_var_error(FLERR,"Sqrt of negative value in "
-                        "variable formula",ivar);
+                        "variable formula",ivar,0);
       argstack[nargstack++] = sqrt(value1);
     }
 
@@ -3388,7 +3388,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     else {
       if (value1 <= 0.0)
         print_var_error(FLERR,"Log of zero/negative value in "
-                        "variable formula",ivar);
+                        "variable formula",ivar,0);
       argstack[nargstack++] = log(value1);
     }
   } else if (strcmp(word,"log") == 0) {
@@ -3398,7 +3398,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     else {
       if (value1 <= 0.0)
         print_var_error(FLERR,"Log of zero/negative value in "
-                        "variable formula",ivar);
+                        "variable formula",ivar,0);
       argstack[nargstack++] = log10(value1);
     }
   } else if (strcmp(word,"abs") == 0) {
@@ -3429,7 +3429,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     if (tree) newtree->type = ASIN;
     else {
       if (value1 < -1.0 || value1 > 1.0)
-        print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar);
+        print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar,0);
       argstack[nargstack++] = asin(value1);
     }
   } else if (strcmp(word,"acos") == 0) {
@@ -3438,7 +3438,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     if (tree) newtree->type = ACOS;
     else {
       if (value1 < -1.0 || value1 > 1.0)
-        print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar);
+        print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar,0);
       argstack[nargstack++] = acos(value1);
     }
   } else if (strcmp(word,"atan") == 0) {
@@ -4032,7 +4032,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       } else if (index && compute->array_flag) {
         if (index > compute->size_array_cols)
           print_var_error(FLERR,"Variable formula compute array "
-                          "is accessed out-of-range",ivar);
+                          "is accessed out-of-range",ivar,0);
         if (update->whichflag == 0) {
           if (compute->invoked_array != update->ntimestep)
             print_var_error(FLERR,"Compute used in variable between runs "
@@ -4652,14 +4652,22 @@ char *Variable::find_next_comma(char *str)
 ------------------------------------------------------------------------- */
 
 void Variable::print_var_error(const char *srcfile, int lineno,
-                               const char *errmsg, int ivar)
+                               const char *errmsg, int ivar, int global)
 {
   if ((ivar >= 0) && (ivar < nvar)) {
     char msg[128];
 
     snprintf(msg,128,"Variable %s: %s",names[ivar],errmsg);
-    error->all(srcfile,lineno,msg);
-  } else error->all(srcfile,lineno,errmsg);
+    if (global)
+      error->all(srcfile,lineno,msg);
+    else
+      error->one(srcfile,lineno,msg);
+  } else {
+    if (global)
+      error->all(srcfile,lineno,errmsg);
+    else
+      error->one(srcfile,lineno,errmsg);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/variable.h b/src/variable.h
index f0f3b2e6b6..a37ee4cff7 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -125,7 +125,7 @@ class Variable : protected Pointers {
   double constant(char *);
   int parse_args(char *, char **);
   char *find_next_comma(char *);
-  void print_var_error(const char *, int, const char *, int);
+  void print_var_error(const char *, int, const char *, int, int global=1);
   void print_tree(Tree *, int);
 };
 

From bedbf408f7d47820b9d98bc914468ac7b5488727 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Jan 2019 17:10:48 -0500
Subject: [PATCH 146/405] use per-target unique temporary name to avoid
 corruption when creating lmpinstalledpkgs.h from concurrent builds

---
 src/Makefile | 19 ++++++++++---------
 1 file changed, 10 insertions(+), 9 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index c58d5bd9eb..d7b5a9e702 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -13,6 +13,7 @@ ARLIB =  liblammps_$@.a
 SHLIB =	 liblammps_$@.so
 ARLINK = liblammps.a
 SHLINK = liblammps.so
+TMPNAME= tmp_$@_name
 
 OBJDIR =   Obj_$@
 OBJSHDIR = Obj_shared_$@
@@ -154,17 +155,17 @@ help:
 
 lmpinstalledpkgs.h: $(SRC) $(INC)
 	@echo 'Gathering installed package information (may take a little while)'
-	@echo '#ifndef LMP_INSTALLED_PKGS_H' >  lmpinstalledpkgs.tmp
-	@echo '#define LMP_INSTALLED_PKGS_H' >> lmpinstalledpkgs.tmp
-	@echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> lmpinstalledpkgs.tmp
+	@echo '#ifndef LMP_INSTALLED_PKGS_H' >  ${TMPNAME}.lmpinstalled
+	@echo '#define LMP_INSTALLED_PKGS_H' >> ${TMPNAME}.lmpinstalled
+	@echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> ${TMPNAME}.lmpinstalled
 	@for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \
-             [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done
-	@echo ' NULL };' >> lmpinstalledpkgs.tmp
-	@echo '#endif' >> lmpinstalledpkgs.tmp
+             [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> ${TMPNAME}.lmpinstalled || :; done
+	@echo ' NULL };' >> ${TMPNAME}.lmpinstalled
+	@echo '#endif' >> ${TMPNAME}.lmpinstalled
 	@if [ -f lmpinstalledpkgs.h ]; \
-          then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \
-	        mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \
-        else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi
+          then test "`diff --brief ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h`" != "" && \
+	        mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h || rm ${TMPNAME}.lmpinstalled ; \
+        else mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h ; fi
 
 # Build LAMMPS in one of 4 modes
 # exe =   exe with static compile in Obj_machine (default)

From 4155b88468b8d7e83b89d10f082cf0f89fb4f880 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Jan 2019 16:51:30 -0500
Subject: [PATCH 147/405] fix 2 bugs in fix bond/react

- correct logic when deleting internal fix
- remove line attempting to dele a callback to Atom(), that was never added
---
 src/USER-MISC/fix_bond_react.cpp | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index e7dc816b8b..9bedb66f3e 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -379,9 +379,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
 FixBondReact::~FixBondReact()
 {
-  // unregister callbacks to this fix from Atom class
-  atom->delete_callback(id,0);
-
   for (int i = 0; i < nreacts; i++) {
     delete random[i];
   }
@@ -452,7 +449,7 @@ FixBondReact::~FixBondReact()
     delete [] id_fix3;
   }
 
-  if (id_fix2 == NULL && modify->nfix) modify->delete_fix(id_fix2);
+  if (id_fix2 && modify->nfix) modify->delete_fix(id_fix2);
   delete [] id_fix2;
 
   delete [] statted_id;

From cf00346db482df36b5abeee0aa899e50c4aa33d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Jan 2019 16:52:40 -0500
Subject: [PATCH 148/405] detect when something tries to delete a callback that
 was never added

---
 src/atom.cpp | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 315097261b..9958fefc88 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -2044,9 +2044,7 @@ void Atom::delete_callback(const char *id, int flag)
 {
   if (id == NULL) return;
 
-  int ifix;
-  for (ifix = 0; ifix < modify->nfix; ifix++)
-    if (strcmp(id,modify->fix[ifix]->id) == 0) break;
+  int ifix = modify->find_fix(id);
 
   // compact the list of callbacks
 
@@ -2054,6 +2052,8 @@ void Atom::delete_callback(const char *id, int flag)
     int match;
     for (match = 0; match < nextra_grow; match++)
       if (extra_grow[match] == ifix) break;
+    if ((nextra_grow == 0) || (match == nextra_grow))
+      error->all(FLERR,"Trying to delete non-existent Atom::grow() callback");
     for (int i = match; i < nextra_grow-1; i++)
       extra_grow[i] = extra_grow[i+1];
     nextra_grow--;
@@ -2062,6 +2062,8 @@ void Atom::delete_callback(const char *id, int flag)
     int match;
     for (match = 0; match < nextra_restart; match++)
       if (extra_restart[match] == ifix) break;
+    if ((nextra_restart == 0) || (match == nextra_restart))
+      error->all(FLERR,"Trying to delete non-existent Atom::restart() callback");
     for (int i = match; i < nextra_restart-1; i++)
       extra_restart[i] = extra_restart[i+1];
     nextra_restart--;
@@ -2070,6 +2072,8 @@ void Atom::delete_callback(const char *id, int flag)
     int match;
     for (match = 0; match < nextra_border; match++)
       if (extra_border[match] == ifix) break;
+    if ((nextra_border == 0) || (match == nextra_border))
+      error->all(FLERR,"Trying to delete non-existent Atom::border() callback");
     for (int i = match; i < nextra_border-1; i++)
       extra_border[i] = extra_border[i+1];
     nextra_border--;

From 15b475690c22fdf5d8bb2fb15152570e922477b6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Jan 2019 17:09:30 -0500
Subject: [PATCH 149/405] fix memory leak in fix bond/react

---
 src/USER-MISC/fix_bond_react.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 9bedb66f3e..d705cba1ca 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -393,6 +393,7 @@ FixBondReact::~FixBondReact()
   memory->destroy(edge);
   memory->destroy(equivalences);
   memory->destroy(reverse_equiv);
+  memory->destroy(landlocked_atoms);
   memory->destroy(custom_edges);
   memory->destroy(delete_atoms);
 
@@ -431,7 +432,6 @@ FixBondReact::~FixBondReact()
     memory->destroy(restore);
     memory->destroy(glove);
     memory->destroy(pioneers);
-    memory->destroy(landlocked_atoms);
     memory->destroy(local_mega_glove);
     memory->destroy(ghostly_mega_glove);
   }

From a3b45d789a6253b9d61f302508adbf6bf037f660 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Jan 2019 10:08:06 -0500
Subject: [PATCH 150/405] correct local/aligned storage issue in airebo/intel
 macros for vecorization

---
 src/USER-INTEL/intel_intrinsics_airebo.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h
index b20f9c8ad1..2b55b41ad1 100644
--- a/src/USER-INTEL/intel_intrinsics_airebo.h
+++ b/src/USER-INTEL/intel_intrinsics_airebo.h
@@ -1027,7 +1027,7 @@ VEC_INLINE inline __m256 _mm256_compress_ps(__m256 mask, __m256 a) {
   _mm256_store_ps(a_buf, a);
   int k = 0;
   for (int i = 0; i < 8; i++) {
-    if (mask[i]) {
+    if (mask_buf[i]) {
       dst_buf[k++] = a_buf[i];
     }
   }
@@ -1052,7 +1052,7 @@ VEC_INLINE inline __m256 _mm256_expand_ps(__m256 mask, __m256 a) {
   _mm256_store_ps(a_buf, a);
   int k = 0;
   for (int i = 0; i < 8; i++) {
-    if (mask[i]) {
+    if (mask_buf[i]) {
       dst_buf[i] = a_buf[k++];
     }
   }

From b0af54ac374f90adb28c0b5a22f2f92495c2a21e Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 13 Jan 2019 00:07:03 -0700
Subject: [PATCH 151/405] bond/react:limit reaction occurrences

---
 doc/src/fix_bond_react.txt       |  7 +++++--
 src/USER-MISC/fix_bond_react.cpp | 23 ++++++++++++++++-------
 src/USER-MISC/fix_bond_react.h   |  2 +-
 3 files changed, 22 insertions(+), 10 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 8f71cd14ec..9c82e2f0ff 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -36,10 +36,12 @@ react = mandatory argument indicating new reaction specification :l
   template-ID(post-reacted) = ID of a molecule template containing post-reaction topology :l
   map_file = name of file specifying corresponding atom-IDs in the pre- and post-reacted templates :l
   zero or more individual keyword/value pairs may be appended to each react argument :l
-  individual_keyword = {prob} or {stabilize_steps} or {update_edges} :l
+  individual_keyword = {prob} or {max_rxn} or {stabilize_steps} or {update_edges} :l
     {prob} values = fraction seed
       fraction = initiate reaction with this probability if otherwise eligible
       seed = random number seed (positive integer)
+    {max_rxn} value = N
+      N = maximum number of reactions allowed to occur
     {stabilize_steps} value = timesteps
       timesteps = number of timesteps to apply the internally-created "nve/limit"_fix_nve_limit.html fix to reacting atoms
     {update_edges} value = {none} or {charges} or {custom}
@@ -285,7 +287,8 @@ The {prob} keyword can affect whether an eligible reaction actually
 occurs. The fraction setting must be a value between 0.0 and 1.0. A
 uniform random number between 0.0 and 1.0 is generated and the
 eligible reaction only occurs if the random number is less than the
-fraction.
+fraction. Up to N reactions are permitted to occur, as optionally
+specified by the {max_rxn} keyword.
 
 The {stabilize_steps} keyword allows for the specification of how many
 timesteps a reaction site is stabilized before being returned to the
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index e7dc816b8b..4d4642f102 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -161,6 +161,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(unreacted_mol,nreacts,"bond/react:unreacted_mol");
   memory->create(reacted_mol,nreacts,"bond/react:reacted_mol");
   memory->create(fraction,nreacts,"bond/react:fraction");
+  memory->create(max_rxn,nreacts,"bond/react:max_rxn");
   memory->create(seed,nreacts,"bond/react:seed");
   memory->create(limit_duration,nreacts,"bond/react:limit_duration");
   memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag");
@@ -179,6 +180,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < nreacts; i++) {
     fraction[i] = 1;
     seed[i] = 12345;
+    max_rxn[i] = BIG;
     stabilize_steps_flag[i] = 0;
     update_edges_flag[i] = 0;
     // set default limit duration to 60 timesteps
@@ -244,6 +246,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
         if (seed[rxn] <= 0) error->all(FLERR,"Illegal fix bond/react command: "
                                        "probability seed must be positive");
         iarg += 3;
+      } else if (strcmp(arg[iarg],"max_rxn") == 0) {
+	      if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: "
+	      			                        "'max_rxn' has too few arguments");
+	      max_rxn[rxn] = force->inumeric(FLERR,arg[iarg+1]);
+	      if (max_rxn[rxn] < 0) error->all(FLERR,"Illegal fix bond/react command: "
+	      				                         "'max_rxn' cannot be negative");
+	      iarg += 2;
       } else if (strcmp(arg[iarg],"stabilize_steps") == 0) {
         if (stabilization_flag == 0) error->all(FLERR,"Stabilize_steps keyword "
                                                 "used without stabilization keyword");
@@ -379,9 +388,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
 FixBondReact::~FixBondReact()
 {
-  // unregister callbacks to this fix from Atom class
-  atom->delete_callback(id,0);
-
   for (int i = 0; i < nreacts; i++) {
     delete random[i];
   }
@@ -396,6 +402,7 @@ FixBondReact::~FixBondReact()
   memory->destroy(edge);
   memory->destroy(equivalences);
   memory->destroy(reverse_equiv);
+  memory->destroy(landlocked_atoms);
   memory->destroy(custom_edges);
   memory->destroy(delete_atoms);
 
@@ -405,6 +412,7 @@ FixBondReact::~FixBondReact()
   memory->destroy(reacted_mol);
   memory->destroy(fraction);
   memory->destroy(seed);
+  memory->destroy(max_rxn);
   memory->destroy(limit_duration);
   memory->destroy(stabilize_steps_flag);
   memory->destroy(update_edges_flag);
@@ -434,7 +442,6 @@ FixBondReact::~FixBondReact()
     memory->destroy(restore);
     memory->destroy(glove);
     memory->destroy(pioneers);
-    memory->destroy(landlocked_atoms);
     memory->destroy(local_mega_glove);
     memory->destroy(ghostly_mega_glove);
   }
@@ -452,7 +459,7 @@ FixBondReact::~FixBondReact()
     delete [] id_fix3;
   }
 
-  if (id_fix2 == NULL && modify->nfix) modify->delete_fix(id_fix2);
+  if (id_fix2 && modify->nfix) modify->delete_fix(id_fix2);
   delete [] id_fix2;
 
   delete [] statted_id;
@@ -748,6 +755,7 @@ void FixBondReact::post_integrate()
 
   int j;
   for (rxnID = 0; rxnID < nreacts; rxnID++) {
+    if (max_rxn[rxnID] <= reaction_count_total[rxnID]) continue;
     for (int ii = 0; ii < nall; ii++) {
       partner[ii] = 0;
       finalpartner[ii] = 0;
@@ -1148,12 +1156,13 @@ void FixBondReact::superimpose_algorithm()
   for (int i = 0; i < nreacts; i++)
     reaction_count_total[i] += reaction_count[i];
 
-  // this assumes compute_vector is called from process 0
-  // ...so doesn't bother to bcast ghostly_rxn_count
   if (me == 0)
     for (int i = 0; i < nreacts; i++)
       reaction_count_total[i] += ghostly_rxn_count[i];
 
+  //  bcast ghostly_rxn_count
+  MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world);
+
   // this updates topology next step
   next_reneighbor = update->ntimestep;
 
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index d6e7b785e7..2b85bbd281 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -54,7 +54,7 @@ class FixBondReact : public Fix {
   FILE *fp;
   int *iatomtype,*jatomtype;
   int *seed;
-  double **cutsq,*fraction;
+  double **cutsq,*fraction,*max_rxn;
   tagint lastcheck;
   int stabilization_flag;
   int custom_exclude_flag;

From 261122d59ca04b61e99a1d3100e068e362e73d97 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Jan 2019 09:43:13 +0100
Subject: [PATCH 152/405] Update README

---
 examples/USER/fep/README | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/examples/USER/fep/README b/examples/USER/fep/README
index 187c26be80..64c46f2b03 100644
--- a/examples/USER/fep/README
+++ b/examples/USER/fep/README
@@ -9,3 +9,6 @@ compute fep examples
 
 * `CC-CO` -- free energy difference of transforming ethane into
   methanol, in water (more complex). FEP, TI and BAR methods.
+  
+* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol.
+  The hexane is described by the lj/class2/coul/long/soft potential.

From 62b4c69360b20c293c0d3d1a455d7882eddfdd61 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Jan 2019 09:48:40 +0100
Subject: [PATCH 153/405] Create in.insertion

---
 .../USER/fep/C7inEthanol/fep01/in.insertion   | 57 +++++++++++++++++++
 1 file changed, 57 insertions(+)
 create mode 100644 examples/USER/fep/C7inEthanol/fep01/in.insertion

diff --git a/examples/USER/fep/C7inEthanol/fep01/in.insertion b/examples/USER/fep/C7inEthanol/fep01/in.insertion
new file mode 100644
index 0000000000..243d837515
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep01/in.insertion
@@ -0,0 +1,57 @@
+# LAMMPS atomistic input script
+
+echo            screen
+units           real
+atom_style      full
+
+pair_style      hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
+bond_style      class2
+angle_style     class2
+dihedral_style  class2
+improper_style  class2
+pair_modify     mix sixthpower tail yes
+special_bonds   lj/coul 0 0 1
+
+read_data       data.init_conf_without_heptane
+
+pair_coeff    1    6  lj/class2/coul/long/soft   0.054 4.01 0.0
+pair_coeff    2    6  lj/class2/coul/long/soft   0.054 4.01 0.0
+pair_coeff    3    6  lj/class2/coul/long/soft   0.10615754 3.80912744 0.0
+pair_coeff    4    6  lj/class2/coul/long/soft   0.02333374 3.66909137 0.0
+pair_coeff    5    6  lj/class2/coul/long/soft   0.00108740 3.57275476 0.0
+
+pair_coeff    1    7  lj/class2/coul/long/soft   0.054 4.01 0.0
+pair_coeff    2    7  lj/class2/coul/long/soft   0.054 4.01 0.0
+pair_coeff    3    7  lj/class2/coul/long/soft   0.10615754 3.80912744 0.0
+pair_coeff    4    7  lj/class2/coul/long/soft   0.02333374 3.66909137 0.0
+pair_coeff    5    7  lj/class2/coul/long/soft   0.00108740 3.57275476 0.0
+
+pair_coeff    1    8  lj/class2/coul/long/soft   0.02333374 3.66909137 0.0
+pair_coeff    2    8  lj/class2/coul/long/soft   0.02333374 3.66909137 0.0
+pair_coeff    3    8  lj/class2/coul/long/soft   0.06151694 3.31892497 0.0
+pair_coeff    4    8  lj/class2/coul/long/soft   0.02 2.995 0.0
+pair_coeff    5    8  lj/class2/coul/long/soft   0.00158519 2.66932028 0.0
+
+timestep        1.0
+kspace_style    pppm 1.0e-5
+
+variable lambda equal ramp(0.0,1.0)
+variable q1 equal -0.1590*v_lambda
+variable q2 equal -0.1060*v_lambda
+variable q3 equal  0.0530*v_lambda
+
+fix ADAPT all adapt/fep 10 &
+  pair lj/class2/coul/long/soft lambda 1*5 6*8 v_lambda &
+  atom charge 6 v_q1 &
+  atom charge 7 v_q2 &
+  atom charge 8 v_q3 &
+  after yes
+
+thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
+thermo_modify line one
+thermo          100
+
+fix             1 all nvt temp 300 300 100
+run             100000
+
+write_data      data.after_heptane_insertion

From 16b8c94aae4cd6aacc8e772e60f08f0e583bbad7 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Jan 2019 09:49:37 +0100
Subject: [PATCH 154/405] Add files via upload

---
 .../fep01/data.init_conf_with_heptane         | 2783 +++++++++++++++++
 .../USER/fep/C7inEthanol/fep01/log.lammps     | 1125 +++++++
 2 files changed, 3908 insertions(+)
 create mode 100644 examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
 create mode 100644 examples/USER/fep/C7inEthanol/fep01/log.lammps

diff --git a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
new file mode 100644
index 0000000000..6483512de1
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
@@ -0,0 +1,2783 @@
+LAMMPS data file via write_data, version 27 Nov 2018, timestep = 1100100
+
+383 atoms
+8 atom types
+342 bonds
+9 bond types
+562 angles
+14 angle types
+534 dihedrals
+11 dihedral types
+348 impropers
+11 improper types
+
+-5.0514130135769175e-01 1.5783110029075640e+01 xlo xhi
+-8.0620338035756767e-01 1.5482047948350324e+01 ylo yhi
+-8.6275306635756799e-01 1.5425498262350324e+01 zlo zhi
+
+Masses
+
+1 12.0112
+2 12.0112
+3 15.9994
+4 1.00797
+5 1.00797
+6 12.0112
+7 12.0112
+8 1.00797
+
+Pair Coeffs # lj/class2/coul/long
+
+1 lj/class2/coul/long 0.054 4.01
+2 lj/class2/coul/long 0.054 4.01
+3 lj/class2/coul/long 0.24 3.535
+4 lj/class2/coul/long 0.02 2.995
+5 lj/class2/coul/long 0.013 1.098
+6 lj/class2/coul/long 0.054 4.01
+7 lj/class2/coul/long 0.054 4.01
+8 lj/class2/coul/long 0.02 2.995
+
+Bond Coeffs # class2
+
+1 1.53 299.67 -501.77 679.81
+2 1.101 345 -691.89 844.6
+3 1.101 345 -691.89 844.6
+4 1.42 400.395 -835.195 1313.01
+5 0.965 532.506 -1282.9 2004.77
+6 1.53 299.67 -501.77 679.81
+7 1.101 345 -691.89 844.6
+8 1.53 299.67 -501.77 679.81
+9 1.101 345 -691.89 844.6
+
+Angle Coeffs # class2
+
+1 110.77 41.453 -10.604 5.129
+2 107.66 39.641 -12.921 -2.4318
+3 110.77 41.453 -10.604 5.129
+4 111.27 54.5381 -8.3642 -13.0838
+5 107.66 39.641 -12.921 -2.4318
+6 108.728 58.5446 -10.8088 -12.4006
+7 105.8 52.7061 -12.109 -9.8681
+8 110.77 41.453 -10.604 5.129
+9 107.66 39.641 -12.921 -2.4318
+10 112.67 39.516 -7.443 -9.5583
+11 110.77 41.453 -10.604 5.129
+12 110.77 41.453 -10.604 5.129
+13 107.66 39.641 -12.921 -2.4318
+14 112.67 39.516 -7.443 -9.5583
+
+BondBond Coeffs
+
+1 3.3872 1.53 1.101
+2 5.3316 1.101 1.101
+3 3.3872 1.53 1.101
+4 11.4318 1.53 1.42
+5 5.3316 1.101 1.101
+6 23.1979 1.42 1.101
+7 -9.6879 1.42 0.965
+8 3.3872 1.53 1.101
+9 5.3316 1.101 1.101
+10 0 1.53 1.53
+11 3.3872 1.53 1.101
+12 3.3872 1.53 1.101
+13 5.3316 1.101 1.101
+14 0 1.53 1.53
+
+BondAngle Coeffs
+
+1 20.754 11.421 1.53 1.101
+2 18.103 18.103 1.101 1.101
+3 20.754 11.421 1.53 1.101
+4 2.6868 20.4033 1.53 1.42
+5 18.103 18.103 1.101 1.101
+6 55.327 4.6189 1.42 1.101
+7 28.58 18.9277 1.42 0.965
+8 20.754 11.421 1.53 1.101
+9 18.103 18.103 1.101 1.101
+10 8.016 8.016 1.53 1.53
+11 20.754 11.421 1.53 1.101
+12 20.754 11.421 1.53 1.101
+13 18.103 18.103 1.101 1.101
+14 8.016 8.016 1.53 1.53
+
+Dihedral Coeffs # class2
+
+1 -0.1432 0 0.0617 0 -0.1083 0
+2 -0.1435 0 0.253 0 -0.0905 0
+3 -0.6732 0 -0.4778 0 -0.167 0
+4 0.1863 0 -0.4338 0 -0.2121 0
+5 0 0 0.0316 0 -0.1681 0
+6 -0.1432 0 0.0617 0 -0.1083 0
+7 0 0 0.0514 0 -0.143 0
+8 0 0 0.0316 0 -0.1681 0
+9 0 0 0.0316 0 -0.1681 0
+10 -0.1432 0 0.0617 0 -0.1083 0
+11 0 0 0.0514 0 -0.143 0
+
+AngleAngleTorsion Coeffs
+
+1 -12.564 110.77 110.77
+2 -20.2006 110.77 111.27
+3 -12.1038 111.27 105.8
+4 -10.5093 108.728 105.8
+5 -16.164 110.77 112.67
+6 -12.564 110.77 110.77
+7 -22.045 112.67 112.67
+8 -16.164 112.67 110.77
+9 -16.164 112.67 110.77
+10 -12.564 110.77 110.77
+11 -22.045 112.67 112.67
+
+EndBondTorsion Coeffs
+
+1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.101 1.42
+3 -0.58 0.9004 0 0 0.5343 0.9025 1.53 0.965
+4 -1.7554 1.3145 0.2263 0.2493 0.6803 0 1.101 0.965
+5 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+7 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+8 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+9 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+10 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+11 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+
+MiddleBondTorsion Coeffs
+
+1 -14.261 -0.5322 -0.4864 1.53
+2 -16.7975 -1.2296 -0.275 1.53
+3 1.2472 0 0.7485 1.42
+4 0 0.9241 -0.5889 1.42
+5 -14.879 -3.6581 -0.3138 1.53
+6 -14.261 -0.5322 -0.4864 1.53
+7 -17.787 -7.1877 0 1.53
+8 -14.879 -3.6581 -0.3138 1.53
+9 -14.879 -3.6581 -0.3138 1.53
+10 -14.261 -0.5322 -0.4864 1.53
+11 -17.787 -7.1877 0 1.53
+
+BondBond13 Coeffs
+
+1 0 1.101 1.101
+2 0 1.101 1.42
+3 0 1.53 0.965
+4 0 1.101 0.965
+5 0 1.101 1.53
+6 0 1.101 1.101
+7 0 1.53 1.53
+8 0 1.53 1.101
+9 0 1.53 1.101
+10 0 1.101 1.101
+11 0 1.53 1.53
+
+AngleTorsion Coeffs
+
+1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+2 2.3668 2.492 -1.0122 -0.1892 0.4918 0.7273 110.77 111.27
+3 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.27 105.8
+4 -3.406 1.6396 0.0737 0 -0.281 -0.5944 108.728 105.8
+5 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67
+6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+8 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+9 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+10 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+
+Improper Coeffs # class2
+
+1 0 0
+2 0 0
+3 0 0
+4 0 0
+5 0 0
+6 0 0
+7 0 0
+8 0 0
+9 0 0
+10 0 0
+11 0 0
+
+AngleAngle Coeffs
+
+1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+3 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+4 0.1689 2.5926 3.9177 111.27 108.728 110.77
+5 2.4259 2.1283 2.4259 108.728 107.66 108.728
+6 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+7 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+9 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+10 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+11 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+
+Atoms # full
+
+266 1 4 5.2999999999999999e-02 1.6864256263249984e+00 3.9338060620105360e+00 2.1660446484538451e+00 3 2 1
+369 3 8 5.2999999999999999e-02 3.3919511835590943e-01 3.0096236406752253e+00 -2.5770783759613225e-01 -6 -4 1
+262 1 1 -1.5900000000000000e-01 6.5498274037974347e-01 4.1907594188897948e+00 2.4050161328305437e+00 3 2 1
+32 1 4 5.2999999999999999e-02 2.7301623259329730e+00 5.8422246585345166e+00 5.5163771763213223e+00 5 -1 -2
+109 1 1 -1.5900000000000000e-01 2.7961551958578061e+00 -2.2969882281549192e-01 3.2188699615959901e+00 3 2 -1
+368 3 8 5.2999999999999999e-02 2.0712023208108077e+00 3.0177796852734509e+00 -5.8999253600034041e-01 -6 -4 1
+265 1 4 5.2999999999999999e-02 3.9700241923613155e-01 3.7910255338969643e+00 3.3987341741926453e+00 3 2 1
+33 1 4 5.2999999999999999e-02 1.2162576164780894e+00 6.7486742879722721e+00 5.3541920309475231e+00 5 -1 -2
+263 1 2 2.7000000000000000e-02 4.8103594949677597e-01 5.7557856279469517e+00 2.3868716152095644e+00 3 2 1
+39 1 3 -5.5710000000000004e-01 2.2521850090997195e+00 1.3947926015289074e+00 6.8621803249373796e+00 1 1 -3
+112 1 4 5.2999999999999999e-02 2.4856857509546786e+00 5.1057788440507146e-01 3.9725913564313755e+00 3 2 -1
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diff --git a/examples/USER/fep/C7inEthanol/fep01/log.lammps b/examples/USER/fep/C7inEthanol/fep01/log.lammps
new file mode 100644
index 0000000000..fbd4a49a3e
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep01/log.lammps
@@ -0,0 +1,1125 @@
+LAMMPS (27 Nov 2018)
+# LAMMPS atomistic input script
+
+echo		screen
+  orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255)
+  4 by 2 by 2 MPI processor grid
+WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580)
+  reading atoms ...
+  383 atoms
+  reading velocities ...
+  383 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  9 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  reading bonds ...
+  342 bonds
+  reading angles ...
+  562 angles
+  reading dihedrals ...
+  534 dihedrals
+  reading impropers ...
+  348 impropers
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  10 = max # of special neighbors
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288287
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00279394
+  estimated relative force accuracy = 8.41388e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes
+Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
+       0            0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
+     100    799.51858    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
+     200    1111.1841    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
+     300    1459.1789    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
+     400    1415.1559    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
+     500    1489.9869    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
+     600    1372.2162    300.78589    2406.4287    4321.3892   -58.529306     -401.025        0.994    -0.158046    -0.105364     0.052682 
+     700    1273.4802    302.48787    1188.4083    4321.3892   -19.664773   -364.09847        0.993    -0.157887    -0.105258     0.052629 
+     800    1379.5701    324.19685     3525.573    4321.3892   -6.5601902   -375.71324        0.992    -0.157728    -0.105152     0.052576 
+     900    1417.4117    302.20264    580.80929    4321.3892   -31.492626   -375.60153        0.991    -0.157569    -0.105046     0.052523 
+    1000    1423.0943    288.09813   -3390.5518    4321.3892   -50.795041   -378.84358         0.99     -0.15741     -0.10494      0.05247 
+    1100    1339.6567    279.41478   -1585.8135    4321.3892   -65.305421   -383.46649        0.989    -0.157251    -0.104834     0.052417 
+    1200    1283.0804    297.57659   -5628.1846    4321.3892   -61.457533    -400.2989        0.988    -0.157092    -0.104728     0.052364 
+    1300    1374.8154    302.95867    2800.3971    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
+    1400    1548.7979    314.63757    169.32405    4321.3892   -9.2461401   -367.51433        0.986    -0.156774    -0.104516     0.052258 
+    1500    1543.4384    302.78598    2667.3171    4321.3892   -28.872419   -373.64556        0.985    -0.156615     -0.10441     0.052205 
+    1600    1505.9924     307.4754   -3144.1719    4321.3892   -42.805804   -392.91864        0.984    -0.156456    -0.104304     0.052152 
+    1700    1519.2347    291.11376   -51.878589    4321.3892   -44.622256    -376.1046        0.983    -0.156297    -0.104198     0.052099 
+    1800    1442.3107    297.91891    1568.4932    4321.3892   -38.314165   -377.54533        0.982    -0.156138    -0.104092     0.052046 
+    1900    1416.7513    299.44141   -3439.0539    4321.3892   -34.396006   -375.36079        0.981    -0.155979    -0.103986     0.051993 
+    2000    1320.1308    311.55135   -4036.9906    4321.3892   -38.635681   -393.38969         0.98     -0.15582     -0.10388      0.05194 
+    2100    1352.1874    294.77184    1722.2251    4321.3892   -52.682147   -388.32983        0.979    -0.155661    -0.103774     0.051887 
+    2200    1398.9382    275.77965   -798.41267    4321.3892   -87.333361   -401.35522        0.978    -0.155502    -0.103668     0.051834 
+    2300    1401.8526    288.31697    1440.4268    4321.3892   -95.443884    -423.7416        0.977    -0.155343    -0.103562     0.051781 
+    2400    1410.2793     300.6133    1047.3407    4321.3892   -67.450573   -409.74975        0.976    -0.155184    -0.103456     0.051728 
+    2500    1342.2665     304.4924    4512.7456    4321.3892   -46.485002   -393.20119        0.975    -0.155025     -0.10335     0.051675 
+    2600    1399.6709    304.59021   -1440.2459    4321.3892   -41.296463   -388.12403        0.974    -0.154866    -0.103244     0.051622 
+    2700    1393.5595    307.63992    1801.3517    4321.3892   -35.974699   -386.27487        0.973    -0.154707    -0.103138     0.051569 
+    2800    1416.1276    301.99824     680.3111    4321.3892   -37.283922   -381.16009        0.972    -0.154548    -0.103032     0.051516 
+    2900     1467.076    290.21584   -655.51621    4321.3892   -55.113989    -385.5739        0.971    -0.154389    -0.102926     0.051463 
+    3000    1507.7721    284.82664    2047.2406    4321.3892   -81.291143   -405.61453         0.97     -0.15423     -0.10282      0.05141 
+    3100    1470.3382    285.07726   -4149.6477    4321.3892   -85.012313   -409.62108        0.969    -0.154071    -0.102714     0.051357 
+    3200    1514.1911    299.64651    1428.5333    4321.3892   -52.958903   -394.15722        0.968    -0.153912    -0.102608     0.051304 
+    3300    1511.3429    311.60785    36.886282    4321.3892   -40.626937   -395.44527        0.967    -0.153753    -0.102502     0.051251 
+    3400    1570.8737    299.11947    3828.1184    4321.3892   -43.612199    -384.2104        0.966    -0.153594    -0.102396     0.051198 
+    3500    1588.4825    297.08441    2021.8438    4321.3892    -52.83333   -391.11427        0.965    -0.153435     -0.10229     0.051145 
+    3600    1514.3641    294.38448    510.47993    4321.3892   -76.148011   -411.35462        0.964    -0.153276    -0.102184     0.051092 
+    3700    1579.6325    267.42535    1976.3472    4321.3892   -92.292608   -396.80168        0.963    -0.153117    -0.102078     0.051039 
+    3800    1579.4417    305.93263   -2594.8587    4321.3892    -60.46367    -408.8198        0.962    -0.152958    -0.101972     0.050986 
+    3900    1556.0604    295.41636   -2413.3469    4321.3892   -39.598538   -375.98011        0.961    -0.152799    -0.101866     0.050933 
+    4000    1480.4195    291.39244     23.97447    4321.3892   -39.171532    -370.9712         0.96     -0.15264     -0.10176      0.05088 
+    4100    1427.5893    302.95007   -136.92129    4321.3892   -61.300632   -406.26062        0.959    -0.152481    -0.101654     0.050827 
+    4200    1507.0531     290.0336   -1924.0805    4321.3892    -78.49136   -408.74376        0.958    -0.152322    -0.101548     0.050774 
+    4300     1530.443    301.52983    1346.5118    4321.3892   -65.981817   -409.32462        0.957    -0.152163    -0.101442     0.050721 
+    4400    1522.4039    296.09695    2033.2832    4321.3892   -38.949103   -376.10565        0.956    -0.152004    -0.101336     0.050668 
+    4500    1469.3288    299.67261   -2870.5264    4321.3892   -36.881907   -378.10995        0.955    -0.151845     -0.10123     0.050615 
+    4600    1476.1078    317.35258   -43.577562    4321.3892   -46.136233   -407.49591        0.954    -0.151686    -0.101124     0.050562 
+    4700    1521.8164    285.69675   -2599.4101    4321.3892    -67.71719   -393.03135        0.953    -0.151527    -0.101018     0.050509 
+    4800    1567.0075    297.89711   -3002.7695    4321.3892   -82.138424   -421.34476        0.952    -0.151368    -0.100912     0.050456 
+    4900    1603.8725    292.54174    392.88991    4321.3892   -77.729344   -410.83769        0.951    -0.151209    -0.100806     0.050403 
+    5000    1596.5842    324.83308    522.49599    4321.3892   -37.736703    -407.6142         0.95     -0.15105      -0.1007      0.05035 
+    5100    1606.1392     312.9193    -878.4909    4321.3892   -35.650262   -391.96191        0.949    -0.150891    -0.100594     0.050297 
+    5200    1596.9711    301.10369    4932.6479    4321.3892    -53.77998   -396.63755        0.948    -0.150732    -0.100488     0.050244 
+    5300      1465.77    299.48781   -279.78852    4321.3892   -74.767934   -415.78555        0.947    -0.150573    -0.100382     0.050191 
+    5400    1373.2951    283.80778   -213.42159    4321.3892   -98.619463   -421.78271        0.946    -0.150414    -0.100276     0.050138 
+    5500    1420.5231    264.12997   -2228.6488    4321.3892   -130.10614   -430.86286        0.945    -0.150255     -0.10017     0.050085 
+    5600    1515.9938    266.04428   -2171.6706    4321.3892   -108.55638   -411.49288        0.944    -0.150096    -0.100064     0.050032 
+    5700      1549.72    276.23021    1058.2904    4321.3892    -77.55162   -392.08652        0.943    -0.149937    -0.099958     0.049979 
+    5800    1522.7747    296.33023    2834.8108    4321.3892   -52.620617    -390.0428        0.942    -0.149778    -0.099852     0.049926 
+    5900    1501.6416    310.56588    2024.1237    4321.3892   -35.466522    -389.0984        0.941    -0.149619    -0.099746     0.049873 
+    6000    1518.1573    305.31866    90.498107    4321.3892   -37.024388   -384.68142         0.94     -0.14946     -0.09964      0.04982 
+    6100    1492.5011    298.08903    1653.7952    4321.3892   -59.680839    -399.1057        0.939    -0.149301    -0.099534     0.049767 
+    6200     1441.766    282.17236   -1566.1626    4321.3892   -77.565829   -398.86687        0.938    -0.149142    -0.099428     0.049714 
+    6300    1425.2832    297.96681   -2194.5697    4321.3892   -58.623811   -397.90951        0.937    -0.148983    -0.099322     0.049661 
+    6400    1555.6883    320.41355    286.39321    4321.3892   -19.662831   -384.50795        0.936    -0.148824    -0.099216     0.049608 
+    6500    1569.0293    301.95644   -1411.1846    4321.3892    -24.09389   -367.92246        0.935    -0.148665     -0.09911     0.049555 
+    6600    1459.2486    303.94603    428.05651    4321.3892   -48.559803   -394.65386        0.934    -0.148506    -0.099004     0.049502 
+    6700    1407.3379    307.53794     1933.383    4321.3892   -65.054887   -415.23894        0.933    -0.148347    -0.098898     0.049449 
+    6800    1396.4378    283.43758   -1552.7689    4321.3892   -67.772351   -390.51406        0.932    -0.148188    -0.098792     0.049396 
+    6900     1312.334    294.20856   -86.309891    4321.3892   -60.748487   -395.75478        0.931    -0.148029    -0.098686     0.049343 
+    7000    1328.9804    309.35057   -1620.5208    4321.3892   -35.894847   -388.14288         0.93     -0.14787     -0.09858      0.04929 
+    7100    1271.3608    307.56399   -1880.8175    4321.3892   -18.413736   -368.62745        0.929    -0.147711    -0.098474     0.049237 
+    7200    1280.4326    306.93914   -851.36608    4321.3892   -46.917022   -396.41924        0.928    -0.147552    -0.098368     0.049184 
+    7300    1365.3317     299.9729    828.31029    4321.3892   -75.239942   -416.80992        0.927    -0.147393    -0.098262     0.049131 
+    7400    1450.2442    315.71577   -2258.2975    4321.3892   -77.889538   -437.38543        0.926    -0.147234    -0.098156     0.049078 
+    7500    1506.8723    300.07141   -1066.1338    4321.3892   -81.309686   -422.99183        0.925    -0.147075     -0.09805     0.049025 
+    7600    1479.5677    300.46763    2522.7745    4321.3892   -59.141607   -401.27491        0.924    -0.146916    -0.097944     0.048972 
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+   95000    1323.5844    308.04416    1255.5563    4321.3892   -7.0314362   -357.79191         0.05     -0.00795      -0.0053      0.00265 
+   95100    1298.9324    314.70594    812.32969    4321.3892   -15.803668    -374.1497        0.049    -0.007791    -0.005194     0.002597 
+   95200    1292.7408    299.68997    4369.0866    4321.3892   -48.802563   -390.05037        0.048    -0.007632    -0.005088     0.002544 
+   95300    1313.8364    307.27814   -2352.9934    4321.3892   -54.373095   -404.26132        0.047    -0.007473    -0.004982     0.002491 
+   95400    1201.8365    298.47877   -2718.7005    4321.3892   -45.986629   -385.85528        0.046    -0.007314    -0.004876     0.002438 
+   95500    1103.6045    306.69668   -741.22716    4321.3892   -37.949989   -387.17613        0.045    -0.007155     -0.00477     0.002385 
+   95600    1035.5871    286.79853   -1438.1728    4321.3892   -27.503416   -354.07213        0.044    -0.006996    -0.004664     0.002332 
+   95700    1013.5068    320.48771    -5332.312    4321.3892    1.4199032   -363.50966        0.043    -0.006837    -0.004558     0.002279 
+   95800    962.97959     304.6672    4340.0573    4321.3892   -20.784782   -367.70001        0.042    -0.006678    -0.004452     0.002226 
+   95900     994.9843    299.96049     1484.318    4321.3892    -52.16709   -393.72294        0.041    -0.006519    -0.004346     0.002173 
+   96000    1050.3279    294.67736    1439.7438    4321.3892   -48.622496    -384.1626         0.04     -0.00636     -0.00424      0.00212 
+   96100    1088.3112    304.24734   -1088.2219    4321.3892   -36.639733   -383.07688        0.039    -0.006201    -0.004134     0.002067 
+   96200    1132.9303    303.40913    326.74855    4321.3892   -18.241844   -363.72455        0.038    -0.006042    -0.004028     0.002014 
+   96300    1230.6357    299.38135   -2205.1375    4321.3892   -14.056249   -354.95264        0.037    -0.005883    -0.003922     0.001961 
+   96400    1209.7709     301.6218    130.93366    4321.3892   -45.370521   -388.81805        0.036    -0.005724    -0.003816     0.001908 
+   96500    1204.9443    292.54592   -682.29661    4321.3892    -62.29541    -395.4085        0.035    -0.005565     -0.00371     0.001855 
+   96600    1289.3438     300.5615    -174.9403    4321.3892   -57.725164   -399.96536        0.034    -0.005406    -0.003604     0.001802 
+   96700     1338.818     308.2797   -1794.2828    4321.3892   -28.915577   -379.94425        0.033    -0.005247    -0.003498     0.001749 
+   96800    1359.4009    305.91475    1486.7387    4321.3892   -8.4642777   -356.80006        0.032    -0.005088    -0.003392     0.001696 
+   96900    1407.6407    306.58372    544.53377    4321.3892   -25.698784   -374.79629        0.031    -0.004929    -0.003286     0.001643 
+   97000    1385.4966    288.17608    2812.0548    4321.3892   -36.040522   -364.17782         0.03     -0.00477     -0.00318      0.00159 
+   97100     1184.017    311.13508    3386.5961    4321.3892   -35.636018   -389.91602        0.029    -0.004611    -0.003074     0.001537 
+   97200    1052.5132    302.83751   -450.40793    4321.3892   -48.013358   -392.84518        0.028    -0.004452    -0.002968     0.001484 
+   97300    936.51847    296.05186    2250.9701    4321.3892    -65.08671   -402.19191        0.027    -0.004293    -0.002862     0.001431 
+   97400    879.09894    281.15562    204.89405    4321.3892   -79.023788    -399.1671        0.026    -0.004134    -0.002756     0.001378 
+   97500    868.33473    269.68695   -3949.5957    4321.3892   -90.496345   -397.58063        0.025    -0.003975     -0.00265     0.001325 
+   97600    915.76128    283.95639    441.03454    4321.3892    -55.42154     -378.754        0.024    -0.003816    -0.002544     0.001272 
+   97700    896.34506    289.78136   -6167.1083    4321.3892   -37.414959   -367.38014        0.023    -0.003657    -0.002438     0.001219 
+   97800    923.57325    298.24796   -2426.5007    4321.3892    -29.79808   -369.40392        0.022    -0.003498    -0.002332     0.001166 
+   97900    939.86442     304.1769   -769.76822    4321.3892   -28.013008   -374.36994        0.021    -0.003339    -0.002226     0.001113 
+   98000    965.49764    315.25564    4166.1952    4321.3892   -55.957081   -414.92904         0.02     -0.00318     -0.00212      0.00106 
+   98100    1078.2676    307.26587   -1181.6991    4321.3892   -78.786952    -428.6612        0.019    -0.003021    -0.002014     0.001007 
+   98200    1247.6092    289.07166    202.07604    4321.3892   -73.395206   -402.55228        0.018    -0.002862    -0.001908     0.000954 
+   98300    1200.7015    285.31381   -2299.6769    4321.3892     -45.2464   -370.12452        0.017    -0.002703    -0.001802     0.000901 
+   98400    1085.8992    311.10198   -3232.7903    4321.3892   -33.607942   -387.85026        0.016    -0.002544    -0.001696     0.000848 
+   98500    1091.9796    292.79852   -1965.1408    4321.3892   -38.555567   -371.95629        0.015    -0.002385     -0.00159     0.000795 
+   98600    1144.6557    290.76805    -4137.567    4321.3892   -50.778851   -381.86754        0.014    -0.002226    -0.001484     0.000742 
+   98700    1170.8695    283.83023    2206.1755    4321.3892   -58.562343   -381.75115        0.013    -0.002067    -0.001378     0.000689 
+   98800    1193.8331    287.40594    1967.1514    4321.3892   -74.339987   -401.60034        0.012    -0.001908    -0.001272     0.000636 
+   98900    1230.3623    289.38887   -1622.2824    4321.3892    -78.82881   -408.34707        0.011    -0.001749    -0.001166     0.000583 
+   99000    1266.8669    310.73931    4085.1571    4321.3892   -53.129655   -406.95901         0.01     -0.00159     -0.00106      0.00053 
+   99100     1251.781    306.15188    1860.7013    4321.3892   -29.112509   -377.71829        0.009    -0.001431    -0.000954     0.000477 
+   99200    1152.1594    314.46538   -138.58309    4321.3892   -26.023578   -384.09569        0.008    -0.001272    -0.000848     0.000424 
+   99300    1195.7914     294.0181    2065.5118    4321.3892   -49.077056   -383.86648        0.007    -0.001113    -0.000742     0.000371 
+   99400    1266.2656    287.47157   -2921.4005    4321.3892   -65.534324   -392.86941        0.006    -0.000954    -0.000636     0.000318 
+   99500    1269.4126    292.64019   -2312.8277    4321.3892   -58.326345   -391.54679        0.005    -0.000795     -0.00053     0.000265 
+   99600    1296.8191    302.22068    2864.3077    4321.3892   -44.992409   -389.12186        0.004    -0.000636    -0.000424     0.000212 
+   99700     1410.231    300.25576    552.56231    4321.3892   -32.773166   -374.66523        0.003    -0.000477    -0.000318     0.000159 
+   99800     1435.524     336.9684   -1254.1072    4321.3892    -4.899367   -388.59499        0.002    -0.000318    -0.000212     0.000106 
+   99900    1433.3697    319.25818    3463.0802    4321.3892    8.0883629   -355.44117        0.001    -0.000159    -0.000106      5.3e-05 
+  100000    1318.7622    291.43698   -2961.7602    4321.3892   -27.295831   -359.14621            0           -0           -0            0 
+Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms
+
+Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s
+94.1% CPU use with 16 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 15.43      | 19.194     | 29.637     |  81.5 | 24.52
+Bond    | 3.2625     | 3.4917     | 4.0461     |  11.0 |  4.46
+Kspace  | 29.911     | 40.821     | 44.717     |  57.6 | 52.14
+Neigh   | 0.96168    | 0.96819    | 0.97633    |   0.5 |  1.24
+Comm    | 10.348     | 10.581     | 10.846     |   4.3 | 13.52
+Output  | 0.030217   | 0.031298   | 0.040418   |   1.3 |  0.04
+Modify  | 1.8451     | 1.9233     | 1.9863     |   3.6 |  2.46
+Other   |            | 1.273      |            |       |  1.63
+
+Nlocal:    23.9375 ave 37 max 16 min
+Histogram: 3 3 2 2 1 2 0 1 1 1
+Nghost:    2317.44 ave 2369 max 2273 min
+Histogram: 3 3 1 1 0 1 2 1 2 2
+Neighs:    5966.62 ave 8863 max 4086 min
+Histogram: 4 2 2 0 2 1 2 1 0 2
+
+Total # of neighbors = 95466
+Ave neighs/atom = 249.258
+Ave special neighs/atom = 4.72063
+Neighbor list builds = 3058
+Dangerous builds = 0
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288285
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00277417
+  estimated relative force accuracy = 8.35432e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 0:01:18

From 7a4b6526dedfed96e81de58840997bdd3aae9851 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Jan 2019 09:52:28 +0100
Subject: [PATCH 155/405] Create in.deletion

---
 .../USER/fep/C7inEthanol/fep10/in.deletion    | 57 +++++++++++++++++++
 1 file changed, 57 insertions(+)
 create mode 100644 examples/USER/fep/C7inEthanol/fep10/in.deletion

diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion
new file mode 100644
index 0000000000..a7f09d09ba
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion
@@ -0,0 +1,57 @@
+# LAMMPS atomistic input script
+
+echo            screen
+units           real
+atom_style      full
+
+pair_style      hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
+bond_style      class2
+angle_style     class2
+dihedral_style  class2
+improper_style  class2
+pair_modify     mix sixthpower tail yes
+special_bonds   lj/coul 0 0 1
+
+read_data       data.init_conf_with_heptane
+
+pair_coeff    1    6  lj/class2/coul/long/soft   0.054 4.01 1.0
+pair_coeff    2    6  lj/class2/coul/long/soft   0.054 4.01 1.0
+pair_coeff    3    6  lj/class2/coul/long/soft   0.10615754 3.80912744 1.0
+pair_coeff    4    6  lj/class2/coul/long/soft   0.02333374 3.66909137 1.0
+pair_coeff    5    6  lj/class2/coul/long/soft   0.00108740 3.57275476 1.0
+
+pair_coeff    1    7  lj/class2/coul/long/soft   0.054 4.01 1.0
+pair_coeff    2    7  lj/class2/coul/long/soft   0.054 4.01 1.0
+pair_coeff    3    7  lj/class2/coul/long/soft   0.10615754 3.80912744 1.0
+pair_coeff    4    7  lj/class2/coul/long/soft   0.02333374 3.66909137 1.0
+pair_coeff    5    7  lj/class2/coul/long/soft   0.00108740 3.57275476 1.0
+
+pair_coeff    1    8  lj/class2/coul/long/soft   0.02333374 3.66909137 1.0
+pair_coeff    2    8  lj/class2/coul/long/soft   0.02333374 3.66909137 1.0
+pair_coeff    3    8  lj/class2/coul/long/soft   0.06151694 3.31892497 1.0
+pair_coeff    4    8  lj/class2/coul/long/soft   0.02 2.995 1.0
+pair_coeff    5    8  lj/class2/coul/long/soft   0.00158519 2.66932028 1.0
+
+timestep        1.0
+kspace_style    pppm 1.0e-5
+
+variable lambda equal ramp(1.0,0.0)
+variable q1 equal -0.1590*v_lambda
+variable q2 equal -0.1060*v_lambda
+variable q3 equal  0.0530*v_lambda
+
+fix ADAPT all adapt/fep 10 &
+  pair lj/class2/coul/long/soft lambda 1*5 6*8 v_lambda &
+  atom charge 6 v_q1 &
+  atom charge 7 v_q2 &
+  atom charge 8 v_q3 &
+  after yes
+
+thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
+thermo_modify line one
+thermo          100
+
+fix             1 all nvt temp 300 300 100
+run             100000
+
+write_data      data.after_heptane_deletion

From 1dbdadcf8945c76bf4feb9e8cb58a57d86654a2b Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Jan 2019 09:53:10 +0100
Subject: [PATCH 156/405] Add files via upload

---
 .../fep10/data.init_conf_with_heptane         | 2783 +++++++++++++++++
 .../USER/fep/C7inEthanol/fep10/log.lammps     | 1125 +++++++
 2 files changed, 3908 insertions(+)
 create mode 100644 examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
 create mode 100644 examples/USER/fep/C7inEthanol/fep10/log.lammps

diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
new file mode 100644
index 0000000000..6483512de1
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
@@ -0,0 +1,2783 @@
+LAMMPS data file via write_data, version 27 Nov 2018, timestep = 1100100
+
+383 atoms
+8 atom types
+342 bonds
+9 bond types
+562 angles
+14 angle types
+534 dihedrals
+11 dihedral types
+348 impropers
+11 improper types
+
+-5.0514130135769175e-01 1.5783110029075640e+01 xlo xhi
+-8.0620338035756767e-01 1.5482047948350324e+01 ylo yhi
+-8.6275306635756799e-01 1.5425498262350324e+01 zlo zhi
+
+Masses
+
+1 12.0112
+2 12.0112
+3 15.9994
+4 1.00797
+5 1.00797
+6 12.0112
+7 12.0112
+8 1.00797
+
+Pair Coeffs # lj/class2/coul/long
+
+1 lj/class2/coul/long 0.054 4.01
+2 lj/class2/coul/long 0.054 4.01
+3 lj/class2/coul/long 0.24 3.535
+4 lj/class2/coul/long 0.02 2.995
+5 lj/class2/coul/long 0.013 1.098
+6 lj/class2/coul/long 0.054 4.01
+7 lj/class2/coul/long 0.054 4.01
+8 lj/class2/coul/long 0.02 2.995
+
+Bond Coeffs # class2
+
+1 1.53 299.67 -501.77 679.81
+2 1.101 345 -691.89 844.6
+3 1.101 345 -691.89 844.6
+4 1.42 400.395 -835.195 1313.01
+5 0.965 532.506 -1282.9 2004.77
+6 1.53 299.67 -501.77 679.81
+7 1.101 345 -691.89 844.6
+8 1.53 299.67 -501.77 679.81
+9 1.101 345 -691.89 844.6
+
+Angle Coeffs # class2
+
+1 110.77 41.453 -10.604 5.129
+2 107.66 39.641 -12.921 -2.4318
+3 110.77 41.453 -10.604 5.129
+4 111.27 54.5381 -8.3642 -13.0838
+5 107.66 39.641 -12.921 -2.4318
+6 108.728 58.5446 -10.8088 -12.4006
+7 105.8 52.7061 -12.109 -9.8681
+8 110.77 41.453 -10.604 5.129
+9 107.66 39.641 -12.921 -2.4318
+10 112.67 39.516 -7.443 -9.5583
+11 110.77 41.453 -10.604 5.129
+12 110.77 41.453 -10.604 5.129
+13 107.66 39.641 -12.921 -2.4318
+14 112.67 39.516 -7.443 -9.5583
+
+BondBond Coeffs
+
+1 3.3872 1.53 1.101
+2 5.3316 1.101 1.101
+3 3.3872 1.53 1.101
+4 11.4318 1.53 1.42
+5 5.3316 1.101 1.101
+6 23.1979 1.42 1.101
+7 -9.6879 1.42 0.965
+8 3.3872 1.53 1.101
+9 5.3316 1.101 1.101
+10 0 1.53 1.53
+11 3.3872 1.53 1.101
+12 3.3872 1.53 1.101
+13 5.3316 1.101 1.101
+14 0 1.53 1.53
+
+BondAngle Coeffs
+
+1 20.754 11.421 1.53 1.101
+2 18.103 18.103 1.101 1.101
+3 20.754 11.421 1.53 1.101
+4 2.6868 20.4033 1.53 1.42
+5 18.103 18.103 1.101 1.101
+6 55.327 4.6189 1.42 1.101
+7 28.58 18.9277 1.42 0.965
+8 20.754 11.421 1.53 1.101
+9 18.103 18.103 1.101 1.101
+10 8.016 8.016 1.53 1.53
+11 20.754 11.421 1.53 1.101
+12 20.754 11.421 1.53 1.101
+13 18.103 18.103 1.101 1.101
+14 8.016 8.016 1.53 1.53
+
+Dihedral Coeffs # class2
+
+1 -0.1432 0 0.0617 0 -0.1083 0
+2 -0.1435 0 0.253 0 -0.0905 0
+3 -0.6732 0 -0.4778 0 -0.167 0
+4 0.1863 0 -0.4338 0 -0.2121 0
+5 0 0 0.0316 0 -0.1681 0
+6 -0.1432 0 0.0617 0 -0.1083 0
+7 0 0 0.0514 0 -0.143 0
+8 0 0 0.0316 0 -0.1681 0
+9 0 0 0.0316 0 -0.1681 0
+10 -0.1432 0 0.0617 0 -0.1083 0
+11 0 0 0.0514 0 -0.143 0
+
+AngleAngleTorsion Coeffs
+
+1 -12.564 110.77 110.77
+2 -20.2006 110.77 111.27
+3 -12.1038 111.27 105.8
+4 -10.5093 108.728 105.8
+5 -16.164 110.77 112.67
+6 -12.564 110.77 110.77
+7 -22.045 112.67 112.67
+8 -16.164 112.67 110.77
+9 -16.164 112.67 110.77
+10 -12.564 110.77 110.77
+11 -22.045 112.67 112.67
+
+EndBondTorsion Coeffs
+
+1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.101 1.42
+3 -0.58 0.9004 0 0 0.5343 0.9025 1.53 0.965
+4 -1.7554 1.3145 0.2263 0.2493 0.6803 0 1.101 0.965
+5 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+7 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+8 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+9 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+10 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+11 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+
+MiddleBondTorsion Coeffs
+
+1 -14.261 -0.5322 -0.4864 1.53
+2 -16.7975 -1.2296 -0.275 1.53
+3 1.2472 0 0.7485 1.42
+4 0 0.9241 -0.5889 1.42
+5 -14.879 -3.6581 -0.3138 1.53
+6 -14.261 -0.5322 -0.4864 1.53
+7 -17.787 -7.1877 0 1.53
+8 -14.879 -3.6581 -0.3138 1.53
+9 -14.879 -3.6581 -0.3138 1.53
+10 -14.261 -0.5322 -0.4864 1.53
+11 -17.787 -7.1877 0 1.53
+
+BondBond13 Coeffs
+
+1 0 1.101 1.101
+2 0 1.101 1.42
+3 0 1.53 0.965
+4 0 1.101 0.965
+5 0 1.101 1.53
+6 0 1.101 1.101
+7 0 1.53 1.53
+8 0 1.53 1.101
+9 0 1.53 1.101
+10 0 1.101 1.101
+11 0 1.53 1.53
+
+AngleTorsion Coeffs
+
+1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+2 2.3668 2.492 -1.0122 -0.1892 0.4918 0.7273 110.77 111.27
+3 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.27 105.8
+4 -3.406 1.6396 0.0737 0 -0.281 -0.5944 108.728 105.8
+5 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67
+6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+8 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+9 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+10 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+
+Improper Coeffs # class2
+
+1 0 0
+2 0 0
+3 0 0
+4 0 0
+5 0 0
+6 0 0
+7 0 0
+8 0 0
+9 0 0
+10 0 0
+11 0 0
+
+AngleAngle Coeffs
+
+1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+3 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+4 0.1689 2.5926 3.9177 111.27 108.728 110.77
+5 2.4259 2.1283 2.4259 108.728 107.66 108.728
+6 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+7 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+9 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+10 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+11 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+
+Atoms # full
+
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+262 1 1 -1.5900000000000000e-01 6.5498274037974347e-01 4.1907594188897948e+00 2.4050161328305437e+00 3 2 1
+32 1 4 5.2999999999999999e-02 2.7301623259329730e+00 5.8422246585345166e+00 5.5163771763213223e+00 5 -1 -2
+109 1 1 -1.5900000000000000e-01 2.7961551958578061e+00 -2.2969882281549192e-01 3.2188699615959901e+00 3 2 -1
+368 3 8 5.2999999999999999e-02 2.0712023208108077e+00 3.0177796852734509e+00 -5.8999253600034041e-01 -6 -4 1
+265 1 4 5.2999999999999999e-02 3.9700241923613155e-01 3.7910255338969643e+00 3.3987341741926453e+00 3 2 1
+33 1 4 5.2999999999999999e-02 1.2162576164780894e+00 6.7486742879722721e+00 5.3541920309475231e+00 5 -1 -2
+263 1 2 2.7000000000000000e-02 4.8103594949677597e-01 5.7557856279469517e+00 2.3868716152095644e+00 3 2 1
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+112 1 4 5.2999999999999999e-02 2.4856857509546786e+00 5.1057788440507146e-01 3.9725913564313755e+00 3 2 -1
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+253 1 1 -1.5900000000000000e-01 2.8283162006044194e+00 4.5709670497798092e+00 1.2154328606987141e+01 0 2 -1
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diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps
new file mode 100644
index 0000000000..fbd4a49a3e
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/log.lammps
@@ -0,0 +1,1125 @@
+LAMMPS (27 Nov 2018)
+# LAMMPS atomistic input script
+
+echo		screen
+  orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255)
+  4 by 2 by 2 MPI processor grid
+WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580)
+  reading atoms ...
+  383 atoms
+  reading velocities ...
+  383 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  9 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  reading bonds ...
+  342 bonds
+  reading angles ...
+  562 angles
+  reading dihedrals ...
+  534 dihedrals
+  reading impropers ...
+  348 impropers
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  10 = max # of special neighbors
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288287
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00279394
+  estimated relative force accuracy = 8.41388e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes
+Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
+       0            0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
+     100    799.51858    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
+     200    1111.1841    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
+     300    1459.1789    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
+     400    1415.1559    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
+     500    1489.9869    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
+     600    1372.2162    300.78589    2406.4287    4321.3892   -58.529306     -401.025        0.994    -0.158046    -0.105364     0.052682 
+     700    1273.4802    302.48787    1188.4083    4321.3892   -19.664773   -364.09847        0.993    -0.157887    -0.105258     0.052629 
+     800    1379.5701    324.19685     3525.573    4321.3892   -6.5601902   -375.71324        0.992    -0.157728    -0.105152     0.052576 
+     900    1417.4117    302.20264    580.80929    4321.3892   -31.492626   -375.60153        0.991    -0.157569    -0.105046     0.052523 
+    1000    1423.0943    288.09813   -3390.5518    4321.3892   -50.795041   -378.84358         0.99     -0.15741     -0.10494      0.05247 
+    1100    1339.6567    279.41478   -1585.8135    4321.3892   -65.305421   -383.46649        0.989    -0.157251    -0.104834     0.052417 
+    1200    1283.0804    297.57659   -5628.1846    4321.3892   -61.457533    -400.2989        0.988    -0.157092    -0.104728     0.052364 
+    1300    1374.8154    302.95867    2800.3971    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
+    1400    1548.7979    314.63757    169.32405    4321.3892   -9.2461401   -367.51433        0.986    -0.156774    -0.104516     0.052258 
+    1500    1543.4384    302.78598    2667.3171    4321.3892   -28.872419   -373.64556        0.985    -0.156615     -0.10441     0.052205 
+    1600    1505.9924     307.4754   -3144.1719    4321.3892   -42.805804   -392.91864        0.984    -0.156456    -0.104304     0.052152 
+    1700    1519.2347    291.11376   -51.878589    4321.3892   -44.622256    -376.1046        0.983    -0.156297    -0.104198     0.052099 
+    1800    1442.3107    297.91891    1568.4932    4321.3892   -38.314165   -377.54533        0.982    -0.156138    -0.104092     0.052046 
+    1900    1416.7513    299.44141   -3439.0539    4321.3892   -34.396006   -375.36079        0.981    -0.155979    -0.103986     0.051993 
+    2000    1320.1308    311.55135   -4036.9906    4321.3892   -38.635681   -393.38969         0.98     -0.15582     -0.10388      0.05194 
+    2100    1352.1874    294.77184    1722.2251    4321.3892   -52.682147   -388.32983        0.979    -0.155661    -0.103774     0.051887 
+    2200    1398.9382    275.77965   -798.41267    4321.3892   -87.333361   -401.35522        0.978    -0.155502    -0.103668     0.051834 
+    2300    1401.8526    288.31697    1440.4268    4321.3892   -95.443884    -423.7416        0.977    -0.155343    -0.103562     0.051781 
+    2400    1410.2793     300.6133    1047.3407    4321.3892   -67.450573   -409.74975        0.976    -0.155184    -0.103456     0.051728 
+    2500    1342.2665     304.4924    4512.7456    4321.3892   -46.485002   -393.20119        0.975    -0.155025     -0.10335     0.051675 
+    2600    1399.6709    304.59021   -1440.2459    4321.3892   -41.296463   -388.12403        0.974    -0.154866    -0.103244     0.051622 
+    2700    1393.5595    307.63992    1801.3517    4321.3892   -35.974699   -386.27487        0.973    -0.154707    -0.103138     0.051569 
+    2800    1416.1276    301.99824     680.3111    4321.3892   -37.283922   -381.16009        0.972    -0.154548    -0.103032     0.051516 
+    2900     1467.076    290.21584   -655.51621    4321.3892   -55.113989    -385.5739        0.971    -0.154389    -0.102926     0.051463 
+    3000    1507.7721    284.82664    2047.2406    4321.3892   -81.291143   -405.61453         0.97     -0.15423     -0.10282      0.05141 
+    3100    1470.3382    285.07726   -4149.6477    4321.3892   -85.012313   -409.62108        0.969    -0.154071    -0.102714     0.051357 
+    3200    1514.1911    299.64651    1428.5333    4321.3892   -52.958903   -394.15722        0.968    -0.153912    -0.102608     0.051304 
+    3300    1511.3429    311.60785    36.886282    4321.3892   -40.626937   -395.44527        0.967    -0.153753    -0.102502     0.051251 
+    3400    1570.8737    299.11947    3828.1184    4321.3892   -43.612199    -384.2104        0.966    -0.153594    -0.102396     0.051198 
+    3500    1588.4825    297.08441    2021.8438    4321.3892    -52.83333   -391.11427        0.965    -0.153435     -0.10229     0.051145 
+    3600    1514.3641    294.38448    510.47993    4321.3892   -76.148011   -411.35462        0.964    -0.153276    -0.102184     0.051092 
+    3700    1579.6325    267.42535    1976.3472    4321.3892   -92.292608   -396.80168        0.963    -0.153117    -0.102078     0.051039 
+    3800    1579.4417    305.93263   -2594.8587    4321.3892    -60.46367    -408.8198        0.962    -0.152958    -0.101972     0.050986 
+    3900    1556.0604    295.41636   -2413.3469    4321.3892   -39.598538   -375.98011        0.961    -0.152799    -0.101866     0.050933 
+    4000    1480.4195    291.39244     23.97447    4321.3892   -39.171532    -370.9712         0.96     -0.15264     -0.10176      0.05088 
+    4100    1427.5893    302.95007   -136.92129    4321.3892   -61.300632   -406.26062        0.959    -0.152481    -0.101654     0.050827 
+    4200    1507.0531     290.0336   -1924.0805    4321.3892    -78.49136   -408.74376        0.958    -0.152322    -0.101548     0.050774 
+    4300     1530.443    301.52983    1346.5118    4321.3892   -65.981817   -409.32462        0.957    -0.152163    -0.101442     0.050721 
+    4400    1522.4039    296.09695    2033.2832    4321.3892   -38.949103   -376.10565        0.956    -0.152004    -0.101336     0.050668 
+    4500    1469.3288    299.67261   -2870.5264    4321.3892   -36.881907   -378.10995        0.955    -0.151845     -0.10123     0.050615 
+    4600    1476.1078    317.35258   -43.577562    4321.3892   -46.136233   -407.49591        0.954    -0.151686    -0.101124     0.050562 
+    4700    1521.8164    285.69675   -2599.4101    4321.3892    -67.71719   -393.03135        0.953    -0.151527    -0.101018     0.050509 
+    4800    1567.0075    297.89711   -3002.7695    4321.3892   -82.138424   -421.34476        0.952    -0.151368    -0.100912     0.050456 
+    4900    1603.8725    292.54174    392.88991    4321.3892   -77.729344   -410.83769        0.951    -0.151209    -0.100806     0.050403 
+    5000    1596.5842    324.83308    522.49599    4321.3892   -37.736703    -407.6142         0.95     -0.15105      -0.1007      0.05035 
+    5100    1606.1392     312.9193    -878.4909    4321.3892   -35.650262   -391.96191        0.949    -0.150891    -0.100594     0.050297 
+    5200    1596.9711    301.10369    4932.6479    4321.3892    -53.77998   -396.63755        0.948    -0.150732    -0.100488     0.050244 
+    5300      1465.77    299.48781   -279.78852    4321.3892   -74.767934   -415.78555        0.947    -0.150573    -0.100382     0.050191 
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+   92700    1395.0835    284.70355    2129.8976    4321.3892   -49.160932   -373.34416        0.073    -0.011607    -0.007738     0.003869 
+   92800    1216.7991    289.23676   -1741.3631    4321.3892   -33.817002   -363.16207        0.072    -0.011448    -0.007632     0.003816 
+   92900     1155.206    307.12046    261.50735    4321.3892   -29.923125   -379.63181        0.071    -0.011289    -0.007526     0.003763 
+   93000    1086.6662    286.48532   -2352.5373    4321.3892   -35.507426    -361.7195         0.07     -0.01113     -0.00742      0.00371 
+   93100    1021.7488    288.12336    1643.5186    4321.3892   -50.027452   -378.10471        0.069    -0.010971    -0.007314     0.003657 
+   93200    1055.9022    289.43342    700.04289    4321.3892   -64.633436   -394.20243        0.068    -0.010812    -0.007208     0.003604 
+   93300    1041.2651     292.0048    2394.1531    4321.3892    -51.57702   -384.07396        0.067    -0.010653    -0.007102     0.003551 
+   93400    1053.6668    306.64253    1258.8092    4321.3892   -16.267508   -365.43199        0.066    -0.010494    -0.006996     0.003498 
+   93500    1128.6811    309.42525   -2607.9261    4321.3892   -23.331773   -375.66484        0.065    -0.010335     -0.00689     0.003445 
+   93600     1139.317    292.99169    -774.0168    4321.3892   -37.333014   -370.95369        0.064    -0.010176    -0.006784     0.003392 
+   93700    1370.9087    290.86283     1786.595    4321.3892   -45.640938   -376.83756        0.063    -0.010017    -0.006678     0.003339 
+   93800    1277.8603    318.07879   -422.91954    4321.3892   -46.284829   -408.47143        0.062    -0.009858    -0.006572     0.003286 
+   93900    1121.6075    304.32679    5.9451702    4321.3892   -49.580127   -396.10774        0.061    -0.009699    -0.006466     0.003233 
+   94000    1006.7719    283.12544   -733.87123    4321.3892   -46.292757   -368.67904         0.06     -0.00954     -0.00636      0.00318 
+   94100    935.98726    309.35995   -2763.6937    4321.3892   -16.012954   -368.27167        0.059    -0.009381    -0.006254     0.003127 
+   94200    920.27928    321.35685    4355.0455    4321.3892    9.3724178   -356.54681        0.058    -0.009222    -0.006148     0.003074 
+   94300    967.97595    312.78817    2348.5812    4321.3892    -20.00037    -376.1627        0.057    -0.009063    -0.006042     0.003021 
+   94400     1018.827    296.12119   -3374.9334    4321.3892    -32.84738   -370.03153        0.056    -0.008904    -0.005936     0.002968 
+   94500    1021.8044    296.02242    1733.7546    4321.3892   -42.175723   -379.24741        0.055    -0.008745     -0.00583     0.002915 
+   94600    1061.8865    291.58691   -3637.6907    4321.3892    -49.67462   -381.69572        0.054    -0.008586    -0.005724     0.002862 
+   94700    1117.3251    299.85297    3597.4653    4321.3892   -57.409636   -398.84305        0.053    -0.008427    -0.005618     0.002809 
+   94800    1131.5391    283.00102    3677.9322    4321.3892   -51.928185    -374.1728        0.052    -0.008268    -0.005512     0.002756 
+   94900    1237.6831    305.71843   -1190.4296    4321.3892    -21.13139   -369.24363        0.051    -0.008109    -0.005406     0.002703 
+   95000    1323.5844    308.04416    1255.5563    4321.3892   -7.0314362   -357.79191         0.05     -0.00795      -0.0053      0.00265 
+   95100    1298.9324    314.70594    812.32969    4321.3892   -15.803668    -374.1497        0.049    -0.007791    -0.005194     0.002597 
+   95200    1292.7408    299.68997    4369.0866    4321.3892   -48.802563   -390.05037        0.048    -0.007632    -0.005088     0.002544 
+   95300    1313.8364    307.27814   -2352.9934    4321.3892   -54.373095   -404.26132        0.047    -0.007473    -0.004982     0.002491 
+   95400    1201.8365    298.47877   -2718.7005    4321.3892   -45.986629   -385.85528        0.046    -0.007314    -0.004876     0.002438 
+   95500    1103.6045    306.69668   -741.22716    4321.3892   -37.949989   -387.17613        0.045    -0.007155     -0.00477     0.002385 
+   95600    1035.5871    286.79853   -1438.1728    4321.3892   -27.503416   -354.07213        0.044    -0.006996    -0.004664     0.002332 
+   95700    1013.5068    320.48771    -5332.312    4321.3892    1.4199032   -363.50966        0.043    -0.006837    -0.004558     0.002279 
+   95800    962.97959     304.6672    4340.0573    4321.3892   -20.784782   -367.70001        0.042    -0.006678    -0.004452     0.002226 
+   95900     994.9843    299.96049     1484.318    4321.3892    -52.16709   -393.72294        0.041    -0.006519    -0.004346     0.002173 
+   96000    1050.3279    294.67736    1439.7438    4321.3892   -48.622496    -384.1626         0.04     -0.00636     -0.00424      0.00212 
+   96100    1088.3112    304.24734   -1088.2219    4321.3892   -36.639733   -383.07688        0.039    -0.006201    -0.004134     0.002067 
+   96200    1132.9303    303.40913    326.74855    4321.3892   -18.241844   -363.72455        0.038    -0.006042    -0.004028     0.002014 
+   96300    1230.6357    299.38135   -2205.1375    4321.3892   -14.056249   -354.95264        0.037    -0.005883    -0.003922     0.001961 
+   96400    1209.7709     301.6218    130.93366    4321.3892   -45.370521   -388.81805        0.036    -0.005724    -0.003816     0.001908 
+   96500    1204.9443    292.54592   -682.29661    4321.3892    -62.29541    -395.4085        0.035    -0.005565     -0.00371     0.001855 
+   96600    1289.3438     300.5615    -174.9403    4321.3892   -57.725164   -399.96536        0.034    -0.005406    -0.003604     0.001802 
+   96700     1338.818     308.2797   -1794.2828    4321.3892   -28.915577   -379.94425        0.033    -0.005247    -0.003498     0.001749 
+   96800    1359.4009    305.91475    1486.7387    4321.3892   -8.4642777   -356.80006        0.032    -0.005088    -0.003392     0.001696 
+   96900    1407.6407    306.58372    544.53377    4321.3892   -25.698784   -374.79629        0.031    -0.004929    -0.003286     0.001643 
+   97000    1385.4966    288.17608    2812.0548    4321.3892   -36.040522   -364.17782         0.03     -0.00477     -0.00318      0.00159 
+   97100     1184.017    311.13508    3386.5961    4321.3892   -35.636018   -389.91602        0.029    -0.004611    -0.003074     0.001537 
+   97200    1052.5132    302.83751   -450.40793    4321.3892   -48.013358   -392.84518        0.028    -0.004452    -0.002968     0.001484 
+   97300    936.51847    296.05186    2250.9701    4321.3892    -65.08671   -402.19191        0.027    -0.004293    -0.002862     0.001431 
+   97400    879.09894    281.15562    204.89405    4321.3892   -79.023788    -399.1671        0.026    -0.004134    -0.002756     0.001378 
+   97500    868.33473    269.68695   -3949.5957    4321.3892   -90.496345   -397.58063        0.025    -0.003975     -0.00265     0.001325 
+   97600    915.76128    283.95639    441.03454    4321.3892    -55.42154     -378.754        0.024    -0.003816    -0.002544     0.001272 
+   97700    896.34506    289.78136   -6167.1083    4321.3892   -37.414959   -367.38014        0.023    -0.003657    -0.002438     0.001219 
+   97800    923.57325    298.24796   -2426.5007    4321.3892    -29.79808   -369.40392        0.022    -0.003498    -0.002332     0.001166 
+   97900    939.86442     304.1769   -769.76822    4321.3892   -28.013008   -374.36994        0.021    -0.003339    -0.002226     0.001113 
+   98000    965.49764    315.25564    4166.1952    4321.3892   -55.957081   -414.92904         0.02     -0.00318     -0.00212      0.00106 
+   98100    1078.2676    307.26587   -1181.6991    4321.3892   -78.786952    -428.6612        0.019    -0.003021    -0.002014     0.001007 
+   98200    1247.6092    289.07166    202.07604    4321.3892   -73.395206   -402.55228        0.018    -0.002862    -0.001908     0.000954 
+   98300    1200.7015    285.31381   -2299.6769    4321.3892     -45.2464   -370.12452        0.017    -0.002703    -0.001802     0.000901 
+   98400    1085.8992    311.10198   -3232.7903    4321.3892   -33.607942   -387.85026        0.016    -0.002544    -0.001696     0.000848 
+   98500    1091.9796    292.79852   -1965.1408    4321.3892   -38.555567   -371.95629        0.015    -0.002385     -0.00159     0.000795 
+   98600    1144.6557    290.76805    -4137.567    4321.3892   -50.778851   -381.86754        0.014    -0.002226    -0.001484     0.000742 
+   98700    1170.8695    283.83023    2206.1755    4321.3892   -58.562343   -381.75115        0.013    -0.002067    -0.001378     0.000689 
+   98800    1193.8331    287.40594    1967.1514    4321.3892   -74.339987   -401.60034        0.012    -0.001908    -0.001272     0.000636 
+   98900    1230.3623    289.38887   -1622.2824    4321.3892    -78.82881   -408.34707        0.011    -0.001749    -0.001166     0.000583 
+   99000    1266.8669    310.73931    4085.1571    4321.3892   -53.129655   -406.95901         0.01     -0.00159     -0.00106      0.00053 
+   99100     1251.781    306.15188    1860.7013    4321.3892   -29.112509   -377.71829        0.009    -0.001431    -0.000954     0.000477 
+   99200    1152.1594    314.46538   -138.58309    4321.3892   -26.023578   -384.09569        0.008    -0.001272    -0.000848     0.000424 
+   99300    1195.7914     294.0181    2065.5118    4321.3892   -49.077056   -383.86648        0.007    -0.001113    -0.000742     0.000371 
+   99400    1266.2656    287.47157   -2921.4005    4321.3892   -65.534324   -392.86941        0.006    -0.000954    -0.000636     0.000318 
+   99500    1269.4126    292.64019   -2312.8277    4321.3892   -58.326345   -391.54679        0.005    -0.000795     -0.00053     0.000265 
+   99600    1296.8191    302.22068    2864.3077    4321.3892   -44.992409   -389.12186        0.004    -0.000636    -0.000424     0.000212 
+   99700     1410.231    300.25576    552.56231    4321.3892   -32.773166   -374.66523        0.003    -0.000477    -0.000318     0.000159 
+   99800     1435.524     336.9684   -1254.1072    4321.3892    -4.899367   -388.59499        0.002    -0.000318    -0.000212     0.000106 
+   99900    1433.3697    319.25818    3463.0802    4321.3892    8.0883629   -355.44117        0.001    -0.000159    -0.000106      5.3e-05 
+  100000    1318.7622    291.43698   -2961.7602    4321.3892   -27.295831   -359.14621            0           -0           -0            0 
+Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms
+
+Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s
+94.1% CPU use with 16 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 15.43      | 19.194     | 29.637     |  81.5 | 24.52
+Bond    | 3.2625     | 3.4917     | 4.0461     |  11.0 |  4.46
+Kspace  | 29.911     | 40.821     | 44.717     |  57.6 | 52.14
+Neigh   | 0.96168    | 0.96819    | 0.97633    |   0.5 |  1.24
+Comm    | 10.348     | 10.581     | 10.846     |   4.3 | 13.52
+Output  | 0.030217   | 0.031298   | 0.040418   |   1.3 |  0.04
+Modify  | 1.8451     | 1.9233     | 1.9863     |   3.6 |  2.46
+Other   |            | 1.273      |            |       |  1.63
+
+Nlocal:    23.9375 ave 37 max 16 min
+Histogram: 3 3 2 2 1 2 0 1 1 1
+Nghost:    2317.44 ave 2369 max 2273 min
+Histogram: 3 3 1 1 0 1 2 1 2 2
+Neighs:    5966.62 ave 8863 max 4086 min
+Histogram: 4 2 2 0 2 1 2 1 0 2
+
+Total # of neighbors = 95466
+Ave neighs/atom = 249.258
+Ave special neighs/atom = 4.72063
+Neighbor list builds = 3058
+Dangerous builds = 0
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288285
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00277417
+  estimated relative force accuracy = 8.35432e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 0:01:18

From aad8dd1462671fade76f3587372f18d137efb03b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Dec 2018 16:47:13 -0500
Subject: [PATCH 157/405] use argparse for more consistent and robust argument
 parsing.

this uses the code in PR #1244 as template. it supersedes the PR and thus closes #1244
---
 lib/voronoi/Install.py | 90 +++++++++++++++++-------------------------
 1 file changed, 37 insertions(+), 53 deletions(-)

diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 6df3d89679..1199c25f71 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -8,7 +8,17 @@ import sys,os,re,subprocess,shutil
 sys.path.append('..')
 from install_helpers import error,get_cpus,fullpath,which,geturl
 
-# help message
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = "voro++-0.4.6"
+url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
+
+# extra help message
 
 help = """
 Syntax from src dir: make lib-voronoi args="-b"
@@ -18,66 +28,41 @@ Syntax from lib dir: python Install.py -b -v voro++-0.4.6
                  or: python Install.py -b
                  or: python Install.py -p /usr/local/voro++-0.4.6
 
-specify one or more options, order does not matter
-
-  -b = download and build the Voro++ library
-  -p = specify folder of existing Voro++ installation
-  -v = set version of Voro++ to download and build (default voro++-0.4.6)
-
 Example:
 
 make lib-voronoi args="-b"   # download/build in lib/voronoi/voro++-0.4.6
 make lib-voronoi args="-p $HOME/voro++-0.4.6" # use existing Voro++ installation in $HOME/voro++-0.4.6
 """
 
-# settings
+# parse and process arguments
 
-version = "voro++-0.4.6"
-url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the Voro++ library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing Voro++ installation")
+parser.add_argument("-v", "--version", default=version,
+                    help="set Voro++ version of Voro++ to download and build (default: %s)" % version)
 
+args = parser.parse_args()
 
-# parse args
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
-
-homepath = "."
-homedir = version
-
-buildflag = False
-pathflag = False
+buildflag = args.build
+pathflag = args.path != None
+voropath = args.path
 linkflag = True
 
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-v":
-    if iarg+2 > nargs: error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    voropath = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  else: error(help=help)
-
-homepath = fullpath(homepath)
+homepath = fullpath(".")
 homedir = "%s/%s" % (homepath,version)
 
 if (pathflag):
     if not os.path.isdir(voropath): error("Voro++ path does not exist")
     homedir = voropath
 
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
-if (not buildflag and not pathflag):
-    error("Have to use either -b or -p flag")
-
 # download and unpack Voro++ tarball
 
 if buildflag:
@@ -109,13 +94,12 @@ if buildflag:
 
 # create 2 links in lib/voronoi to Voro++ src dir
 
-if linkflag:
-  print("Creating links to Voro++ include and lib files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if os.path.isfile("liblink") or os.path.islink("liblink"):
-    os.remove("liblink")
-  cmd = 'ln -s "%s/src" includelink' % homedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/src" liblink' % homedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+print("Creating links to Voro++ include and lib files")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+if os.path.isfile("liblink") or os.path.islink("liblink"):
+  os.remove("liblink")
+cmd = 'ln -s "%s/src" includelink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+cmd = 'ln -s "%s/src" liblink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

From 4e7329151de7e4a5daa976416ed82fc58aeb4fd2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Dec 2018 17:26:40 -0500
Subject: [PATCH 158/405] update generic Install.py script to use argparse

---
 lib/Install.py         | 60 ++++++++++++++++++++++++++----------------
 lib/install_helpers.py | 31 ----------------------
 lib/voronoi/Install.py |  3 +--
 3 files changed, 38 insertions(+), 56 deletions(-)

diff --git a/lib/Install.py b/lib/Install.py
index e1e6fc9a0a..e0ceacb220 100644
--- a/lib/Install.py
+++ b/lib/Install.py
@@ -7,33 +7,46 @@
 from __future__ import print_function
 import sys,os,subprocess
 sys.path.append('..')
-from install_helpers import error,get_cpus
+from install_helpers import get_cpus,fullpath
+from argparse import ArgumentParser
 
-# parse args
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error()
+help = """
+Syntax from src dir: make lib-libname args="-m machine -e suffix"
+Syntax from lib dir: python Install.py -m machine -e suffix
 
-machine = None
-extraflag = 0
+libname = name of lib dir (e.g. atc, h5md, meam, poems, etc)
+specify -m and optionally -e, order does not matter
 
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-m":
-    if iarg+2 > nargs: error()
-    machine = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-e":
-    if iarg+2 > nargs: error()
-    extraflag = 1
-    suffix = args[iarg+1]
-    iarg += 2
-  else: error()
+Examples:
+
+make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
+make lib-colvars args="-m mpi"  # build USER-COLVARS lib with same settings as in the mpi Makefile in src
+make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
+"""
+
+# parse and process arguments
+
+parser.add_argument("-m", "--machine",
+                    help="suffix of a <libname>/Makefile.* file used for compiling this library")
+parser.add_argument("-e", "--extramake",
+                    help="set EXTRAMAKE variable in <libname>/Makefile.<machine> to Makefile.lammps.<extramake>")
+
+args = parser.parse_args()
+
+# print help message and exit, if neither build nor path options are given
+if not args.machine and not args.extramake:
+  parser.print_help()
+  sys.exit(help)
+
+machine = args.machine
+extraflag = args.extramake
 
 # set lib from working dir
 
-cwd = os.getcwd()
+cwd = fullpath('.')
 lib = os.path.basename(cwd)
 
 # create Makefile.auto as copy of Makefile.machine
@@ -65,10 +78,11 @@ try:
   txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
   print(txt.decode('UTF-8'))
 except subprocess.CalledProcessError as e:
-    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
-    sys.exit(1)
+  print("Make failed with:\n %s" % e.output.decode('UTF-8'))
+  sys.exit(1)
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
 else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
+
 if has_extramake and not os.path.exists("Makefile.lammps"):
-  print("lib/%s/Makefile.lammps was NOT created" % lib)
+  print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib)
diff --git a/lib/install_helpers.py b/lib/install_helpers.py
index 428b801502..7990463736 100644
--- a/lib/install_helpers.py
+++ b/lib/install_helpers.py
@@ -1,36 +1,5 @@
 import hashlib,os,subprocess,sys
 
-# default help message
-
-defhelp = """
-Syntax from src dir: make lib-libname args="-m machine -e suffix"
-Syntax from lib dir: python Install.py -m machine -e suffix
-
-libname = name of lib dir (e.g. atc, h5md, meam, poems, etc)
-specify -m and optionally -e, order does not matter
-
-  -m = peform a clean followed by "make -f Makefile.machine"
-       machine = suffix of a lib/Makefile.* file
-  -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
-       does not alter existing Makefile.machine
-
-Examples:
-
-make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
-make lib-colvars args="-m mpi"  # build USER-COLVARS lib with same settings as in the mpi Makefile in src
-make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
-"""
-
-# print error message or help
-def error(str=None,help=None):
-  if not str:
-    if not help:
-        print(defhelp)
-    else:
-        print(help)
-  else: print("ERROR",str)
-  sys.exit()
-
 # try to auto-detect the maximum number of available CPUs
 def get_cpus():
   try:
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 1199c25f71..4f906cf6f2 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -6,8 +6,7 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which,geturl
-
+from install_helpers import get_cpus,fullpath,geturl
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='Install.py',

From 3aacea671e0117655f724787f74818e70320d6ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Dec 2018 17:50:07 -0500
Subject: [PATCH 159/405] use argparse in colvars lib build

---
 lib/colvars/Install.py | 53 +++++++++++++++++++++---------------------
 1 file changed, 27 insertions(+), 26 deletions(-)

diff --git a/lib/colvars/Install.py b/lib/colvars/Install.py
index 60cee31393..e481536768 100644
--- a/lib/colvars/Install.py
+++ b/lib/colvars/Install.py
@@ -5,7 +5,12 @@
 from __future__ import print_function
 import sys,os,subprocess
 sys.path.append('..')
-from install_helpers import error,get_cpus
+from install_helpers import get_cpus
+
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
 
 # help message
 
@@ -26,37 +31,33 @@ Examples:
 make lib-colvars args="-m mpi"     # build COLVARS lib with default mpi compiler wrapper
 """
 
-# parse args
-
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
-
-machine = None
-extraflag = False
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-m":
-    if iarg+2 > len(args): error(help=help)
-    machine = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-e":
-    if iarg+2 > len(args): error(help=help)
-    extraflag = True
-    suffix = args[iarg+1]
-    iarg += 2
-  else: error(help=help)
-
 # set lib from working dir
 
 cwd = os.getcwd()
 lib = os.path.basename(cwd)
 
+# parse and process arguments
+
+parser.add_argument("-m", "--machine",
+                    help="suffix of a <libname>/Makefile.* or of a src/MAKE/MACHINES/Makefile.* file used for compiling this library")
+parser.add_argument("-e", "--extramake",
+                    help="set EXTRAMAKE variable in <libname>/Makefile.<machine> to Makefile.lammps.<extramake>")
+
+args = parser.parse_args()
+
+# print help message and exit, if neither build nor path options are given
+if not args.machine and not args.extramake:
+  parser.print_help()
+  sys.exit(help)
+
+machine = args.machine
+extraflag = args.extramake != None
+suffix = args.extramake
+
 def get_lammps_machine_flags(machine):
   """Parse Makefile.machine from LAMMPS, return dictionary of compiler flags"""
   if not os.path.exists("../../src/MAKE/MACHINES/Makefile.%s" % machine):
-    error("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine)
+    sys.exit("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine)
   lines = open("../../src/MAKE/MACHINES/Makefile.%s" % machine,
                'r').readlines()
   machine_flags = {}
@@ -102,7 +103,7 @@ if not os.path.exists("Makefile.%s" % machine):
   machine_flags = get_lammps_machine_flags(machine)
   gen_colvars_makefile_machine(machine, machine_flags)
 if not os.path.exists("Makefile.%s" % machine):
-  error("lib/%s/Makefile.%s does not exist" % (lib,machine))
+  sys.exit("lib/%s/Makefile.%s does not exist" % (lib,machine))
 
 # create Makefile.auto as copy of Makefile.machine
 # reset EXTRAMAKE if requested
@@ -131,6 +132,6 @@ except subprocess.CalledProcessError as e:
   sys.exit(1)
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
-else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
+else: sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
 if not os.path.exists("Makefile.lammps"):
   print("lib/%s/Makefile.lammps was NOT created" % lib)

From 8d4bfa1aa78360ec8883e1b005016811ba24a162 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Dec 2018 18:31:57 -0500
Subject: [PATCH 160/405] port plumed and mscg Install.py files to use argparse

---
 lib/mscg/Install.py    | 117 ++++++++++++++++++++---------------------
 lib/plumed/Install.py  | 105 +++++++++++++++---------------------
 lib/voronoi/Install.py |   4 +-
 3 files changed, 99 insertions(+), 127 deletions(-)

diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index 5c0164f4a5..ce74ef24d9 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -6,80 +6,76 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which,get_cpus,geturl
+from install_helpers import get_cpus,fullpath,get_cpus,geturl
+
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = "1.7.3.1"
+machine = "g++_simple"
 
 # help message
 
 help = """
-Syntax from src dir: make lib-mscg args="-p [path] -m [suffix]"
+Syntax from src dir: make lib-mscg args="-p [path] -m [suffix] -v [version]"
                  or: make lib-mscg args="-b -m [suffix]"
-Syntax from lib dir: python Install.py -p [path]  -m [suffix]
+Syntax from lib dir: python Install.py -p [path]  -m [suffix] -v [version]
 Syntax from lib dir: python Install.py -b -m [suffix]
 
-specify one or more options, order does not matter
-
-  -b = download and build MS-CG library
-  -p = specify folder of existing MS-CG installation
-  -m = machine suffix specifies which src/Make/Makefile.suffix to use
-       default suffix = g++_simple
-
 Example:
 
-make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make serial"
-make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make mpi"
+make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release with settings compatible with "make serial"
+make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release with settings compatible with "make mpi"
 make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release
 """
 
+# known checksums for different MSCG versions. used to validate the download.
+checksums = { \
+        '1.7.3.1' : '8c45e269ee13f60b303edd7823866a91', \
+        }
+
+# parse and process arguments
+
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the MSCG library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing MSCG installation")
+parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
+                    help="set version of MSCG to download and build (default: %s)" % version)
+parser.add_argument("-m", "--machine", default=machine, choices=['g++_simple','intel_simple','lapack', 'mac'],
+                    help="set machine suffix specifies which src/Make/Makefile.suffix to use. (default: %s)" % machine)
+
+args = parser.parse_args()
+
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
+
+buildflag = args.build
+pathflag = args.path != None
+mscgpath= args.path
+msuffix = args.machine
+mscgver = args.version
+
 # settings
 
-mscgver = "1.7.3.1"
 url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver
 tarfile = "MS-CG-%s.tar.gz" % mscgver
 tardir = "MSCG-release-%s" % mscgver
 
-# parse args
-
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
-
-homepath = "."
-homedir = tardir
-
-buildflag = False
-pathflag = False
-linkflag = True
-msuffix = "g++_simple"
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    mscgpath = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-m":
-    if iarg+2 > nargs: error(help=help)
-    msuffix = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  else: error(help=help)
-
-homepath = fullpath(homepath)
-homedir = "%s/%s" % (homepath,homedir)
+homepath = fullpath('.')
+homedir = "%s/%s" % (homepath,tardir)
 
 if (pathflag):
     if not os.path.isdir(mscgpath): error("MS-CG path does not exist")
     homedir = mscgpath
 
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
-if (not buildflag and not pathflag):
-    error("Have to use either -b or -p flag")
-
 # download and unpack MS-CG tarfile
 
 if buildflag:
@@ -127,13 +123,12 @@ if buildflag:
 
 # create 2 links in lib/mscg to MS-CG src dir
 
-if linkflag:
-  print("Creating links to MS-CG include and lib files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if os.path.isfile("liblink") or os.path.islink("liblink"):
-    os.remove("liblink")
-  cmd = 'ln -s "%s/src" includelink' % homedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/src" liblink' % homedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+print("Creating links to MS-CG include and lib files")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+if os.path.isfile("liblink") or os.path.islink("liblink"):
+  os.remove("liblink")
+cmd = 'ln -s "%s/src" includelink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+cmd = 'ln -s "%s/src" liblink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index fecd565d35..f68041d2d2 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -6,7 +6,16 @@
 from __future__ import print_function
 import sys,os,re,subprocess,hashlib,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which,geturl,checkmd5sum
+from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = "2.4.3"
+mode = "static"
 
 # help message
 
@@ -19,24 +28,12 @@ Syntax from lib dir: python Install.py -b -v 2.4.3
                  or: python Install.py -b
                  or: python Install.py -p /usr/local/plumed2 -m shared
 
-specify one or more options, order does not matter
-
-  -b = download and build the plumed2 library
-  -v = set version of plumed2 to download and build (default: 2.4.3)
-  -p = specify folder of existing plumed2 installation
-  -m = set plumed linkage mode: static (default), shared, or runtime
-
 Example:
 
 make lib-plumed args="-b"   # download/build in lib/plumed/plumed2
 make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 installation in $HOME/plumed2
 """
 
-# settings
-
-version = "2.4.3"
-mode = "static"
-
 # known checksums for different PLUMED versions. used to validate the download.
 checksums = { \
         '2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
@@ -44,55 +41,36 @@ checksums = { \
         '2.5b'  : 'e341bdef469be1da058b8a0b97a3db22', \
         }
 
-# parse args
+# parse and process arguments
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the plumed2 library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing plumed2 installation")
+parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
+                    help="set version of plumed to download and build (default: %s)" % version)
+parser.add_argument("-m", "--mode", default=mode, choices=['static', 'shared', 'runtime'],
+                    help="set plumed linkage mode: static (default), shared, or runtime")
 
-homepath = "."
+args = parser.parse_args()
 
-buildflag = False
-pathflag = False
-suffixflag = False
-linkflag = True
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
 
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-v":
-    if iarg+2 > nargs: error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    plumedpath = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-m":
-    if iarg+2 > nargs: error(help=help)
-    mode = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  else: error(help=help)
+buildflag = args.build
+pathflag = args.path != None
+plumedpath= args.path
 
-homepath = fullpath(homepath)
+homepath = fullpath('.')
 homedir = "%s/plumed2" % (homepath)
 
 if (pathflag):
     if not os.path.isdir(plumedpath): error("Plumed2 path does not exist")
     homedir = plumedpath
 
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
-if (not buildflag and not pathflag):
-    error("Have to use either -b or -p flag")
-
-if ((mode != "static") and (mode != "shared") and (mode != "runtime")):
-    error("Unknown linkage mode '%s' for Plumed" % mode)
-
 # download and unpack plumed2 tarball
 
 if buildflag:
@@ -128,18 +106,17 @@ if buildflag:
  
 # create 2 links in lib/plumed to plumed2 installation dir
 
-if linkflag:
-  print("Creating links to plumed2 include and lib files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if os.path.isfile("liblink") or os.path.islink("liblink"):
-    os.remove("liblink")
-  cmd = 'ln -s "%s/include" includelink' % homedir
+print("Creating links to plumed2 include and lib files")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+if os.path.isfile("liblink") or os.path.islink("liblink"):
+  os.remove("liblink")
+cmd = 'ln -s "%s/include" includelink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+cmd = 'ln -s "%s/lib" liblink' % homedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+if os.path.isfile("Makefile.lammps.%s" % mode):
+  print("Creating Makefile.lammps")
+  cmd = 'echo PLUMED_LIBDIR="%s/lib" > Makefile.lammps; cat liblink/plumed/src/lib/Plumed.inc.%s Makefile.lammps.%s >> Makefile.lammps' % (homedir,mode,mode)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/lib" liblink' % homedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if os.path.isfile("Makefile.lammps.%s" % mode):
-    print("Creating Makefile.lammps")
-    cmd = 'echo PLUMED_LIBDIR="%s/lib" > Makefile.lammps; cat liblink/plumed/src/lib/Plumed.inc.%s Makefile.lammps.%s >> Makefile.lammps' % (homedir,mode,mode)
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
 
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 4f906cf6f2..b76ef42806 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -23,6 +23,7 @@ help = """
 Syntax from src dir: make lib-voronoi args="-b"
                  or: make lib-voronoi args="-p /usr/local/voro++-0.4.6"
                  or: make lib-voronoi args="-b -v voro++-0.4.6"
+
 Syntax from lib dir: python Install.py -b -v voro++-0.4.6
                  or: python Install.py -b
                  or: python Install.py -p /usr/local/voro++-0.4.6
@@ -41,7 +42,7 @@ pgroup.add_argument("-b", "--build", action="store_true",
 pgroup.add_argument("-p", "--path",
                     help="specify folder of existing Voro++ installation")
 parser.add_argument("-v", "--version", default=version,
-                    help="set Voro++ version of Voro++ to download and build (default: %s)" % version)
+                    help="set version of Voro++ to download and build (default: %s)" % version)
 
 args = parser.parse_args()
 
@@ -53,7 +54,6 @@ if args.build == False and not args.path:
 buildflag = args.build
 pathflag = args.path != None
 voropath = args.path
-linkflag = True
 
 homepath = fullpath(".")
 homedir = "%s/%s" % (homepath,version)

From 1e1f754d0c1c7a53c8261d3dc06e57744bc8bf15 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Dec 2018 17:22:28 -0500
Subject: [PATCH 161/405] make gpu library Install.py use argparse module

---
 doc/src/Build_extras.txt |   3 +-
 lib/gpu/Install.py       | 129 ++++++++++++++++-----------------------
 2 files changed, 56 insertions(+), 76 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index e13165c7d2..23773651d6 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -95,6 +95,7 @@ which GPU hardware to build for.
 
 GPU_ARCH settings for different GPU hardware is as follows:
 
+sm_12 or sm_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5)
 sm_20 or sm_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5)
 sm_30 or sm_35 or sm_37 for Kepler (supported since CUDA 5)
 sm_50 or sm_52 for Maxwell (supported since CUDA 6)
@@ -135,7 +136,7 @@ specified by the "-m" switch.  For your convenience, machine makefiles
 for "mpi" and "serial" are provided, which have the same settings as
 the corresponding machine makefiles in the main LAMMPS source
 folder. In addition you can alter 4 important settings in the
-Makefile.machine you start from via the corresponding -h, -a, -p, -e
+Makefile.machine you start from via the corresponding -c, -a, -p, -e
 switches (as in the examples above), and also save a copy of the new
 Makefile if desired:
 
diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index 612990c9c5..8f18bf3c7a 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -4,9 +4,13 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,subprocess
+import sys,os,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus
+from install_helpers import get_cpus
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
 
 # help message
 
@@ -23,29 +27,6 @@ optionally uses Makefile.auto to build the GPU library -> libgpu.a
   and to copy a Makefile.lammps.esuffix -> Makefile.lammps
 optionally copies Makefile.auto to a new Makefile.osuffix
 
-  -m = use Makefile.machine as starting point, copy to Makefile.auto
-       default machine = linux
-       default for -h, -a, -p, -e settings are those in -m Makefile
-  -h = set CUDA_HOME variable in Makefile.auto to hdir
-       hdir = path to NVIDIA Cuda software, e.g. /usr/local/cuda
-  -a = set CUDA_ARCH variable in Makefile.auto to arch
-       use arch = sm_20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0)
-                        or GeForce GTX 580 or similar
-       use arch = sm_30 for Kepler (K10)
-       use arch = sm_35 for Kepler (K40) or GeForce GTX Titan or similar
-       use arch = sm_37 for Kepler (dual K80)
-       use arch = sm_60 for Pascal (P100)
-       use arch = sm_70 for Volta
-  -p = set CUDA_PRECISION variable in Makefile.auto to precision
-       use precision = double or mixed or single
-  -e = set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.esuffix
-  -b = make the GPU library using Makefile.auto
-       first performs a "make clean"
-       then produces libgpu.a if successful
-       also copies EXTRAMAKE file -> Makefile.lammps
-         -e can set which Makefile.lammps.esuffix file is copied
-  -o = copy final Makefile.auto to Makefile.osuffix
-
 Examples:
 
 make lib-gpu args="-b"      # build GPU lib with default Makefile.linux
@@ -53,58 +34,56 @@ make lib-gpu args="-m xk7 -p single -o xk7.single"      # create new Makefile.xk
 make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
 """
 
-# parse args
+# parse and process arguments
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+parser.add_argument("-b", "--build", action="store_true",
+                    help="build the GPU library from scratch from a customized Makefile.auto")
+parser.add_argument("-m", "--machine", default='linux',
+                    help="suffix of Makefile.machine used as base for customizing Makefile.auto")
+parser.add_argument("-a", "--arch", default='sm_30',
+                    choices=['sm_12','sm_13','sm_20','sm_21','sm_30','sm_35','sm_37',
+                             'sm_50','sm_52','sm_60','sm_61','sm_70','sm_75'],
+                    help="set GPU architecture and instruction set (default: 'sm_30')")
+parser.add_argument("-p", "--precision", default='mixed', choices=['single','mixed','double'],
+                    help="set GPU kernel precision mode (default: mixed)")
+parser.add_argument("-e", "--extramake", default='standard',
+                    help="set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.<extramake>")
+parser.add_argument("-c", "--cuda",
+                    help="set CUDA_HOME variable in Makefile.auto. Will be used if $CUDA_HOME environment variable is not set")
+parser.add_argument("-o", "--output",
+                    help="if set, copy final Makefile.auto to Makefile.<output> for later re-use")
 
-isuffix = "linux"
-hflag = aflag = pflag = eflag = 0
+args = parser.parse_args()
+
+# print help message and exit, if neither build nor output options are given
+if args.build == False and not args.output:
+  parser.print_help()
+  sys.exit(help)
+
+hflag = 0
+eflag = 0
 makeflag = 0
 outflag = 0
 
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-m":
-    if iarg+2 > nargs: error(help=help)
-    isuffix = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-h":
-    if iarg+2 > nargs: error(help=help)
-    hflag = 1
-    hdir = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-a":
-    if iarg+2 > nargs: error(help=help)
-    aflag = 1
-    arch = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    pflag = 1
-    precision = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-e":
-    if iarg+2 > nargs: error(help=help)
-    eflag = 1
-    lmpsuffix = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    makeflag = 1
-    iarg += 1
-  elif args[iarg] == "-o":
-    if iarg+2 > nargs: error(help=help)
-    outflag = 1
-    osuffix = args[iarg+1]
-    iarg += 2
-  else: error(help=help)
+if args.build:
+  makeflag = 1
 
-if pflag:
-  if precision == "double": precstr = "-D_DOUBLE_DOUBLE"
-  elif precision == "mixed": precstr = "-D_SINGLE_DOUBLE"
-  elif precision == "single": precstr = "-D_SINGLE_SINGLE"
-  else: error("Invalid precision setting")
+isuffix = args.machine
+arch = args.arch
+
+if args.precision == "double": precstr = "-D_DOUBLE_DOUBLE"
+elif args.precision == "mixed": precstr = "-D_SINGLE_DOUBLE"
+else: precstr = "-D_SINGLE_SINGLE"
+
+lmpsuffix = args.extramake
+
+if args.cuda:
+  hflag = 1
+  hdir = args.cuda
+
+if args.output:
+  outflag = 1
+  osuffix = args.output
 
 # create Makefile.auto
 # reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested
@@ -123,9 +102,9 @@ for line in lines:
 
   if hflag and words[0] == "CUDA_HOME" and words[1] == '=':
     line = line.replace(words[2],hdir)
-  if aflag and words[0] == "CUDA_ARCH" and words[1] == '=':
+  if words[0] == "CUDA_ARCH" and words[1] == '=':
     line = line.replace(words[2],"-arch=%s" % arch)
-  if pflag and words[0] == "CUDA_PRECISION" and words[1] == '=':
+  if words[0] == "CUDA_PRECISION" and words[1] == '=':
     line = line.replace(words[2],precstr)
   if eflag and words[0] == "EXTRAMAKE" and words[1] == '=':
     line = line.replace(words[2],"Makefile.lammps.%s" % lmpsuffix)
@@ -158,5 +137,5 @@ if makeflag:
 
 if outflag:
   print("Creating new Makefile.%s" % osuffix)
-  cmd = "cp Makefile.auto Makefile.%s" % osuffix
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  shutil.copyfile("Makefile.auto", "Makefile.%s" % osuffix)
+

From 59559f74e6c4f56198c77ac8b164c5e9c439eea6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 13:55:22 -0500
Subject: [PATCH 162/405] make smd/Eigen library Install.py script use argparse
 module

---
 lib/smd/Install.py | 98 +++++++++++++++++++---------------------------
 1 file changed, 41 insertions(+), 57 deletions(-)

diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index e7038611ea..685345ed19 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -6,7 +6,17 @@
 from __future__ import print_function
 import sys,os,re,glob,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which,geturl
+from install_helpers import fullpath,geturl
+
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = '3.3.4'
+tarball = "eigen.tar.gz"
 
 # help message
 
@@ -18,64 +28,37 @@ Syntax from lib dir: python Install.py -b
                  or: python Install.py -p /usr/include/eigen3"
                  or: python Install.py -v 3.3.4 -b
 
-specify one or more options, order does not matter
-
-  -b = download and unpack/configure the Eigen library
-  -p = specify folder holding an existing installation of Eigen
-  -v = set version of Eigen library to download and set up (default = 3.3.4)
-
-
 Example:
 
 make lib-smd args="-b"   # download/build in default lib/smd/eigen-eigen-*
 make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3
 """
 
-# settings
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the Eigen3 library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing Eigen installation")
+parser.add_argument("-v", "--version", default=version,
+                    help="set version of Eigen to download and build (default: %s)" % version)
 
-version = '3.3.4'
-tarball = "eigen.tar.gz"
+args = parser.parse_args()
 
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
 
-# parse args
+homepath = fullpath(".")
+eigenpath = "%s/eigen3" % homepath
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
-
-homepath = "."
-homedir = "eigen3"
-
-buildflag = False
-pathflag = False
-linkflag = True
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-v":
-    if iarg+2 > nargs: error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    eigenpath = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  else: error(help=help)
-
-homepath = fullpath(homepath)
+buildflag = args.build
+pathflag = args.path != None
 
 if (pathflag):
-  if not os.path.isdir(eigenpath): error("Eigen path does not exist")
-
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
-if (not buildflag and not pathflag):
-    error("Have to use either -b or -p flag")
+  eigenpath = args.path
+  if not os.path.isdir(eigenpath): sys.exit("Eigen path %s does not exist" % eigenpath)
+  eigenpath = fullpath(eigenpath)
 
 # download and unpack Eigen tarball
 # use glob to find name of dir it unpacks to
@@ -85,24 +68,25 @@ if buildflag:
   url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
   geturl(url,"%s/%s" % (homepath,tarball))
 
-  print("Unpacking Eigen tarball ...")
+  print("Cleaning up old folders ...")
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
+  edir.append(eigenpath)
   for one in edir:
     if os.path.isdir(one):
       shutil.rmtree(one)
+
+  print("Unpacking Eigen tarball ...")
   cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
-  os.rename(edir[0],"%s/%s" % (homepath,homedir))
+  os.rename(edir[0],eigenpath)
   os.remove(tarball)
 
 # create link in lib/smd to Eigen src dir
 
-if linkflag:
-  print("Creating link to Eigen files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if pathflag: linkdir = eigenpath
-  else: linkdir = "%s/%s" % (homepath,homedir)
-  cmd = 'ln -s "%s" includelink' % linkdir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+print("Creating link to Eigen include folder")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+linkdir = eigenpath
+cmd = 'ln -s "%s" includelink' % linkdir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

From c3a15e221d25ca79ebbb7069f2f4d6dfdd59227f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 14:13:40 -0500
Subject: [PATCH 163/405] use sys.exit() instead of the removed error()
 function

---
 lib/Install.py         | 4 ++--
 lib/gpu/Install.py     | 6 +++---
 lib/mscg/Install.py    | 7 ++++---
 lib/plumed/Install.py  | 9 +++++----
 lib/voronoi/Install.py | 3 ++-
 5 files changed, 16 insertions(+), 13 deletions(-)

diff --git a/lib/Install.py b/lib/Install.py
index e0ceacb220..605356d494 100644
--- a/lib/Install.py
+++ b/lib/Install.py
@@ -53,7 +53,7 @@ lib = os.path.basename(cwd)
 # reset EXTRAMAKE if requested
 
 if not os.path.exists("Makefile.%s" % machine):
-  error("lib/%s/Makefile.%s does not exist" % (lib,machine))
+  sys.exit("lib/%s/Makefile.%s does not exist" % (lib,machine))
 
 lines = open("Makefile.%s" % machine,'r').readlines()
 fp = open("Makefile.auto",'w')
@@ -82,7 +82,7 @@ except subprocess.CalledProcessError as e:
   sys.exit(1)
 
 if os.path.exists("lib%s.a" % lib): print("Build was successful")
-else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
+else: sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
 
 if has_extramake and not os.path.exists("Makefile.lammps"):
   print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib)
diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index 8f18bf3c7a..36024120ab 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -89,7 +89,7 @@ if args.output:
 # reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested
 
 if not os.path.exists("Makefile.%s" % isuffix):
-  error("lib/gpu/Makefile.%s does not exist" % isuffix)
+  sys.exit("lib/gpu/Makefile.%s does not exist" % isuffix)
 
 lines = open("Makefile.%s" % isuffix,'r').readlines()
 fp = open("Makefile.auto",'w')
@@ -129,9 +129,9 @@ if makeflag:
     sys.exit(1)
 
   if not os.path.exists("libgpu.a"):
-    error("Build of lib/gpu/libgpu.a was NOT successful")
+    sys.exit("Build of lib/gpu/libgpu.a was NOT successful")
   if not os.path.exists("Makefile.lammps"):
-    error("lib/gpu/Makefile.lammps was NOT created")
+    sys.exit("lib/gpu/Makefile.lammps was NOT created")
 
 # copy new Makefile.auto to Makefile.osuffix
 
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index ce74ef24d9..12a8aeb5c2 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -73,8 +73,9 @@ homepath = fullpath('.')
 homedir = "%s/%s" % (homepath,tardir)
 
 if (pathflag):
-    if not os.path.isdir(mscgpath): error("MS-CG path does not exist")
-    homedir = mscgpath
+    if not os.path.isdir(mscgpath):
+      sys.exit("MS-CG path %s does not exist" % mscgpath)
+    homedir = fullpath(mscgpath)
 
 # download and unpack MS-CG tarfile
 
@@ -104,7 +105,7 @@ if buildflag:
     cmd = 'cd "%s/src"; cp ../../Makefile.%s .; make -f Makefile.%s' % \
         (homedir,msuffix,msuffix)
   else:
-    error("Cannot find Makefile.%s" % msuffix)
+    sys.exit("Cannot find Makefile.%s" % msuffix)
   try:
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index f68041d2d2..e1a46a2380 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -68,8 +68,9 @@ homepath = fullpath('.')
 homedir = "%s/plumed2" % (homepath)
 
 if (pathflag):
-    if not os.path.isdir(plumedpath): error("Plumed2 path does not exist")
-    homedir = plumedpath
+    if not os.path.isdir(plumedpath):
+      sys.exit("Plumed2 path %s does not exist" % plumedpath)
+    homedir = fullpath(plumedpath)
 
 # download and unpack plumed2 tarball
 
@@ -82,7 +83,7 @@ if buildflag:
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     if not checkmd5sum(checksums[version],filename):
-      error("Checksum for plumed2 library does not match")
+      sys.exit("Checksum for plumed2 library does not match")
 
   print("Unpacking plumed2 source tarball ...")
   if os.path.exists("%s/plumed-%s" % (homepath,version)):
@@ -103,7 +104,7 @@ if buildflag:
   except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
     sys.exit(1)
- 
+
 # create 2 links in lib/plumed to plumed2 installation dir
 
 print("Creating links to plumed2 include and lib files")
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index b76ef42806..38f051d6b5 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -59,7 +59,8 @@ homepath = fullpath(".")
 homedir = "%s/%s" % (homepath,version)
 
 if (pathflag):
-    if not os.path.isdir(voropath): error("Voro++ path does not exist")
+    if not os.path.isdir(voropath):
+      sys.exit("Voro++ path %s does not exist" % voropath)
     homedir = voropath
 
 # download and unpack Voro++ tarball

From e4cf409d692e77dea6fdf5c225999d2f948d303a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 14:13:53 -0500
Subject: [PATCH 164/405] update default Eigen3 version to the latest release

---
 lib/smd/Install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 685345ed19..b6e3d4821e 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -15,7 +15,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = '3.3.4'
+version = '3.3.7'
 tarball = "eigen.tar.gz"
 
 # help message

From ef25afcedb5f1b9766c6cddd2223db35d24d6a49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 14:44:32 -0500
Subject: [PATCH 165/405] update Install.py for ScaFaCoS to use argparse

---
 lib/scafacos/.gitignore |   1 +
 lib/scafacos/Install.py | 142 +++++++++++++++++++---------------------
 2 files changed, 68 insertions(+), 75 deletions(-)

diff --git a/lib/scafacos/.gitignore b/lib/scafacos/.gitignore
index 66523c0cb3..2752e713ed 100644
--- a/lib/scafacos/.gitignore
+++ b/lib/scafacos/.gitignore
@@ -1,3 +1,4 @@
 /scafacos*
 /includelink
 /liblink
+/build
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 34247839cd..ee21f26945 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -1,14 +1,23 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the Scafacos library
+# Install.py tool to download, unpack, build, and link to the ScaFaCoS library
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,fullpath,which,geturl
+from install_helpers import fullpath,geturl,get_cpus
+from argparse import ArgumentParser
 
-# help message
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = "1.0.1"
+url = "https://github.com/scafacos/scafacos/releases/download/v%s/scafacos-%s.tar.gz" % (version, version)
+
+# extra help message
 
 help = """
 Syntax from src dir: make lib-scafacos args="-b"
@@ -16,101 +25,84 @@ Syntax from src dir: make lib-scafacos args="-b"
 Syntax from lib dir: python Install.py -b
                  or: python Install.py -p /usr/local/scafacos
 
-specify zero or more options, order does not matter
-
-  -b = download and build the Scafacos library
-  -p = specify folder of existing Scafacos installation
-
-   always creates includelink, liblink to Scafacos dirs
-
 Example:
 
 make lib-scafacos args="-b"   # download/build in lib/scafacos/scafacos
-make lib-scafacos args="-p $HOME/scafacos" # use existing Scafacos installation in $HOME
+make lib-scafacos args="-p $HOME/scafacos" # use existing ScaFaCoS installation in $HOME
 """
 
-# settings
+# parse and process arguments
 
-version = "scafacos-1.0.1"
-url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
-#url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the ScaFaCoS library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing ScaFaCoS installation")
+parser.add_argument("-v", "--version", default=version,
+                    help="set version of ScaFaCoS to download and build (default: %s)" % version)
 
-# parse args
+args = parser.parse_args()
 
-args = sys.argv[1:]
-nargs = len(args)
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
 
-homepath = "."
+buildflag = args.build
+pathflag = args.path != None
 
-buildflag = True 
-pathflag = False
-linkflag = True
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-v":
-    if iarg+2 > nargs: error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    scafacospath = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  else: error(help=help)
-
-homepath = fullpath(homepath)
-homedir = "%s/%s" % (homepath,version)
+homepath = fullpath(".")
+scafacospath = "%s/scafacos-%s" % (homepath,version)
 
 if (pathflag):
-    if not os.path.isdir(scafacospath): error("Scafacos path does not exist")
-    homedir =scafacospath
+  scafacospath = args.path
+  if not os.path.isdir("%s/include" % scafacospath):
+    sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath)
+  if (not os.path.isdir("%s/lib64" % scafacospath)) \
+     and (not os.path.isdir("%s/lib" % scafacospath)):
+    sys.exit("ScaFaCoS lib path for %s does not exist" % scafacospath)
+  scafacospath = fullpath(scafacospath)
 
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
-# download and unpack Scafacos tarball
+# download and unpack ScaFaCoS tarball
 
 if buildflag:
-  print("Downloading Scafacos ...")
-  geturl(url,"%s/%s.tar.gz" % (homepath,version))
+  print("Downloading ScaFaCoS ...")
+  geturl(url,"%s/scafacos-%s.tar.gz" % (homepath,version))
 
-  print("Unpacking Scafacos tarball ...")
-  if os.path.exists("%s/%s" % (homepath,version)):
-    shutil.rmtree("%s/%s" % (homepath,version))
-  cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
+  print("Unpacking ScaFaCoS tarball ...")
+  if os.path.exists(scafacospath):
+    shutil.rmtree(scafacospath)
+  cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,scafacospath)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s/%s.tar.gz" % (homepath,version))
-  if os.path.basename(homedir) != version:
-    if os.path.exists(homedir):
-      shutil.rmtree(homedir)
-    os.rename("%s/%s" % (homepath,version),homedir)
+  os.remove("%s.tar.gz" % scafacospath)
 
-# build Scafacos
-
-if buildflag:
-  print("Building Scafacos ...")
-  n_cpu = get_gpus()
-  cmd = 'cd "%s"; ./configure --prefix="%s/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (homedir,homedir,n_cpu)
+  # build ScaFaCoS
+  print("Building ScaFaCoS ...")
+  n_cpu = get_cpus()
+  cmd = 'cd "%s"; ./configure --prefix="%s/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath,homepath,n_cpu)
   try:
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
-    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
-    sys.exit(1)
+    sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8'))
 
-# create 2 links in lib/scafacos to Scafacos include/lib dirs
+# create 2 links in lib/scafacos to ScaFaCoS include/lib dirs
 
-if linkflag:
-  print("Creating links to Scafacos include and lib files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if os.path.isfile("liblink") or os.path.islink("liblink"):
-    os.remove("liblink")
-  cmd = 'ln -s "%s/build/include" includelink' % homedir
+print("Creating links to ScaFaCoS include and lib files")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+if os.path.isfile("liblink") or os.path.islink("liblink"):
+  os.remove("liblink")
+if buildflag:
+  cmd = 'ln -s "%s/build/include" includelink' % homepath
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/build/lib" liblink' % homedir
+  cmd = 'ln -s "%s/build/lib" liblink' % homepath
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+else:
+  cmd = 'ln -s "%s/include" includelink' % scafacospath
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  if os.path.isdir("%s/lib64" % scafacospath):
+    cmd = 'ln -s "%s/lib64" liblink' % scafacospath
+  else:
+    cmd = 'ln -s "%s/lib" liblink' % scafacospath
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

From b20be581c118de1a96d3b106a7a9e09b419a9705 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 15:02:09 -0500
Subject: [PATCH 166/405] update Eigen3 download to version 3.3.7 for CMake as
 well

---
 cmake/CMakeLists.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2c7723ab5d..c9da2cbaba 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -614,8 +614,8 @@ if(PKG_USER-SMD)
     message(STATUS "Eigen3 download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(Eigen3_build
-      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
-      URL_MD5 1a47e78efe365a97de0c022d127607c3
+      URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
+      URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
       CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     )
     ExternalProject_get_property(Eigen3_build SOURCE_DIR)

From 23ad82a074133539731f80f30ff81e146e5daa52 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 15:02:38 -0500
Subject: [PATCH 167/405] add md5sum check for ScaFaCoS download via Install.py

---
 lib/scafacos/Install.py | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index ee21f26945..8cfe8eb3f7 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -6,7 +6,7 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import fullpath,geturl,get_cpus
+from install_helpers import fullpath,geturl,get_cpus,checkmd5sum
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='Install.py',
@@ -17,6 +17,11 @@ parser = ArgumentParser(prog='Install.py',
 version = "1.0.1"
 url = "https://github.com/scafacos/scafacos/releases/download/v%s/scafacos-%s.tar.gz" % (version, version)
 
+# known checksums for different ScaFaCoS versions. used to validate the download.
+checksums = { \
+        '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738' \
+        }
+
 # extra help message
 
 help = """
@@ -69,6 +74,11 @@ if buildflag:
   print("Downloading ScaFaCoS ...")
   geturl(url,"%s/scafacos-%s.tar.gz" % (homepath,version))
 
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if version in checksums:
+    if not checkmd5sum(checksums[version],'%s/scafacos-%s.tar.gz' % (homepath,version)):
+      sys.exit("Checksum for ScaFaCoS library does not match")
+
   print("Unpacking ScaFaCoS tarball ...")
   if os.path.exists(scafacospath):
     shutil.rmtree(scafacospath)

From 4eb141391b693b513ab31691ab74c329ba4ca41b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 15:03:07 -0500
Subject: [PATCH 168/405] add md5 sum check for Eigen3 download via Install.py

---
 lib/smd/Install.py | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index b6e3d4821e..0c33cb36ef 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -18,6 +18,15 @@ parser = ArgumentParser(prog='Install.py',
 version = '3.3.7'
 tarball = "eigen.tar.gz"
 
+# known checksums for different Eigen versions. used to validate the download.
+checksums = { \
+              '3.3.4' : '1a47e78efe365a97de0c022d127607c3', \
+              '3.3.5' : 'ee48cafede2f51fe33984ff5c9f48026', \
+              '3.3.6' : 'd1be14064b50310b0eb2b49e402c64d7', \
+              '3.3.7' : 'f2a417d083fe8ca4b8ed2bc613d20f07' \
+}
+
+
 # help message
 
 help = """

From 718428df6887dbfe7a526a41a05e34c3d4c8f218 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 15:03:29 -0500
Subject: [PATCH 169/405] add md5 sum check for Voro++ download via Install.py

---
 lib/voronoi/Install.py | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 38f051d6b5..2312d22ea4 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -6,7 +6,7 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import get_cpus,fullpath,geturl
+from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='Install.py',
@@ -17,6 +17,11 @@ parser = ArgumentParser(prog='Install.py',
 version = "voro++-0.4.6"
 url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
 
+# known checksums for different Voro++ versions. used to validate the download.
+checksums = { \
+        'voro++-0.4.6' : '2338b824c3b7b25590e18e8df5d68af9' \
+        }
+
 # extra help message
 
 help = """
@@ -69,6 +74,11 @@ if buildflag:
   print("Downloading Voro++ ...")
   geturl(url,"%s/%s.tar.gz" % (homepath,version))
 
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if version in checksums:
+    if not checkmd5sum(checksums[version],'%s/%s.tar.gz' % (homepath,version)):
+      sys.exit("Checksum for Voro++ library does not match")
+
   print("Unpacking Voro++ tarball ...")
   if os.path.exists("%s/%s" % (homepath,version)):
     shutil.rmtree("%s/%s" % (homepath,version))

From 2604b60eb8c880adaa3db170575ff3d16718c16b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 16:29:07 -0500
Subject: [PATCH 170/405] properly apply version flag

---
 lib/scafacos/Install.py |  1 +
 lib/smd/Install.py      | 12 +++++++++---
 2 files changed, 10 insertions(+), 3 deletions(-)

diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 8cfe8eb3f7..91ab10e099 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -55,6 +55,7 @@ if args.build == False and not args.path:
 
 buildflag = args.build
 pathflag = args.path != None
+version = args.version
 
 homepath = fullpath(".")
 scafacospath = "%s/scafacos-%s" % (homepath,version)
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 0c33cb36ef..c0db3e9a38 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -6,8 +6,7 @@
 from __future__ import print_function
 import sys,os,re,glob,subprocess,shutil
 sys.path.append('..')
-from install_helpers import fullpath,geturl
-
+from install_helpers import fullpath,geturl,checkmd5sum
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='Install.py',
@@ -26,7 +25,6 @@ checksums = { \
               '3.3.7' : 'f2a417d083fe8ca4b8ed2bc613d20f07' \
 }
 
-
 # help message
 
 help = """
@@ -63,6 +61,7 @@ eigenpath = "%s/eigen3" % homepath
 
 buildflag = args.build
 pathflag = args.path != None
+version = args.version
 
 if (pathflag):
   eigenpath = args.path
@@ -77,6 +76,13 @@ if buildflag:
   url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
   geturl(url,"%s/%s" % (homepath,tarball))
 
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if version in checksums:
+    print("checking version %s\n" % version)
+    if not checkmd5sum(checksums[version],'%s/%s' % (homepath,tarball)):
+      sys.exit("Checksum for Eigen library does not match")
+
+
   print("Cleaning up old folders ...")
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
   edir.append(eigenpath)

From 659bec582e926ba4c943030df8161e1cb4510c14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 16:54:44 -0500
Subject: [PATCH 171/405] update Install.py for LATTE to use the argparse
 module

---
 lib/latte/Install.py | 128 +++++++++++++++++++------------------------
 1 file changed, 57 insertions(+), 71 deletions(-)

diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index d9cc2a851a..76538941cb 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -6,7 +6,23 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which,geturl,checkmd5sum
+from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+version = '1.2.1'
+suffix = 'gfortran'
+
+# known checksums for different LATTE versions. used to validate the download.
+checksums = { \
+        '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \
+        '1.2.0' : '68bf0db879da5e068a71281020239ae7', \
+        '1.2.1' : '85ac414fdada2d04619c8f936344df14', \
+        }
 
 # help message
 
@@ -21,77 +37,50 @@ Syntax from lib dir: python Install.py -b
                  or: python Install.py -m gfortran
                  or: python Install.py -v 1.2.1 -b
 
-specify one or more options, order does not matter
-
-  -b = download and build the LATTE library
-  -p = specify folder of existing LATTE installation
-  -m = copy Makefile.lammps.suffix to Makefile.lammps
-  -v = set version of LATTE library to download and set up (default = 1.2.1)
-
 Example:
 
 make lib-latte args="-b -m gfortran"   # download/build in lib/latte
 make lib-latte args="-p $HOME/latte"   # use existing LATTE installation
 """
 
-# settings
 
-version = '1.2.1'
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build the Eigen3 library")
+pgroup.add_argument("-p", "--path",
+                    help="specify folder of existing Eigen installation")
+parser.add_argument("-m", "--machine", choices=['gfortran','ifort','linalg','serial','mpi'],
+                    help="suffix of a Makefile.lammps.* file used for linking LAMMPS with this library")
+parser.add_argument("-v", "--version", default=version,
+                    help="set version of Eigen to download and build (default: %s)" % version)
 
-# known checksums for different LATTE versions. used to validate the download.
-checksums = { \
-        '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \
-        '1.2.0' : '68bf0db879da5e068a71281020239ae7', \
-        '1.2.1' : '85ac414fdada2d04619c8f936344df14', \
-        }
+args = parser.parse_args()
 
-# parse args
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path:
+  parser.print_help()
+  sys.exit(help)
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+homepath = fullpath(".")
 
-homepath = "."
+buildflag = args.build
+pathflag = args.path != None
+version = args.version
+suffixflag = args.machine != None
+suffix = args.machine
 
-buildflag = False
-pathflag = False
-suffixflag = False
-linkflag = True
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    lattedir = fullpath(args[iarg+1])
-    pathflag = True
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  elif args[iarg] == "-m":
-    if iarg+2 > nargs: error(help=help)
-    suffix = args[iarg+1]
-    suffixflag = True
-    iarg += 2
-  elif args[iarg] == "-v":
-    if iarg+2 > nargs: error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  else: error(help=help)
+if (pathflag):
+  lattedir = args.path
+  if not os.path.isdir(lattedir): sys.exit("LATTE path %s does not exist" % lattedir)
+  lattedir = fullpath(lattedir)
 
 homedir = "LATTE-%s" % version
 
-if (buildflag and pathflag):
-    error("Cannot use -b and -p flag at the same time")
-
 if buildflag:
   url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
   lattepath = fullpath(homepath)
   lattedir = "%s/%s" % (lattepath,homedir)
 
-if pathflag:
-  if not os.path.isdir(lattedir): error("LATTE path does not exist")
-
 # download and unpack LATTE tarball
 
 if buildflag:
@@ -101,7 +90,7 @@ if buildflag:
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     if not checkmd5sum(checksums[version],'LATTE.tar.gz'):
-      error("Checksum for LATTE library does not match")
+      sys.exit("Checksum for LATTE library does not match")
 
   print("Unpacking LATTE ...")
   if os.path.exists(lattedir):
@@ -119,30 +108,27 @@ if buildflag:
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
-    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
-    sys.exit(1)
+    sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8'))
 
 # create 3 links in lib/latte to LATTE dirs
-# do this -b or -p is set
 
-if buildflag or pathflag:
-  print("Creating links to LATTE files")
-  if os.path.isfile("includelink") or os.path.islink("includelink"):
-    os.remove("includelink")
-  if os.path.isfile("liblink") or os.path.islink("liblink"):
-    os.remove("liblink")
-  if os.path.isfile("filelink.o") or os.path.islink("filelink.o"):
-    os.remove("filelink.o")
-  cmd = 'ln -s "%s/src" includelink' % lattedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s" liblink' % lattedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/src/latte_c_bind.o" filelink.o' % lattedir
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+print("Creating links to LATTE files")
+if os.path.isfile("includelink") or os.path.islink("includelink"):
+  os.remove("includelink")
+if os.path.isfile("liblink") or os.path.islink("liblink"):
+  os.remove("liblink")
+if os.path.isfile("filelink.o") or os.path.islink("filelink.o"):
+  os.remove("filelink.o")
+cmd = 'ln -s "%s/src" includelink' % lattedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+cmd = 'ln -s "%s" liblink' % lattedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+cmd = 'ln -s "%s/src/latte_c_bind.o" filelink.o' % lattedir
+subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
 
 # copy Makefile.lammps.suffix to Makefile.lammps
 
-if suffixflag:
+if suffixflag or not os.path.exists("Makefile.lammps"):
   print("Creating Makefile.lammps")
   if os.path.exists("Makefile.lammps.%s" % suffix):
     cmd = 'cp Makefile.lammps.%s Makefile.lammps' % suffix

From dc5385b2905f1a5a5540e8b14b149adeb865c8c4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 17:13:46 -0500
Subject: [PATCH 172/405] add argparse support to Install.py in message lib

---
 lib/message/Install.py | 52 ++++++++++++++++--------------------------
 1 file changed, 20 insertions(+), 32 deletions(-)

diff --git a/lib/message/Install.py b/lib/message/Install.py
index 293ff74d68..fb029c69c1 100644
--- a/lib/message/Install.py
+++ b/lib/message/Install.py
@@ -6,7 +6,11 @@
 from __future__ import print_function
 import sys,os,re,subprocess
 sys.path.append('..')
-from install_helpers import error,get_cpus,fullpath,which
+from install_helpers import get_cpus,fullpath
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
 
 # help message
 
@@ -16,46 +20,30 @@ Syntax from src dir: make lib-message args="-m"
 Syntax from lib dir: python Install.py -m
                  or: python Install.py -s -z 
 
-specify zero or more options, order does not matter
-
-  -m = parallel build of CSlib library
-  -s = serial build of CSlib library
-  -z = build CSlib library with ZMQ socket support, default = no ZMQ support
-
 Example:
 
 make lib-message args="-m -z"   # build parallel CSlib with ZMQ support
 make lib-message args="-s"   # build serial CSlib with no ZMQ support
 """
 
-# parse args
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-m", "--mpi", action="store_true",
+                    help="parallel build of CSlib with MPI")
+pgroup.add_argument("-s", "--serial", action="store_true",
+                    help="serial build of CSlib")
+parser.add_argument("-z", "--zmq", default=False, action="store_true",
+                    help="build CSlib with ZMQ socket support, default ()")
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+args = parser.parse_args()
 
-mpiflag = False
-serialflag = False
-zmqflag = False
+# print help message and exit, if neither build nor path options are given
+if args.mpi == False and args.serial == False:
+  parser.print_help()
+  sys.exit(help)
 
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-m":
-    mpiflag = True
-    iarg += 1
-  elif args[iarg] == "-s":
-    serialflag = True
-    iarg += 1
-  elif args[iarg] == "-z":
-    zmqflag = True
-    iarg += 1
-  else: error(help=help)
-
-if (not mpiflag and not serialflag):
-  error("Must use either -m or -s flag")
-
-if (mpiflag and serialflag):
-  error("Cannot use -m and -s flag at the same time")
+mpiflag = args.mpi
+serialflag = args.serial
+zmqflag = args.zmq
 
 # build CSlib
 # copy resulting lib to cslib/src/libmessage.a

From 54679b69f474765261ee3f7204eae24d63285cf6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 17:40:18 -0500
Subject: [PATCH 173/405] add argparse support to Install.py for kim library

---
 lib/kim/Install.py | 108 ++++++++++++++++++---------------------------
 1 file changed, 43 insertions(+), 65 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 46849873cb..ea2eaaacf3 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -6,7 +6,16 @@
 from __future__ import print_function
 import sys,os,re,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,fullpath,which,geturl
+from install_helpers import fullpath,geturl
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+thisdir = fullpath('.')
+version = "kim-api-v1.9.5"
 
 # help message
 
@@ -20,27 +29,12 @@ Syntax from lib dir: python Install.py -b -v version  -a kim-name
                  or: python Install.py -n -a kim-name
                  or: python Install.py -p /usr/local/open-kim -a kim-name
 
-specify one or more options, order does not matter
-
-  -v = version of KIM API library to use
-       default = kim-api-v1.9.5 (current as of May 2018)
-  -b = download and build base KIM API library with example Models
-       this will delete any previous installation in the current folder
-  -n = do NOT download and build base KIM API library.
-       Use an existing installation
-  -p = specify location of KIM API installation (implies -n)
-  -a = add single KIM model or model driver with kim-name
-       to existing KIM API lib (see example below).
-       If kim-name = everything, then rebuild KIM API library with
-       *all* available OpenKIM Models (make take a long time).
-  -vv = be more verbose about what is happening while the script runs
-
 Examples:
 
 make lib-kim args="-b" # install KIM API lib with only example models
-make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # Ditto plus one model
+make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"   # only add one model or model driver
+make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"    # only add one model or model driver
 
 See the list of KIM model drivers here:
 https://openkim.org/kim-items/model-drivers/alphabetical
@@ -53,62 +47,47 @@ https://openkim.org/kim-api
 in the "What is in the KIM API source package?" section
 """
 
-# parse args
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build base KIM API library with example Models.")
+pgroup.add_argument("-n", "--nochange", action="store_true",
+                    help="no changes to the base KIM API. Use currently configured one. ")
+pgroup.add_argument("-p", "--path",
+                    help="specify location of KIM API installation.")
+parser.add_argument("-v", "--version", default=version,
+                    help="set version of KIM API library to download and build (default: %s)" % version)
+parser.add_argument("-a", "--add",
+                    help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)")
+parser.add_argument("-vv", "--verbose", action="store_true",
+                    help="be more verbose about is happening while this script runs")
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+args = parser.parse_args()
 
-thisdir = fullpath('.')
-version = "kim-api-v1.9.5"
+# print help message and exit, if neither build nor path options are given
+if args.build == False and not args.path and args.nochange == False:
+  parser.print_help()
+  sys.exit(help)
 
-buildflag = False
+buildflag = args.build
+pathflag = args.path != None
+addflag = args.add != None
+addmodelname = args.add
 everythingflag = False
-addflag = False
-verboseflag = False
-pathflag = False
+if addflag and addmodelname == "everything":
+  everythingflag = True
+  buildflag = True
+verboseflag = args.verbose
 
-iarg = 0
-while iarg < len(args):
-  if args[iarg] == "-v":
-    if iarg+2 > len(args): error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  elif args[iarg] == "-n":
-    buildflag = False
-    iarg += 1
-  elif args[iarg] == "-p":
-    if iarg+2 > len(args): error(help=help)
-    kimdir = fullpath(args[iarg+1])
-    pathflag = True
-    buildflag = False
-    iarg += 2
-  elif args[iarg] == "-a":
-    addflag = True
-    if iarg+2 > len(args): error(help=help)
-    addmodelname = args[iarg+1]
-    if addmodelname == "everything":
-      buildflag = True
-      everythingflag = True
-      addflag = False
-    iarg += 2
-  elif args[iarg] == "-vv":
-    verboseflag = True
-    iarg += 1
-  else: error(help=help)
+if pathflag:
+  kimdir = args.path
+  if not os.path.isdir(kimdir): sys.exit("KIM API path %s does not exist" % kimdir)
+  kimdir = fullpath(kimdir)
 
 url = "https://s3.openkim.org/kim-api/%s.txz" % version
 
 # set KIM API directory
 
 if pathflag:
-  if not os.path.isdir(kimdir):
-    print("\nkim-api is not installed at %s" % kimdir)
-    error(help=help)
-
   # configure LAMMPS to use existing kim-api installation
   with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile:
     mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir)
@@ -196,8 +175,7 @@ if addflag:
     kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
 
   if not os.path.isdir(kimdir):
-    print("\nkim-api is not installed")
-    error(help=help)
+    sys.exit("\nkim-api is not installed")
 
   # download single model
   cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)

From d01c28002f04e2d4ae0cab93c2c6d751c6d3ac22 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 17:47:36 -0500
Subject: [PATCH 174/405] update plumed support to use newer version of the
 library

---
 cmake/CMakeLists.txt  | 4 ++--
 lib/plumed/Install.py | 7 ++++---
 2 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c9da2cbaba..bef185df26 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -559,8 +559,8 @@ if(PKG_USER-PLUMED)
     message(STATUS "PLUMED download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(plumed_build
-      URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-src-2.4.3.tgz
-      URL_MD5 b1be7c48971627febc11c61b70767fc5
+      URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz
+      URL_MD5 71ed465bdc7c2059e282dbda8d564e71
       BUILD_IN_SOURCE 1
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> ${CONFIGURE_REQUEST_PIC})
     ExternalProject_get_property(plumed_build INSTALL_DIR)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index e1a46a2380..5bd16ee3af 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -14,7 +14,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = "2.4.3"
+version = "2.4.4"
 mode = "static"
 
 # help message
@@ -38,7 +38,8 @@ make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 install
 checksums = { \
         '2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
         '2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
-        '2.5b'  : 'e341bdef469be1da058b8a0b97a3db22', \
+        '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
+        '2.5.0' : '6224cd089493661e19ceacccd35cf911', \
         }
 
 # parse and process arguments
@@ -67,7 +68,7 @@ plumedpath= args.path
 homepath = fullpath('.')
 homedir = "%s/plumed2" % (homepath)
 
-if (pathflag):
+if pathflag:
     if not os.path.isdir(plumedpath):
       sys.exit("Plumed2 path %s does not exist" % plumedpath)
     homedir = fullpath(plumedpath)

From cea0855fe4deddeaab8d3982ec83f17956aa7c89 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 17:47:58 -0500
Subject: [PATCH 175/405] small programming style cleanup

---
 lib/latte/Install.py    | 2 +-
 lib/mscg/Install.py     | 2 +-
 lib/scafacos/Install.py | 2 +-
 lib/smd/Install.py      | 2 +-
 lib/voronoi/Install.py  | 2 +-
 5 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 76538941cb..61f52943d8 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -69,7 +69,7 @@ version = args.version
 suffixflag = args.machine != None
 suffix = args.machine
 
-if (pathflag):
+if pathflag:
   lattedir = args.path
   if not os.path.isdir(lattedir): sys.exit("LATTE path %s does not exist" % lattedir)
   lattedir = fullpath(lattedir)
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index 12a8aeb5c2..39b673a901 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -72,7 +72,7 @@ tardir = "MSCG-release-%s" % mscgver
 homepath = fullpath('.')
 homedir = "%s/%s" % (homepath,tardir)
 
-if (pathflag):
+if pathflag:
     if not os.path.isdir(mscgpath):
       sys.exit("MS-CG path %s does not exist" % mscgpath)
     homedir = fullpath(mscgpath)
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 91ab10e099..3bbda90478 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -60,7 +60,7 @@ version = args.version
 homepath = fullpath(".")
 scafacospath = "%s/scafacos-%s" % (homepath,version)
 
-if (pathflag):
+if pathflag:
   scafacospath = args.path
   if not os.path.isdir("%s/include" % scafacospath):
     sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath)
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index c0db3e9a38..7e85582d99 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -63,7 +63,7 @@ buildflag = args.build
 pathflag = args.path != None
 version = args.version
 
-if (pathflag):
+if pathflag:
   eigenpath = args.path
   if not os.path.isdir(eigenpath): sys.exit("Eigen path %s does not exist" % eigenpath)
   eigenpath = fullpath(eigenpath)
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 2312d22ea4..126327ed18 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -63,7 +63,7 @@ voropath = args.path
 homepath = fullpath(".")
 homedir = "%s/%s" % (homepath,version)
 
-if (pathflag):
+if pathflag:
     if not os.path.isdir(voropath):
       sys.exit("Voro++ path %s does not exist" % voropath)
     homedir = voropath

From 1ae112e563c0f2a71b0768676e49ea39ab6b0541 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Jan 2019 18:03:32 -0500
Subject: [PATCH 176/405] small tweaks and improved consistency for Install.py
 in lib/kim

---
 lib/kim/Install.py | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index ea2eaaacf3..b2b381ec01 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -50,10 +50,10 @@ in the "What is in the KIM API source package?" section
 pgroup = parser.add_mutually_exclusive_group()
 pgroup.add_argument("-b", "--build", action="store_true",
                     help="download and build base KIM API library with example Models.")
-pgroup.add_argument("-n", "--nochange", action="store_true",
-                    help="no changes to the base KIM API. Use currently configured one. ")
+pgroup.add_argument("-n", "--nobuild", action="store_true",
+                    help="use the previously downloaded and compiled base KIM API.")
 pgroup.add_argument("-p", "--path",
-                    help="specify location of KIM API installation.")
+                    help="specify location of existing KIM API installation.")
 parser.add_argument("-v", "--version", default=version,
                     help="set version of KIM API library to download and build (default: %s)" % version)
 parser.add_argument("-a", "--add",
@@ -64,7 +64,7 @@ parser.add_argument("-vv", "--verbose", action="store_true",
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path and args.nochange == False:
+if args.build == False and not args.path and args.nobuild == False:
   parser.print_help()
   sys.exit(help)
 
@@ -79,6 +79,7 @@ if addflag and addmodelname == "everything":
 verboseflag = args.verbose
 
 if pathflag:
+  buildflag = False
   kimdir = args.path
   if not os.path.isdir(kimdir): sys.exit("KIM API path %s does not exist" % kimdir)
   kimdir = fullpath(kimdir)
@@ -98,6 +99,8 @@ if pathflag:
   print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir,kimdir))
 else:
   kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
+  if args.nobuild and not os.path.isdir(kimdir):
+    sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b")
 
 # download KIM tarball, unpack, build KIM
 if buildflag:

From 6702f65fbbbbe6d6768474beb940e4d878dc476a Mon Sep 17 00:00:00 2001
From: Steven Vandenbrande <Steven.Vandenbrande@UGent.be>
Date: Tue, 15 Jan 2019 10:06:42 +0100
Subject: [PATCH 177/405] Fix mistake in virial calculation for
 improper_fourier and improper_umbrella

---
 src/MOLECULE/improper_umbrella.cpp     | 44 ++++++++++++------------
 src/USER-MISC/improper_fourier.cpp     | 46 ++++++++++++-------------
 src/USER-OMP/improper_fourier_omp.cpp  | 47 +++++++++++++-------------
 src/USER-OMP/improper_umbrella_omp.cpp | 44 ++++++++++++------------
 4 files changed, 91 insertions(+), 90 deletions(-)

diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp
index 31d7cba54d..8ed3d3a84c 100644
--- a/src/MOLECULE/improper_umbrella.cpp
+++ b/src/MOLECULE/improper_umbrella.cpp
@@ -189,17 +189,17 @@ void ImproperUmbrella::compute(int eflag, int vflag)
     dahy = ary-c*hry;
     dahz = arz-c*hrz;
 
-    f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
-    f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
-    f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
+    f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
+    f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
+    f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
 
-    f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
-    f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
-    f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
+    f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
+    f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
+    f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
 
-    f4[0] = dahx*rhr;
-    f4[1] = dahy*rhr;
-    f4[2] = dahz*rhr;
+    f4[0] = dahx*rhr*a;
+    f4[1] = dahy*rhr*a;
+    f4[2] = dahz*rhr*a;
 
     f1[0] = -(f2[0] + f3[0] + f4[0]);
     f1[1] = -(f2[1] + f3[1] + f4[1]);
@@ -208,27 +208,27 @@ void ImproperUmbrella::compute(int eflag, int vflag)
     // apply force to each of 4 atoms
 
     if (newton_bond || i1 < nlocal) {
-      f[i1][0] += f1[0]*a;
-      f[i1][1] += f1[1]*a;
-      f[i1][2] += f1[2]*a;
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
     }
 
     if (newton_bond || i2 < nlocal) {
-      f[i2][0] += f3[0]*a;
-      f[i2][1] += f3[1]*a;
-      f[i2][2] += f3[2]*a;
+      f[i2][0] += f3[0];
+      f[i2][1] += f3[1];
+      f[i2][2] += f3[2];
     }
 
     if (newton_bond || i3 < nlocal) {
-      f[i3][0] += f2[0]*a;
-      f[i3][1] += f2[1]*a;
-      f[i3][2] += f2[2]*a;
+      f[i3][0] += f2[0];
+      f[i3][1] += f2[1];
+      f[i3][2] += f2[2];
     }
 
     if (newton_bond || i4 < nlocal) {
-      f[i4][0] += f4[0]*a;
-      f[i4][1] += f4[1]*a;
-      f[i4][2] += f4[2]*a;
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
     }
 
     if (evflag) {
@@ -247,7 +247,7 @@ void ImproperUmbrella::compute(int eflag, int vflag)
       vb3y = x[i4][1] - x[i3][1];
       vb3z = x[i4][2] - x[i3][2];
 
-      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
+      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4,
                vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
     }
   }
diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp
index 11478d08ea..927478fa1a 100644
--- a/src/USER-MISC/improper_fourier.cpp
+++ b/src/USER-MISC/improper_fourier.cpp
@@ -206,17 +206,17 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
   dahy = ary-c*hry;
   dahz = arz-c*hrz;
 
-  f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
-  f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
-  f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
+  f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
+  f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
+  f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
 
-  f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
-  f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
-  f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
+  f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
+  f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
+  f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
 
-  f4[0] = dahx*rhr;
-  f4[1] = dahy*rhr;
-  f4[2] = dahz*rhr;
+  f4[0] = dahx*rhr*a;
+  f4[1] = dahy*rhr*a;
+  f4[2] = dahz*rhr*a;
 
   f1[0] = -(f2[0] + f3[0] + f4[0]);
   f1[1] = -(f2[1] + f3[1] + f4[1]);
@@ -225,32 +225,32 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
   // apply force to each of 4 atoms
 
   if (newton_bond || i1 < nlocal) {
-    f[i1][0] += f1[0]*a;
-    f[i1][1] += f1[1]*a;
-    f[i1][2] += f1[2]*a;
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
   }
 
   if (newton_bond || i2 < nlocal) {
-    f[i2][0] += f3[0]*a;
-    f[i2][1] += f3[1]*a;
-    f[i2][2] += f3[2]*a;
+    f[i2][0] += f3[0];
+    f[i2][1] += f3[1];
+    f[i2][2] += f3[2];
   }
 
   if (newton_bond || i3 < nlocal) {
-    f[i3][0] += f2[0]*a;
-    f[i3][1] += f2[1]*a;
-    f[i3][2] += f2[2]*a;
+    f[i3][0] += f2[0];
+    f[i3][1] += f2[1];
+    f[i3][2] += f2[2];
   }
 
   if (newton_bond || i4 < nlocal) {
-    f[i4][0] += f4[0]*a;
-    f[i4][1] += f4[1]*a;
-    f[i4][2] += f4[2]*a;
+    f[i4][0] += f4[0];
+    f[i4][1] += f4[1];
+    f[i4][2] += f4[2];
   }
 
   if (evflag)
-    ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
-             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4,
+               -vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp
index aed04003a5..77dd36b64f 100644
--- a/src/USER-OMP/improper_fourier_omp.cpp
+++ b/src/USER-OMP/improper_fourier_omp.cpp
@@ -239,17 +239,17 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
   dahy = ary-c*hry;
   dahz = arz-c*hrz;
 
-  f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
-  f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
-  f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
+  f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
+  f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
+  f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
 
-  f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
-  f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
-  f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
+  f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
+  f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
+  f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
 
-  f4[0] = dahx*rhr;
-  f4[1] = dahy*rhr;
-  f4[2] = dahz*rhr;
+  f4[0] = dahx*rhr*a;
+  f4[1] = dahy*rhr*a;
+  f4[2] = dahz*rhr*a;
 
   f1[0] = -(f2[0] + f3[0] + f4[0]);
   f1[1] = -(f2[1] + f3[1] + f4[1]);
@@ -258,30 +258,31 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
   // apply force to each of 4 atoms
 
   if (NEWTON_BOND || i1 < nlocal) {
-    f[i1][0] += f1[0]*a;
-    f[i1][1] += f1[1]*a;
-    f[i1][2] += f1[2]*a;
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
   }
 
   if (NEWTON_BOND || i2 < nlocal) {
-    f[i2][0] += f3[0]*a;
-    f[i2][1] += f3[1]*a;
-    f[i2][2] += f3[2]*a;
+    f[i2][0] += f3[0];
+    f[i2][1] += f3[1];
+    f[i2][2] += f3[2];
   }
 
   if (NEWTON_BOND || i3 < nlocal) {
-    f[i3][0] += f2[0]*a;
-    f[i3][1] += f2[1]*a;
-    f[i3][2] += f2[2]*a;
+    f[i3][0] += f2[0];
+    f[i3][1] += f2[1];
+    f[i3][2] += f2[2];
   }
 
   if (NEWTON_BOND || i4 < nlocal) {
-    f[i4][0] += f4[0]*a;
-    f[i4][1] += f4[1]*a;
-    f[i4][2] += f4[2]*a;
+    f[i4][0] += f4[0];
+    f[i4][1] += f4[1];
+    f[i4][2] += f4[2];
   }
 
   if (EVFLAG)
-    ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
-                 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
+    ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4,
+                 -vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z,thr);
+
 }
diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp
index dc11f24a4d..69d41176c6 100644
--- a/src/USER-OMP/improper_umbrella_omp.cpp
+++ b/src/USER-OMP/improper_umbrella_omp.cpp
@@ -212,17 +212,17 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
     dahy = ary-c*hry;
     dahz = arz-c*hrz;
 
-    f2[0] = (dhay*vb1z - dhaz*vb1y)*rar;
-    f2[1] = (dhaz*vb1x - dhax*vb1z)*rar;
-    f2[2] = (dhax*vb1y - dhay*vb1x)*rar;
+    f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
+    f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
+    f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
 
-    f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar;
-    f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar;
-    f3[2] = (-dhax*vb2y + dhay*vb2x)*rar;
+    f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
+    f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
+    f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
 
-    f4[0] = dahx*rhr;
-    f4[1] = dahy*rhr;
-    f4[2] = dahz*rhr;
+    f4[0] = dahx*rhr*a;
+    f4[1] = dahy*rhr*a;
+    f4[2] = dahz*rhr*a;
 
     f1[0] = -(f2[0] + f3[0] + f4[0]);
     f1[1] = -(f2[1] + f3[1] + f4[1]);
@@ -231,27 +231,27 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
     // apply force to each of 4 atoms
 
     if (NEWTON_BOND || i1 < nlocal) {
-      f[i1].x += f1[0]*a;
-      f[i1].y += f1[1]*a;
-      f[i1].z += f1[2]*a;
+      f[i1].x += f1[0];
+      f[i1].y += f1[1];
+      f[i1].z += f1[2];
     }
 
     if (NEWTON_BOND || i2 < nlocal) {
-      f[i2].x += f3[0]*a;
-      f[i2].y += f3[1]*a;
-      f[i2].z += f3[2]*a;
+      f[i2].x += f3[0];
+      f[i2].y += f3[1];
+      f[i2].z += f3[2];
     }
 
     if (NEWTON_BOND || i3 < nlocal) {
-      f[i3].x += f2[0]*a;
-      f[i3].y += f2[1]*a;
-      f[i3].z += f2[2]*a;
+      f[i3].x += f2[0];
+      f[i3].y += f2[1];
+      f[i3].z += f2[2];
     }
 
     if (NEWTON_BOND || i4 < nlocal) {
-      f[i4].x += f4[0]*a;
-      f[i4].y += f4[1]*a;
-      f[i4].z += f4[2]*a;
+      f[i4].x += f4[0];
+      f[i4].y += f4[1];
+      f[i4].z += f4[2];
     }
 
     if (EVFLAG) {
@@ -270,7 +270,7 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
       vb3y = x[i4].y - x[i3].y;
       vb3z = x[i4].z - x[i3].z;
 
-      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
+      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4,
                    vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
     }
   }

From f8a8704ef4e55ae6ee41e50ea4966328f977ef5a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Jan 2019 18:07:50 -0500
Subject: [PATCH 178/405] use os.path.join(), os.symlink(), shutile.copyfile()
 and tarfile module

---
 lib/latte/Install.py   | 36 +++++++++++++++++-------------------
 lib/smd/Install.py     | 25 ++++++++++++++-----------
 lib/voronoi/Install.py | 35 ++++++++++++++++++-----------------
 3 files changed, 49 insertions(+), 47 deletions(-)

diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 61f52943d8..4f2901933b 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
+import sys,os,re,subprocess,shutil,tarfile
 sys.path.append('..')
 from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
 from argparse import ArgumentParser
@@ -46,13 +46,13 @@ make lib-latte args="-p $HOME/latte"   # use existing LATTE installation
 
 pgroup = parser.add_mutually_exclusive_group()
 pgroup.add_argument("-b", "--build", action="store_true",
-                    help="download and build the Eigen3 library")
+                    help="download and build the LATTE library")
 pgroup.add_argument("-p", "--path",
-                    help="specify folder of existing Eigen installation")
+                    help="specify folder of existing LATTE installation")
 parser.add_argument("-m", "--machine", choices=['gfortran','ifort','linalg','serial','mpi'],
                     help="suffix of a Makefile.lammps.* file used for linking LAMMPS with this library")
 parser.add_argument("-v", "--version", default=version,
-                    help="set version of Eigen to download and build (default: %s)" % version)
+                    help="set version of LATTE to download and build (default: %s)" % version)
 
 args = parser.parse_args()
 
@@ -79,7 +79,7 @@ homedir = "LATTE-%s" % version
 if buildflag:
   url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
   lattepath = fullpath(homepath)
-  lattedir = "%s/%s" % (lattepath,homedir)
+  lattedir = os.path.join(lattepath,homedir)
 
 # download and unpack LATTE tarball
 
@@ -95,13 +95,14 @@ if buildflag:
   print("Unpacking LATTE ...")
   if os.path.exists(lattedir):
     shutil.rmtree(lattedir)
-  cmd = 'cd "%s"; tar zxvf LATTE.tar.gz' % lattepath
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s/LATTE.tar.gz" % lattepath)
+  if tarfile.is_tarfile('LATTE.tar.gz'):
+    tgz = tarfile.open('LATTE.tar.gz')
+    tgz.extractall()
+    os.remove('LATTE.tar.gz')
+  else:
+    sys.exit("File LATTE.tar.gz is not a supported archive")
 
-# build LATTE
-
-if buildflag:
+  # build LATTE
   print("Building LATTE ...")
   cmd = 'cd "%s"; make' % lattedir
   try:
@@ -119,17 +120,14 @@ if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
 if os.path.isfile("filelink.o") or os.path.islink("filelink.o"):
   os.remove("filelink.o")
-cmd = 'ln -s "%s/src" includelink' % lattedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-cmd = 'ln -s "%s" liblink' % lattedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-cmd = 'ln -s "%s/src/latte_c_bind.o" filelink.o' % lattedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+os.symlink(os.path.join(lattedir,'src'),'includelink')
+os.symlink(lattedir,'liblink')
+os.symlink(os.path.join(lattedir,'src','latte_c_bind.o'),'filelink.o')
 
 # copy Makefile.lammps.suffix to Makefile.lammps
 
 if suffixflag or not os.path.exists("Makefile.lammps"):
+  if suffix == None: suffix = 'gfortran'
   print("Creating Makefile.lammps")
   if os.path.exists("Makefile.lammps.%s" % suffix):
-    cmd = 'cp Makefile.lammps.%s Makefile.lammps' % suffix
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps')
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 7e85582d99..8991cc9e00 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,glob,subprocess,shutil
+import sys,os,re,glob,subprocess,shutil,tarfile
 sys.path.append('..')
 from install_helpers import fullpath,geturl,checkmd5sum
 from argparse import ArgumentParser
@@ -57,7 +57,7 @@ if args.build == False and not args.path:
   sys.exit(help)
 
 homepath = fullpath(".")
-eigenpath = "%s/eigen3" % homepath
+eigenpath = os.path.join(homepath,"eigen3")
 
 buildflag = args.build
 pathflag = args.path != None
@@ -73,29 +73,33 @@ if pathflag:
 
 if buildflag:
   print("Downloading Eigen ...")
+  eigentar = os.path.join(homepath,tarball)
   url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
-  geturl(url,"%s/%s" % (homepath,tarball))
+  geturl(url,eigentar)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     print("checking version %s\n" % version)
-    if not checkmd5sum(checksums[version],'%s/%s' % (homepath,tarball)):
+    if not checkmd5sum(checksums[version],eigentar):
       sys.exit("Checksum for Eigen library does not match")
 
 
   print("Cleaning up old folders ...")
-  edir = glob.glob("%s/eigen-eigen-*" % homepath)
+  edir = glob.glob(os.path.join(homepath,"eigen-eigen-*"))
   edir.append(eigenpath)
   for one in edir:
     if os.path.isdir(one):
       shutil.rmtree(one)
 
   print("Unpacking Eigen tarball ...")
-  cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  edir = glob.glob("%s/eigen-eigen-*" % homepath)
+  if tarfile.is_tarfile(eigentar):
+    tgz = tarfile.open(eigentar)
+    tgz.extractall(path=homepath)
+    os.remove(eigentar)
+  else:
+    sys.exit("File %s is not a supported archive" % eigentar)
+  edir = glob.glob(os.path.join(homepath,"eigen-eigen-*"))
   os.rename(edir[0],eigenpath)
-  os.remove(tarball)
 
 # create link in lib/smd to Eigen src dir
 
@@ -103,5 +107,4 @@ print("Creating link to Eigen include folder")
 if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 linkdir = eigenpath
-cmd = 'ln -s "%s" includelink' % linkdir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+os.symlink(linkdir,'includelink')
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 126327ed18..becd718fa5 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
+import sys,os,re,subprocess,shutil,tarfile
 sys.path.append('..')
 from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
 from argparse import ArgumentParser
@@ -61,34 +61,37 @@ pathflag = args.path != None
 voropath = args.path
 
 homepath = fullpath(".")
-homedir = "%s/%s" % (homepath,version)
+homedir = os.path.join(homepath,version)
 
 if pathflag:
     if not os.path.isdir(voropath):
       sys.exit("Voro++ path %s does not exist" % voropath)
-    homedir = voropath
+    homedir = fullpath(voropath)
 
 # download and unpack Voro++ tarball
 
 if buildflag:
   print("Downloading Voro++ ...")
-  geturl(url,"%s/%s.tar.gz" % (homepath,version))
+  vorotar = os.path.join(homepath,version) + '.tar.gz'
+  geturl(url,vorotar)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version],'%s/%s.tar.gz' % (homepath,version)):
+    if not checkmd5sum(checksums[version],vorotar):
       sys.exit("Checksum for Voro++ library does not match")
 
   print("Unpacking Voro++ tarball ...")
-  if os.path.exists("%s/%s" % (homepath,version)):
-    shutil.rmtree("%s/%s" % (homepath,version))
-  cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s/%s.tar.gz" % (homepath,version))
+  srcpath = os.path.join(homepath,version)
+  if os.path.exists(srcpath): shutil.rmtree(srcpath)
+  if tarfile.is_tarfile(vorotar):
+    tgz = tarfile.open(vorotar)
+    tgz.extractall(path=homepath)
+    os.remove(vorotar)
+  else:
+    sys.exit("File %s is not a supported archive" % vorotar)
   if os.path.basename(homedir) != version:
-    if os.path.exists(homedir):
-      shutil.rmtree(homedir)
-    os.rename("%s/%s" % (homepath,version),homedir)
+    if os.path.exists(homedir): shutil.rmtree(homedir)
+    os.rename(srcpath,homedir)
 
 # build Voro++
 
@@ -109,7 +112,5 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-cmd = 'ln -s "%s/src" includelink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-cmd = 'ln -s "%s/src" liblink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+os.symlink(os.path.join(homedir,'src'),'includelink')
+os.symlink(os.path.join(homedir,'src'),'liblink')

From 683f8854c21e71c4bb84a03a1adf9e3dbf0301f0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Jan 2019 23:02:49 -0500
Subject: [PATCH 179/405] a few more Install.py script changes. untested.

---
 lib/mscg/Install.py   | 17 +++++++----------
 lib/plumed/Install.py | 22 +++++++++++++++-------
 2 files changed, 22 insertions(+), 17 deletions(-)

diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index 39b673a901..e329b5dc52 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
+import sys,os,re,subprocess,shutil,tarfile
 sys.path.append('..')
 from install_helpers import get_cpus,fullpath,get_cpus,geturl
 
@@ -70,7 +70,7 @@ tarfile = "MS-CG-%s.tar.gz" % mscgver
 tardir = "MSCG-release-%s" % mscgver
 
 homepath = fullpath('.')
-homedir = "%s/%s" % (homepath,tardir)
+homedir = os.path.join(homepath,tardir)
 
 if pathflag:
     if not os.path.isdir(mscgpath):
@@ -81,7 +81,7 @@ if pathflag:
 
 if buildflag:
   print("Downloading MS-CG ...")
-  geturl(url,"%s/%s" % (homepath,tarfile))
+  geturl(url,os.path.join(homepath,tarfile))
 
   print("Unpacking MS-CG tarfile ...")
   if os.path.exists("%s/%s" % (homepath,tardir)):
@@ -116,10 +116,9 @@ if buildflag:
   if not os.path.exists("Makefile.lammps"):
     print("Creating Makefile.lammps")
     if os.path.exists("Makefile.lammps.%s" % msuffix):
-      cmd = 'cp Makefile.lammps.%s Makefile.lammps' % msuffix
+      shutil.copyfile('Makefile.lammps.%s' % msuffix,'Makefile.lammps')
     else:
-      cmd = 'cp Makefile.lammps.default Makefile.lammps'
-    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      shutil.copyfile('Makefile.lammps.default','Makefile.lammps')
   else: print("Makefile.lammps exists. Please check its settings")
 
 # create 2 links in lib/mscg to MS-CG src dir
@@ -129,7 +128,5 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-cmd = 'ln -s "%s/src" includelink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-cmd = 'ln -s "%s/src" liblink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+os.symlink(os.path.join(homedir,'src'),'includelink')
+os.symlink(os.path.join(homedir,'src'),'liblink')
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 5bd16ee3af..90ae3c3f74 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -93,7 +93,7 @@ if buildflag:
     shutil.rmtree(homedir)
   cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename)
   subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s/%s" % (homepath,filename))
+  os.remove(os.path.join(homepath,filename))
 
   # build plumed
   print("Building plumed ...")
@@ -113,12 +113,20 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-cmd = 'ln -s "%s/include" includelink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-cmd = 'ln -s "%s/lib" liblink' % homedir
-subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+os.symlink(os.path.join(homedir,'include'),'includelink')
+libpath=os.path.join(homedir,'lib64')
+if no os.path.exists(libpath): libpath=os.path.join(homedir,'lib')
+os.symlink(libpath,'liblink')
 if os.path.isfile("Makefile.lammps.%s" % mode):
   print("Creating Makefile.lammps")
-  cmd = 'echo PLUMED_LIBDIR="%s/lib" > Makefile.lammps; cat liblink/plumed/src/lib/Plumed.inc.%s Makefile.lammps.%s >> Makefile.lammps' % (homedir,mode,mode)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  plumedinc = os.path.join('liblink','plumed','src','lib','Plumed.inc.' + mode)
+  lines1 = open(plumedinc,'r').readlines()
+  lines2 = open("Makefile.lammps.%s" % mode,'r').readlines()
+  fp open("Makefile.lammps",'w')
+  fp.write(os.path.join("PLUMED_LIBDIR=",homedir,"lib\n"))
+  for line in lines1:
+    fp.write(line)
+  for line in lines2:
+    fp.write(line)
+  fp.close()
 

From 94dc5e1133dd647adce23dbdeae12b926c4a6ed0 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 17 Jan 2019 23:13:21 -0700
Subject: [PATCH 180/405] bond/react: strict reaction limit

also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
---
 src/USER-MISC/fix_bond_react.cpp | 88 +++++++++++++++++++++++---------
 src/USER-MISC/fix_bond_react.h   |  3 +-
 2 files changed, 67 insertions(+), 24 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 4d4642f102..4b15f50d7d 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -162,6 +162,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(reacted_mol,nreacts,"bond/react:reacted_mol");
   memory->create(fraction,nreacts,"bond/react:fraction");
   memory->create(max_rxn,nreacts,"bond/react:max_rxn");
+  memory->create(nlocalskips,nreacts,"bond/react:nlocalskips");
+  memory->create(nghostlyskips,nreacts,"bond/react:nghostlyskips");
   memory->create(seed,nreacts,"bond/react:seed");
   memory->create(limit_duration,nreacts,"bond/react:limit_duration");
   memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag");
@@ -180,7 +182,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < nreacts; i++) {
     fraction[i] = 1;
     seed[i] = 12345;
-    max_rxn[i] = BIG;
+    max_rxn[i] = INT_MAX;
     stabilize_steps_flag[i] = 0;
     update_edges_flag[i] = 0;
     // set default limit duration to 60 timesteps
@@ -413,6 +415,8 @@ FixBondReact::~FixBondReact()
   memory->destroy(fraction);
   memory->destroy(seed);
   memory->destroy(max_rxn);
+  memory->destroy(nlocalskips);
+  memory->destroy(nghostlyskips);
   memory->destroy(limit_duration);
   memory->destroy(stabilize_steps_flag);
   memory->destroy(update_edges_flag);
@@ -684,6 +688,8 @@ void FixBondReact::post_integrate()
     reaction_count[i] = 0;
     local_rxn_count[i] = 0;
     ghostly_rxn_count[i] = 0;
+    nlocalskips[i] = 0;
+    nghostlyskips[i] = 0;
   }
 
   if (nevery_check) {
@@ -1153,16 +1159,44 @@ void FixBondReact::superimpose_algorithm()
 
   MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world);
 
-  for (int i = 0; i < nreacts; i++)
-    reaction_count_total[i] += reaction_count[i];
-
   if (me == 0)
     for (int i = 0; i < nreacts; i++)
-      reaction_count_total[i] += ghostly_rxn_count[i];
+      reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i];
 
-  //  bcast ghostly_rxn_count
   MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world);
 
+  // check if we overstepped our reaction limit
+  for (int i = 0; i < nreacts; i++) {
+    if (reaction_count_total[i] > max_rxn[i]) {
+      // let's randomly choose rxns to skip, unbiasedly from local and ghostly
+      int local_rxncounts[nprocs];
+      int all_localskips[nprocs];
+      MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world);
+      if (me == 0) {
+        int overstep = reaction_count_total[i] - max_rxn[i];
+        int delta_rxn = reaction_count[i] + ghostly_rxn_count[i];
+        int rxn_by_proc[delta_rxn];
+        for (int j = 0; j < delta_rxn; j++)
+          rxn_by_proc[j] = -1; // corresponds to ghostly
+        int itemp = 0;
+        for (int j = 0; j < nprocs; j++)
+          for (int k = 0; k < local_rxn_count[j]; k++)
+            rxn_by_proc[itemp++] = j;
+        std::random_shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn]);
+        for (int j = 0; j < nprocs; j++)
+          all_localskips[j] = 0;
+        nghostlyskips[i] = 0;
+        for (int j = 0; j < overstep; j++) {
+          if (rxn_by_proc[j] == -1) nghostlyskips[i]++;
+          else all_localskips[rxn_by_proc[j]]++;
+        }
+      }
+      reaction_count_total[i] = max_rxn[i];
+      MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world);
+      MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world);
+    }
+  }
+
   // this updates topology next step
   next_reneighbor = update->ntimestep;
 
@@ -1957,19 +1991,19 @@ void FixBondReact::glove_ghostcheck()
   // 'ghosts of another' indication taken from comm->sendlist
 
   int ghostly = 0;
-  if (comm->style == 0) {
-    for (int i = 0; i < onemol->natoms; i++) {
-      int ilocal = atom->map(glove[i][1]);
-      if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) {
-        ghostly = 1;
-        break;
+  #if !defined(MPI_STUBS)
+    if (comm->style == 0) {
+      for (int i = 0; i < onemol->natoms; i++) {
+        int ilocal = atom->map(glove[i][1]);
+        if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) {
+          ghostly = 1;
+          break;
+        }
       }
-    }
-  } else {
-    #if !defined(MPI_STUBS)
+    } else {
       ghostly = 1;
-    #endif
-  }
+    }
+  #endif
 
   if (ghostly == 1) {
     ghostly_mega_glove[0][ghostly_num_mega] = rxnID;
@@ -2104,18 +2138,26 @@ void FixBondReact::update_everything()
   memory->create(update_mega_glove,max_natoms+1,MAX(local_num_mega,global_megasize),"bond/react:update_mega_glove");
 
   for (int pass = 0; pass < 2; pass++) {
-
+    update_num_mega = 0;
+    int iskip[nreacts];
+    for (int i = 0; i < nreacts; i++) iskip[i] = 0;
     if (pass == 0) {
-      update_num_mega = local_num_mega;
-      for (int i = 0; i < update_num_mega; i++) {
+      for (int i = 0; i < local_num_mega; i++) {
+        rxnID = local_mega_glove[0][i];
+        // reactions already shuffled from dedup procedure, so can skip first N
+        if (iskip[rxnID]++ < nlocalskips[rxnID]) continue;
         for (int j = 0; j < max_natoms+1; j++)
-          update_mega_glove[j][i] = local_mega_glove[j][i];
+          update_mega_glove[j][update_num_mega] = local_mega_glove[j][i];
+        update_num_mega++;
       }
     } else if (pass == 1) {
-      update_num_mega = global_megasize;
       for (int i = 0; i < global_megasize; i++) {
+        rxnID = global_mega_glove[0][i];
+        // reactions already shuffled from dedup procedure, so can skip first N
+        if (iskip[rxnID]++ < nghostlyskips[rxnID]) continue;
         for (int j = 0; j < max_natoms+1; j++)
-          update_mega_glove[j][i] = global_mega_glove[j][i];
+          update_mega_glove[j][update_num_mega] = global_mega_glove[j][i];
+        update_num_mega++;
       }
     }
 
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 2b85bbd281..fffdfe4369 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -54,7 +54,8 @@ class FixBondReact : public Fix {
   FILE *fp;
   int *iatomtype,*jatomtype;
   int *seed;
-  double **cutsq,*fraction,*max_rxn;
+  double **cutsq,*fraction;
+  int *max_rxn,*nlocalskips,*nghostlyskips;
   tagint lastcheck;
   int stabilization_flag;
   int custom_exclude_flag;

From b3747ce99bb1dae521fe00af8e853ae6751e741c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 18 Jan 2019 11:58:10 -0700
Subject: [PATCH 181/405] Fix some issues in new version of
 pair_snap_kokkos_impl.h

---
 src/KOKKOS/pair_snap_kokkos.h      |  2 --
 src/KOKKOS/pair_snap_kokkos_impl.h | 29 +++++++++--------------------
 2 files changed, 9 insertions(+), 22 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 1727eeace6..b2019879ed 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -132,10 +132,8 @@ inline double dist2(double* x,double* y);
   int need_dup;
   Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
   Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
-  Kokkos::Experimental::ScatterView<E_FLOAT*   , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
   Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
   Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
-  Kokkos::Experimental::ScatterView<E_FLOAT*   , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
 
   friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 7b8b37ef28..998e75fabe 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -174,11 +174,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   if (need_dup) {
     dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
     dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
-    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
   } else {
     ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
     ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
-    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
   }
 
   /*
@@ -258,10 +256,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
-
   if (eflag_atom) {
-    if (need_dup)
-      Kokkos::Experimental::contribute(d_eatom, dup_eatom);
     k_eatom.template modify<DeviceType>();
     k_eatom.template sync<LMPHostType>();
   }
@@ -281,7 +276,6 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   if (need_dup) {
     dup_f     = decltype(dup_f)();
     dup_vatom = decltype(dup_vatom)();
-    dup_eatom = decltype(dup_eatom)();
   }
 }
 
@@ -578,11 +572,13 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
 
       Kokkos::single(Kokkos::PerTeam(team), [&] () {
 
-      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+        // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
-      double evdwl = d_coeffi[0];
+        double evdwl = d_coeffi[0];
+
+        // linear contributions
+        // could use thread vector range on this loop
 
-      // linear contributions
         for (int k = 1; k <= ncoeff; k++)
           evdwl += d_coeffi[k]*my_sna.bvec[k-1];
 
@@ -598,17 +594,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
             }
           }
         }
-//        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-        if (eflag_either) {
-          if (eflag_global) ev.evdwl += evdwl;
-          if (eflag_atom) {
-            // The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
-            
-            auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
-            auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
-            a_eatom[i] += evdwl;
-          }
-        }
+
+        //ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+        if (eflag_global) ev.evdwl += evdwl;
+        if (eflag_atom) d_eatom[i] += evdwl;
       });
     }
   }

From cab3380b5546a356a74304adda953804dff1741d Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sun, 20 Jan 2019 13:35:40 +0100
Subject: [PATCH 182/405] Updating the list of potentials in fix_adapt_fep.txt

There are several potentials that contain the method extract() but they are not included in the "fix adapt" and "fix adapt/fep"
A small update of the list is attempted here. The same potentials might be added to the documentation of fix_adapt if it is useful.
---
 doc/src/fix_adapt_fep.txt | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 7e30a1d29d..12b7a2791d 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -114,13 +114,23 @@ styles and their energy formulas for the meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
 "buck"_pair_buck.html: a,c: type pairs:
+"buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
 "coul/debye"_pair_coul.html: scale: type pairs:
 "coul/long"_pair_coul.html: scale: type pairs:
+"gauss"_pair_gauss.html: a: type pairs:
+"lennard/mdf"_pair_mdf.html: A,B: type pairs:
+"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/class2/coul/cut"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lubricate"_pair_lubricate.html: mu: global:
-"gauss"_pair_gauss.html: a: type pairs:
+"mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
+"morse"_pair_morse.html: D0,R0,alpha: type pairs:
+"morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs:
+"nm/cut"_pair_nm.html: E0,R0,m,n: type pairs:
+"ufm"_pair_ufm.html: epsilon,sigma: type pairs:
 "soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
 
 NOTE: It is easy to add new potentials and their parameters to this

From 53673cd99c60625468ef545ea92628dc7356598c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 20 Jan 2019 16:01:34 -0500
Subject: [PATCH 183/405] fix typo

---
 lib/plumed/Install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 90ae3c3f74..f2b949e21d 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -122,7 +122,7 @@ if os.path.isfile("Makefile.lammps.%s" % mode):
   plumedinc = os.path.join('liblink','plumed','src','lib','Plumed.inc.' + mode)
   lines1 = open(plumedinc,'r').readlines()
   lines2 = open("Makefile.lammps.%s" % mode,'r').readlines()
-  fp open("Makefile.lammps",'w')
+  fp = open("Makefile.lammps",'w')
   fp.write(os.path.join("PLUMED_LIBDIR=",homedir,"lib\n"))
   for line in lines1:
     fp.write(line)

From 49da946398c88a17b30fca2a1a2b011d8f613c86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Jan 2019 05:52:28 -0500
Subject: [PATCH 184/405] fix bug reported in
 https://github.com/lammps/lammps/issues/1294

---
 python/lammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps.py b/python/lammps.py
index 598e4c506f..a60b9420c8 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -986,7 +986,7 @@ class PyLammps(object):
       elif line.startswith("Dihedrals"):
         parts = self._split_values(line)
         system['ndihedrals'] = int(self._get_pair(parts[0])[1])
-        system['nangletypes'] = int(self._get_pair(parts[1])[1])
+        system['ndihedraltypes'] = int(self._get_pair(parts[1])[1])
         system['dihedral_style'] = self._get_pair(parts[2])[1]
       elif line.startswith("Impropers"):
         parts = self._split_values(line)

From 0fde0f99bcc1689af4d581c96dadd71131bce05c Mon Sep 17 00:00:00 2001
From: Lars Pastewka <lars.pastewka@imtek.uni-freiburg.de>
Date: Mon, 21 Jan 2019 23:04:22 +0100
Subject: [PATCH 185/405] ENH: Support for outputting computes and fixes with
 arbitrary number of columns.

---
 src/USER-NETCDF/dump_netcdf.cpp       | 105 ++++++++++++++------------
 src/USER-NETCDF/dump_netcdf.h         |   3 +-
 src/USER-NETCDF/dump_netcdf_mpiio.cpp |  79 ++++++++++++-------
 src/USER-NETCDF/dump_netcdf_mpiio.h   |   3 +-
 4 files changed, 110 insertions(+), 80 deletions(-)

diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp
index e4c0115793..c095c4f44b 100644
--- a/src/USER-NETCDF/dump_netcdf.cpp
+++ b/src/USER-NETCDF/dump_netcdf.cpp
@@ -281,6 +281,9 @@ void DumpNetCDF::openfile()
 
   // get total number of atoms
   ntotalgr = group->count(igroup);
+  for (int i = 0; i < DUMP_NC_MAX_DIMS; i++) {
+    vector_dim[i] = -1;
+  }
 
   if (filewriter) {
     if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
@@ -294,9 +297,6 @@ void DumpNetCDF::openfile()
 
       // dimensions
       NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
-      NCERRX( nc_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim),
-          NC_SPATIAL_STR );
-      NCERRX( nc_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR );
       NCERRX( nc_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR );
       NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim),
           NC_CELL_SPATIAL_STR );
@@ -304,6 +304,26 @@ void DumpNetCDF::openfile()
           NC_CELL_ANGULAR_STR );
       NCERRX( nc_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR );
 
+      for (int i = 0; i < n_perat; i++) {
+        int dims = perat[i].dims;
+        if (vector_dim[dims] < 0) {
+          char dimstr[1024];
+          if (dims == 3) {
+            strcpy(dimstr, NC_SPATIAL_STR);
+          }
+          else if (dims == 6) {
+            strcpy(dimstr, NC_VOIGT_STR);
+          }
+          else {
+            sprintf(dimstr, "vec%i", dims);
+          }
+          if (dims != 1) {
+            NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]),
+                    dimstr );
+          }
+        }
+      }
+
       // default variables
       NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var),
           NC_SPATIAL_STR );
@@ -320,7 +340,6 @@ void DumpNetCDF::openfile()
       NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var),
           NC_CELL_ANGLES_STR);
 
-      // variables specified in the input file
       for (int i = 0; i < n_perat; i++) {
         NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var),
                 perat[i].name );
@@ -359,10 +378,6 @@ void DumpNetCDF::openfile()
       // dimensions
       NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
           NC_FRAME_STR );
-      NCERRX( nc_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim),
-          NC_SPATIAL_STR );
-      NCERRX( nc_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim),
-          NC_VOIGT_STR );
       NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim),
           NC_ATOM_STR );
       NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim),
@@ -372,13 +387,33 @@ void DumpNetCDF::openfile()
       NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim),
           NC_LABEL_STR );
 
+      for (int i = 0; i < n_perat; i++) {
+        int dims = perat[i].dims;
+        if (vector_dim[dims] < 0) {
+          char dimstr[1024];
+          if (dims == 3) {
+            strcpy(dimstr, NC_SPATIAL_STR);
+          }
+          else if (dims == 6) {
+            strcpy(dimstr, NC_VOIGT_STR);
+          }
+          else {
+            sprintf(dimstr, "vec%i", dims);
+          }
+          if (dims != 1) {
+            NCERRX( nc_def_dim(ncid, dimstr, dims, &vector_dim[dims]),
+                    dimstr );
+          }
+        }
+      }
+
       // default variables
-      dims[0] = spatial_dim;
+      dims[0] = vector_dim[3];
       NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var),
           NC_SPATIAL_STR );
       NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims,
              &cell_spatial_var), NC_CELL_SPATIAL_STR );
-      dims[0] = spatial_dim;
+      dims[0] = vector_dim[3];
       dims[1] = label_dim;
       NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims,
              &cell_angular_var), NC_CELL_ANGULAR_STR );
@@ -400,7 +435,7 @@ void DumpNetCDF::openfile()
       // variables specified in the input file
       dims[0] = frame_dim;
       dims[1] = atom_dim;
-      dims[2] = spatial_dim;
+      dims[2] = vector_dim[3];
 
       for (int i = 0; i < n_perat; i++) {
         nc_type xtype;
@@ -419,53 +454,27 @@ void DumpNetCDF::openfile()
 
         if (perat[i].constant) {
           // this quantity will only be written once
-          if (perat[i].dims == 6) {
-            // this is a tensor in Voigt notation
-            dims[2] = Voigt_dim;
-            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
-                   &perat[i].var), perat[i].name );
-          }
-          else if (perat[i].dims == 3) {
-            // this is a vector, we need to store x-, y- and z-coordinates
-            dims[2] = spatial_dim;
-            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
-                   &perat[i].var), perat[i].name );
-          }
-          else if (perat[i].dims == 1) {
+          if (perat[i].dims == 1) {
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1,
-                   &perat[i].var), perat[i].name );
+                               &perat[i].var), perat[i].name );
           }
           else {
-            char errstr[1024];
-            sprintf(errstr, "%i dimensions for '%s'. Not sure how to write "
-                    "this to the NetCDF trajectory file.", perat[i].dims,
-                    perat[i].name);
-            error->all(FLERR,errstr);
+            // this is a vector
+            dims[1] = vector_dim[perat[i].dims];
+            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
+                               &perat[i].var), perat[i].name );
           }
         }
         else {
-          if (perat[i].dims == 6) {
-            // this is a tensor in Voigt notation
-            dims[2] = Voigt_dim;
-            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
-                   &perat[i].var), perat[i].name );
-          }
-          else if (perat[i].dims == 3) {
-            // this is a vector, we need to store x-, y- and z-coordinates
-            dims[2] = spatial_dim;
-            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
-                   &perat[i].var), perat[i].name );
-          }
-          else if (perat[i].dims == 1) {
+          if (perat[i].dims == 1) {
             NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims,
                    &perat[i].var), perat[i].name );
           }
           else {
-            char errstr[1024];
-            sprintf(errstr, "%i dimensions for '%s'. Not sure how to write "
-                    "this to the NetCDF trajectory file.", perat[i].dims,
-                    perat[i].name);
-            error->all(FLERR,errstr);
+            // this is a vector
+            dims[2] = vector_dim[perat[i].dims];
+            NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
+                               &perat[i].var), perat[i].name );
           }
         }
       }
diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h
index f97fd58409..f74e95be38 100644
--- a/src/USER-NETCDF/dump_netcdf.h
+++ b/src/USER-NETCDF/dump_netcdf.h
@@ -72,8 +72,7 @@ class DumpNetCDF : public DumpCustom {
   int ncid;
 
   int frame_dim;
-  int spatial_dim;
-  int Voigt_dim;
+  int vector_dim[DUMP_NC_MAX_DIMS];
   int atom_dim;
   int cell_spatial_dim;
   int cell_angular_dim;
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
index 733fae10f3..026a6eaa3a 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
@@ -278,6 +278,9 @@ void DumpNetCDFMPIIO::openfile()
 
   // get total number of atoms
   ntotalgr = group->count(igroup);
+  for (int i = 0; i < DUMP_NC_MPIIO_MAX_DIMS; i++) {
+    vector_dim[i] = -1;
+  }
 
   if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
     // Fixme! Perform checks if dimensions and variables conform with
@@ -294,9 +297,6 @@ void DumpNetCDFMPIIO::openfile()
 
     // dimensions
     NCERRX( ncmpi_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
-    NCERRX( ncmpi_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim),
-            NC_SPATIAL_STR );
-    NCERRX( ncmpi_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR );
     NCERRX( ncmpi_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR );
     NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim),
             NC_CELL_SPATIAL_STR );
@@ -304,6 +304,26 @@ void DumpNetCDFMPIIO::openfile()
             NC_CELL_ANGULAR_STR );
     NCERRX( ncmpi_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR );
 
+    for (int i = 0; i < n_perat; i++) {
+      int dims = perat[i].dims;
+      if (vector_dim[dims] < 0) {
+        char dimstr[1024];
+        if (dims == 3) {
+          strcpy(dimstr, NC_SPATIAL_STR);
+        }
+        else if (dims == 6) {
+          strcpy(dimstr, NC_VOIGT_STR);
+        }
+        else {
+          sprintf(dimstr, "vec%i", dims);
+        }
+        if (dims != 1) {
+          NCERRX( ncmpi_inq_dimid(ncid, dimstr, &vector_dim[dims]),
+                  dimstr );
+        }
+      }
+    }
+
     // default variables
     NCERRX( ncmpi_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var),
             NC_SPATIAL_STR );
@@ -358,10 +378,6 @@ void DumpNetCDFMPIIO::openfile()
     // dimensions
     NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
             NC_FRAME_STR );
-    NCERRX( ncmpi_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim),
-            NC_SPATIAL_STR );
-    NCERRX( ncmpi_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim),
-            NC_VOIGT_STR );
     NCERRX( ncmpi_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim),
             NC_ATOM_STR );
     NCERRX( ncmpi_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim),
@@ -371,13 +387,33 @@ void DumpNetCDFMPIIO::openfile()
     NCERRX( ncmpi_def_dim(ncid, NC_LABEL_STR, 10, &label_dim),
             NC_LABEL_STR );
 
+    for (int i = 0; i < n_perat; i++) {
+      int dims = perat[i].dims;
+      if (vector_dim[dims] < 0) {
+        char dimstr[1024];
+        if (dims == 3) {
+          strcpy(dimstr, NC_SPATIAL_STR);
+        }
+        else if (dims == 6) {
+          strcpy(dimstr, NC_VOIGT_STR);
+        }
+        else {
+          sprintf(dimstr, "vec%i", dims);
+        }
+        if (dims != 1) {
+          NCERRX( ncmpi_def_dim(ncid, dimstr, dims, &vector_dim[dims]),
+                  dimstr );
+        }
+      }
+    }
+
     // default variables
-    dims[0] = spatial_dim;
+    dims[0] = vector_dim[3];
     NCERRX( ncmpi_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var),
             NC_SPATIAL_STR );
     NCERRX( ncmpi_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims,
                           &cell_spatial_var), NC_CELL_SPATIAL_STR );
-    dims[0] = spatial_dim;
+    dims[0] = vector_dim[3];
     dims[1] = label_dim;
     NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims,
                           &cell_angular_var), NC_CELL_ANGULAR_STR );
@@ -399,7 +435,7 @@ void DumpNetCDFMPIIO::openfile()
     // variables specified in the input file
     dims[0] = frame_dim;
     dims[1] = atom_dim;
-    dims[2] = spatial_dim;
+    dims[2] = vector_dim[3];
 
     for (int i = 0; i < n_perat; i++) {
       nc_type xtype;
@@ -416,28 +452,15 @@ void DumpNetCDFMPIIO::openfile()
           xtype = NC_FLOAT;
       }
 
-      if (perat[i].dims == 6) {
-        // this is a tensor in Voigt notation
-        dims[2] = Voigt_dim;
-        NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims,
-                                &perat[i].var), perat[i].name );
-      }
-      else if (perat[i].dims == 3) {
-        // this is a vector, we need to store x-, y- and z-coordinates
-        dims[2] = spatial_dim;
-        NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims,
-                              &perat[i].var), perat[i].name );
-      }
-      else if (perat[i].dims == 1) {
+      if (perat[i].dims == 1) {
         NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 2, dims,
                               &perat[i].var), perat[i].name );
       }
       else {
-        char errstr[1024];
-        sprintf(errstr, "%i dimensions for '%s'. Not sure how to write "
-                "this to the NetCDF trajectory file.", perat[i].dims,
-                perat[i].name);
-        error->all(FLERR,errstr);
+        // this is a vector
+        dims[2] = vector_dim[perat[i].dims];
+        NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims,
+                              &perat[i].var), perat[i].name );
       }
     }
 
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h
index 330fa46c04..98ccb87927 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.h
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.h
@@ -71,8 +71,7 @@ class DumpNetCDFMPIIO : public DumpCustom {
   int ncid;
 
   int frame_dim;
-  int spatial_dim;
-  int Voigt_dim;
+  int vector_dim[DUMP_NC_MPIIO_MAX_DIMS];
   int atom_dim;
   int cell_spatial_dim;
   int cell_angular_dim;

From e789715d92c16c34f2454f84fcdb1c9487c3e0fd Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 21 Jan 2019 23:12:34 +0100
Subject: [PATCH 186/405] Update fix_adapt_fep.txt

---
 doc/src/fix_adapt_fep.txt | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 12b7a2791d..e18a2e7771 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -116,15 +116,21 @@ styles and their energy formulas for the meaning of these parameters:
 "buck"_pair_buck.html: a,c: type pairs:
 "buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
 "coul/debye"_pair_coul.html: scale: type pairs:
+"coul/dsf"_pair_coul.html: coulombic_cutoff: type pairs:
 "coul/long"_pair_coul.html: scale: type pairs:
+"eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: A,B: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
+"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
 "lubricate"_pair_lubricate.html: mu: global:
 "mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
 "morse"_pair_morse.html: D0,R0,alpha: type pairs:

From 794bf5084c0ea04872c14a64c210cf026064b141 Mon Sep 17 00:00:00 2001
From: Steven Vandenbrande <Steven.Vandenbrande@UGent.be>
Date: Wed, 16 Jan 2019 16:58:36 +0100
Subject: [PATCH 187/405] Implementation and documentation for USER-YAFF
 package

---
 doc/src/Commands_bond.txt                     |   7 +-
 doc/src/Commands_pair.txt                     |   1 +
 doc/src/Eqs/angle_cross.jpg                   | Bin 0 -> 34385 bytes
 doc/src/Eqs/angle_cross.tex                   |   9 +
 doc/src/Eqs/angle_mm3.jpg                     | Bin 0 -> 37979 bytes
 doc/src/Eqs/angle_mm3.tex                     |   9 +
 doc/src/Eqs/bond_mm3.jpg                      | Bin 0 -> 22904 bytes
 doc/src/Eqs/bond_mm3.tex                      |   9 +
 doc/src/Eqs/improper_distharm.jpg             | Bin 0 -> 8315 bytes
 doc/src/Eqs/improper_distharm.tex             |   9 +
 doc/src/Eqs/improper_sqdistharm.jpg           | Bin 0 -> 8883 bytes
 doc/src/Eqs/improper_sqdistharm.tex           |   9 +
 doc/src/Eqs/pair_coulgauss.jpg                | Bin 0 -> 17006 bytes
 doc/src/Eqs/pair_coulgauss.tex                |   9 +
 doc/src/Eqs/pair_lj_switch3.jpg               | Bin 0 -> 20362 bytes
 doc/src/Eqs/pair_lj_switch3.tex               |  11 +
 doc/src/Eqs/pair_mm3_switch3.jpg              | Bin 0 -> 41428 bytes
 doc/src/Eqs/pair_mm3_switch3.tex              |  11 +
 doc/src/Eqs/pair_switch3.jpg                  | Bin 0 -> 26047 bytes
 doc/src/Eqs/pair_switch3.tex                  |  14 +
 doc/src/Packages_details.txt                  |  39 +-
 doc/src/Packages_user.txt                     |   3 +-
 doc/src/angle_cross.txt                       |  62 ++
 doc/src/angle_mm3.txt                         |  55 ++
 doc/src/angle_style.txt                       |   2 +
 doc/src/angles.txt                            |   2 +
 doc/src/bond_mm3.txt                          |  58 ++
 doc/src/bond_style.txt                        |   1 +
 doc/src/bonds.txt                             |   1 +
 doc/src/improper_distharm.txt                 |  53 ++
 doc/src/improper_sqdistharm.txt               |  54 ++
 doc/src/improper_style.txt                    |   2 +
 doc/src/impropers.txt                         |   2 +
 doc/src/lammps.book                           |   4 +
 doc/src/pair_lj_switch3_coulgauss.txt         |  86 +++
 doc/src/pair_mm3_switch3_coulgauss.txt        |  88 +++
 doc/src/pair_style.txt                        |   2 +
 doc/src/pairs.txt                             |   2 +
 src/USER-YAFF/README                          |   8 +
 src/USER-YAFF/angle_cross.cpp                 | 344 +++++++++
 src/USER-YAFF/angle_cross.h                   |  57 ++
 src/USER-YAFF/angle_mm3.cpp                   | 288 +++++++
 src/USER-YAFF/angle_mm3.h                     |  57 ++
 src/USER-YAFF/bond_mm3.cpp                    | 220 ++++++
 src/USER-YAFF/bond_mm3.h                      |  57 ++
 src/USER-YAFF/improper_distharm.cpp           | 269 +++++++
 src/USER-YAFF/improper_distharm.h             |  47 ++
 src/USER-YAFF/improper_sqdistharm.cpp         | 269 +++++++
 src/USER-YAFF/improper_sqdistharm.h           |  47 ++
 .../pair_lj_switch3_coulgauss_long.cpp        | 714 +++++++++++++++++
 .../pair_lj_switch3_coulgauss_long.h          |  91 +++
 .../pair_mm3_switch3_coulgauss_long.cpp       | 715 ++++++++++++++++++
 .../pair_mm3_switch3_coulgauss_long.h         |  91 +++
 53 files changed, 3885 insertions(+), 3 deletions(-)
 create mode 100644 doc/src/Eqs/angle_cross.jpg
 create mode 100644 doc/src/Eqs/angle_cross.tex
 create mode 100644 doc/src/Eqs/angle_mm3.jpg
 create mode 100644 doc/src/Eqs/angle_mm3.tex
 create mode 100644 doc/src/Eqs/bond_mm3.jpg
 create mode 100644 doc/src/Eqs/bond_mm3.tex
 create mode 100644 doc/src/Eqs/improper_distharm.jpg
 create mode 100644 doc/src/Eqs/improper_distharm.tex
 create mode 100644 doc/src/Eqs/improper_sqdistharm.jpg
 create mode 100644 doc/src/Eqs/improper_sqdistharm.tex
 create mode 100644 doc/src/Eqs/pair_coulgauss.jpg
 create mode 100644 doc/src/Eqs/pair_coulgauss.tex
 create mode 100644 doc/src/Eqs/pair_lj_switch3.jpg
 create mode 100644 doc/src/Eqs/pair_lj_switch3.tex
 create mode 100644 doc/src/Eqs/pair_mm3_switch3.jpg
 create mode 100644 doc/src/Eqs/pair_mm3_switch3.tex
 create mode 100644 doc/src/Eqs/pair_switch3.jpg
 create mode 100644 doc/src/Eqs/pair_switch3.tex
 create mode 100644 doc/src/angle_cross.txt
 create mode 100644 doc/src/angle_mm3.txt
 create mode 100644 doc/src/bond_mm3.txt
 create mode 100644 doc/src/improper_distharm.txt
 create mode 100644 doc/src/improper_sqdistharm.txt
 create mode 100644 doc/src/pair_lj_switch3_coulgauss.txt
 create mode 100644 doc/src/pair_mm3_switch3_coulgauss.txt
 create mode 100644 src/USER-YAFF/README
 create mode 100644 src/USER-YAFF/angle_cross.cpp
 create mode 100644 src/USER-YAFF/angle_cross.h
 create mode 100644 src/USER-YAFF/angle_mm3.cpp
 create mode 100644 src/USER-YAFF/angle_mm3.h
 create mode 100644 src/USER-YAFF/bond_mm3.cpp
 create mode 100644 src/USER-YAFF/bond_mm3.h
 create mode 100644 src/USER-YAFF/improper_distharm.cpp
 create mode 100644 src/USER-YAFF/improper_distharm.h
 create mode 100644 src/USER-YAFF/improper_sqdistharm.cpp
 create mode 100644 src/USER-YAFF/improper_sqdistharm.h
 create mode 100644 src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
 create mode 100644 src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
 create mode 100644 src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
 create mode 100644 src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h

diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt
index fbf292aab2..3b6d708863 100644
--- a/doc/src/Commands_bond.txt
+++ b/doc/src/Commands_bond.txt
@@ -37,6 +37,7 @@ OPT.
 "harmonic (iko)"_bond_harmonic.html,
 "harmonic/shift (o)"_bond_harmonic_shift.html,
 "harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html,
+"mm3"_bond_mm3.html,
 "morse (o)"_bond_morse.html,
 "nonlinear (o)"_bond_nonlinear.html,
 "oxdna/fene"_bond_oxdna.html,
@@ -67,10 +68,12 @@ OPT.
 "cosine/shift (o)"_angle_cosine_shift.html,
 "cosine/shift/exp (o)"_angle_cosine_shift_exp.html,
 "cosine/squared (o)"_angle_cosine_squared.html,
+"cross"_angle_cross.html,
 "dipole (o)"_angle_dipole.html,
 "fourier (o)"_angle_fourier.html,
 "fourier/simple (o)"_angle_fourier_simple.html,
 "harmonic (iko)"_angle_harmonic.html,
+"mm3"_angle_mm3.html,
 "quartic (o)"_angle_quartic.html,
 "sdk (o)"_angle_sdk.html,
 "table (o)"_angle_table.html :tb(c=4,ea=c)
@@ -120,8 +123,10 @@ OPT.
 "cossq (o)"_improper_cossq.html,
 "cvff (io)"_improper_cvff.html,
 "distance"_improper_distance.html,
+"distharm"_improper_distharm.html,
 "fourier (o)"_improper_fourier.html,
 "harmonic (iko)"_improper_harmonic.html,
 "inversion/harmonic"_improper_inversion_harmonic.html,
 "ring (o)"_improper_ring.html,
-"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c)
+"umbrella (o)"_improper_umbrella.html,
+"sqdistharm"_improper_sqdistharm.html :tb(c=4,ea=c)
diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 46f4950ad7..b498e6bfda 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -154,6 +154,7 @@ OPT.
 "lj/sf/dipole/sf (go)"_pair_dipole.html,
 "lj/smooth (o)"_pair_lj_smooth.html,
 "lj/smooth/linear (o)"_pair_lj_smooth_linear.html,
+"lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html,
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diff --git a/doc/src/Eqs/angle_cross.tex b/doc/src/Eqs/angle_cross.tex
new file mode 100644
index 0000000000..9d1fdcb7f8
--- /dev/null
+++ b/doc/src/Eqs/angle_cross.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+$$
+  E = K_{SS} \left(r_{12}-r_{12,0}\right)\left(r_{32}-r_{32,0}\right) + K_{BS0}\left(r_{12}-r_{12,0}\right)\left(\theta-\theta_0\right) + K_{BS1}\left(r_{32}-r_{32,0}\right)\left(\theta-\theta_0\right)
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/angle_mm3.jpg b/doc/src/Eqs/angle_mm3.jpg
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diff --git a/doc/src/Eqs/angle_mm3.tex b/doc/src/Eqs/angle_mm3.tex
new file mode 100644
index 0000000000..e2d96f2d69
--- /dev/null
+++ b/doc/src/Eqs/angle_mm3.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+$$
+  E = K (\theta - \theta_0)^2 \left[ 1 - 0.014(\theta - \theta_0) + 5.6(10)^{-5} (\theta - \theta_0)^2 - 7.0(10)^{-7} (\theta - \theta_0)^3 + 9(10)^{-10} (\theta - \theta_0)^4 \right]
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/bond_mm3.jpg b/doc/src/Eqs/bond_mm3.jpg
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diff --git a/doc/src/Eqs/bond_mm3.tex b/doc/src/Eqs/bond_mm3.tex
new file mode 100644
index 0000000000..549500ebac
--- /dev/null
+++ b/doc/src/Eqs/bond_mm3.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+$$
+  E = K (r - r_0)^2 \left[ 1 - 2.55(r-r_0) + (7/12) 2.55^2(r-r_0)^2 \right]
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/improper_distharm.jpg b/doc/src/Eqs/improper_distharm.jpg
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diff --git a/doc/src/Eqs/improper_distharm.tex b/doc/src/Eqs/improper_distharm.tex
new file mode 100644
index 0000000000..218de6a0dd
--- /dev/null
+++ b/doc/src/Eqs/improper_distharm.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+$$
+  E = K (d - d_0)^2
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/improper_sqdistharm.jpg b/doc/src/Eqs/improper_sqdistharm.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/improper_sqdistharm.tex b/doc/src/Eqs/improper_sqdistharm.tex
new file mode 100644
index 0000000000..1b50a309a0
--- /dev/null
+++ b/doc/src/Eqs/improper_sqdistharm.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+$$
+  E = K (d^2 - d_0^2)^2
+$$
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_coulgauss.tex b/doc/src/Eqs/pair_coulgauss.tex
new file mode 100644
index 0000000000..216d3b3360
--- /dev/null
+++ b/doc/src/Eqs/pair_coulgauss.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+  \thispagestyle{empty}
+\begin{eqnarray*}
+  E &=& \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}}
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/pair_lj_switch3.jpg b/doc/src/Eqs/pair_lj_switch3.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_lj_switch3.tex b/doc/src/Eqs/pair_lj_switch3.tex
new file mode 100644
index 0000000000..29161fb2ef
--- /dev/null
+++ b/doc/src/Eqs/pair_lj_switch3.tex
@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+  \thispagestyle{empty}
+
+\begin{eqnarray*}
+  E = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6} \right]
+% \qquad r < r_c \\
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/pair_mm3_switch3.jpg b/doc/src/Eqs/pair_mm3_switch3.jpg
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diff --git a/doc/src/Eqs/pair_mm3_switch3.tex b/doc/src/Eqs/pair_mm3_switch3.tex
new file mode 100644
index 0000000000..a80278cce2
--- /dev/null
+++ b/doc/src/Eqs/pair_mm3_switch3.tex
@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+  \thispagestyle{empty}
+\begin{eqnarray*}
+  E &=& \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\
+  r_{v,ij} &=& r_{v,i} + r_{v,j} \\ 
+  \epsilon_{ij} &=& \sqrt{\epsilon_i \epsilon_j}
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/pair_switch3.jpg b/doc/src/Eqs/pair_switch3.jpg
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z<IL?DdS`}}{*21i2)H#G38A{1FgxpoID+gNWsyE>+%78Ghiu2f-x|9!-pD8yc`Smj
z3tRNTM{2t`SWH8vGATMyEjFvjUQ|t9c8@PTpJ2)Tq+Awk2gAKF6<3JA@JTm*<i<g=
zI%(gcC<^-T2qDq!Z+~$UV7Qh~KGpYhrbtbeidRcxPd{-(#sFn(A;=7RzFx^`n}Qz1
z2h4%HQ1RJ68Lx^$ebt&T^G>KD@MR4F?L~buj2o08OAVv66ZNuLnr0?qNJ`b3M-#7l
z4N=|%E+@AMF^7MP-3TSj(~y0{*(@JB_4J7JquL(t;z7-#4<8s5-d3$u-)jf+Y|DKx
z!Z`g(hZxIyT7)>}y|gNQY5B_5H><te?B%K}*ri1<%Nlcn7Kto)b%EfYr#UX~dU-KY
zl?nGOWcm}7g8saBAC6I<^A>cJ(|(14JMx?=Wq<I839)2$f__;MngbOHr;hH-@<CKh
zg?wziCd~VH3C_=dHvONjg)N5ttXVLfYERcI_rJq*T8aI)!^q!ZI)!6_c+T%I9YdNq
z7Pf3;{PmZ>-vdl_1$TA{2#=9bDrnw3K5Y7dzYj>eJ|rGQ{41!dfW>fm==cO%qe{`n
z0!)T|r$%bOe^%q4$|=ls7X8Pz|5XMRZWriOtm9C;b6;|DyRCbP30OY<-=J}2KW@Tu
zUAjCw26LO6?~?nqu?^ABZt87l4U9-#nU^qJa)doLCoI-jBK1gRgDsx^tdV|5GV?Z8
zkBBJ}a=me>T($%jBn!G;ZdZ(!ppy)2lc%xXw{v}wa61a$67jtSXRgQAK<?3=xq!`n
zK4|%rIUyYZA!oS{_;QI4@sY#CZ5A$wz1L5MV1P9>xXWwjLhCZdocl2V^xZ&mi~m3M
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z4A<A5T&%zMm$+sj0BWR?pAAW~4+xBy1Vbi>#U(eHulNz>o&(`ukk|k^ruO8}-(BIq
M8vplyL=K1l15?$Yi~s-t

literal 0
HcmV?d00001

diff --git a/doc/src/Eqs/pair_switch3.tex b/doc/src/Eqs/pair_switch3.tex
new file mode 100644
index 0000000000..7ae67a5e65
--- /dev/null
+++ b/doc/src/Eqs/pair_switch3.tex
@@ -0,0 +1,14 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+
+\begin{eqnarray*}
+ S_3(r) = \left\lbrace \begin{array}{ll}
+                     1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\
+                     3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\
+                     0 & \quad\mathrm{if}\quad r >= r_\mathrm{c}
+                 \end{array} \right.
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 4768c50ca4..ebfe01d8a7 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -100,7 +100,8 @@ as contained in the file name.
 "USER-SPH"_#PKG-USER-SPH,
 "USER-TALLY"_#PKG-USER-TALLY,
 "USER-UEF"_#PKG-USER-UEF,
-"USER-VTK"_#PKG-USER-VTK :tb(c=6,ea=c)
+"USER-VTK"_#PKG-USER-VTK,
+"USER-YAFF"_#PKG-USER-YAFF, :tb(c=6,ea=c)
 
 :line
 
@@ -2067,3 +2068,39 @@ lib/vtk/README
 "dump vtk"_dump_vtk.html :ul
 
 
+:line
+
+USER-YAFF package :link(PKG-USER-YAFF),h4
+
+[Contents:]
+
+Some potentials that are also implemented in the Yet Another Force Field ("YAFF"_yaff) code.
+The expressions and their use are discussed in the following papers
+
+Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015) "link"_vanduyfhuys2015
+Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018) "link"_vanduyfhuys2018 :ul
+
+which discuss the "QuickFF"_quickff methodology.
+
+
+:link(vanduyfhuys2015,http://dx.doi.org/10.1002/jcc.23877)
+:link(vanduyfhuys2018,http://dx.doi.org/10.1002/jcc.25173)
+:link(quickff,http://molmod.github.io/QuickFF)
+:link(yaff,https://github.com/molmod/yaff)
+
+
+[Author:] Steven Vandenbrande.
+
+[Supporting info:]
+
+src/USER-YAFF/README
+"angle_style cross"_angle_cross.html
+"angle_style mm3"_angle_mm3.html
+"bond_style mm3"_bond_mm3.html
+"improper_style distharm"_improper_distharm.html
+"improper_style sqdistharm"_improper_sqdistharm.html
+"pair_style mm3/switch3/coulgauss/long"_pair_mm3_switch3_coulgauss.html
+"pair_style lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html
+examples/USER/yaff :ul
+
+
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index cea3db4377..4a702e971f 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -75,7 +75,8 @@ Package, Description, Doc page, Example, Library
 "USER-SPH"_Packages_details.html#PKG-USER-SPH, smoothed particle hydrodynamics,"SPH User Guide"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, no
 "USER-TALLY"_Packages_details.html#PKG-USER-TALLY, pairwise tally computes,"compute XXX/tally"_compute_tally.html, USER/tally, no
 "USER-UEF"_Packages_details.html#PKG-USER-UEF, extensional flow,"fix nvt/uef"_fix_nh_uef.html, USER/uef, no
-"USER-VTK"_Packages_details.html#PKG-USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, n/a, ext :tb(ea=c,ca1=l)
+"USER-VTK"_Packages_details.html#PKG-USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, n/a, ext
+"USER-YAFF"_Packages_details.html#PKG-USER-YAFF, additional styles implemented in YAFF, "angle_style cross"_angle_cross.html, USER/yaff, no :tb(ea=c,ca1=l)
 
 :link(MOFplus,https://www.mofplus.org/content/show/MOF-FF)
 :link(PLUMED,http://www.plumed.org)
diff --git a/doc/src/angle_cross.txt b/doc/src/angle_cross.txt
new file mode 100644
index 0000000000..d9d83ed4b6
--- /dev/null
+++ b/doc/src/angle_cross.txt
@@ -0,0 +1,62 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+angle_style cross command :h3
+
+[Syntax:]
+
+angle_style cross :pre
+
+[Examples:]
+
+angle_style cross
+angle_coeff 1 200.0 100.0 100.0 1.25 1.25 107.0 :pre
+
+[Description:]
+
+The {cross} angle style uses a potential that couples the bond stretches of
+a bend with the angle stretch of that bend:
+
+:c,image(Eqs/angle_cross.jpg)
+
+where r12,0 is the rest value of the bond length between atom 1 and 2,
+r32,0 is the rest value of the bond length between atom 2 and 2,
+and theta0 is the rest value of the angle. KSS is the force constant of
+the bond stretch-bond stretch term and KBS0 and KBS1 are the force constants
+of the bond stretch-angle stretch terms.
+
+The following coefficients must be defined for each angle type via the
+"angle_coeff"_angle_coeff.html command as in the example above, or in
+the data file or restart files read by the "read_data"_read_data.html
+or "read_restart"_read_restart.html commands:
+
+KSS (energy/distance^2)
+KBS0 (energy/distance/rad)
+KBS1 (energy/distance/rad)
+r12,0 (distance)
+r32,0 (distance)
+theta0 (degrees) :ul
+
+Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of KBS0 and KBS1 are in energy/distance/radian.
+
+[Restrictions:]
+
+This angle style can only be used if LAMMPS was built with the
+USER_YAFF package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"angle_coeff"_angle_coeff.html
+
+[Default:] none
+
+:line
+
+
diff --git a/doc/src/angle_mm3.txt b/doc/src/angle_mm3.txt
new file mode 100644
index 0000000000..9ae032c4ff
--- /dev/null
+++ b/doc/src/angle_mm3.txt
@@ -0,0 +1,55 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+angle_style mm3 command :h3
+
+[Syntax:]
+
+angle_style mm3 :pre
+
+[Examples:]
+
+angle_style mm3
+angle_coeff 1 100.0 107.0 :pre
+
+[Description:]
+
+The {mm3} angle style uses the potential that is anharmonic in the angle
+as defined in "(Allinger)"_#mm3-allinger1989
+
+:c,image(Eqs/angle_mm3.jpg)
+
+where theta0 is the equilibrium value of the angle, and K is a
+prefactor. The anharmonic prefactors have units deg^(-n), for example
+-0.014 deg^(-1), 5.6(10)^(-5) deg^(-2), ...
+
+The following coefficients must be defined for each angle type via the
+"angle_coeff"_angle_coeff.html command as in the example above, or in
+the data file or restart files read by the "read_data"_read_data.html
+or "read_restart"_read_restart.html commands:
+
+K (energy/radian^2)
+theta0 (degrees) :ul
+
+Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+
+[Restrictions:]
+
+This angle style can only be used if LAMMPS was built with the
+USER_YAFF package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"angle_coeff"_angle_coeff.html
+
+[Default:] none
+
+:line
+
diff --git a/doc/src/angle_style.txt b/doc/src/angle_style.txt
index 2c3c1f2bd1..2f2da678d8 100644
--- a/doc/src/angle_style.txt
+++ b/doc/src/angle_style.txt
@@ -81,10 +81,12 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 "cosine/shift"_angle_cosine_shift.html - angle cosine with a shift
 "cosine/shift/exp"_angle_cosine_shift_exp.html - cosine with shift and exponential term in spring constant
 "cosine/squared"_angle_cosine_squared.html - angle with cosine squared term
+"cross"_angle_cross.html - cross term coupling angle and bond lengths
 "dipole"_angle_dipole.html - angle that controls orientation of a point dipole
 "fourier"_angle_fourier.html - angle with multiple cosine terms
 "fourier/simple"_angle_fourier_simple.html - angle with a single cosine term
 "harmonic"_angle_harmonic.html - harmonic angle
+"mm3"_angle_mm3.html - anharmonic angle
 "quartic"_angle_quartic.html - angle with cubic and quartic terms
 "sdk"_angle_sdk.html - harmonic angle with repulsive SDK pair style between 1-3 atoms
 "table"_angle_table.html - tabulated by angle :ul
diff --git a/doc/src/angles.txt b/doc/src/angles.txt
index 3e91ba9917..3d8a47b2eb 100644
--- a/doc/src/angles.txt
+++ b/doc/src/angles.txt
@@ -14,11 +14,13 @@ Angle Styles :h1
    angle_cosine_shift
    angle_cosine_shift_exp
    angle_cosine_squared
+   angle_cross
    angle_dipole
    angle_fourier
    angle_fourier_simple
    angle_harmonic
    angle_hybrid
+   angle_mm3
    angle_none
    angle_quartic
    angle_sdk
diff --git a/doc/src/bond_mm3.txt b/doc/src/bond_mm3.txt
new file mode 100644
index 0000000000..bfc802036e
--- /dev/null
+++ b/doc/src/bond_mm3.txt
@@ -0,0 +1,58 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+bond_style mm3 command :h3
+
+[Syntax:]
+
+bond_style mm3 :pre
+
+[Examples:]
+
+bond_style mm3
+bond_coeff 1 100.0 107.0 :pre
+
+[Description:]
+
+The {mm3} bond style uses the potential that is anharmonic in the bond
+as defined in "(Allinger)"_#mm3-allinger1989
+
+:c,image(Eqs/bond_mm3.jpg)
+
+where r0 is the equilibrium value of the bond, and K is a
+prefactor. The anharmonic prefactors have units angstrom^(-n):
+-2.55 angstrom^(-1) and (7/12)2.55$2 angstrom^(-2). The code takes
+care of the necessary unit conversion for these factors internally.
+Note that the MM3 papers contains an error in Eq (1):
+(7/12)2.55 should be replaced with (7/12)2.55^2
+
+The following coefficients must be defined for each bond type via the
+"bond_coeff"_bond_coeff.html command as in the example above, or in
+the data file or restart files read by the "read_data"_read_data.html
+or "read_restart"_read_restart.html commands:
+
+K (energy/distance^2)
+r0 (distance) :ul
+
+[Restrictions:]
+
+This bond style can only be used if LAMMPS was built with the
+USER_YAFF package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"bond_coeff"_bond_coeff.html
+
+[Default:] none
+
+:line
+
+:link(mm3-allinger1989)
+[(Allinger)] Allinger, Yuh, Lii, JACS, 111,94, 8551-8566
+(1990),
diff --git a/doc/src/bond_style.txt b/doc/src/bond_style.txt
index ae19f2369d..aba6d3a778 100644
--- a/doc/src/bond_style.txt
+++ b/doc/src/bond_style.txt
@@ -86,6 +86,7 @@ accelerated styles exist.
 "harmonic"_bond_harmonic.html - harmonic bond
 "harmonic/shift"_bond_harmonic_shift.html - shifted harmonic bond
 "harmonic/shift/cut"_bond_harmonic_shift_cut.html - shifted harmonic bond with a cutoff
+"mm3"_bond_mm3.html - MM3 anharmonic bond
 "morse"_bond_morse.html - Morse bond
 "nonlinear"_bond_nonlinear.html - nonlinear bond
 "oxdna/fene"_bond_oxdna.html - modified FENE bond suitable for DNA modeling
diff --git a/doc/src/bonds.txt b/doc/src/bonds.txt
index d33515eb88..48896e711c 100644
--- a/doc/src/bonds.txt
+++ b/doc/src/bonds.txt
@@ -13,6 +13,7 @@ Bond Styles :h1
    bond_harmonic_shift
    bond_harmonic_shift_cut
    bond_hybrid
+   bond_mm3
    bond_morse
    bond_none
    bond_nonlinear
diff --git a/doc/src/improper_distharm.txt b/doc/src/improper_distharm.txt
new file mode 100644
index 0000000000..52815e76aa
--- /dev/null
+++ b/doc/src/improper_distharm.txt
@@ -0,0 +1,53 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+improper_style distharm command :h3
+
+[Syntax:]
+
+improper_style distharm
+
+[Examples:]
+
+improper_style distharm
+improper_coeff 1 25.0 0.5 :pre
+
+[Description:]
+
+The {distharm} improper style uses the potential
+
+:c,image(Eqs/improper_distharm.jpg)
+
+where d is the oriented distance between the central atom and the plane formed
+by the other three atoms.  If the 4 atoms in an improper quadruplet
+(listed in the data file read by the "read_data"_read_data.html
+command) are ordered I,J,K,L then the L-atom is assumed to be the
+central atom. Note that this is different from the convention used
+in the improper_style distance. The distance d is oriented and can take
+on negative values. This may lead to unwanted behavior if d0 is not equal to zero.
+
+The following coefficients must be defined for each improper type via
+the improper_coeff command as in the example above, or in the data
+file or restart files read by the read_data or read_restart commands:
+
+K (energy/distance^2)
+d0 (distance) :ul
+
+:line
+
+[Restrictions:]
+
+This improper style can only be used if LAMMPS was built with the
+USER-YAFF package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"improper_coeff"_improper_coeff.html
+
+[Default:] none
diff --git a/doc/src/improper_sqdistharm.txt b/doc/src/improper_sqdistharm.txt
new file mode 100644
index 0000000000..7473fd8c5d
--- /dev/null
+++ b/doc/src/improper_sqdistharm.txt
@@ -0,0 +1,54 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+improper_style sqdistharm command :h3
+
+[Syntax:]
+
+improper_style sqdistharm
+
+[Examples:]
+
+improper_style sqdistharm
+improper_coeff 1 50.0 0.1 :pre
+
+[Description:]
+
+The {sqdistharm} improper style uses the potential
+
+:c,image(Eqs/improper_sqdistharm.jpg)
+
+where d is the distance between the central atom and the plane formed
+by the other three atoms.  If the 4 atoms in an improper quadruplet
+(listed in the data file read by the "read_data"_read_data.html
+command) are ordered I,J,K,L then the L-atom is assumed to be the
+central atom. Note that this is different from the convention used
+in the improper_style distance.
+
+The following coefficients must be defined for each improper type via
+the improper_coeff command as in the example above, or in the data
+file or restart files read by the read_data or read_restart commands:
+
+K (energy/distance^4)
+d0^2 (distance^2) :ul
+
+Note that d0^2 (in units distance^2) has be provided and not d0.
+
+:line
+
+[Restrictions:]
+
+This improper style can only be used if LAMMPS was built with the
+USER-MISC package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"improper_coeff"_improper_coeff.html
+
+[Default:] none
diff --git a/doc/src/improper_style.txt b/doc/src/improper_style.txt
index c5e0be8a81..cd72da4d07 100644
--- a/doc/src/improper_style.txt
+++ b/doc/src/improper_style.txt
@@ -78,11 +78,13 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
 "cossq"_improper_cossq.html - improper with a cosine squared term
 "cvff"_improper_cvff.html - CVFF improper
 "distance"_improper_distance.html - improper based on distance between atom planes
+"distharm"_improper_distharm.html - improper that is harmonic in the out-of-plane distance
 "fourier"_improper_fourier.html - improper with multiple cosine terms
 "harmonic"_improper_harmonic.html - harmonic improper
 "inversion/harmonic"_improper_inversion_harmonic.html - harmonic improper with Wilson-Decius out-of-plane definition
 "ring"_improper_ring.html - improper which prevents planar conformations
 "umbrella"_improper_umbrella.html - DREIDING improper :ul
+"sqdistharm"_improper_sqdistharm.html - improper that is harmonic in the square of the out-of-plane distance
 
 :line
 
diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt
index ca6c839c95..ce829197fe 100644
--- a/doc/src/impropers.txt
+++ b/doc/src/impropers.txt
@@ -9,6 +9,7 @@ Improper Styles :h1
    improper_cossq
    improper_cvff
    improper_distance
+   improper_distharm
    improper_fourier
    improper_harmonic
    improper_hybrid
@@ -16,6 +17,7 @@ Improper Styles :h1
    improper_none
    improper_ring
    improper_umbrella
+   improper_sqdistharm
    improper_zero
 
 END_RST -->
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index a1bbaf896e..73b2723dc3 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -687,11 +687,13 @@ angle_cosine_periodic.html
 angle_cosine_shift.html
 angle_cosine_shift_exp.html
 angle_cosine_squared.html
+angle_cross.html
 angle_dipole.html
 angle_fourier.html
 angle_fourier_simple.html
 angle_harmonic.html
 angle_hybrid.html
+angle_mm3.html
 angle_none.html
 angle_quartic.html
 angle_sdk.html
@@ -725,6 +727,7 @@ improper_class2.html
 improper_cossq.html
 improper_cvff.html
 improper_distance.html
+improper_distharm.html
 improper_fourier.html
 improper_harmonic.html
 improper_hybrid.html
@@ -732,6 +735,7 @@ improper_inversion_harmonic.html
 improper_none.html
 improper_ring.html
 improper_umbrella.html
+improper_sqdistharm.html
 improper_zero.html
 
 lammps_commands_kspace.html
diff --git a/doc/src/pair_lj_switch3_coulgauss.txt b/doc/src/pair_lj_switch3_coulgauss.txt
new file mode 100644
index 0000000000..b13b78a744
--- /dev/null
+++ b/doc/src/pair_lj_switch3_coulgauss.txt
@@ -0,0 +1,86 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style lj/switch3/coulgauss/long command :h3
+
+[Syntax:]
+
+pair_style style args :pre
+
+style = {lj/switch3/coulgauss/long}
+args = list of arguments for a particular style :ul
+  {lj/switch3/coulgauss/long} args = cutoff (cutoff2) width
+    cutoff  = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+    width  = width parameter of the smoothing function (distance units) :pre
+
+[Examples:]
+
+pair_style lj/switch3/coulgauss/long    12.0 3.0
+pair_coeff 1  0.2 2.5 1.2 :pre
+
+pair_style lj/switch3/coulgauss/long   12.0 10.0 3.0
+pair_coeff 1  0.2 2.5 1.2 :pre
+
+[Description:]
+
+The {lj/switch3/coulgauss} style evaluates the LJ
+vdW potentia
+
+:c,image(Eqs/pair_lj_switch3.jpg)
+
+, which goes smoothly to zero at the cutoff r_c as defined
+by the switching function
+
+:c,image(Eqs/pair_switch3.jpg)
+
+where w is the width defined in the arguments. This potential
+is combined with Coulomb interaction between Gaussian charge densities:
+
+:c,image(Eqs/pair_coulgauss.jpg)
+
+where qi and qj are the
+charges on the 2 atoms, epsilon is the dielectric constant which
+can be set by the "dielectric"_dielectric.html command, gamma_i and gamma_j
+are the widths of the Gaussian charge distribution and erf() is the error-function.
+This style has to be used in conjunction with the "kspace_style"_kspace_style.html command
+
+If one cutoff is specified it is used for both the vdW and Coulomb
+terms.  If two cutoffs are specified, the first is used as the cutoff
+for the vdW terms, and the second is the cutoff for the Coulombic term.
+
+The following coefficients must be defined for each pair of atoms
+types via the "pair_coeff"_pair_coeff.html command as in the examples
+above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html
+commands:
+
+epsilon (energy)
+sigma (distance)
+gamma (distance) :ul
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+Shifting the potential energy is not necessary because the switching
+function ensures that the potential is zero at the cut-off.
+
+
+[Restrictions:]
+
+These styles are part of the USER-YAFF package.  They are only
+enabled if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
diff --git a/doc/src/pair_mm3_switch3_coulgauss.txt b/doc/src/pair_mm3_switch3_coulgauss.txt
new file mode 100644
index 0000000000..3e0e24150e
--- /dev/null
+++ b/doc/src/pair_mm3_switch3_coulgauss.txt
@@ -0,0 +1,88 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style mm3/switch3/coulgauss/long command :h3
+
+[Syntax:]
+
+pair_style style args :pre
+
+style = {mm3/switch3/coulgauss/long}
+args = list of arguments for a particular style :ul
+  {mm3/switch3/coulgauss/long} args = cutoff (cutoff2) width
+    cutoff  = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+    width  = width parameter of the smoothing function (distance units) :pre
+
+[Examples:]
+
+pair_style mm3/switch3/coulgauss/long    12.0 3.0
+pair_coeff 1  0.2 2.5 1.2 :pre
+
+pair_style mm3/switch3/coulgauss/long   12.0 10.0 3.0
+pair_coeff 1  0.2 2.5 1.2 :pre
+
+[Description:]
+
+The {mm3/switch3/coulgauss} style evaluates the MM3
+vdW potential "(Allinger)"_#mm3-allinger1989
+
+:c,image(Eqs/pair_mm3_switch3.jpg)
+
+, which goes smoothly to zero at the cutoff r_c as defined
+by the switching function
+
+:c,image(Eqs/pair_switch3.jpg)
+
+where w is the width defined in the arguments. This potential
+is combined with Coulomb interaction between Gaussian charge densities:
+
+:c,image(Eqs/pair_coulgauss.jpg)
+
+where qi and qj are the
+charges on the 2 atoms, epsilon is the dielectric constant which
+can be set by the "dielectric"_dielectric.html command, gamma_i and gamma_j
+are the widths of the Gaussian charge distribution and erf() is the error-function.
+This style has to be used in conjunction with the "kspace_style"_kspace_style.html command
+
+If one cutoff is specified it is used for both the vdW and Coulomb
+terms.  If two cutoffs are specified, the first is used as the cutoff
+for the vdW terms, and the second is the cutoff for the Coulombic term.
+
+The following coefficients must be defined for each pair of atoms
+types via the "pair_coeff"_pair_coeff.html command as in the examples
+above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html
+commands:
+
+epsilon (energy)
+r_v (distance)
+gamma (distance) :ul
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+Mixing rules are fixed for this style as defined above. 
+
+Shifting the potential energy is not necessary because the switching
+function ensures that the potential is zero at the cut-off.
+
+
+[Restrictions:]
+
+These styles are part of the USER-YAFF package.  They are only
+enabled if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 714ec55d2e..9782772456 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -220,6 +220,7 @@ accelerated styles exist.
 "lj/sf/dipole/sf"_pair_dipole.html - LJ with dipole interaction with shifted forces
 "lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
 "lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed LJ potential
+"lj/switch3/coulgauss"_pair_lj_switch3_coulgauss - smoothed LJ vdW potential with Gaussian electrostatics
 "lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
 "lubricate"_pair_lubricate.html - hydrodynamic lubrication forces
 "lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
@@ -232,6 +233,7 @@ accelerated styles exist.
 "meam/sw/spline"_pair_meam_sw_spline.html - splined version of MEAM with a Stillinger-Weber term
 "mgpt"_pair_mgpt.html - simplified model generalized pseudopotential theory (MGPT) potential
 "mie/cut"_pair_mie.html - Mie potential
+"mm3/switch3/coulgauss"_pair_mm3_switch3_coulgauss - smoothed MM3 vdW potential with Gaussian electrostatics
 "momb"_pair_momb.html - Many-Body Metal-Organic (MOMB) force field
 "morse"_pair_morse.html - Morse potential
 "morse/smooth/linear"_pair_morse.html - linear smoothed Morse potential
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 2810252402..62cbb7f56d 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -61,6 +61,7 @@ Pair Styles :h1
    pair_lj_smooth
    pair_lj_smooth_linear
    pair_lj_soft
+   pair_lj_switch3_coulgauss
    pair_lubricate
    pair_lubricateU
    pair_mdf
@@ -70,6 +71,7 @@ Pair Styles :h1
    pair_meso
    pair_mgpt
    pair_mie
+   pair_mm3_switch3_coulgauss
    pair_momb
    pair_morse
    pair_multi_lucy
diff --git a/src/USER-YAFF/README b/src/USER-YAFF/README
new file mode 100644
index 0000000000..4fabe67390
--- /dev/null
+++ b/src/USER-YAFF/README
@@ -0,0 +1,8 @@
+This package implements the styles that are needed to use typical force fields
+generated by QuickFF for the simulation of metal-organic frameworks. The
+QuickFF methodology is detailed in following papers:
+    Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015) http://dx.doi.org/10.1002/jcc.23877
+    Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018) http://dx.doi.org/10.1002/jcc.25173
+The corresponding software package can be found on http://molmod.github.io/QuickFF
+
+
diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp
new file mode 100644
index 0000000000..a31931a23b
--- /dev/null
+++ b/src/USER-YAFF/angle_cross.cpp
@@ -0,0 +1,344 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <string.h>
+#include <stdlib.h>
+#include "angle_cross.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleCross::AngleCross(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleCross::~AngleCross()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(kss);
+    memory->destroy(kbs0);
+    memory->destroy(kbs1);
+    memory->destroy(r00);
+    memory->destroy(r01);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCross::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,n,type;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,de_angle;
+  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+
+  eangle = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+    c /= r1*r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c*c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0/s;
+
+    // force & energy for bond-bond term
+    dr1 = r1 - r00[type];
+    dr2 = r2 - r01[type];
+    tk1 = kss[type] * dr1;
+    tk2 = kss[type] * dr2;
+
+    f1[0] = -delx1*tk2/r1;
+    f1[1] = -dely1*tk2/r1;
+    f1[2] = -delz1*tk2/r1;
+
+    f3[0] = -delx2*tk1/r2;
+    f3[1] = -dely2*tk1/r2;
+    f3[2] = -delz2*tk1/r2;
+
+    if (eflag) eangle = kss[type]*dr1*dr2;
+
+    // force & energy for bond-angle term
+    dtheta = acos(c) - theta0[type];
+
+    aa1 = s * dr1 * kbs0[type];
+    aa2 = s * dr2 * kbs1[type];
+
+    aa11 = aa1 * c / rsq1;
+    aa12 = -aa1 / (r1 * r2);
+    aa21 = aa2 * c / rsq1;
+    aa22 = -aa2 / (r1 * r2);
+
+    vx11 = (aa11 * delx1) + (aa12 * delx2);
+    vx12 = (aa21 * delx1) + (aa22 * delx2);
+    vy11 = (aa11 * dely1) + (aa12 * dely2);
+    vy12 = (aa21 * dely1) + (aa22 * dely2);
+    vz11 = (aa11 * delz1) + (aa12 * delz2);
+    vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+    aa11 = aa1 * c / rsq2;
+    aa21 = aa2 * c / rsq2;
+
+    vx21 = (aa11 * delx2) + (aa12 * delx1);
+    vx22 = (aa21 * delx2) + (aa22 * delx1);
+    vy21 = (aa11 * dely2) + (aa12 * dely1);
+    vy22 = (aa21 * dely2) + (aa22 * dely1);
+    vz21 = (aa11 * delz2) + (aa12 * delz1);
+    vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+    b1 = kbs0[type] * dtheta / r1;
+    b2 = kbs1[type] * dtheta / r2;
+
+    f1[0] -= vx11 + b1*delx1 + vx12;
+    f1[1] -= vy11 + b1*dely1 + vy12;
+    f1[2] -= vz11 + b1*delz1 + vz12;
+
+    f3[0] -= vx21 + b2*delx2 + vx22;
+    f3[1] -= vy21 + b2*dely2 + vy22;
+    f3[2] -= vz21 + b2*delz2 + vz22;
+
+    if (eflag) eangle += kbs0[type]*dr1*dtheta + kbs1[type]*dr2*dtheta;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                         delx1,dely1,delz1,delx2,dely2,delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCross::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(kss,n+1,"angle:kss");
+  memory->create(kbs0,n+1,"angle:kbs0");
+  memory->create(kbs1,n+1,"angle:kbs1");
+  memory->create(r00,n+1,"angle:r00");
+  memory->create(r01,n+1,"angle:r01");
+  memory->create(theta0,n+1,"angle:theta0");
+  memory->create(setflag,n+1,"angle:setflag");
+
+  for (int i = 1; i <= n; i++)
+    setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs
+------------------------------------------------------------------------- */
+
+void AngleCross::coeff(int narg, char **arg)
+{
+  if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+  int count = 0;
+
+    double kss_one = force->numeric(FLERR,arg[1]);
+    double kbs0_one = force->numeric(FLERR,arg[2]);
+    double kbs1_one = force->numeric(FLERR,arg[3]);
+    double r0_one = force->numeric(FLERR,arg[4]);
+    double r1_one = force->numeric(FLERR,arg[5]);
+    double theta0_one = force->numeric(FLERR,arg[6]);
+
+    for (int i = ilo; i <= ihi; i++) {
+      kss[i] = kss_one;
+      kbs0[i] = kbs0_one;
+      kbs1[i] = kbs1_one;
+      r00[i] = r0_one;
+      r01[i] = r1_one;
+      // Convert theta0 from degrees to radians
+      theta0[i] = theta0_one*MY_PI/180.0;
+      setflag[i] = 1;
+      count++;
+    }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCross::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleCross::write_restart(FILE *fp)
+{
+  fwrite(&kss[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&kbs0[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&kbs1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&r00[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&r01[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleCross::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&kss[1],sizeof(double),atom->nangletypes,fp);
+    fread(&kbs0[1],sizeof(double),atom->nangletypes,fp);
+    fread(&kbs1[1],sizeof(double),atom->nangletypes,fp);
+    fread(&r00[1],sizeof(double),atom->nangletypes,fp);
+    fread(&r01[1],sizeof(double),atom->nangletypes,fp);
+    fread(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  }
+
+  MPI_Bcast(&kss[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&kbs0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&kbs1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&r00[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&r01[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCross::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",
+            i,kss[i],kbs0[i],kbs1[i],r00[i],r01[i],theta0[i]/MY_PI*180.0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCross::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  double dtheta = acos(c) - theta0[type];
+  double dr1 = r1 - r00[type];
+  double dr2 = r2 - r01[type];
+  double energy = kss[type]*dr1*dr2+kbs0[type]*dr1*dtheta + kbs1[type]*dr2*dtheta;
+  return energy;
+}
diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h
new file mode 100644
index 0000000000..7709c10414
--- /dev/null
+++ b/src/USER-YAFF/angle_cross.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(cross,AngleCross)
+
+#else
+
+#ifndef LMP_ANGLE_CROSS_H
+#define LMP_ANGLE_CROSS_H
+
+#include <stdio.h>
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleCross : public Angle {
+ public:
+  AngleCross(class LAMMPS *);
+  virtual ~AngleCross();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, int, int, int);
+
+ protected:
+  double *kss,*kbs0,*kbs1,*r00,*r01,*theta0;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp
new file mode 100644
index 0000000000..ccd9b2e20e
--- /dev/null
+++ b/src/USER-YAFF/angle_mm3.cpp
@@ -0,0 +1,288 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <string.h>
+#include <stdlib.h>
+#include "angle_mm3.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleMM3::AngleMM3(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleMM3::~AngleMM3()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(theta0);
+    memory->destroy(k2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMM3::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,n,type;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,de_angle;
+  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+
+  eangle = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+    c /= r1*r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c*c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0/s;
+
+    // force & energy for angle term
+
+    dtheta = acos(c) - theta0[type];
+    dtheta2 = dtheta*dtheta;
+    dtheta3 = dtheta2*dtheta;
+    dtheta4 = dtheta3*dtheta;
+    // MM3 angle term, taking into account that dtheta is expressed in rad
+    de_angle = 2.0*k2[type]*dtheta*(1.0-1.203211*dtheta+0.367674*dtheta2-0.3239159*dtheta3+0.711270*dtheta4);
+
+    a = -de_angle*s;
+    a11 = a*c / rsq1;
+    a12 = -a / (r1*r2);
+    a22 = a*c / rsq2;
+
+    f1[0] = a11*delx1 + a12*delx2;
+    f1[1] = a11*dely1 + a12*dely2;
+    f1[2] = a11*delz1 + a12*delz2;
+
+    f3[0] = a22*delx2 + a12*delx1;
+    f3[1] = a22*dely2 + a12*dely1;
+    f3[2] = a22*delz2 + a12*delz1;
+    // MM3 angle term, taking into account that dtheta is expressed in rad
+    if (eflag) eangle = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.237090*dtheta4);
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                         delx1,dely1,delz1,delx2,dely2,delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMM3::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(setflag,n+1,"angle:setflag");
+  memory->create(k2,n+1,"angle:k2");
+  memory->create(theta0,n+1,"angle:theta0");
+  for (int i = 1; i <= n; i++)
+    setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs
+   else -> Angle coeffs
+------------------------------------------------------------------------- */
+
+void AngleMM3::coeff(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+  int count = 0;
+
+  double k2_one = force->numeric(FLERR,arg[1]);
+  double theta0_one = force->numeric(FLERR,arg[2]);
+
+  // convert theta0 from degrees to radians
+
+  for (int i = ilo; i <= ihi; i++) {
+    k2[i] = k2_one;
+    theta0[i] = theta0_one/180.0 * MY_PI;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMM3::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleMM3::write_restart(FILE *fp)
+{
+  fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleMM3::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k2[1],sizeof(double),atom->nangletypes,fp);
+    fread(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  }
+
+  MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleMM3::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",
+            i,k2[i],theta0[i]/MY_PI*180.0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMM3::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  double dtheta = acos(c) - theta0[type];
+  double dtheta2 = dtheta*dtheta;
+  double dtheta3 = dtheta2*dtheta;
+  double dtheta4 = dtheta3*dtheta;
+
+  double energy = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.237090*dtheta4);
+
+  return energy;
+}
diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h
new file mode 100644
index 0000000000..2d19b4d1b4
--- /dev/null
+++ b/src/USER-YAFF/angle_mm3.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(mm3,AngleMM3)
+
+#else
+
+#ifndef LMP_ANGLE_MM3_H
+#define LMP_ANGLE_MM3_H
+
+#include <stdio.h>
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleMM3 : public Angle {
+ public:
+  AngleMM3(class LAMMPS *);
+  virtual ~AngleMM3();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, int, int, int);
+
+ protected:
+  double *theta0,*k2;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp
new file mode 100644
index 0000000000..f0e4197c6b
--- /dev/null
+++ b/src/USER-YAFF/bond_mm3.cpp
@@ -0,0 +1,220 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include "bond_mm3.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondMM3::BondMM3(LAMMPS *lmp) : Bond(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+BondMM3::~BondMM3()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(r0);
+    memory->destroy(k2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondMM3::compute(int eflag, int vflag)
+{
+  int i1,i2,n,type;
+  double delx,dely,delz,ebond,fbond;
+  double rsq,r,dr,dr2,de_bond,K3,K4;
+
+  ebond = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  /*
+  E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2]
+  with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2)
+  These prefactors are converted here to the correct units
+  */
+  K3 = -2.55/force->angstrom;
+  K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom;
+
+  for (n = 0; n < nbondlist; n++) {
+    i1 = bondlist[n][0];
+    i2 = bondlist[n][1];
+    type = bondlist[n][2];
+
+    delx = x[i1][0] - x[i2][0];
+    dely = x[i1][1] - x[i2][1];
+    delz = x[i1][2] - x[i2][2];
+
+    rsq = delx*delx + dely*dely + delz*delz;
+    r = sqrt(rsq);
+    dr = r - r0[type];
+    dr2 = dr*dr;
+
+    // force & energy
+
+    de_bond = 2.0*k2[type]*dr*(1.0 + 1.5*K3*dr + 2.0*K4*dr2);
+    if (r > 0.0) fbond = -de_bond/r;
+    else fbond = 0.0;
+
+    if (eflag) ebond = k2[type]*dr2*(1.0+K3*dr+K4*dr2);
+
+    // apply force to each of 2 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += delx*fbond;
+      f[i1][1] += dely*fbond;
+      f[i1][2] += delz*fbond;
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= delx*fbond;
+      f[i2][1] -= dely*fbond;
+      f[i2][2] -= delz*fbond;
+    }
+
+    if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondMM3::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memory->create(r0,n+1,"bond:r0");
+  memory->create(k2,n+1,"bond:k2");
+
+  memory->create(setflag,n+1,"bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs from one line in input script or data file
+------------------------------------------------------------------------- */
+
+void BondMM3::coeff(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
+
+  double k2_one = force->numeric(FLERR,arg[1]);
+  double r0_one = force->numeric(FLERR,arg[2]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k2[i] = k2_one;
+    r0[i] = r0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   return an equilbrium bond length
+------------------------------------------------------------------------- */
+
+double BondMM3::equilibrium_distance(int i)
+{
+  return r0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void BondMM3::write_restart(FILE *fp)
+{
+  fwrite(&k2[1],sizeof(double),atom->nbondtypes,fp);
+  fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void BondMM3::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k2[1],sizeof(double),atom->nbondtypes,fp);
+    fread(&r0[1],sizeof(double),atom->nbondtypes,fp);
+  }
+  MPI_Bcast(&k2[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondMM3::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g\n",i,k2[i],r0[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondMM3::single(int type, double rsq, int i, int j, double &fforce)
+{
+  /*
+  E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2]
+  with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2)
+  These prefactors are converted here to the correct units
+  */
+  double K3 = -2.55/force->angstrom;
+  double K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom;
+  double r = sqrt(rsq);
+  double dr = r - r0[type];
+  double dr2 = dr*dr;
+  double de_bond = 2.0*k2[type]*dr*(1.0 + 1.5*K3*dr + 2.0*K4*dr2);
+  if (r > 0.0) fforce = -de_bond/r;
+  else fforce = 0.0;
+  return k2[type]*dr2*(1.0+K3*dr+K4*dr2);
+}
diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h
new file mode 100644
index 0000000000..9711d89529
--- /dev/null
+++ b/src/USER-YAFF/bond_mm3.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(mm3,BondMM3)
+
+#else
+
+#ifndef LMP_BOND_MM3_H
+#define LMP_BOND_MM3_H
+
+#include <stdio.h>
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondMM3 : public Bond {
+ public:
+  BondMM3(class LAMMPS *);
+  virtual ~BondMM3();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_distance(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, double, int, int, double &);
+
+ protected:
+  double *r0,*k2;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp
new file mode 100644
index 0000000000..9a54afed9a
--- /dev/null
+++ b/src/USER-YAFF/improper_distharm.cpp
@@ -0,0 +1,269 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande, heavily based on the
+   improper_distance code by Paolo Raiteri (Curtin University)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <math.h>
+#include <stdlib.h>
+#include "improper_distharm.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperDistHarm::ImproperDistHarm(LAMMPS *lmp) : Improper(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperDistHarm::~ImproperDistHarm()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(chi);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperDistHarm::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,i4,n,type;
+  double xab, yab, zab; // bond 1-2
+  double xac, yac, zac; // bond 1-3
+  double xad, yad, zad; // bond 1-4
+  double xbc, ybc, zbc; // bond 2-3
+  double xbd, ybd, zbd; // bond 2-4
+  double xcd, ycd, zcd; // bond 3-4
+  double xna, yna, zna, rna; // normal
+  double da;
+
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double domega,a;
+
+  eimproper = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nimproperlist; n++) {
+    i1 = improperlist[n][0];
+    i2 = improperlist[n][1];
+    i3 = improperlist[n][2];
+    i4 = improperlist[n][3];
+    type = improperlist[n][4];
+
+    // geometry of 4-body
+    // 4 is the central atom
+    // 1-2-3 are ment to be equivalent
+    // I need the bonds between 2-3 and 3-4 to get the plane normal
+    // Then I need the bond 1-4 to project it onto the normal to the plane
+
+    // bond 1->2
+    xab = x[i2][0] - x[i1][0];
+    yab = x[i2][1] - x[i1][1];
+    zab = x[i2][2] - x[i1][2];
+    domain->minimum_image(xab,yab,zab);
+
+    // bond 1->3
+    xac = x[i3][0] - x[i1][0];
+    yac = x[i3][1] - x[i1][1];
+    zac = x[i3][2] - x[i1][2];
+    domain->minimum_image(xac,yac,zac);
+
+    // bond 1->4
+    xad = x[i4][0] - x[i1][0];
+    yad = x[i4][1] - x[i1][1];
+    zad = x[i4][2] - x[i1][2];
+    domain->minimum_image(xad,yad,zad);
+
+    // bond 2-3
+    xbc = x[i3][0] - x[i2][0];
+    ybc = x[i3][1] - x[i2][1];
+    zbc = x[i3][2] - x[i2][2];
+    domain->minimum_image(xbc,ybc,zbc);
+
+    // bond 2-4
+    xbd = x[i4][0] - x[i2][0];
+    ybd = x[i4][1] - x[i2][1];
+    zbd = x[i4][2] - x[i2][2];
+    domain->minimum_image(xbd,ybd,zbd);
+
+    // bond 3-4
+    xcd = x[i4][0] - x[i3][0];
+    ycd = x[i4][1] - x[i3][1];
+    zcd = x[i4][2] - x[i3][2];
+    domain->minimum_image(xcd,ycd,zcd);
+
+    xna =   ybc*zcd - zbc*ycd;
+    yna = -(xbc*zcd - zbc*xcd);
+    zna =   xbc*ycd - ybc*xcd;
+    rna = 1.0 / sqrt(xna*xna+yna*yna+zna*zna);
+    xna *= rna;
+    yna *= rna;
+    zna *= rna;
+
+    da = -(xna*xad + yna*yad + zna*zad);
+
+
+    domega = k[type]*(da - chi[type])*(da - chi[type]);
+    a =  2.0* k[type]*(da - chi[type]);
+
+    if (eflag) eimproper = domega;
+
+    f1[0] = a*( -xna);
+    f1[1] = a*( -yna);
+    f1[2] = a*( -zna);
+    f4[0] = a*(  xna);
+    f4[1] = a*(  yna);
+    f4[2] = a*(  zna);
+
+    f2[0] =  a*( yad*zcd - zad*ycd )*rna + a*da*rna*( yna*zcd - zna*ycd);
+    f2[1] =  a*( zad*xcd - xad*zcd )*rna + a*da*rna*( zna*xcd - xna*zcd);
+    f2[2] =  a*( xad*ycd - yad*xcd )*rna + a*da*rna*( xna*ycd - yna*xcd);
+
+    f3[0] = - a*( yad*zcd - zad*ycd )*rna - a*da*rna*( yna*zcd - zna*ycd);
+    f3[1] = - a*( zad*xcd - xad*zcd )*rna - a*da*rna*( zna*xcd - xna*zcd);
+    f3[2] = - a*( xad*ycd - yad*xcd )*rna - a*da*rna*( xna*ycd - yna*xcd);
+
+    f3[0] +=  -a*( yad*zbc - zad*ybc )*rna - a*da*rna*( yna*zbc - zna*ybc);
+    f3[1] +=  -a*( zad*xbc - xad*zbc )*rna - a*da*rna*( zna*xbc - xna*zbc);
+    f3[2] +=  -a*( xad*ybc - yad*xbc )*rna - a*da*rna*( xna*ybc - yna*xbc);
+    f4[0] += a*( yad*zbc - zad*ybc )*rna + a*da*rna*( yna*zbc - zna*ybc);
+    f4[1] += a*( zad*xbc - xad*zbc )*rna + a*da*rna*( zna*xbc - xna*zbc);
+    f4[2] += a*( xad*ybc - yad*xbc )*rna + a*da*rna*( xna*ybc - yna*xbc);
+
+    // apply force to each of 4 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
+
+    if (evflag)
+      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4,
+       xab,yab,zab,xac,yac,zac,xad-xac,yad-yac,zad-zac);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperDistHarm::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(k,n+1,"improper:k");
+  memory->create(chi,n+1,"improper:chi");
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperDistHarm::coeff(int narg, char **arg)
+{
+//  if (which > 0) return;
+  if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
+
+  double k_one = force->numeric(FLERR,arg[1]);
+  double chi_one = force->numeric(FLERR,arg[2]);
+
+  // convert chi from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    //chi[i] = chi_one/180.0 * PI;
+    chi[i] = chi_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperDistHarm::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp);
+  fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperDistHarm::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k[1],sizeof(double),atom->nimpropertypes,fp);
+    fread(&chi[1],sizeof(double),atom->nimpropertypes,fp);
+  }
+  MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h
new file mode 100644
index 0000000000..b8b9ae780e
--- /dev/null
+++ b/src/USER-YAFF/improper_distharm.h
@@ -0,0 +1,47 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+
+ImproperStyle(distharm,ImproperDistHarm)
+
+#else
+
+#ifndef LMP_IMPROPER_DISTHARM_H
+#define LMP_IMPROPER_DISTHARM_H
+
+#include <stdio.h>
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperDistHarm : public Improper {
+ public:
+  ImproperDistHarm(class LAMMPS *);
+  ~ImproperDistHarm();
+  void compute(int, int);
+  void coeff(int, char **);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+
+ private:
+  double *k,*chi;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp
new file mode 100644
index 0000000000..763d82f1c5
--- /dev/null
+++ b/src/USER-YAFF/improper_sqdistharm.cpp
@@ -0,0 +1,269 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande, heavily based on the
+   improper_distance code by Paolo Raiteri (Curtin University)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <math.h>
+#include <stdlib.h>
+#include "improper_sqdistharm.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperSQDistHarm::ImproperSQDistHarm(LAMMPS *lmp) : Improper(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperSQDistHarm::~ImproperSQDistHarm()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(chi);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperSQDistHarm::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,i4,n,type;
+  double xab, yab, zab; // bond 1-2
+  double xac, yac, zac; // bond 1-3
+  double xad, yad, zad; // bond 1-4
+  double xbc, ybc, zbc; // bond 2-3
+  double xbd, ybd, zbd; // bond 2-4
+  double xcd, ycd, zcd; // bond 3-4
+  double xna, yna, zna, rna; // normal
+  double da;
+
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double domega,a;
+
+  eimproper = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nimproperlist; n++) {
+    i1 = improperlist[n][0];
+    i2 = improperlist[n][1];
+    i3 = improperlist[n][2];
+    i4 = improperlist[n][3];
+    type = improperlist[n][4];
+
+    // geometry of 4-body
+    // 4 is the central atom
+    // 1-2-3 are ment to be equivalent
+    // I need the bonds between 2-3 and 3-4 to get the plane normal
+    // Then I need the bond 1-4 to project it onto the normal to the plane
+
+    // bond 1->2
+    xab = x[i2][0] - x[i1][0];
+    yab = x[i2][1] - x[i1][1];
+    zab = x[i2][2] - x[i1][2];
+    domain->minimum_image(xab,yab,zab);
+
+    // bond 1->3
+    xac = x[i3][0] - x[i1][0];
+    yac = x[i3][1] - x[i1][1];
+    zac = x[i3][2] - x[i1][2];
+    domain->minimum_image(xac,yac,zac);
+
+    // bond 1->4
+    xad = x[i4][0] - x[i1][0];
+    yad = x[i4][1] - x[i1][1];
+    zad = x[i4][2] - x[i1][2];
+    domain->minimum_image(xad,yad,zad);
+
+    // bond 2-3
+    xbc = x[i3][0] - x[i2][0];
+    ybc = x[i3][1] - x[i2][1];
+    zbc = x[i3][2] - x[i2][2];
+    domain->minimum_image(xbc,ybc,zbc);
+
+    // bond 2-4
+    xbd = x[i4][0] - x[i2][0];
+    ybd = x[i4][1] - x[i2][1];
+    zbd = x[i4][2] - x[i2][2];
+    domain->minimum_image(xbd,ybd,zbd);
+
+    // bond 3-4
+    xcd = x[i4][0] - x[i3][0];
+    ycd = x[i4][1] - x[i3][1];
+    zcd = x[i4][2] - x[i3][2];
+    domain->minimum_image(xcd,ycd,zcd);
+
+    xna =   ybc*zcd - zbc*ycd;
+    yna = -(xbc*zcd - zbc*xcd);
+    zna =   xbc*ycd - ybc*xcd;
+    rna = 1.0 / sqrt(xna*xna+yna*yna+zna*zna);
+    xna *= rna;
+    yna *= rna;
+    zna *= rna;
+
+    da = -(xna*xad + yna*yad + zna*zad);
+
+    domega = k[type]*(da*da - chi[type])*(da*da - chi[type]);
+    a =  4.0 * da* k[type]*(da*da - chi[type]);
+
+    if (eflag) eimproper = domega;
+
+    f1[0] = a*( -xna);
+    f1[1] = a*( -yna);
+    f1[2] = a*( -zna);
+    f4[0] = a*(  xna);
+    f4[1] = a*(  yna);
+    f4[2] = a*(  zna);
+
+    f2[0] =  a*( yad*zcd - zad*ycd )*rna + a*da*rna*( yna*zcd - zna*ycd);
+    f2[1] =  a*( zad*xcd - xad*zcd )*rna + a*da*rna*( zna*xcd - xna*zcd);
+    f2[2] =  a*( xad*ycd - yad*xcd )*rna + a*da*rna*( xna*ycd - yna*xcd);
+
+    f3[0] = - a*( yad*zcd - zad*ycd )*rna - a*da*rna*( yna*zcd - zna*ycd);
+    f3[1] = - a*( zad*xcd - xad*zcd )*rna - a*da*rna*( zna*xcd - xna*zcd);
+    f3[2] = - a*( xad*ycd - yad*xcd )*rna - a*da*rna*( xna*ycd - yna*xcd);
+
+    f3[0] +=  -a*( yad*zbc - zad*ybc )*rna - a*da*rna*( yna*zbc - zna*ybc);
+    f3[1] +=  -a*( zad*xbc - xad*zbc )*rna - a*da*rna*( zna*xbc - xna*zbc);
+    f3[2] +=  -a*( xad*ybc - yad*xbc )*rna - a*da*rna*( xna*ybc - yna*xbc);
+    f4[0] += a*( yad*zbc - zad*ybc )*rna + a*da*rna*( yna*zbc - zna*ybc);
+    f4[1] += a*( zad*xbc - xad*zbc )*rna + a*da*rna*( zna*xbc - xna*zbc);
+    f4[2] += a*( xad*ybc - yad*xbc )*rna + a*da*rna*( xna*ybc - yna*xbc);
+
+
+    // apply force to each of 4 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
+
+    if (evflag)
+      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4,
+       xab,yab,zab,xac,yac,zac,xad-xac,yad-yac,zad-zac);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperSQDistHarm::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(k,n+1,"improper:k");
+  memory->create(chi,n+1,"improper:chi");
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperSQDistHarm::coeff(int narg, char **arg)
+{
+//  if (which > 0) return;
+  if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
+
+  double k_one = force->numeric(FLERR,arg[1]);
+  double chi_one = force->numeric(FLERR,arg[2]);
+
+  // convert chi from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    //chi[i] = chi_one/180.0 * PI;
+    chi[i] = chi_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperSQDistHarm::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp);
+  fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperSQDistHarm::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k[1],sizeof(double),atom->nimpropertypes,fp);
+    fread(&chi[1],sizeof(double),atom->nimpropertypes,fp);
+  }
+  MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h
new file mode 100644
index 0000000000..301b5066cb
--- /dev/null
+++ b/src/USER-YAFF/improper_sqdistharm.h
@@ -0,0 +1,47 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+
+ImproperStyle(sqdistharm,ImproperSQDistHarm)
+
+#else
+
+#ifndef LMP_IMPROPER_SQDISTHARM_H
+#define LMP_IMPROPER_SQDISTHARM_H
+
+#include <stdio.h>
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperSQDistHarm : public Improper {
+ public:
+  ImproperSQDistHarm(class LAMMPS *);
+  ~ImproperSQDistHarm();
+  void compute(int, int);
+  void coeff(int, char **);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+
+ private:
+  double *k,*chi;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
new file mode 100644
index 0000000000..b3a267807d
--- /dev/null
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
@@ -0,0 +1,714 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_lj_switch3_coulgauss_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairLJSwitch3CoulGaussLong::PairLJSwitch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  respa_enable = 1;
+  writedata = 1;
+  ftable = NULL;
+  qdist = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJSwitch3CoulGaussLong::~PairLJSwitch3CoulGaussLong()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(gamma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+  if (ftable) free_tables();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
+{
+  int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair;
+  double fraction,fraction2,table;
+  double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx;
+  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double rsq, lookup_corr;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+  union_int_float_t rsq_lookup;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  g_ewaldi = 1.0/g_ewald;
+  g_ewald2i = g_ewaldi*g_ewaldi;
+  lookup_corr = 0.0;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+ 
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+          } else {
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          // Lennard-Jones potential
+          r = sqrt(rsq);
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv*(12.0*lj3[itype][jtype]*r6inv - 6.0*lj4[itype][jtype]);
+          // Correction for Gaussian radii
+          if (lj2[itype][jtype]==0.0) {
+            // This means a point charge is considerd, so the correction is zero
+            expn2 = 0.0;
+            erfc2 = 0.0;
+            forcecoul2 = 0.0;
+          }
+          else {
+            rrij = lj2[itype][jtype]*r;
+            expn2 = exp(-rrij*rrij);
+            erfc2 = erfc(rrij);
+            prefactor2 = -qqrd2e*qtmp*q[j]/r;
+            forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2);
+          }
+        } else forcelj = 0.0;
+
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq)
+            ecoul = prefactor*erfc1;
+          else {
+            table = etable[itable] + fraction*detable[itable];
+            ecoul = qtmp*q[j] * table;
+          }
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+        } else ecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          ecoul += prefactor2*erfc2*factor_coul;
+          evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+              offset[itype][jtype];
+        } else evdwl = 0.0;
+
+        // Truncation, see Yaff Switch33
+        if (truncw>0) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            if (r>cut_lj[itype][jtype]-truncw) {
+              trx = (cut_lj[itype][jtype]-r)*truncwi;
+              tr = trx*trx*(3.0-2.0*trx);
+              ftr = 6.0*trx*(1.0-trx)*r*truncwi;    
+              forcelj = forcelj*tr + evdwl*ftr;
+              evdwl *= tr;
+            }
+          }
+        }
+
+        fpair = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
+        evdwl *= factor_lj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::settings(int narg, char **arg)
+{
+ if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+  cut_lj_global = force->numeric(FLERR,arg[0]);
+  if (narg == 2) {
+    cut_coul = cut_lj_global;
+    truncw = force->numeric(FLERR,arg[1]);
+  }
+  else {
+    cut_coul = force->numeric(FLERR,arg[1]);
+    truncw = force->numeric(FLERR,arg[2]);
+  }
+  if (truncw>0.0) truncwi = 1.0/truncw;
+  else truncwi = 0.0;
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double gamma_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      gamma[i][j] = gamma_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/switch3/coulgauss/long requires atom attribute q");
+
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  int respa = 0;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+
+  // setup force tables
+
+  if (ncoultablebits) init_tables(cut_coul,cut_respa);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJSwitch3CoulGaussLong::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0;
+  else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
+  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
+    // Truncation is active, so offset is zero, except if truncw==0.0
+    if (truncw==0.0) {
+      double r = cut_lj[i][j];
+      double r2inv = 1.0/(r*r);
+      double r6inv = r2inv*r2inv*r2inv;
+      double r12inv = r6inv*r6inv;
+      offset[i][j] = lj3[i][j]*r12inv-lj4[i][j]*r6inv;
+    }
+    else {offset[i][j] = 0.0;}
+  } else offset[i][j] = 0.0;
+
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_lj[j][i] = cut_lj[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double cg = epsilon[i][j];
+    double cg1 = cut_lj[i][j];
+    double cg3 = sigma[i][j];
+    if (truncw > 0.0) {
+      double cg5 = truncw;
+      double t1 = pow(cg1, 0.2e1);
+      double t2 = t1 * cg1;
+      double t3 = t1 * t1;
+      double t4 = t3 * t2;
+      double t5 = -cg1 + cg5;
+      double t6 = t5 * t5;
+      double t8 = t6 * t6;
+      double t9 = t8 * t6 * t5;
+      double t10 = t4 * t9;
+      double t11 = log(-t5);
+      double t14 = log(cg1);
+      double t19 = pow(cg5, 0.2e1);
+      double t20 = t19 * t19;
+      double t21 = t20 * t19;
+      double t24 = pow(cg3, 0.2e1);
+      double t25 = t24 * t24;
+      double t26 = t25 * t24;
+      double t29 = t20 * cg5;
+      double t35 = t3 * t3;
+      double t41 = t19 * cg5;
+      double t58 = t21 * t3 * t1 - t21 * t26 / 0.84e2 - 0.6e1 * t29 * t4 + t29 * cg1 * t26 / 0.18e2 + 0.15e2 * t20 * t35 - t20 * t1 * t26 / 0.9e1 - 0.20e2 * t41 * t35 * cg1 + t41 * t2 * t26 / 0.9e1 + 0.15e2 * t19 * t35 * t1 - t19 * t3 * t26 / 0.18e2 - 0.6e1 * t35 * t2 * cg5 + t35 * t3;
+      double t71 = -0.4e1 * cg * (0.2e1 * t10 * t11 - 0.2e1 * t10 * t14 + (cg5 - 0.2e1 * cg1) * t58 * cg5) * t26 / t4 / t41 / t9;
+      etail_ij = 2.0*MY_PI*all[0]*all[1]*t71;
+      ptail_ij = 2.0*MY_PI*all[0]*all[1]*t71;
+    }
+    else {
+      double t1 = pow(cg3, 0.2e1);
+      double t2 = t1 * t1;
+      double t3 = t2 * t1;
+      double t5 = pow(cg1, 0.2e1);
+      double t6 = t5 * t5;
+      double t10 = t6 * t6;
+      double t16 = -0.4e1 / 0.9e1 * t3 * cg * (0.3e1 * t6 * t5 - t3) / t10 / cg1;
+      t1 = pow(cg3, 0.2e1);
+      t2 = t1 * t1;
+      t3 = t2 * t1;
+      t5 = pow(cg1, 0.2e1);
+      t6 = t5 * t5;
+      double t11 = t6 * t6;
+      double t17 = 0.8e1 / 0.3e1 * t3 * cg * (0.3e1 * t6 * t5 - 0.2e1 * t3) / t11 / cg1;
+      etail_ij = 2.0*MY_PI*all[0]*all[1]*t16;
+      ptail_ij = -2.0/3.0*MY_PI*all[0]*all[1]*t17;
+    }
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&gamma[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&truncw,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+  fwrite(&ncoultablebits,sizeof(int),1,fp);
+  fwrite(&tabinner,sizeof(double),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&truncw,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+    fread(&ncoultablebits,sizeof(int),1,fp);
+    fread(&tabinner,sizeof(double),1,fp);
+  }
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&truncw,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
+  MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],gamma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJSwitch3CoulGaussLong::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],gamma[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
+                                 double rsq,
+                                 double factor_coul, double factor_lj,
+                                 double &fforce)
+{
+  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2;
+  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj;
+  double expb, ecoul, evdwl, trx, tr, ftr;
+
+  int itable;
+
+  r2inv = 1.0/rsq;
+  if (rsq < cut_coulsq) {
+    if (!ncoultablebits || rsq <= tabinnersq) {
+      r = sqrt(rsq);
+      grij = g_ewald * r;
+      expm2 = exp(-grij*grij);
+      t = 1.0 / (1.0 + EWALD_P*grij);
+      erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+      prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
+      forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2);
+      if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+    } else {
+      union_int_float_t rsq_lookup_single;
+      rsq_lookup_single.f = rsq;
+      itable = rsq_lookup_single.i & ncoulmask;
+      itable >>= ncoulshiftbits;
+      fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable];
+      table = ftable[itable] + fraction*dftable[itable];
+      forcecoul = atom->q[i]*atom->q[j] * table;
+      if (factor_coul < 1.0) {
+        table = ctable[itable] + fraction*dctable[itable];
+        prefactor = atom->q[i]*atom->q[j] * table;
+        forcecoul -= (1.0-factor_coul)*prefactor;
+      }
+    }
+  } else forcecoul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r = sqrt(rsq);
+    r6inv = r2inv*r2inv*r2inv;
+    rrij = lj2[itype][jtype] * r;
+    if (rrij==0.0) {
+      expn2 = 0.0;
+      erfc2 = 0.0;
+    }
+    else {
+      expn2 = exp(-rrij*rrij);
+      erfc2 = erfc(rrij);
+    }
+    prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
+    forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
+    forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
+  } else forcelj = 0.0;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    if (!ncoultablebits || rsq <= tabinnersq)
+      phicoul = prefactor*erfc1;
+    else {
+      table = etable[itable] + fraction*detable[itable];
+      phicoul = atom->q[i]*atom->q[j] * table;
+    }
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    ecoul += prefactor2*erfc2*factor_coul;
+    evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+        offset[itype][jtype];
+  } else evdwl = 0.0;
+
+  // Truncation, see Yaff Switch3
+  if (truncw>0) {
+    if (rsq < cut_ljsq[itype][jtype]) {
+      if (r>cut_lj[itype][jtype]-truncw) {
+        trx = (cut_lj[itype][jtype]-r)*truncwi;
+        tr = trx*trx*(3.0-2.0*trx);
+        ftr = 6.0*trx*(1.0-trx)*r*truncwi;    
+        forcelj = forcelj*tr + evdwl*ftr;
+        evdwl *= tr;
+      }
+    }
+  }
+  eng += evdwl*factor_lj;
+  fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJSwitch3CoulGaussLong::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"gamma") == 0) return (void *) gamma;
+  return NULL;
+}
diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
new file mode 100644
index 0000000000..de6bc107f7
--- /dev/null
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
@@ -0,0 +1,91 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/switch3/coulgauss/long,PairLJSwitch3CoulGaussLong)
+
+#else
+
+#ifndef LMP_PAIR_LJ_SWITCH3_COULGAUSS_LONG_H
+#define LMP_PAIR_LJ_SWITCH3_COULGAUSS_LONG_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJSwitch3CoulGaussLong : public Pair {
+
+ public:
+  PairLJSwitch3CoulGaussLong(class LAMMPS *);
+  virtual ~PairLJSwitch3CoulGaussLong();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
+
+  virtual void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global;
+  double truncw, truncwi;
+  double **cut_lj,**cut_ljsq;
+  double cut_coul,cut_coulsq;
+  double **epsilon,**sigma,**gamma;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double *cut_respa;
+  double qdist;             // TIP4P distance from O site to negative charge
+  double g_ewald;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/cut/coul/long requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+E: Pair cutoff < Respa interior cutoff
+
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+
+*/
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
new file mode 100644
index 0000000000..0d0e43a0ea
--- /dev/null
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -0,0 +1,715 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Steven Vandenbrande
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_mm3_switch3_coulgauss_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairMM3Switch3CoulGaussLong::PairMM3Switch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  respa_enable = 1;
+  writedata = 1;
+  ftable = NULL;
+  qdist = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMM3Switch3CoulGaussLong::~PairMM3Switch3CoulGaussLong()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(gamma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+  if (ftable) free_tables();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
+{
+  int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair;
+  double fraction,fraction2,table;
+  double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx;
+  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double rsq, lookup_corr;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+  union_int_float_t rsq_lookup;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  g_ewaldi = 1.0/g_ewald;
+  g_ewald2i = g_ewaldi*g_ewaldi;
+  lookup_corr = 0.0;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+ 
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+          } else {
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          // Repulsive exponential part
+          r = sqrt(rsq);
+          expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r);
+          forcelj = expb*lj1[itype][jtype]*r;
+          // Attractive r^-6 part
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj -= 6.0*lj4[itype][jtype]*r6inv;
+          // Correction for Gaussian radii
+          if (lj2[itype][jtype]==0.0) {
+            // This means a point charge is considered, so the correction is zero
+            expn2 = 0.0;
+            erfc2 = 0.0;
+            forcecoul2 = 0.0;
+          }
+          else {
+            rrij = lj2[itype][jtype]*r;
+            expn2 = exp(-rrij*rrij);
+            erfc2 = erfc(rrij);
+            prefactor2 = -qqrd2e*qtmp*q[j]/r;
+            forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2);
+          }
+        } else forcelj = 0.0;
+
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq)
+            ecoul = prefactor*erfc1;
+          else {
+            table = etable[itable] + fraction*detable[itable];
+            ecoul = qtmp*q[j] * table;
+          }
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+        } else ecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          ecoul += prefactor2*erfc2*factor_coul;
+          evdwl = expb-lj4[itype][jtype]*r6inv-offset[itype][jtype];
+        } else evdwl = 0.0;
+
+        // Truncation, see Yaff Switch3
+        if (truncw>0) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            if (r>cut_lj[itype][jtype]-truncw) {
+              trx = (cut_lj[itype][jtype]-r)*truncwi;
+              tr = trx*trx*(3.0-2.0*trx);
+              ftr = 6.0*trx*(1.0-trx)*r*truncwi;    
+              forcelj = forcelj*tr + evdwl*ftr;
+              evdwl *= tr;
+            }
+          }
+        }
+
+        fpair = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
+        evdwl *= factor_lj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::settings(int narg, char **arg)
+{
+ if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+  cut_lj_global = force->numeric(FLERR,arg[0]);
+  if (narg == 2) {
+    cut_coul = cut_lj_global;
+    truncw = force->numeric(FLERR,arg[1]);
+  }
+  else {
+    cut_coul = force->numeric(FLERR,arg[1]);
+    truncw = force->numeric(FLERR,arg[2]);
+  }
+  if (truncw>0.0) truncwi = 1.0/truncw;
+  else truncwi = 0.0;
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double gamma_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      gamma[i][j] = gamma_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style mm3/switch3/coulgauss/long requires atom attribute q");
+
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  int respa = 0;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+
+  // setup force tables
+
+  if (ncoultablebits) init_tables(cut_coul,cut_respa);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
+    sigma[i][j] = sigma[i][i] + sigma[j][j];
+    gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  lj1[i][j] = 12.0 / (sigma[i][j]);
+  if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0;
+  else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
+  lj3[i][j] = 1.84e5 * epsilon[i][j];
+  lj4[i][j] = 2.25 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
+    // Truncation is active, so offset is zero, except if truncw==0.0
+    if (truncw==0.0) {
+      double r = cut_lj[i][j];
+      double r2inv = 1.0/(r*r);
+      double r6inv = r2inv*r2inv*r2inv;
+      double expb = lj3[i][j]*exp(-lj1[i][j]*r);
+      offset[i][j] = expb-lj4[i][j]*r6inv;
+    }
+    else {offset[i][j] = 0.0;}
+  } else offset[i][j] = 0.0;
+
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_lj[j][i] = cut_lj[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double cg = epsilon[i][j];
+    double cg1 = cut_lj[i][j];
+    double cg3 = 2.0*sigma[i][j];//Mind the factor 2 here!!!
+    if (truncw > 0.0) {
+        double cg5 = truncw;
+        double t1 = pow(cg3, 0.2e1);
+        double t2 = t1 * cg3;
+        double t3 = 0.5e1 / 0.216e3 * t2;
+        double t5 = cg1 / 0.9e1;
+        double t8 = -cg1 + cg5;
+        double t14 = t8 * t8;
+        double t17 = 0.1e1 / cg3;
+        double t20 = exp(0.12e2 * t17 * cg5);
+        double t30 = pow(cg1, 0.2e1);
+        double t36 = exp(-0.12e2 * t17 * cg1);
+        double t37 = pow(cg5, 0.2e1);
+        double t39 = 0.1e1 / t37 / cg5;
+        double t43 = cg1 * t8;
+        double t44 = log(-t8);
+        double t47 = log(cg1);
+        double t54 = t1 * t1;
+        double t64 = cg * (0.6388888889e3 * ((-t3 + (0.7e1 / 0.36e2 * cg5 - t5) * t1 - 0.2e1 / 0.3e1 * t8 * (cg5 - cg1 / 0.4e1) * cg3 + cg5 * t14) * t20 + t3 + (cg5 / 0.12e2 + t5) * t1 + (cg5 + cg1 / 0.3e1) * cg1 * cg3 / 0.2e1 + t30 * cg5) * t2 * t36 * t39 - 0.225e1 * (0.2e1 * t43 * t44 - 0.2e1 * t43 * t47 + cg5 * (cg5 - 0.2e1 * cg1)) * t54 * t1 / cg1 / t8 * t39);
+        etail_ij = 2.0*MY_PI*all[0]*all[1]*t64;
+        ptail_ij = 2.0*MY_PI*all[0]*all[1]*t64;
+    }
+    else {
+        double t2 = pow(cg3, 0.2e1);
+        double t3 = t2 * t2;
+        double t7 = 0.12e2 / cg3 * cg1;
+        double t8 = exp(t7);
+        double t11 = pow(cg1, 0.2e1);
+        double t12 = t11 * t11;
+        double t17 = t11 * cg1;
+        double t21 = exp(-t7);
+        double t27 = -0.9259259259e-2 * cg3 * cg * (0.81e2 * t3 * cg3 * t8 - 0.1656000e7 * t12 * cg1 - 0.276000e6 * cg3 * t12 - 0.23000e5 * t2 * t17) * t21 / t17;
+        double t1 = pow(cg3, 0.2e1);
+        t2 = t1 * t1;
+        double t6 = 0.12e2 / cg3 * cg1;
+        t7 = exp(t6);
+        double t10 = pow(cg1, 0.2e1);
+        t11 = t10 * t10;
+        double t19 = t10 * cg1;
+        double t25 = exp(-t6);
+        double t29 = 0.5555555556e-1 * cg * (0.81e2 * t2 * t1 * t7 - 0.3312000e7 * t11 * t10 - 0.828000e6 * cg3 * t11 * cg1 - 0.138000e6 * t1 * t11 - 0.11500e5 * t19 * t1 * cg3) * t25 / t19;
+        etail_ij = 2.0*MY_PI*all[0]*all[1]*t27;
+        ptail_ij = -2.0/3.0*MY_PI*all[0]*all[1]*t29;
+    }
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&gamma[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&truncw,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+  fwrite(&ncoultablebits,sizeof(int),1,fp);
+  fwrite(&tabinner,sizeof(double),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&truncw,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+    fread(&ncoultablebits,sizeof(int),1,fp);
+    fread(&tabinner,sizeof(double),1,fp);
+  }
+  printf("Reading from restart, trunc = %f\n",truncw);
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&truncw,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
+  MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],gamma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairMM3Switch3CoulGaussLong::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],gamma[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
+                                 double rsq,
+                                 double factor_coul, double factor_lj,
+                                 double &fforce)
+{
+  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2;
+  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj;
+  double expb, ecoul, evdwl, trx, tr, ftr;
+
+  int itable;
+
+  r2inv = 1.0/rsq;
+  if (rsq < cut_coulsq) {
+    if (!ncoultablebits || rsq <= tabinnersq) {
+      r = sqrt(rsq);
+      grij = g_ewald * r;
+      expm2 = exp(-grij*grij);
+      t = 1.0 / (1.0 + EWALD_P*grij);
+      erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+      prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
+      forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2);
+      if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+    } else {
+      union_int_float_t rsq_lookup_single;
+      rsq_lookup_single.f = rsq;
+      itable = rsq_lookup_single.i & ncoulmask;
+      itable >>= ncoulshiftbits;
+      fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable];
+      table = ftable[itable] + fraction*dftable[itable];
+      forcecoul = atom->q[i]*atom->q[j] * table;
+      if (factor_coul < 1.0) {
+        table = ctable[itable] + fraction*dctable[itable];
+        prefactor = atom->q[i]*atom->q[j] * table;
+        forcecoul -= (1.0-factor_coul)*prefactor;
+      }
+    }
+  } else forcecoul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r = sqrt(rsq);
+    r6inv = r2inv*r2inv*r2inv;
+    expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r);
+    rrij = lj2[itype][jtype] * r;
+    if (rrij==0.0) {
+      expn2 = 0.0;
+      erfc2 = 0.0;
+    }
+    else {
+      expn2 = exp(-rrij*rrij);
+      erfc2 = erfc(rrij);
+    }
+    prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
+    forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
+    forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
+  } else forcelj = 0.0;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    if (!ncoultablebits || rsq <= tabinnersq)
+      phicoul = prefactor*erfc1;
+    else {
+      table = etable[itable] + fraction*detable[itable];
+      phicoul = atom->q[i]*atom->q[j] * table;
+    }
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    ecoul += prefactor2*erfc2*factor_coul;
+    evdwl = expb-lj4[itype][jtype]*r6inv-offset[itype][jtype];
+  } else evdwl = 0.0;
+
+  // Truncation, see Yaff Switch3
+  if (truncw>0) {
+    if (rsq < cut_ljsq[itype][jtype]) {
+      if (r>cut_lj[itype][jtype]-truncw) {
+        trx = (cut_lj[itype][jtype]-r)*truncwi;
+        tr = trx*trx*(3.0-2.0*trx);
+        ftr = 6.0*trx*(1.0-trx)*r*truncwi;    
+        forcelj = forcelj*tr + evdwl*ftr;
+        evdwl *= tr;
+      }
+    }
+  }
+  eng += evdwl*factor_lj;
+  fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairMM3Switch3CoulGaussLong::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"gamma") == 0) return (void *) gamma;
+  return NULL;
+}
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h
new file mode 100644
index 0000000000..76016c40de
--- /dev/null
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h
@@ -0,0 +1,91 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(mm3/switch3/coulgauss/long,PairMM3Switch3CoulGaussLong)
+
+#else
+
+#ifndef LMP_PAIR_MM3_SWITCH3_COULGAUSS_LONG_H
+#define LMP_PAIR_MM3_SWITCH3_COULGAUSS_LONG_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMM3Switch3CoulGaussLong : public Pair {
+
+ public:
+  PairMM3Switch3CoulGaussLong(class LAMMPS *);
+  virtual ~PairMM3Switch3CoulGaussLong();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
+
+  virtual void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global;
+  double truncw, truncwi;
+  double **cut_lj,**cut_ljsq;
+  double cut_coul,cut_coulsq;
+  double **epsilon,**sigma,**gamma;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double *cut_respa;
+  double qdist;             // TIP4P distance from O site to negative charge
+  double g_ewald;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/cut/coul/long requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+E: Pair cutoff < Respa interior cutoff
+
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+
+*/

From 60b137f241a4553988f37737e2e13ea7f421bc90 Mon Sep 17 00:00:00 2001
From: Steven Vandenbrande <Steven.Vandenbrande@UGent.be>
Date: Wed, 16 Jan 2019 17:14:56 +0100
Subject: [PATCH 188/405] Add examples for the USER-YAFF package

---
 examples/USER/yaff/README              |    7 +
 examples/USER/yaff/mil53al/lammps.data | 1545 +++++++++
 examples/USER/yaff/mil53al/lammps.in   |   42 +
 examples/USER/yaff/mof5/lammps.data    | 4315 ++++++++++++++++++++++++
 examples/USER/yaff/mof5/lammps.in      |   42 +
 5 files changed, 5951 insertions(+)
 create mode 100644 examples/USER/yaff/README
 create mode 100644 examples/USER/yaff/mil53al/lammps.data
 create mode 100644 examples/USER/yaff/mil53al/lammps.in
 create mode 100644 examples/USER/yaff/mof5/lammps.data
 create mode 100644 examples/USER/yaff/mof5/lammps.in

diff --git a/examples/USER/yaff/README b/examples/USER/yaff/README
new file mode 100644
index 0000000000..af43a61e08
--- /dev/null
+++ b/examples/USER/yaff/README
@@ -0,0 +1,7 @@
+mof5:
+    NPT simulation of MOF5 using a QuickFF force field
+
+mil53al:
+    NPT simulation of MIL-53(Al) using a QuickFF force field.
+    If the pressure is high enough (for instance 2000 atm),
+    a phase transition from large pore to narrow pore is observed
diff --git a/examples/USER/yaff/mil53al/lammps.data b/examples/USER/yaff/mil53al/lammps.data
new file mode 100644
index 0000000000..7b73c99357
--- /dev/null
+++ b/examples/USER/yaff/mil53al/lammps.data
@@ -0,0 +1,1545 @@
+Generated by yaff2lammps
+
+                 152 atoms
+                 184 bonds
+                 736 angles 
+                 288 dihedrals
+                  64 impropers
+
+                   8 atom types
+                   8 bond types
+                  34 angle types
+                   9 dihedral types
+                   3 improper types
+
+    0.0000000000000000000000000000000000    13.3259954452999984653160936431959271 xlo xhi
+    0.0000000000000000000000000000000000    17.0769005354000000806991010904312134 ylo yhi
+    0.0000000000000000000000000000000000    12.5451650575000002163505996577441692 zlo zhi
+    0.2406519637999999794431005284423009    -0.0003290864999999999263892436207612     0.0000597691999999999968857904153463 xy xz yz
+
+Masses
+
+    1     15.99940000 #            O_HY
+    2     15.99940000 #            O_CA
+    3      1.00794000 #            H_HY
+    4      1.00794000 #            H_PH
+    5     26.98153860 #              AL
+    6     12.01070000 #            C_PH
+    7     12.01070000 #            C_PC
+    8     12.01070000 #            C_CA
+
+Bond Coeffs
+
+       1    567.89714613      0.99006574
+       2    149.93642745      1.86984652
+       3    111.04240192      1.91161348
+       4    389.90538840      1.09141352
+       5    491.67603879      1.38895490
+       6    451.37211172      1.40304450
+       7    668.04674737      1.27972749
+       8    320.55756064      1.49110450
+
+Angle Coeffs
+
+       1     cosine/periodic     2.83639133     1     4
+       2               cross      6.00819953     13.51503788     20.21646410      1.85789452      0.98840688    111.64709450
+       3               cross      6.00819953     20.21646410     13.51503788      0.98840688      1.85789452    111.64709450
+       4               cross     44.73850113     10.65965583     10.65965583      1.85789452      1.85789452    128.05371526
+       5               cross     79.26686011     18.67531488     42.84377495      1.90495331      1.27905582    132.82471928
+       6               cross     79.26686011     42.84377495     18.67531488      1.27905582      1.90495331    132.82471928
+       7               cross     -6.85938357      0.00000000      0.00000000      1.85789452      1.85789452      0.00000000
+       8               cross     20.15880651     47.33122583     34.90884408      1.90495331      1.85789452     89.96038503
+       9               cross     20.15880651     34.90884408     47.33122583      1.85789452      1.90495331     89.96038503
+      10               cross     26.34746514      0.00000000      0.00000000      1.90495331      1.90495331      0.00000000
+      11               cross     29.49811022     32.88373608     17.10597622      1.09150478      1.40308083    119.48992692
+      12               cross     29.49811022     17.10597622     32.88373608      1.40308083      1.09150478    119.48992692
+      13               cross    130.12394367      9.80817840     18.96121618      1.40308083      1.38855980    120.04435536
+      14               cross    130.12394367     18.96121618      9.80817840      1.38855980      1.40308083    120.04435536
+      15               cross     26.93982909     21.36148219     26.91818347      1.38855980      1.09150478    120.51713090
+      16               cross     26.93982909     26.91818347     21.36148219      1.09150478      1.38855980    120.51713090
+      17               cross     69.39565871     31.02625485     12.91121121      1.49380304      1.40308083    120.04236743
+      18               cross     69.39565871     12.91121121     31.02625485      1.40308083      1.49380304    120.04236743
+      19               cross    132.39591455      8.36520076      8.36520076      1.40308083      1.40308083    119.90683966
+      20               cross    101.87765421    105.70691653     47.75221042      1.27905582      1.49380304    117.59476167
+      21               cross    101.87765421     47.75221042    105.70691653      1.49380304      1.27905582    117.59476167
+      22               cross    183.45287073     91.94550669     91.94550669      1.27905582      1.27905582    124.82435184
+      23            harmonic     16.58040240    109.62517017
+      24            harmonic     17.35339453    114.44875517
+      25            harmonic     17.77569321    132.30806010
+      26            harmonic     31.05808424     89.91290461
+      27            harmonic     35.90327756    119.61990442
+      28            harmonic     65.78425626    120.00645318
+      29            harmonic     31.59874504    120.45871258
+      30            harmonic     43.33676649    120.04493381
+      31            harmonic     62.87326877    119.94842490
+      32            harmonic     75.47920221    117.59298491
+      33            harmonic     76.76979213    124.86144100
+      34      cosine/squared  1689.15160421    180.00000000
+
+Dihedral Coeffs
+
+       1    1      3.73165017     2   -180.00000000
+       2    1      2.24530337     2   -180.00000000
+       3    1      4.66917332     2   -180.00000000
+       4    1      3.98899930     2   -180.00000000
+       5    1      3.29635668     2   -180.00000000
+       6    1      1.54619053     2   -180.00000000
+       7    1      3.86252462     2   -180.00000000
+       8    1      2.05124797     2   -180.00000000
+       9    1      2.35456853     2   -180.00000000
+
+Improper Coeffs
+
+       1      9.10278571      0.00000000
+       2    167.11786187      0.00000000
+       3     18.17859622      0.00000000
+
+Pair Coeffs
+
+    1       0.059000000000       1.820000000000       1.132500000000 #            O_HY
+    2       0.059000000000       1.820000000000       1.132500000000 #            O_CA
+    3       0.016000000000       1.600000000000       0.730800000000 #            H_HY
+    4       0.020000000000       1.620000000000       0.730800000000 #            H_PH
+    5       0.116000000000       2.360000000000       1.674200000000 #              AL
+    6       0.056000000000       1.940000000000       1.170300000000 #            C_PH
+    7       0.056000000000       1.940000000000       1.170300000000 #            C_PC
+    8       0.056000000000       1.940000000000       1.170300000000 #            C_CA
+
+Atoms
+
+    1   1   1    -1.2098756939999999460155777342151850     6.7153870720493431534237060986924917     4.2828041318282634719594170746859163     8.5866133816897338704166031675413251
+    2   1   1    -1.2098756939999999460155777342151850    13.3783843949194771738575582276098430     4.2828041318282634719594170746859163     8.5866133816897338704166031675413251
+    3   1   1    -1.2098756939999999460155777342151850     3.5035237129981489090368995675817132    12.8223120918310673488349493709392846     2.3141018836642901490563417610246688
+    4   1   1    -1.2098756939999999460155777342151850    10.1665216355380785273609944852069020    12.8223120918310673488349493709392846     2.3141018836642901490563417610246688
+    5   1   1    -1.2098756939999999460155777342151850     6.8349996196255871083735655702184886    12.8213427865959719298416530364193022     3.9586200971404887916094139654887840
+    6   1   1    -1.2098756939999999460155777342151850    13.4979977420554568823263252852484584    12.8213427865959701534848136361688375     3.9586200971404887916094139654887840
+    7   1   1    -1.2098756939999999460155777342151850     3.3839079367670850118088310409802943     4.2840038831740319125174210057593882    10.2311117738051464698401105124503374
+    8   1   1    -1.2098756939999999460155777342151850    10.0469052596372208085995225701481104     4.2840038831740310243390013056341559    10.2311117738051464698401105124503374
+    9   1   2    -0.7445643530000000120949721349461470     1.2589905770693332609511116970679723    14.0689460511913626561408818815834820     1.8089686548556627165851296012988314
+   10   1   2    -0.7445643530000000120949721349461470     7.9219883930013077488752060162369162    14.0689460511913626561408818815834820     1.8089686548556627165851296012988314
+   11   1   2    -0.7445643530000000120949721349461470     4.4707674159202488439746048243250698     5.5288543253806796684557411936111748     8.0795827217564895050827544764615595
+   12   1   2    -0.7445643530000000120949721349461470    11.1337651385702471884542319457978010     5.5288543253806796684557411936111748     8.0795827217564895050827544764615595
+   13   1   2    -0.7445643530000000120949721349461470     1.2229986327132931211991717646014877     2.7734064633669284205552685307338834    10.4955229434339933902720076730474830
+   14   1   2    -0.7445643530000000120949721349461470     7.8859965552532269583707602578215301     2.7734064633669279764660586806712672    10.4955229434339933902720076730474830
+   15   1   2    -0.7445643530000000120949721349461470     4.6742044121247552368458855198696256    11.3101997821180297876253462163731456     4.2205434978126090683758775412570685
+   16   1   2    -0.7445643530000000120949721349461470    11.3372021347747544695039323414675891    11.3101997821180297876253462163731456     4.2205434978126090683758775412570685
+   17   1   2    -0.7445643530000000120949721349461470     5.5525225224355230224659862869884819     5.7375722500320405217166808142792434    10.5597464481615510578649264061823487
+   18   1   2    -0.7445643530000000120949721349461470    12.2155206315393947136271890485659242     5.7375722500320396335382611141540110    10.5597464481615510578649264061823487
+   19   1   2    -0.7445643530000000120949721349461470     2.3407580474861306996103849087376148    14.2746180205582611222325795097276568     4.2891813575851065465371902973856777
+   20   1   2    -0.7445643530000000120949721349461470     9.0037557701361325968036908307112753    14.2746180205582593458757401094771922     4.2891813575851065465371902973856777
+   21   1   2    -0.7445643530000000120949721349461470     5.7700538186296190801272132375743240    11.5405550825335865283705061301589012     1.8195962287082991792885877657681704
+   22   1   2    -0.7445643530000000120949721349461470    12.4330511414997584296315835672430694    11.5405550825335865283705061301589012     1.8195962287082991792885877657681704
+   23   1   2    -0.7445643530000000120949721349461470     2.3187182063798501552298603201052174     3.0004106930250986629005183203844354     8.0941017932647998378570264321751893
+   24   1   2    -0.7445643530000000120949721349461470     8.9817157424659139763889470486901700     3.0004106930250982188113084703218192     8.0941017932647998378570264321751893
+   25   1   2    -0.7445643530000000120949721349461470     5.6502316143841939677372465666849166     3.0020828644755410685718288732459769    10.7252833635608215701040535350330174
+   26   1   2    -0.7445643530000000120949721349461470    12.3132293370342029703579100896604359     3.0020828644755406244826190231833607    10.7252833635608215701040535350330174
+   27   1   2    -0.7445643530000000120949721349461470     2.4385834497316842828240623930469155    11.5390906922377300958260093466378748     4.4515765998441914064187585609033704
+   28   1   2    -0.7445643530000000120949721349461470     9.1015815721615513922415630077011883    11.5390906922377300958260093466378748     4.4515765998441914064187585609033704
+   29   1   2    -0.7445643530000000120949721349461470     5.6722249356407399289992099511437118    14.2759679355859336880030241445638239     1.9851114660623476737555392901413143
+   30   1   2    -0.7445643530000000120949721349461470    12.3352230580706052620598711655475199    14.2759679355859336880030241445638239     1.9851114660623476737555392901413143
+   31   1   2    -0.7445643530000000120949721349461470     2.2210375988136932257077660324284807     5.7360095476548309534337022341787815     8.2560278212604032432864187285304070
+   32   1   2    -0.7445643530000000120949721349461470     8.8840349216838294665876674116589129     5.7360095476548309534337022341787815     8.2560278212604032432864187285304070
+   33   1   2    -0.7445643530000000120949721349461470     1.3426929459297589630750735523179173    11.3116032563078015016344579635187984     2.0503536005570812683629355888115242
+   34   1   2    -0.7445643530000000120949721349461470     8.0056903754078607704514070064760745    11.3116032563078015016344579635187984     2.0503536005570812683629355888115242
+   35   1   2    -0.7445643530000000120949721349461470     4.5544349664199854643698017753195018     2.7717800127098115581247839145362377     8.3243804039794877525082483771257102
+   36   1   2    -0.7445643530000000120949721349461470    11.2174326890699891379199470975436270     2.7717800127098111140355740644736215     8.3243804039794877525082483771257102
+   37   1   2    -0.7445643530000000120949721349461470     1.1392762498379640501156018217443489     5.5307225590439976770085195312276483    10.7363410985781104756142667611129582
+   38   1   2    -0.7445643530000000120949721349461470     7.8022735727081062861998361768200994     5.5307225590439967888300998311024159    10.7363410985781104756142667611129582
+   39   1   2    -0.7445643530000000120949721349461470     4.5904838756409240829725604271516204    14.0673016329479629860088607529178262     4.4653546409977158404558394977357239
+   40   1   2    -0.7445643530000000120949721349461470    11.2534815982909286447011254495009780    14.0673016329479629860088607529178262     4.4653546409977158404558394977357239
+   41   1   3     0.5185263799999999534406924794893712     6.7033022636923433879019285086542368     4.6749920341423978342731970769818872     7.7032864563136307367585686733946204
+   42   1   3     0.5185263799999999534406924794893712    13.3662995865624836255847185384482145     4.6749920341423969460947773768566549     7.7032864563136307367585686733946204
+   43   1   3     0.5185263799999999534406924794893712     3.4911946343224471434041333850473166    13.2152028467359965446803471422754228     1.4310936932968010282252180331852287
+   44   1   3     0.5185263799999999534406924794893712    10.1541925435363875607208683504723012    13.2152028467359947683235077420249581     1.4310936932968010282252180331852287
+   45   1   3     0.5185263799999999534406924794893712     6.8226445109087379137235984671860933    13.2137951050594022461837084847502410     4.8418266265675384829592076130211353
+   46   1   3     0.5185263799999999534406924794893712    13.4856422335587406990953240892849863    13.2137951050594004698268690844997764     4.8418266265675384829592076130211353
+   47   1   3     0.5185263799999999534406924794893712     3.3718390257973132051461107039358467     4.6776567735304457329448268865235150    11.1137888972667671083627283223904669
+   48   1   3     0.5185263799999999534406924794893712    10.0348367484473133259825772256590426     4.6776567735304457329448268865235150    11.1137888972667671083627283223904669
+   49   1   4     0.1519691589999999925542084611151950     2.3150111389406484718733736372087151    15.7561391408537811997803146368823946     0.3851155792041089376276374878216302
+   50   1   4     0.1519691589999999925542084611151950     8.9780090614805825310895670554600656    15.7561391408537811997803146368823946     0.3851155792041089376276374878216302
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+   52   1   4     0.1519691589999999925542084611151950    12.1881975116705607575795511365868151     7.2122227707358943504800663504283875     6.6487285031154712555689911823719740
+   53   1   4     0.1519691589999999925542084611151950     2.1513768927132632668985934287775308     0.7793385220131339163884831577888690    11.5512885193109173798120536957867444
+   54   1   4     0.1519691589999999925542084611151950     8.8143748152531955497579474467784166     0.7793385220131333612769708452105988    11.5512885193109173798120536957867444
+   55   1   4     0.1519691589999999925542084611151950     5.6018395825408164867553750809747726     9.3122840258958383685694570885971189     5.2698941286277101170298919896595180
+   56   1   4     0.1519691589999999925542084611151950    12.2648377049706844843512953957542777     9.3122840258958365922126176883466542     5.2698941286277101170298919896595180
+   57   1   4     0.1519691589999999925542084611151950     4.6402743945654769675002171425148845     7.7570678771031307263683629571460187    11.5742489313024528030382498400285840
+   58   1   4     0.1519691589999999925542084611151950    11.3032725036693442177693214034661651     7.7570678771031298381899432570207864    11.5742489313024528030382498400285840
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+   60   1   4     0.1519691589999999925542084611151950     8.0919889992211722073989221826195717    16.2937782613533954645390622317790985     5.3045340265619520536688469292130321
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+   63   1   4     0.1519691589999999925542084611151950     1.2672446555857233008168805099558085     1.3174924965356069606059463694691658     6.6860210385656291265377149102278054
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+   74   1   4     0.1519691589999999925542084611151950     8.9335973516429838525709783425554633     9.3150495706767468817588451202027500     0.9992716491478911278178998145449441
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+  733    34     6    85     3
+  734    34     5    86     4
+  735    34     7    87     1
+  736    34     8    88     2
+
+Dihedrals
+
+    1     4   125    93    89    49
+    2     7   125    93    89   122
+    3     8    53    93    89    49
+    4     4    53    93    89   122
+    5     4    54    94    90   121
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+    7     7   126    94    90   121
+    8     4   126    94    90    50
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+   11     8    55    95    91    51
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+   15     4    56    96    92   124
+   16     8    56    96    92    52
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+   19     4   134   101    97    57
+   20     7   134   101    97   129
+   21     4   133   102    98    58
+   22     7   133   102    98   130
+   23     8    62   102    98    58
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+   27     8    63   103    99    59
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+   30     7   136   104   100   132
+   31     8    64   104   100    60
+   32     4    64   104   100   132
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+   45     7   124   112   108   128
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+   47     4    72   112   108   128
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+  257     6    39   147   131    99
+  258     6    39   147   131   119
+  259     9   132   148    20    86
+  260     9   132   148    40    84
+  261     6    20   148   132   100
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+  263     6    40   148   132   100
+  264     6    40   148   132   120
+  265     9   133   149    22    84
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+  271     9   134   150    21    83
+  272     9   134   150    34    86
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+  276     6    21   150   134   101
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+  287     6    24   152   136   116
+  288     6    24   152   136   104
+
+Impropers
+
+    1     3    89    49   122    93
+    2     3    90   121    50    94
+    3     3    91    51   123    95
+    4     3    92   124    52    96
+    5     3    93    89   125    53
+    6     3    94    90    54   126
+    7     3    95    91   127    55
+    8     3    96   128    92    56
+    9     3    97    57   129   101
+   10     3    98    58   102   130
+   11     3    99    59   131   103
+   12     3   100    60   132   104
+   13     3   101    97    61   134
+   14     3   102    98   133    62
+   15     3   103    99   135    63
+   16     3   104   100   136    64
+   17     3   105    65   109   126
+   18     3   106    66   125   110
+   19     3   107    67   127   111
+   20     3   108   128    68   112
+   21     3   109   105   121    69
+   22     3   110   106    70   122
+   23     3   111   107   123    71
+   24     3   112   124   108    72
+   25     3   113    73   133   117
+   26     3   114    74   118   134
+   27     3   115    75   135   119
+   28     3   116    76   136   120
+   29     3   117   113   130    77
+   30     3   118   129   114    78
+   31     3   119   115   131    79
+   32     3   120   116   132    80
+   33     1   121   137    90   109
+   34     1   122    89   138   110
+   35     1   123    91   139   111
+   36     1   124    92   140   112
+   37     1   125   106   141    93
+   38     1   126   105    94   142
+   39     1   127   107   143    95
+   40     1   128   108   144    96
+   41     1   129    97   145   118
+   42     1   130    98   117   146
+   43     1   131    99   147   119
+   44     1   132   100   148   120
+   45     1   133   113   149   102
+   46     1   134   114   101   150
+   47     1   135   115   151   103
+   48     1   136   116   152   104
+   49     2   137   121    10    29
+   50     2   138     9   122    30
+   51     2   139    11   123    31
+   52     2   140   124    12    32
+   53     2   141    26    13   125
+   54     2   142    25    14   126
+   55     2   143    27   127    15
+   56     2   144   128    28    16
+   57     2   145    17   129    38
+   58     2   146    18    37   130
+   59     2   147    19   131    39
+   60     2   148    20   132    40
+   61     2   149    33   133    22
+   62     2   150    34    21   134
+   63     2   151    35   135    23
+   64     2   152    36   136    24
diff --git a/examples/USER/yaff/mil53al/lammps.in b/examples/USER/yaff/mil53al/lammps.in
new file mode 100644
index 0000000000..a2b6329bbd
--- /dev/null
+++ b/examples/USER/yaff/mil53al/lammps.in
@@ -0,0 +1,42 @@
+#########################################
+#General settings
+#########################################
+units           real
+atom_style      full
+boundary        p p p
+dielectric      1
+
+#########################################
+#Force field and system specification
+#########################################
+special_bonds   lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000
+pair_style      mm3/switch3/coulgauss/long  12.0000  4.0000
+pair_modify     table 16 # Accuracy of the table used for real space electrostatics
+pair_modify     mix arithmetic
+pair_modify     tail no
+bond_style      harmonic
+angle_style     hybrid cosine/periodic cross harmonic cosine/squared
+dihedral_style  fourier
+improper_style  distharm
+box tilt large
+
+read_data       lammps.data       # Data file location
+kspace_style    pppm 0.0000001      # Ewald accuracy
+neighbor        2.0 multi
+neigh_modify    every 2 delay 4 check yes
+
+#########################################
+#Output settings
+#########################################
+thermo 100       # Provide output every n steps
+thermo_style 	custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press
+thermo_modify	line multi format float %20.12f
+
+#########################################
+#Sampling options
+#########################################
+timestep 0.5 # in femtosecond
+velocity all create 0.0 5 # initial temperature in Kelvin and random seed
+fix 1 all npt temp 300.0 300.0 100.0 tri 2000.0 2000.0 1000.0 tchain 3 mtk yes nreset 1000
+fix_modify 1 energy yes # Add thermo/barostat contributions to energy
+run 10000
diff --git a/examples/USER/yaff/mof5/lammps.data b/examples/USER/yaff/mof5/lammps.data
new file mode 100644
index 0000000000..acc6f7d3d2
--- /dev/null
+++ b/examples/USER/yaff/mof5/lammps.data
@@ -0,0 +1,4315 @@
+Generated by yaff2lammps
+
+                 424 atoms
+                 512 bonds
+                1824 angles 
+                1248 dihedrals
+                 192 impropers
+
+                   7 atom types
+                   7 bond types
+                  29 angle types
+                  11 dihedral types
+                   3 improper types
+
+    0.0000000000000000000000000000000000    26.4070248643267468935391661943867803 xlo xhi
+    0.0000000000000000000000000000000000    26.4070252891212220447414438240230083 ylo yhi
+    0.0000000000000000000000000000000000    26.4070257154843517355402582325041294 zlo zhi
+   -0.0000000007111492372846892652846758    -0.0000000000659408828932501509572980    -0.0000000000464737531820980317620204 xy xz yz
+
+Masses
+
+    1     65.40900000 #              Zn
+    2     15.99940000 #            O_CE
+    3     15.99940000 #            O_CA
+    4     12.01070000 #            C_CA
+    5     12.01070000 #            C_PH
+    6     12.01070000 #            C_PC
+    7      1.00794000 #            H_PH
+
+Bond Coeffs
+
+       1    682.36094515      1.27102391
+       2    499.48089314      1.38650552
+       3    328.64606795      1.49449724
+       4    465.15110963      1.39880394
+       5    406.68075027      1.08330871
+       6    107.02127303      2.03268653
+       7    113.67644184      1.98848069
+
+Angle Coeffs
+
+       1               cross    193.48062339    101.27328163    101.27328163      1.27218805      1.27218805    123.91120600
+       2               cross     90.86010618    104.60333096     43.56504880      1.27186911      1.49086906    118.21448172
+       3               cross     90.86010618     43.56504880    104.60333096      1.49086906      1.27186911    118.21448172
+       4               cross    130.81104940     12.67739461     16.17645862      1.39837427      1.38759779    120.07946149
+       5               cross    130.81104940     16.17645862     12.67739461      1.38759779      1.39837427    120.07946149
+       6               cross     11.41676921     30.63883886     25.17734414      1.08331485      1.39837427    119.52155527
+       7               cross     11.41676921     25.17734414     30.63883886      1.39837427      1.08331485    119.52155527
+       8               cross     12.44667401     28.35704887     28.27577085      1.38759779      1.08331485    120.41324047
+       9               cross     12.44667401     28.27577085     28.35704887      1.08331485      1.38759779    120.41324047
+      10               cross     75.95522848     37.17414513     10.05189907      1.49086906      1.39837427    119.94754556
+      11               cross     75.95522848     10.05189907     37.17414513      1.39837427      1.49086906    119.94754556
+      12               cross    144.65705708     -7.34407121     -7.34407121      1.39837427      1.39837427    119.90241395
+      13               cross     20.17000841      2.28355442     -7.92322284      1.98727825      2.03828701    109.42277782
+      14               cross     20.17000841     -7.92322284      2.28355442      2.03828701      1.98727825    109.42277782
+      15               cross     22.09014578     27.25520258     27.25520258      1.98727825      1.98727825    108.41474547
+      16               cross     35.09855972     13.51120456     13.51120456      2.03828701      2.03828701    110.23699695
+      17               cross     60.09401332      6.52883112      6.33031133      1.27250698      1.98727825    133.24307044
+      18               cross     60.09401332      6.33031133      6.52883112      1.98727825      1.27250698    133.24307044
+      19                 mm3     89.55892156    124.04066786
+      20                 mm3     66.99975548    120.08429731
+      21                 mm3     36.80738383    120.34964823
+      22                 mm3     78.98317285    118.11635047
+      23                 mm3     45.56202376    120.27481067
+      24                 mm3     38.05295940    119.66571944
+      25                 mm3     69.51816469    119.99726194
+      26                 mm3     10.37923783    135.02173615
+      27                 mm3      7.08946285    108.92035063
+      28                 mm3      9.10447143    107.51166462
+      29                 mm3     29.71892770    109.45766072
+
+Dihedral Coeffs
+
+       1    1      3.64767899     2   -180.00000000
+       2    1      2.35495004     2   -180.00000000
+       3    1      0.77392291     2   -180.00000000
+       4    1      4.23729765     2   -180.00000000
+       5    1      3.96491674     2   -180.00000000
+       6    1      3.27183804     2   -180.00000000
+       7    1      2.21748040     2   -180.00000000
+       8    1      5.15273943     2   -180.00000000
+       9    1      0.07197799     2   -180.00000000
+      10    1      1.18073306     2   -180.00000000
+      11    1      0.13801067     3   -180.00000000
+
+Improper Coeffs
+
+       1     27.54315214      0.30000000
+       2    196.72513766      0.20000000
+       3     21.31242806      0.10000000
+
+Pair Coeffs
+
+    1       0.276000000000       2.290000000000       2.073000000000 #              Zn
+    2       0.059000000000       1.820000000000       1.132500000000 #            O_CE
+    3       0.059000000000       1.820000000000       1.132500000000 #            O_CA
+    4       0.056000000000       1.940000000000       1.164600000000 #            C_CA
+    5       0.056000000000       1.960000000000       1.164600000000 #            C_PH
+    6       0.056000000000       1.960000000000       1.164600000000 #            C_PC
+    7       0.020000000000       1.620000000000       0.730900000000 #            H_PH
+
+Atoms
+
+    1   1   1     1.1385908011000001049950469678151421     7.7681655356393379818769062694627792     5.4353470464458997213341717724688351     5.4353481400207055429518732125870883
+    2   1   1     1.1385908011000001049950469678151421    18.6388604818900276427484641317278147    20.9716793824397242929080675821751356    20.9716786980636094028795923804864287
+    3   1   1     1.1385908011000001049950469678151421    18.6388604828091395404499053256586194    20.9716793882223804246223153313621879     5.4353481469762670030831941403448582
+    4   1   1     1.1385908011000001049950469678151421     7.7681655364778690042726339015644044     5.4353470521724522868112217111047357    20.9716787050184301222088834038004279
+    5   1   1     1.1385908011000001049950469678151421    18.6388604820358487756948306923732162     5.4353470549395410671422723680734634    20.9716787022728006206762074725702405
+    6   1   1     1.1385908011000001049950469678151421     7.7681655348670091143503668718039989    20.9716793909088075054114597151055932     5.4353481442725533057114262192044407
+    7   1   1     1.1385908011000001049950469678151421     7.7681655357115895199626720568630844    20.9716793851271745552367065101861954    20.9716787007712568424722121562808752
+    8   1   1     1.1385908011000001049950469678151421    18.6388604829732216217053064610809088     5.4353470492259390312028699554502964     5.4353481427881851217875919246580452
+    9   1   1     1.1385908011000001049950469678151421     5.4353480335349191321370199148077518     7.7681659778904474933369783684611320     5.4353473910968492788242656388320029
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+   11   1   1     1.1385908011000001049950469678151421     5.4353480418414452657316360273398459    18.6388604476287227385000733193010092    20.9716794526507896989642176777124405
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+   14   1   1     1.1385908011000001049950469678151421     5.4353480392393134223993911291472614     7.7681659787512575832124639418907464    20.9716794539569519884025794453918934
+   15   1   1     1.1385908011000001049950469678151421    20.9716779912964526033647416625171900     7.7681659763617938452284761297050864    20.9716794515814761723504489054903388
+   16   1   1     1.1385908011000001049950469678151421     5.4353480361288601940827902581077069    18.6388604485427613610681873979046941     5.4353473923970669900995744683314115
+   17   1   1     1.1385908011000001049950469678151421     5.4353473615433571808353008236736059     5.4353484119468289392784754454623908     7.7681665390863825493283911782782525
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+   20   1   1     1.1385908011000001049950469678151421     5.4353473649551853341677087882999331    20.9716780252386136851328046759590507     7.7681665379556230632829283422324806
+   21   1   1     1.1385908011000001049950469678151421     5.4353473663194220577565829444210976    20.9716780238284776771706674480810761    18.6388602975496908698005427140742540
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diff --git a/examples/USER/yaff/mof5/lammps.in b/examples/USER/yaff/mof5/lammps.in
new file mode 100644
index 0000000000..1decfd77e4
--- /dev/null
+++ b/examples/USER/yaff/mof5/lammps.in
@@ -0,0 +1,42 @@
+#########################################
+#General settings
+#########################################
+units           real
+atom_style      full
+boundary        p p p
+dielectric      1
+
+#########################################
+#Force field and system specification
+#########################################
+special_bonds   lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000
+pair_style      mm3/switch3/coulgauss/long  12.0000  4.0000
+pair_modify     table 16 # Accuracy of the table used for real space electrostatics
+pair_modify     mix arithmetic
+pair_modify     tail no
+bond_style      mm3
+angle_style     hybrid cross mm3
+dihedral_style  fourier
+improper_style  distharm
+box tilt large
+
+read_data       lammps.data       # Data file location
+kspace_style    pppm 0.0000001      # Ewald accuracy
+neighbor        2.0 multi
+neigh_modify    every 2 delay 4 check yes
+
+#########################################
+#Output settings
+#########################################
+thermo 10       # Provide output every n steps
+thermo_style 	custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press
+thermo_modify	line multi format float %20.12f
+
+#########################################
+#Sampling options
+#########################################
+timestep 0.5 # in femtosecond
+velocity all create 0.0 5 # initial temperature in Kelvin and random seed
+fix 1 all npt temp 300.0 300.0 100.0 tri 1.0 1.0 1000.0 tchain 3 mtk yes nreset 1000
+fix_modify 1 energy yes # Add thermo/barostat contributions to energy
+run 100

From 874e4fdafc85ed995f6cd6c280f6d2ab4f879681 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Tue, 22 Jan 2019 13:05:15 +0000
Subject: [PATCH 189/405] Corrected required input angular velocity -> momentum

---
 doc/src/PDF/USER-CGDNA.pdf | Bin 4230403 -> 4230705 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf
index 843bba00d5c5a707577d07dda1929ba4c8a07987..7fcf3660156a903ec1ea7ec984ef4f8b11c73bbe 100644
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JDrhR={2%;TV9x*m


From ca31147d00e2e5d2772487e64be39891ea587c97 Mon Sep 17 00:00:00 2001
From: Steven Vandenbrande <Steven.Vandenbrande@UGent.be>
Date: Tue, 22 Jan 2019 14:58:38 +0100
Subject: [PATCH 190/405] Fix USER-YAFF documentation issues

---
 doc/src/Eqs/angle_cross.jpg                 | Bin 34385 -> 7977 bytes
 doc/src/Eqs/angle_mm3.jpg                   | Bin 37979 -> 9222 bytes
 doc/src/Eqs/bond_mm3.jpg                    | Bin 22904 -> 5814 bytes
 doc/src/Eqs/improper_distharm.jpg           | Bin 8315 -> 2139 bytes
 doc/src/Eqs/improper_sqdistharm.jpg         | Bin 8883 -> 2204 bytes
 doc/src/Eqs/pair_coulgauss.jpg              | Bin 17006 -> 4642 bytes
 doc/src/Eqs/pair_lj_switch3.jpg             | Bin 20362 -> 3660 bytes
 doc/src/Eqs/pair_mm3_switch3.jpg            | Bin 41428 -> 11018 bytes
 doc/src/Eqs/pair_switch3.jpg                | Bin 26047 -> 6753 bytes
 doc/src/bond_mm3.txt                        |   6 +++---
 doc/src/lammps.book                         |   3 +++
 doc/src/pair_lj_switch3_coulgauss.txt       |   2 +-
 doc/utils/sphinx-config/false_positives.txt |   9 +++++++++
 13 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/doc/src/Eqs/angle_cross.jpg b/doc/src/Eqs/angle_cross.jpg
index 3a5522382b82e6ff1c5869f4404a1be6e93940c7..b0f3fcf83ac2621807c7ae58772bfbddd1d94824 100644
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diff --git a/doc/src/bond_mm3.txt b/doc/src/bond_mm3.txt
index bfc802036e..c3d0e39f52 100644
--- a/doc/src/bond_mm3.txt
+++ b/doc/src/bond_mm3.txt
@@ -26,7 +26,7 @@ as defined in "(Allinger)"_#mm3-allinger1989
 
 where r0 is the equilibrium value of the bond, and K is a
 prefactor. The anharmonic prefactors have units angstrom^(-n):
--2.55 angstrom^(-1) and (7/12)2.55$2 angstrom^(-2). The code takes
+-2.55 angstrom^(-1) and (7/12)2.55^2 angstrom^(-2). The code takes
 care of the necessary unit conversion for these factors internally.
 Note that the MM3 papers contains an error in Eq (1):
 (7/12)2.55 should be replaced with (7/12)2.55^2
@@ -54,5 +54,5 @@ page for more info.
 :line
 
 :link(mm3-allinger1989)
-[(Allinger)] Allinger, Yuh, Lii, JACS, 111,94, 8551-8566
-(1990),
+[(Allinger)] Allinger, Yuh, Lii, JACS, 111(23), 8551-8566
+(1989),
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 73b2723dc3..5ae3456ad4 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -596,6 +596,7 @@ pair_lj_long.html
 pair_lj_smooth.html
 pair_lj_smooth_linear.html
 pair_lj_soft.html
+pair_lj_switch3_coulgauss.html
 pair_lubricate.html
 pair_lubricateU.html
 pair_mdf.html
@@ -605,6 +606,7 @@ pair_meam_sw_spline.html
 pair_meso.html
 pair_mgpt.html
 pair_mie.html
+pair_mm3_switch3_coulgauss.html
 pair_momb.html
 pair_morse.html
 pair_multi_lucy.html
@@ -668,6 +670,7 @@ bond_harmonic_shift.html
 bond_harmonic_shift_cut.html
 bond_hybrid.html
 bond_morse.html
+bond_mm3.html
 bond_none.html
 bond_nonlinear.html
 bond_oxdna.html
diff --git a/doc/src/pair_lj_switch3_coulgauss.txt b/doc/src/pair_lj_switch3_coulgauss.txt
index b13b78a744..1277cff9aa 100644
--- a/doc/src/pair_lj_switch3_coulgauss.txt
+++ b/doc/src/pair_lj_switch3_coulgauss.txt
@@ -30,7 +30,7 @@ pair_coeff 1  0.2 2.5 1.2 :pre
 [Description:]
 
 The {lj/switch3/coulgauss} style evaluates the LJ
-vdW potentia
+vdW potential
 
 :c,image(Eqs/pair_lj_switch3.jpg)
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 5c44bf8afa..8807b2d680 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -60,6 +60,7 @@ Alejandre
 alessandro
 Alessandro
 aliceblue
+Allinger
 allocaters
 allosws
 AlO
@@ -410,6 +411,7 @@ cossq
 costheta
 Couette
 coul
+coulgauss
 coulombic
 Coulombic
 Coulombics
@@ -566,6 +568,7 @@ discretized
 disp
 dissipative
 Dissipative
+distharm
 dl
 dlambda
 DLAMMPS
@@ -2493,6 +2496,7 @@ Springer
 springgreen
 spx
 spz
+sqdistharm
 sqrt
 src
 srd
@@ -2801,6 +2805,8 @@ Valone
 valuev
 Valuev
 Vanden
+Vandenbrande
+Vanduyfhuys
 varavg
 Varshalovich
 Varshney
@@ -2958,6 +2964,8 @@ xy
 xyz
 xz
 xzhou
+YAFF
+yaff
 Yamada
 Yazdani
 Ybar
@@ -2976,6 +2984,7 @@ ys
 ysu
 yu
 Yu
+Yuh
 yukawa
 Yukawa
 Yusof

From 9caf0ce3e1dc706d600efb8764aa373d147ed313 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Jan 2019 12:17:04 -0500
Subject: [PATCH 191/405] add USER-YAFF package to build system

---
 cmake/CMakeLists.txt | 2 +-
 src/Makefile         | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2c7723ab5d..de184b347b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -178,7 +178,7 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
   USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF
   USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS
   USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
-  USER-QUIP USER-QMMM)
+  USER-QUIP USER-QMMM USER-YAFF)
 set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
 set(OTHER_PACKAGES CORESHELL QEQ)
 foreach(PKG ${DEFAULT_PACKAGES})
diff --git a/src/Makefile b/src/Makefile
index c58d5bd9eb..ee3159b588 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -63,7 +63,7 @@ PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
 	   user-mgpt user-misc user-mofff user-molfile \
 	   user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \
 	   user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \
-	   user-sdpd user-sph user-tally user-uef user-vtk
+	   user-sdpd user-sph user-tally user-uef user-vtk user-yaff
 
 PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \
 	  python voronoi \

From dd3dbfaee284b486279b51c022af61f8c9838c00 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Jan 2019 12:26:51 -0500
Subject: [PATCH 192/405] restore aphabetical order of improper styles

---
 doc/src/Commands_bond.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt
index 3b6d708863..3b79612e76 100644
--- a/doc/src/Commands_bond.txt
+++ b/doc/src/Commands_bond.txt
@@ -128,5 +128,5 @@ OPT.
 "harmonic (iko)"_improper_harmonic.html,
 "inversion/harmonic"_improper_inversion_harmonic.html,
 "ring (o)"_improper_ring.html,
-"umbrella (o)"_improper_umbrella.html,
-"sqdistharm"_improper_sqdistharm.html :tb(c=4,ea=c)
+"sqdistharm"_improper_sqdistharm.html,
+"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c)

From 54a481ef1fc8dbdcee16b72ffaaa41fc97cb9404 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Jan 2019 12:33:17 -0500
Subject: [PATCH 193/405] use correct pair style name in comment about error
 messages

---
 src/USER-YAFF/pair_lj_switch3_coulgauss_long.h  | 2 +-
 src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
index de6bc107f7..75686d55a2 100644
--- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h
@@ -75,7 +75,7 @@ E: Incorrect args for pair coefficients
 
 Self-explanatory.  Check the input script or data file.
 
-E: Pair style lj/cut/coul/long requires atom attribute q
+E: Pair style lj/switch3/coulgauss/long requires atom attribute q
 
 The atom style defined does not have this attribute.
 
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h
index 76016c40de..35ae6c7995 100644
--- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h
@@ -75,7 +75,7 @@ E: Incorrect args for pair coefficients
 
 Self-explanatory.  Check the input script or data file.
 
-E: Pair style lj/cut/coul/long requires atom attribute q
+E: Pair style mm3/switch3/coulgauss/long requires atom attribute q
 
 The atom style defined does not have this attribute.
 

From 24bede9ffff882c67fd0045c4cd3360276ca6ba0 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Tue, 22 Jan 2019 19:37:58 +0100
Subject: [PATCH 194/405] Update fix_adapt_fep.txt

---
 doc/src/fix_adapt_fep.txt | 23 ++++++++++++++++++-----
 1 file changed, 18 insertions(+), 5 deletions(-)

diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index e18a2e7771..01634d0a85 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -113,29 +113,42 @@ can be varied by this fix.  See the doc pages for individual pair
 styles and their energy formulas for the meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
+"born/coul/long, born/coul/msm"_pair_born.html: coulombic_cutoff: type global:
 "buck"_pair_buck.html: a,c: type pairs:
+"buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global:
 "buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
 "coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
 "coul/debye"_pair_coul.html: scale: type pairs:
-"coul/dsf"_pair_coul.html: coulombic_cutoff: type pairs:
-"coul/long"_pair_coul.html: scale: type pairs:
+"coul/dsf"_pair_coul.html: coulombic_cutoff: type global:
+"coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs:
+"coul/long/soft"_pair_lj_soft.html: scale, lambda, coulombic_cutoff: type pairs:
 "eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: A,B: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
-"lj/class2/coul/cut"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
+"lj/cut/coul/dsf"_pair_lj.html: cutoff: type global:
+"lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
 "lubricate"_pair_lubricate.html: mu: global:
 "mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
-"morse"_pair_morse.html: D0,R0,alpha: type pairs:
+"morse, morse/smooth/linear"_pair_morse.html: D0,R0,alpha: type pairs:
 "morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs:
 "nm/cut"_pair_nm.html: E0,R0,m,n: type pairs:
+"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: E0,R0,m,n,coulombic_cutoff: type pairs:
+"reax/c"_pair_reaxc.html: chi, eta, gamma: type global:
+"spin/dmi"_pair_spin_dmi.html: coulombic_cutoff: type global:
+"spin/exchange"_pair_spin_exchange.html: coulombic_cutoff: type global:
+"spin/magelec"_pair_spin_magelec.html: coulombic_cutoff: type global:
+"spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global:
+"table"_pair_table.html: table_cutoff: type pairs:
 "ufm"_pair_ufm.html: epsilon,sigma: type pairs:
 "soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
 

From ade023861dfdeda465e7cf6477448a942f59e842 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Tue, 22 Jan 2019 19:42:52 +0100
Subject: [PATCH 195/405] Update compute_fep.txt

---
 doc/src/compute_fep.txt | 51 +++++++++++++++++++++++++++++++----------
 1 file changed, 39 insertions(+), 12 deletions(-)

diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index 5b3a6915dd..45068121c5 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -133,19 +133,46 @@ pair styles and parameters that can be used with this compute.  See
 the doc pages for individual pair styles and their energy formulas for
 the meaning of these parameters:
 
-"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
-"coul/long/soft"_pair_lj_soft.html: lambda: type pairs:
-"lj/cut/coul/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"tip4p/long/soft"_pair_lj_soft.html: lambda: type pairs:
-"lj/charmm/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "born"_pair_born.html: a,b,c: type pairs:
-"buck"_pair_buck.html: a,c : type pairs :tb(c=3,s=:)
+"born/coul/long, born/coul/msm"_pair_born.html: coulombic_cutoff: type global:
+"buck"_pair_buck.html: a,c: type pairs:
+"buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global:
+"buck/mdf"_pair_mdf.html: a,c: type pairs:
+"coul/cut"_pair_coul.html: scale: type pairs:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/debye"_pair_coul.html: scale: type pairs:
+"coul/dsf"_pair_coul.html: coulombic_cutoff: type global:
+"coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs:
+"coul/long/soft"_pair_lj_soft.html: scale, lambda, coulombic_cutoff: type pairs:
+"eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
+"gauss"_pair_gauss.html: a: type pairs:
+"lennard/mdf"_pair_mdf.html: A,B: type pairs:
+"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
+"lj/cut/coul/dsf"_pair_lj.html: cutoff: type global:
+"lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
+"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
+"lubricate"_pair_lubricate.html: mu: global:
+"mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
+"morse, morse/smooth/linear"_pair_morse.html: D0,R0,alpha: type pairs:
+"morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs:
+"nm/cut"_pair_nm.html: E0,R0,m,n: type pairs:
+"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: E0,R0,m,n,coulombic_cutoff: type pairs:
+"reax/c"_pair_reaxc.html: chi, eta, gamma: type global:
+"spin/dmi"_pair_spin_dmi.html: coulombic_cutoff: type global:
+"spin/exchange"_pair_spin_exchange.html: coulombic_cutoff: type global:
+"spin/magelec"_pair_spin_magelec.html: coulombic_cutoff: type global:
+"spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global:
+"table"_pair_table.html: table_cutoff: type pairs:
+"ufm"_pair_ufm.html: epsilon,sigma: type pairs:
+"soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
+
 
 Note that it is easy to add new potentials and their parameters to
 this list.  All it typically takes is adding an extract() method to

From a5248090fac9656201b4ab6298d40982be981f07 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Tue, 22 Jan 2019 19:46:35 +0100
Subject: [PATCH 196/405] Update fix_adapt.txt

---
 doc/src/fix_adapt.txt | 33 ++++++++++++++++++++++++++++++---
 1 file changed, 30 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index 0ca28fb869..1ee1383ca6 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -112,17 +112,43 @@ pages for individual pair styles and their energy formulas for the
 meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
+"born/coul/long, born/coul/msm"_pair_born.html: coulombic_cutoff: type global:
 "buck"_pair_buck.html: a,c: type pairs:
+"buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global:
+"buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
 "coul/debye"_pair_coul.html: scale: type pairs:
-"coul/long"_pair_coul.html: scale: type pairs:
+"coul/dsf"_pair_coul.html: coulombic_cutoff: type global:
+"coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs:
+"coul/long/soft"_pair_lj_soft.html: scale, lambda, coulombic_cutoff: type pairs:
 "eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
+"gauss"_pair_gauss.html: a: type pairs:
+"lennard/mdf"_pair_mdf.html: A,B: type pairs:
+"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
+"lj/cut/coul/dsf"_pair_lj.html: cutoff: type global:
+"lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
 "lubricate"_pair_lubricate.html: mu: global:
-"gauss"_pair_gauss.html: a: type pairs:
-"morse"_pair_morse.html: d0,r0,alpha: type pairs:
+"mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
+"morse, morse/smooth/linear"_pair_morse.html: D0,R0,alpha: type pairs:
+"morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs:
+"nm/cut"_pair_nm.html: E0,R0,m,n: type pairs:
+"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: E0,R0,m,n,coulombic_cutoff: type pairs:
+"reax/c"_pair_reaxc.html: chi, eta, gamma: type global:
+"spin/dmi"_pair_spin_dmi.html: coulombic_cutoff: type global:
+"spin/exchange"_pair_spin_exchange.html: coulombic_cutoff: type global:
+"spin/magelec"_pair_spin_magelec.html: coulombic_cutoff: type global:
+"spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global:
+"table"_pair_table.html: table_cutoff: type pairs:
+"ufm"_pair_ufm.html: epsilon,sigma: type pairs:
 "soft"_pair_soft.html: a: type pairs:
 "kim"_pair_kim.html: PARAM_FREE_*&#58i,j,...: global :tb(c=3,s=:)
 
@@ -217,6 +243,7 @@ Currently {bond} does not support bond_style hybrid nor bond_style
 hybrid/overlay as bond styles. The only bonds that currently are
 working with fix_adapt are
 
+"gromos"_bond_gromos.html: k, r0: type bonds:
 "harmonic"_bond_harmonic.html: k,r0: type bonds :tb(c=3,s=:)
 
 :line

From 7a10ac20190f30959b36e7f14fae610fe575637b Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Tue, 22 Jan 2019 23:14:58 -0700
Subject: [PATCH 197/405] bond/react:reaction_constraints

introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
---
 doc/src/fix_bond_react.txt       | 22 +++++++++---
 src/USER-MISC/fix_bond_react.cpp | 59 ++++++++++++++++++++++++++++++--
 src/USER-MISC/fix_bond_react.h   |  4 +++
 3 files changed, 79 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 9c82e2f0ff..4eced39207 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -144,7 +144,7 @@ modified to match the post-reaction template.
 
 A bonding atom pair will be identified if several conditions are met.
 First, a pair of atoms I,J within the specified react-group-ID of type
-itype and jtype must separated by a distance between {Rmin} and
+itype and jtype must be separated by a distance between {Rmin} and
 {Rmax}. It is possible that multiple bonding atom pairs are
 identified: if the bonding atoms in the pre-reacted template are not
 1-2, 1-3, or 1-4 neighbors, the closest bonding atom partner is set as
@@ -213,9 +213,10 @@ mandatory keyword is 'equivalences' and the optional keywords are
 N {equivalences} = # of atoms N in the reaction molecule templates
 N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template
 N {deleteIDs} = # of atoms N that are specified for deletion
-N {customIDs} = # of atoms N that are specified for a custom update :pre
+N {customIDs} = # of atoms N that are specified for a custom update
+N {constraints} = # of specified reaction constraints N :pre
 
-The body of the map file contains two mandatory sections and three
+The body of the map file contains two mandatory sections and four
 optional sections. The first mandatory section begins with the keyword
 'BondingIDs' and lists the atom IDs of the bonding atom pair in the
 pre-reacted molecule template. The second mandatory section begins
@@ -232,7 +233,10 @@ Edges' and allows for forcing the update of a specific atom's atomic
 charge. The first column is the ID of an atom near the edge of the
 pre-reacted molecule template, and the value of the second column is
 either 'none' or 'charges.' Further details are provided in the
-discussion of the 'update_edges' keyword.
+discussion of the 'update_edges' keyword. The fourth optional section
+begins with the keyword 'Constraints' and lists additional criteria
+that must be satisfied in order for the reaction to occur. Currently,
+there is one type of constraint available, as discussed below.
 
 A sample map file is given below:
 
@@ -265,6 +269,16 @@ Equivalences :pre
 
 :line
 
+Any number of additional constraints may be specified in the
+Constraints section of the map file. Currently there is one type of
+additional constraint, of type 'distance', whose syntax is as follows:
+
+distance {ID1} {ID2} {rmin} {rmax} :pre
+
+where 'distance' is the required keyword, {ID1} and {ID2} are
+pre-reaction atom IDs, and these two atoms must be separated by a
+distance between {rmin} and {rmax} for the reaction to occur.
+
 Once a reaction site has been successfully identified, data structures
 within LAMMPS that store bond topology are updated to reflect the
 post-reacted molecule template. All force fields with fixed bonds,
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 4b15f50d7d..b9c357f363 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -58,7 +58,8 @@ static const char cite_fix_bond_react[] =
 #define BIG 1.0e20
 #define DELTA 16
 #define MAXLINE 256
-#define MAXGUESS 20
+#define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm
+#define MAXCONARGS 5 // max # of arguments for any type of constraint
 
 // various statuses of superimpose algorithm:
 // ACCEPT: site successfully matched to pre-reacted template
@@ -168,6 +169,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(limit_duration,nreacts,"bond/react:limit_duration");
   memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag");
   memory->create(update_edges_flag,nreacts,"bond/react:update_edges_flag");
+  memory->create(nconstraints,nreacts,"bond/react:nconstraints");
+  memory->create(constraints,nreacts,MAXCONARGS,"bond/react:constraints");
   memory->create(iatomtype,nreacts,"bond/react:iatomtype");
   memory->create(jatomtype,nreacts,"bond/react:jatomtype");
   memory->create(ibonding,nreacts,"bond/react:ibonding");
@@ -185,6 +188,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     max_rxn[i] = INT_MAX;
     stabilize_steps_flag[i] = 0;
     update_edges_flag[i] = 0;
+    nconstraints[i] = 0;
     // set default limit duration to 60 timesteps
     limit_duration[i] = 60;
     reaction_count[i] = 0;
@@ -958,6 +962,7 @@ void FixBondReact::far_partner()
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
+      domain->minimum_image(delx,dely,delz); // ghost location fix
       rsq = delx*delx + dely*dely + delz*delz;
 
       if (rsq >= cutsq[rxnID][1] || rsq <= cutsq[rxnID][0]) {
@@ -1139,7 +1144,7 @@ void FixBondReact::superimpose_algorithm()
           }
         }
 
-        if (status == ACCEPT) { // reaction site found successfully!
+        if (status == ACCEPT && check_constraints()) { // reaction site found successfully!
           glove_ghostcheck();
         }
         hang_catch++;
@@ -1572,6 +1577,32 @@ void FixBondReact::ring_check()
   }
 }
 
+/* ----------------------------------------------------------------------
+evaluate constraints: return 0 if any aren't satisfied
+------------------------------------------------------------------------- */
+
+int FixBondReact::check_constraints()
+{
+  tagint atom1,atom2;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  for (int i = 0; i < nconstraints[rxnID]; i++) {
+    if (constraints[rxnID][0] == 0) { // 'distance' type
+      atom1 = atom->map(glove[(int) constraints[rxnID][1]-1][1]);
+      atom2 = atom->map(glove[(int) constraints[rxnID][2]-1][1]);
+      delx = x[atom1][0] - x[atom2][0];
+      dely = x[atom1][1] - x[atom2][1];
+      delz = x[atom1][2] - x[atom2][2];
+      domain->minimum_image(delx,dely,delz); // ghost location fix
+      rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < constraints[rxnID][3] || rsq > constraints[rxnID][4]) return 0;
+    }
+  }
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
   Get xspecials for current molecule templates
 ------------------------------------------------------------------------- */
@@ -2677,6 +2708,7 @@ void FixBondReact::read(int myrxn)
     else if (strstr(line,"equivalences")) sscanf(line,"%d",&nequivalent);
     else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom);
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
+    else if (strstr(line,"constraints")) sscanf(line,"%d",&nconstraints[myrxn]);
     else break;
   }
 
@@ -2708,6 +2740,8 @@ void FixBondReact::read(int myrxn)
       CustomEdges(line, myrxn);
     } else if (strcmp(keyword,"DeleteIDs") == 0) {
       DeleteAtoms(line, myrxn);
+    } else if (strcmp(keyword,"Constraints") == 0) {
+      Constraints(line, myrxn);
     } else error->one(FLERR,"Unknown section in superimpose file");
 
     parse_keyword(1,line,keyword);
@@ -2783,6 +2817,27 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn)
   }
 }
 
+void FixBondReact::Constraints(char *line, int myrxn)
+{
+  double tmp[MAXCONARGS];
+  int n = strlen("distance") + 1;
+  char *constraint_type = new char[n];
+  for (int i = 0; i < nconstraints[myrxn]; i++) {
+    readline(line);
+    sscanf(line,"%s",constraint_type);
+    if (strcmp(constraint_type,"distance") == 0) {
+      constraints[myrxn][0] = 0; // 0 = 'distance' ...maybe use another enum eventually
+      sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]);
+      constraints[myrxn][1] = tmp[0];
+      constraints[myrxn][2] = tmp[1];
+      constraints[myrxn][3] = tmp[2]*tmp[2]; // using square of distance
+      constraints[myrxn][4] = tmp[3]*tmp[3];
+    } else
+      error->one(FLERR,"Illegal constraint type in 'Constraints' section of map file");
+  }
+  delete [] constraint_type;
+}
+
 void FixBondReact::open(char *file)
 {
   fp = fopen(file,"r");
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index fffdfe4369..74d53b8f21 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -61,6 +61,8 @@ class FixBondReact : public Fix {
   int custom_exclude_flag;
   int *stabilize_steps_flag;
   int *update_edges_flag;
+  int *nconstraints;
+  double **constraints;
   int status;
   int *groupbits;
 
@@ -141,6 +143,7 @@ class FixBondReact : public Fix {
   void Equivalences(char *,int);
   void CustomEdges(char *,int);
   void DeleteAtoms(char *,int);
+  void Constraints(char *,int);
 
   void make_a_guess ();
   void neighbor_loop();
@@ -148,6 +151,7 @@ class FixBondReact : public Fix {
   void crosscheck_the_neighbor();
   void inner_crosscheck_loop();
   void ring_check();
+  int check_constraints();
 
   void open(char *);
   void readline(char *);

From fbee21f4950b7337f7ad4b87bbe847fa61d0357c Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Tue, 22 Jan 2019 23:22:51 -0700
Subject: [PATCH 198/405] distance constraint: clarify use case in docs

---
 doc/src/fix_bond_react.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 4eced39207..c5b07bb973 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -277,7 +277,9 @@ distance {ID1} {ID2} {rmin} {rmax} :pre
 
 where 'distance' is the required keyword, {ID1} and {ID2} are
 pre-reaction atom IDs, and these two atoms must be separated by a
-distance between {rmin} and {rmax} for the reaction to occur.
+distance between {rmin} and {rmax} for the reaction to occur. This
+constraint can be used to enforce a certain orientation between
+reacting molecules.
 
 Once a reaction site has been successfully identified, data structures
 within LAMMPS that store bond topology are updated to reflect the

From 5f3a7cbc3393da10b9c7536d93d6e6b09263fc1c Mon Sep 17 00:00:00 2001
From: Lars Pastewka <lars.pastewka@imtek.uni-freiburg.de>
Date: Wed, 23 Jan 2019 11:29:49 +0100
Subject: [PATCH 199/405] MAINT: Replaced special character with a space.

---
 src/USER-NETCDF/dump_netcdf.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp
index c095c4f44b..f297ef45eb 100644
--- a/src/USER-NETCDF/dump_netcdf.cpp
+++ b/src/USER-NETCDF/dump_netcdf.cpp
@@ -317,7 +317,7 @@ void DumpNetCDF::openfile()
           else {
             sprintf(dimstr, "vec%i", dims);
           }
-          if (dims != 1) {
+          if (dims != 1) {
             NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]),
                     dimstr );
           }

From 012d5a55bf34407ccc0226f930195f47d57c62f0 Mon Sep 17 00:00:00 2001
From: Agilio Padua <agilio.padua@gmail.com>
Date: Wed, 23 Jan 2019 12:02:23 +0000
Subject: [PATCH 200/405] Consolidated doc for soft pair styles

---
 .../{pair_lj_soft.txt => pair_fep_soft.txt}   | 38 +++++++++++++++----
 1 file changed, 30 insertions(+), 8 deletions(-)
 rename doc/src/{pair_lj_soft.txt => pair_fep_soft.txt} (86%)

diff --git a/doc/src/pair_lj_soft.txt b/doc/src/pair_fep_soft.txt
similarity index 86%
rename from doc/src/pair_lj_soft.txt
rename to doc/src/pair_fep_soft.txt
index 4e400d1c0a..df013f0c9c 100644
--- a/doc/src/pair_lj_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -16,7 +16,10 @@ pair_style lj/cut/tip4p/long/soft command :h3
 pair_style lj/cut/tip4p/long/soft/omp command :h3
 pair_style lj/charmm/coul/long/soft command :h3
 pair_style lj/charmm/coul/long/soft/omp command :h3
-pair_style coul/cut/soft command :h3
+pair_style lj/class2/soft command :h3
+pair_style lj/class2/coul/cut/soft command :h3
+pair_style lj/class2/coul/long/soft command :h3
+ pair_style coul/cut/soft command :h3
 pair_style coul/cut/soft/omp command :h3
 pair_style coul/long/soft command :h3
 pair_style coul/long/soft/omp command :h3
@@ -27,7 +30,9 @@ pair_style tip4p/long/soft/omp command :h3
 
 pair_style style args :pre
 
-style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or {lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {coul/cut/soft} or {coul/long/soft} or {tip4p/long/soft}
+style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or
+{lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {lj/class2/soft} or {lj/class2/coul/cut/soft} or {lj/class2/coul/long/soft} or {coul/cut/soft} or
+{coul/long/soft} or {tip4p/long/soft} 
 args = list of arguments for a particular style :ul
   {lj/cut/soft} args = n alpha_lj cutoff
     n, alpha_LJ = parameters of soft-core potential
@@ -51,6 +56,17 @@ args = list of arguments for a particular style :ul
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args)
     cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args)
+  {lj/class2/soft} args = n alpha_lj cutoff
+    n, alpha_LJ = parameters of soft-core potential
+    cutoff = global cutoff for Lennard-Jones interactions (distance units)
+  {lj/class2/coul/cut/soft} args = n alpha_LJ alpha_C cutoff (cutoff2)
+    n, alpha_LJ, alpha_C = parameters of soft-core potential
+    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  {lj/class2/coul/long/soft} args = n alpha_LJ alpha_C cutoff (cutoff2)
+    n, alpha_LJ, alpha_C = parameters of soft-core potential
+    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
   {coul/cut/soft} args = n alpha_C cutoff
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
@@ -103,10 +119,13 @@ pair_coeff 1 1 1.0 9.5 :pre
 
 [Description:]
 
-The {lj/cut/soft} style and sub-styles compute the 12/6 Lennard-Jones
-and Coulomb potential modified by a soft core, in order to avoid
-singularities during free energy calculations when sites are created
-or annihilated "(Beutler)"_#Beutler,
+The {lj/cut/soft} style and sub-styles compute the 12/6 or 9/6 Lennard-Jones and
+Coulomb potentials modified by a soft core, in order to avoid singularities
+during free energy calculations when sites are created or annihilated
+"(Beutler)"_#Beutler. These pair styles are suited for "alchemical" free energy
+calculations using the "fix adapt/fep"_fix_adapt_fep.html and "compute
+fep"_compute_fep.html commands.  For example, the 12-6 Lennard-Jones modified
+with a soft core has functional form
 
 :c,image(Eqs/pair_lj_soft.jpg)
 
@@ -131,7 +150,7 @@ The parameters n, alpha_LJ and alpha_C are set in the
 "pair_style"_pair_style.html command, before the cutoffs.  Usual
 choices for the exponent are n = 2 or n = 1. For the remaining
 coefficients alpha_LJ = 0.5 and alpha_C = 10 Angstrom^2 are
-appropriate choices. Plots of the LJ and Coulomb terms are shown
+appropriate choices. Plots of the 12/6 LJ and Coulomb terms are shown
 below, for lambda ranging from 1 to 0 every 0.1.
 
 :image(JPG/lj_soft.jpg),image(JPG/coul_soft.jpg)
@@ -179,6 +198,9 @@ before the optional eps14 and sigma14). The parameters n,
 alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html
 command, before the cutoffs.
 
+Style {lj/class2/soft} implements a soft-core version of the 9/6 potential used
+in the COMPASS class2 force field. 
+
 The {coul/cut/soft}, {coul/long/soft} and {tip4p/long/soft} sub-styles
 are designed to be combined with other pair potentials via the
 "pair_style hybrid/overlay"_pair_hybrid.html command.  This is because
@@ -259,7 +281,7 @@ similar sub-style can be used via the
 :line
 
 All of the plain {soft} pair styles are part of the USER-FEP package.
-The {long} styles also requires the KSPACE package to be installed.
+The {long} styles also require the KSPACE package to be installed.
 They are only enabled if LAMMPS was built with those packages.  See
 the "Build package"_Build_package.html doc page for more info.
 

From 0bfb34389b6e91641f0dbf744095921c8cd9d131 Mon Sep 17 00:00:00 2001
From: Agilio Padua <agilio.padua@gmail.com>
Date: Wed, 23 Jan 2019 20:56:54 +0100
Subject: [PATCH 201/405] Consolidated doc of soft-core pair styles

---
 doc/src/compute_fep.txt   |  43 +++++---
 doc/src/fix_adapt_fep.txt |  35 +++++--
 doc/src/pair_class2.txt   |  10 +-
 doc/src/pair_fep_soft.txt | 214 ++++++++++++++++++++++++--------------
 doc/src/pair_lj.txt       |   8 ++
 doc/src/pair_lj_long.txt  |   8 ++
 doc/src/pair_morse.txt    |  38 ++-----
 7 files changed, 221 insertions(+), 135 deletions(-)

diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index 5b3a6915dd..772b464d18 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -128,24 +128,39 @@ commands to be changed, if the pair style supports it.
 
 The {pstyle} argument is the name of the pair style. For example,
 {pstyle} could be specified as "lj/cut".  The {pparam} argument is the
-name of the parameter to change.  This is a (non-exclusive) list of
+name of the parameter to change.  This is a list of
 pair styles and parameters that can be used with this compute.  See
 the doc pages for individual pair styles and their energy formulas for
 the meaning of these parameters:
 
-"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
-"coul/long/soft"_pair_lj_soft.html: lambda: type pairs:
-"lj/cut/coul/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
-"tip4p/long/soft"_pair_lj_soft.html: lambda: type pairs:
-"lj/charmm/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "born"_pair_born.html: a,b,c: type pairs:
-"buck"_pair_buck.html: a,c : type pairs :tb(c=3,s=:)
+"buck"_pair_buck.html: a,c: type pairs:
+"buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
+"coul/cut"_pair_coul.html: scale: type pairs:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/long, coul/msm"_pair_coul.html: scale: type pairs:
+"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"eam"_pair_eam.html: scale: type pairs:
+"gauss"_pair_gauss.html: a: type pairs:
+"lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
+"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
+"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
+"mie/cut"_pair_mie.html: epsilon,sigma,gamR,gamA: type pairs:
+"morse, morse/smooth/linear"_pair_morse.html: d0,r0,alpha: type pairs:
+"morse/soft"_pair_morse.html: d0,r0,alpha,lambda: type pairs:
+"nm/cut"_pair_nm.html: e0,r0,nn,mm: type pairs:
+"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: e0,r0,nn,mm: type pairs:
+"ufm"_pair_ufm.html: epsilon,sigma,scale: type pairs:
+"soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
 
 Note that it is easy to add new potentials and their parameters to
 this list.  All it typically takes is adding an extract() method to
@@ -236,7 +251,7 @@ package"_Build_package.html doc page for more info.
 [Related commands:]
 
 "fix adapt/fep"_fix_adapt_fep.html, "fix ave/time"_fix_ave_time.html,
-"pair_style lj/soft/coul/soft"_pair_lj_soft.html
+"pair_fep_soft"_pair_fep_soft.html
 
 [Default:]
 
diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 7e30a1d29d..21cf089a9f 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -114,24 +114,37 @@ styles and their energy formulas for the meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
 "buck"_pair_buck.html: a,c: type pairs:
+"buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/debye"_pair_coul.html: scale: type pairs:
-"coul/long"_pair_coul.html: scale: type pairs:
-"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
-"lubricate"_pair_lubricate.html: mu: global:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/long, coul/msm"_pair_coul.html: scale: type pairs:
+"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
+"lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
+"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
+"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
+"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
+"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
+"mie/cut"_pair_mie.html: epsilon,sigma,gamR,gamA: type pairs:
+"morse, morse/smooth/linear"_pair_morse.html: d0,r0,alpha: type pairs:
+"morse/soft"_pair_morse.html: d0,r0,alpha,lambda: type pairs:
+"nm/cut"_pair_nm.html: e0,r0,nn,mm: type pairs:
+"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: e0,r0,nn,mm: type pairs:
+"ufm"_pair_ufm.html: epsilon,sigma,scale: type pairs:
 "soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
 
 NOTE: It is easy to add new potentials and their parameters to this
 list.  All it typically takes is adding an extract() method to the
 pair_*.cpp file associated with the potential.
 
-Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html.
-Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for "pair_style soft"_pair_soft.html.
-
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
 potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
@@ -253,7 +266,7 @@ minimization"_minimize.html.
 [Related commands:]
 
 "compute fep"_compute_fep.html, "fix adapt"_fix_adapt.html, "compute
-ti"_compute_ti.html
+ti"_compute_ti.html, "pair_fep_soft"_pair_fep_soft.html
 
 [Default:]
 
diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt
index 5fc42e78f9..8d4aa48602 100644
--- a/doc/src/pair_class2.txt
+++ b/doc/src/pair_class2.txt
@@ -99,6 +99,14 @@ cutoff distance.
 
 :line
 
+A version of these styles with a soft core, {lj/cut/soft}, suitable for use in
+free energy calculations, is part of the USER-FEP package and is documented with
+the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is
+only available if LAMMPS was built with that package. See the "Build
+package"_Build_package.html doc page for more info.
+
+:line
+
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
@@ -159,7 +167,7 @@ package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html
+"pair_coeff"_pair_coeff.html, "pair_fep_soft"_pair_fep_soft.html
 
 [Default:] none
 
diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt
index df013f0c9c..864aebdedd 100644
--- a/doc/src/pair_fep_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -25,14 +25,12 @@ pair_style coul/long/soft command :h3
 pair_style coul/long/soft/omp command :h3
 pair_style tip4p/long/soft command :h3
 pair_style tip4p/long/soft/omp command :h3
-
+pair_style morse/soft command :h3
 [Syntax:]
 
 pair_style style args :pre
 
-style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or
-{lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {lj/class2/soft} or {lj/class2/coul/cut/soft} or {lj/class2/coul/long/soft} or {coul/cut/soft} or
-{coul/long/soft} or {tip4p/long/soft} 
+style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or {lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {lj/class2/soft} or {lj/class2/coul/cut/soft} or {lj/class2/coul/long/soft} or {coul/cut/soft} or {coul/long/soft} or {tip4p/long/soft} or {morse/soft}
 args = list of arguments for a particular style :ul
   {lj/cut/soft} args = n alpha_lj cutoff
     n, alpha_LJ = parameters of soft-core potential
@@ -79,6 +77,10 @@ args = list of arguments for a particular style :ul
     qdist = distance from O atom to massless charge (distance units)
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
+  {morse/soft} args = n lf cutoff
+    n = soft-core parameter
+    lf = transformation range is lf < lambda < 1
+    cutoff = global cutoff for Morse interactions (distance units)
 :pre
 
 [Examples:]
@@ -109,6 +111,12 @@ pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0
 pair_coeff * * 0.28 3.1 1.0
 pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1 :pre
 
+pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5
+pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5 9.5
+pair_coeff * * 0.28 3.1 1.0
+pair_coeff 1 1 0.28 3.1 0.0 10.0
+pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 :pre
+
 pair_style coul/long/soft 1.0 10.0 9.5
 pair_coeff * * 1.0
 pair_coeff 1 1 1.0 9.5 :pre
@@ -117,20 +125,31 @@ pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
 pair_coeff * * 1.0
 pair_coeff 1 1 1.0 9.5 :pre
 
+pair_style morse/soft 4 0.9 10.0
+pair_coeff * * 100.0 2.0 1.5 1.0
+pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 :pre
+
 [Description:]
 
-The {lj/cut/soft} style and sub-styles compute the 12/6 or 9/6 Lennard-Jones and
-Coulomb potentials modified by a soft core, in order to avoid singularities
-during free energy calculations when sites are created or annihilated
-"(Beutler)"_#Beutler. These pair styles are suited for "alchemical" free energy
-calculations using the "fix adapt/fep"_fix_adapt_fep.html and "compute
-fep"_compute_fep.html commands.  For example, the 12-6 Lennard-Jones modified
-with a soft core has functional form
+These pair styles have a soft repulsive core, tuneable by a parameter lambda,
+in order to avoid singularities during free energy calculations when sites are
+created or annihilated "(Beutler)"_#Beutler.  When lambda tends to 0 the pair
+interaction vanishes with a soft repulsive core.  When lambda tends to 1, the pair
+interaction approaches the normal, non-soft potential. These pair styles
+are suited for "alchemical" free energy calculations using the "fix
+adapt/fep"_fix_adapt_fep.html and "compute fep"_compute_fep.html commands.
+
+The {lj/cut/soft} style and related sub-styles compute the 12-6 Lennard-Jones
+and Coulomb potentials modified by a soft core, with the functional form
 
 :c,image(Eqs/pair_lj_soft.jpg)
 
-Coulomb interactions are also damped with a soft core at short
-distance,
+The {lj/class2/soft} style is a 9-6 potential with the exponent of the
+denominator of the first term in brackets taking the value 1.5 instead of 2
+(other details differ, see the form of the potential in
+"pair_class2"_pair_class2.html).
+
+Coulomb interactions can also be damped with a soft core at short distance,
 
 :c,image(Eqs/pair_coul_soft.jpg)
 
@@ -138,34 +157,32 @@ In the Coulomb part C is an energy-conversion constant, q_i and q_j
 are the charges on the 2 atoms, and epsilon is the dielectric constant
 which can be set by the "dielectric"_dielectric.html command.
 
-The coefficient lambda is an activation parameter. When lambda = 1 the
-pair potential is identical to a Lennard-Jones term or a Coulomb term
-or a combination of both. When lambda = 0 the interactions are
-deactivated. The transition between these two extrema is smoothed by a
-soft repulsive core in order to avoid singularities in potential
-energy and forces when sites are created or annihilated and can overlap
-"(Beutler)"_#Beutler.
+The coefficient lambda is an activation parameter. When lambda = 1 the pair
+potential is identical to a Lennard-Jones term or a Coulomb term or a
+combination of both. When lambda = 0 the interactions are deactivated. The
+transition between these two extrema is smoothed by a soft repulsive core in
+order to avoid singularities in potential energy and forces when sites are
+created or annihilated and can overlap "(Beutler)"_#Beutler.
 
 The parameters n, alpha_LJ and alpha_C are set in the
-"pair_style"_pair_style.html command, before the cutoffs.  Usual
-choices for the exponent are n = 2 or n = 1. For the remaining
-coefficients alpha_LJ = 0.5 and alpha_C = 10 Angstrom^2 are
-appropriate choices. Plots of the 12/6 LJ and Coulomb terms are shown
-below, for lambda ranging from 1 to 0 every 0.1.
+"pair_style"_pair_style.html command, before the cutoffs.  Usual choices for the
+exponent are n = 2 or n = 1. For the remaining coefficients alpha_LJ = 0.5 and
+alpha_C = 10 Angstrom^2 are appropriate choices. Plots of the 12/6 LJ and
+Coulomb terms are shown below, for lambda ranging from 1 to 0 every 0.1.
 
 :image(JPG/lj_soft.jpg),image(JPG/coul_soft.jpg)
 :c
 
-For the {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} pair styles,
-the following coefficients must be defined for each pair of atoms
-types via the "pair_coeff"_pair_coeff.html command as in the examples
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands, or by mixing as described below:
+For the {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} pair styles, as well
+as for the equivalent {class2} versions, the following coefficients must be
+defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html
+command as in the examples above, or in the data file or restart files read by
+the "read_data"_read_data.html or "read_restart"_read_restart.html commands, or
+by mixing as described below:
 
 epsilon (energy units)
 sigma (distance units)
-lambda (activation parameter between 0 and 1)
+lambda (activation parameter, between 0 and 1)
 cutoff1 (distance units)
 cutoff2 (distance units) :ul
 
@@ -179,27 +196,29 @@ since it has no Coulombic terms. For the {coul/cut/soft} and
 {coul/long/soft} only lambda and the optional cutoff2 are to be
 specified.
 
-Style {lj/cut/tip4p/long/soft} implements a soft-core version of the
-TIP4P water model. The usage of this pair style is documented in the
-"pair_lj"_pair_lj.html styles. The soft-core version introduces the
-lambda parameter to the list of arguments, after epsilon and sigma in
-the "pair_coeff"_pair_coeff.html command. The parameters n, alpha_LJ
-and alpha_C are set in the "pair_style"_pair_style.html command,
-before the cutoffs.
+Style {lj/cut/tip4p/long/soft} implements a soft-core version of the TIP4P water
+model. The usage of the TIP4P pair style is documented in the
+"pair_lj"_pair_lj.html styles. In the soft version the parameters n, alpha_LJ
+and alpha_C are set in the "pair_style"_pair_style.html command, after the
+specific parameters of the TIP4P water model and before the cutoffs. The
+activation parameter lambda is supplied as an argument of the the
+"pair_coeff"_pair_coeff.html command, after epsilon and sigma and before the
+optional cutoffs.
 
-Style {lj/charmm/coul/long/soft} implements a soft-core version of the
-CHARMM version of LJ interactions with an additional switching
-function S(r) that ramps the energy and force smoothly to zero between
-an inner and outer cutoff. The usage of this pair style is documented
-in the "pair_charmm"_pair_charmm.html styles. The soft-core version
-introduces the lambda parameter to the list of arguments, after
-epsilon and sigma in the "pair_coeff"_pair_coeff.html command (and
-before the optional eps14 and sigma14). The parameters n,
-alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html
-command, before the cutoffs.
+Style {lj/charmm/coul/long/soft} implements a soft-core version of the modified
+12-6 LJ potential used in CHARMM and documented in the
+"pair_lj_charmm"_pair_charmm.html style. In the soft version the parameters n,
+alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html command, before
+the global cutoffs. The activation parameter lambda is introduced as an argument
+of the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and
+before the optional eps14 and sigma14.
 
-Style {lj/class2/soft} implements a soft-core version of the 9/6 potential used
-in the COMPASS class2 force field. 
+Style {lj/class2/soft} implements a soft-core version of the 9-6 potential in
+"pair_class2"_pair_class2.html. In the soft version the parameters n, alpha_LJ
+and alpha_C are set in the "pair_style"_pair_style.html command, before the
+global cutoffs. The activation parameter lambda is introduced as an argument of
+the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and before
+the optional cutoffs.
 
 The {coul/cut/soft}, {coul/long/soft} and {tip4p/long/soft} sub-styles
 are designed to be combined with other pair potentials via the
@@ -211,7 +230,7 @@ occur.  These sub-styles are suitable to represent charges embedded in
 the Lennard-Jones radius of another site (for example hydrogen atoms
 in several water models).
 
-NOTES: When using the soft-core Coulomb potentials with long-range
+NOTE: When using the soft-core Coulomb potentials with long-range
 solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.)  in a free
 energy calculation in which sites holding electrostatic charges are
 being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html
@@ -224,6 +243,31 @@ Waals site is present during the free-energy route, thus avoiding
 overlap of the charges. Examples are provided in the LAMMPS source
 directory tree, under examples/USER/fep.
 
+NOTE: To avoid division by zero do not set sigma = 0 in the {lj/cut/soft} and
+related styles; use the lambda parameter instead to activate/deactivate
+interactions, or use epsilon = 0 and sigma = 1. Alternatively, when sites do not
+interact though the Lennard-Jones term the {coul/long/soft} or similar sub-style
+can be used via the "pair_style hybrid/overlay"_pair_hybrid.html command.
+
+:line
+
+The {morse/soft} variant modifies the "pair_morse"_pair_morse.html style at
+short range to have a soft core. The functional form differs from that of the
+{lj/soft} styles, and is instead given by:
+
+:c,image(Eqs/pair_morse_soft.jpg)
+
+The {morse/soft} style requires the following pair coefficients:
+
+D0 (energy units)
+alpha (1/distance units)
+r0 (distance units)
+lambda (unitless, between 0.0 and 1.0)
+cutoff (distance units) :ul
+
+The last coefficient is optional. If not specified, the global morse cutoff is
+used.
+
 :line
 
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
@@ -250,40 +294,56 @@ instructions on how to use the accelerated styles effectively.
 
 [Mixing, shift, tail correction, restart info]:
 
-For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distance for this pair style can be mixed.
-The default mix value is {geometric}.  See the "pair_modify" command
-for details.
+The different versions of the {lj/cut/soft} pair styles support mixing.  For atom
+type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff
+distance for these pair style can be mixed.  The default mix value is
+{geometric} for 12-6 styles.
 
-These pair styles support the "pair_modify"_pair_modify.html shift
-option for the energy of the Lennard-Jones portion of the pair
+The mixing rule for epsilon and sigma for {lj/class2/soft} 9-6 potentials is to use the
+{sixthpower} formulas. The "pair_modify mix"_pair_modify.html setting is thus
+ignored for class2 potentials for epsilon and sigma. However it is still
+followed for mixing the cutoff distance. See the "pair_modify"_pair_modify.html
+command for details.
+
+The {morse/soft} pair style does not support mixing. Thus, coefficients for all
+LJ pairs must be specified explicitly.
+
+All of the pair styles with soft core support the "pair_modify"_pair_modify.html
+shift option for the energy of the Lennard-Jones portion of the pair
 interaction.
 
-These pair styles support the "pair_modify"_pair_modify.html tail
-option for adding a long-range tail correction to the energy and
-pressure for the Lennard-Jones portion of the pair interaction.
+The different versions of the {lj/cut/soft} pair styles support the
+"pair_modify"_pair_modify.html tail option for adding a long-range tail
+correction to the energy and pressure for the Lennard-Jones portion of the pair
+interaction.
 
-These pair styles write information to "binary restart
-files"_restart.html, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
+NOTE: The analytical form of the tail corrections for energy and pressure used
+in the {lj/cut/soft} potentials are approximate, being identical to that of the
+corresponding non-soft potentials scaled by a factor lambda^n. For real-space
+cutoffs greater than 2.5 sigma and alpha_LJ = 0.5, the error affecting the tail
+correction is below 0.2% when lambda = 0 (worse case). This error disappears as
+lambda approaches 1. Note that this is the error affecting the long-range tail
+(itself a correction to the interaction energy) which includes other
+approximations, namely that the system is homogenous (local density equal the
+average density) beyond the cutoff.
+
+The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html
+tail option for adding long-range tail corrections to energy and pressure.
+
+All of these pair styles write information to "binary restart
+files"_restart.html, so pair_style and pair_coeff commands do not need to be
+specified in an input script that reads a restart file.
 
 :line
 
 [Restrictions:]
 
-To avoid division by zero do not set sigma = 0; use the lambda
-parameter instead to activate/deactivate interactions, or use
-epsilon = 0 and sigma = 1. Alternatively, when sites do not
-interact though the Lennard-Jones term the {coul/long/soft} or
-similar sub-style can be used via the
-"pair_style hybrid/overlay"_pair_hybrid.html command.
-
-:line
-
-All of the plain {soft} pair styles are part of the USER-FEP package.
-The {long} styles also require the KSPACE package to be installed.
-They are only enabled if LAMMPS was built with those packages.  See
-the "Build package"_Build_package.html doc page for more info.
+The pair styles with soft core are only enabled if LAMMPS was built with the
+USER-FEP package. The {long} versions also require the KSPACE package to be
+installed. The soft {tip4p} versions also require the MOLECULE package to be
+installed. These styles are only enabled if LAMMPS was built with those
+packages.  See the "Build package"_Build_package.html doc page for more
+info. Note that the KSPACE and MOLECULE packages are installed by default.
 
 [Related commands:]
 
diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt
index 40730d67a7..1da2988df8 100644
--- a/doc/src/pair_lj.txt
+++ b/doc/src/pair_lj.txt
@@ -260,6 +260,14 @@ pair_style command.
 
 :line
 
+A version of these styles with a soft core, {lj/cut/soft}, suitable for use in
+free energy calculations, is part of the USER-FEP package and is documented with
+the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is
+only available if LAMMPS was built with that package. See the "Build
+package"_Build_package.html doc page for more info.
+
+:line
+
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt
index 9f95fc0347..bc6b78f108 100644
--- a/doc/src/pair_lj_long.txt
+++ b/doc/src/pair_lj_long.txt
@@ -154,6 +154,14 @@ specified in the pair_style command.
 
 :line
 
+A version of these styles with a soft core, {lj/cut/soft}, suitable for use in
+free energy calculations, is part of the USER-FEP package and is documented with
+the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is
+only available if LAMMPS was built with that package. See the "Build
+package"_Build_package.html doc page for more info.
+
+:line
+
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
diff --git a/doc/src/pair_morse.txt b/doc/src/pair_morse.txt
index 68894f6913..7faa6ab785 100644
--- a/doc/src/pair_morse.txt
+++ b/doc/src/pair_morse.txt
@@ -12,7 +12,6 @@ pair_style morse/omp command :h3
 pair_style morse/opt command :h3
 pair_style morse/smooth/linear command :h3
 pair_style morse/smooth/linear/omp command :h3
-pair_style morse/soft command :h3
 pair_style morse/kk command :h3
 
 [Syntax:]
@@ -25,10 +24,6 @@ args = list of arguments for a particular style :ul
    cutoff = global cutoff for Morse interactions (distance units)
  {morse/smooth/linear} args = cutoff
    cutoff = global cutoff for Morse interactions (distance units)
- {morse/soft} args = n lf cutoff
-   n       = soft-core parameter
-   lf      = transformation range is lf < lambda < 1
-   cutoff  = global cutoff for Morse interactions (distance units)
 :pre
 
 [Examples:]
@@ -38,10 +33,6 @@ pair_style morse/smooth/linear 2.5
 pair_coeff * * 100.0 2.0 1.5
 pair_coeff 1 1 100.0 2.0 1.5 3.0 :pre
 
-pair_style morse/soft 4 0.9 10.0
-pair_coeff * * 100.0 2.0 1.5 1.0
-pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 :pre
-
 [Description:]
 
 Style {morse} computes pairwise interactions with the formula
@@ -77,24 +68,11 @@ the {morse} and {morse/smooth/linear} styles.
 
 :line
 
-The {morse/soft} variant is similar to the {lj/cut/soft} pair style
-in that it modifies the potential at short range to have a soft core.
-This helps to avoid singularities during free energy calculation in
-which sites are created or annihilated. The formula differs from that
-of {lj/cut/soft}, and is instead given by:
-
-:c,image(Eqs/pair_morse_soft.jpg)
-
-The {morse/soft} style requires the following pair coefficients:
-
-D0 (energy units)
-alpha (1/distance units)
-r0 (distance units)
-lamda (unitless, between 0.0 and 1.0)
-cutoff (distance units) :ul
-
-The last coefficient is optional.  If not specified, the global morse
-cutoff is used.
+A version of the {morse} style with a soft core, {morse/soft}, suitable for use in
+free energy calculations, is part of the USER-FEP package and is documented with
+the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is only
+available if LAMMPS was built with that package. See the "Build
+package"_Build_package.html doc page for more info.
 
 :line
 
@@ -151,12 +129,8 @@ The {morse/smooth/linear} pair style is only enabled if LAMMPS was
 built with the USER-MISC package.  See the "Build
 package"_Build_package.html doc page for more info.
 
-The {morse/soft} pair style is only enabled if LAMMPS was built with
-the USER-FEP package.  See the "Build package"_Build_package.html doc
-page for more info.
-
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html
+"pair_coeff"_pair_coeff.html, "pair_fep_soft"_pair_fep_soft.html
 
 [Default:] none

From f2544fa738cdb297436f0494bed3171e01a61ba4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 04:44:54 -0500
Subject: [PATCH 202/405] remove (evil) tabs

---
 src/USER-CGDNA/README | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README
index d71f3b7a43..8e3f16372c 100644
--- a/src/USER-CGDNA/README
+++ b/src/USER-CGDNA/README
@@ -74,10 +74,10 @@ pair_oxdna_coaxstk.cpp:  coaxial stacking interaction between nucleotides
 
 
 pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp:
-		     corresponding pair styles in oxDNA2 (see [3])
+                     corresponding pair styles in oxDNA2 (see [3])
 
 pair_oxdna2_dh.cpp:  Debye-Hueckel electrostatic interaction between backbone
-		     sites
+                     sites
 
 ** Fixes provided by this package:
 

From 48542f18325745107daf157450f9d34dc3fa062b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 04:51:55 -0500
Subject: [PATCH 203/405] permission update for some bundled PDF files

---
 doc/src/PDF/SPH_LAMMPS_userguide.pdf | Bin
 doc/src/PDF/kspace.pdf               | Bin
 2 files changed, 0 insertions(+), 0 deletions(-)
 mode change 100755 => 100644 doc/src/PDF/SPH_LAMMPS_userguide.pdf
 mode change 100755 => 100644 doc/src/PDF/kspace.pdf

diff --git a/doc/src/PDF/SPH_LAMMPS_userguide.pdf b/doc/src/PDF/SPH_LAMMPS_userguide.pdf
old mode 100755
new mode 100644
diff --git a/doc/src/PDF/kspace.pdf b/doc/src/PDF/kspace.pdf
old mode 100755
new mode 100644

From a432b668f6738917b1b6a4816b5a054d4ca8b19b Mon Sep 17 00:00:00 2001
From: Steven Vandenbrande <Steven.Vandenbrande@UGent.be>
Date: Thu, 24 Jan 2019 13:52:46 +0100
Subject: [PATCH 204/405] Fix mistake in mixing rules for mm3/switch3

---
 src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
index 0d0e43a0ea..f8346f1e33 100644
--- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -386,18 +386,18 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) {
     epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
-    sigma[i][j] = sigma[i][i] + sigma[j][j];
+    sigma[i][j] = 0.5*(sigma[i][i] + sigma[j][j]);
     gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
     cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
   }
 
   double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
   cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-  lj1[i][j] = 12.0 / (sigma[i][j]);
+  lj1[i][j] = 12.0 / (2.0*sigma[i][j]);
   if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0;
   else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
   lj3[i][j] = 1.84e5 * epsilon[i][j];
-  lj4[i][j] = 2.25 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj4[i][j] = 2.25 * epsilon[i][j] * pow(2.0*sigma[i][j],6.0);
 
   if (offset_flag && (cut_lj[i][j] > 0.0)) {
     // Truncation is active, so offset is zero, except if truncw==0.0

From 4464f62c8f3b77a9a3be541b23e743b4680509d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 08:20:24 -0500
Subject: [PATCH 205/405] another permission fix

---
 doc/src/Howto_bash.txt | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 mode change 100755 => 100644 doc/src/Howto_bash.txt

diff --git a/doc/src/Howto_bash.txt b/doc/src/Howto_bash.txt
old mode 100755
new mode 100644

From 89a3f60289d56dad8aa76a04e7c43afd56a247f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 15:49:46 +0100
Subject: [PATCH 206/405] replace references to pair_lj_soft with pair_fep_soft
 in docs

---
 doc/src/Commands_pair.txt    | 16 ++++++++--------
 doc/src/Packages_details.txt |  2 +-
 doc/src/compute_fep.txt      | 10 +++++-----
 doc/src/fix_adapt.txt        |  8 ++++----
 doc/src/fix_adapt_fep.txt    | 10 +++++-----
 doc/src/lammps.book          |  2 +-
 doc/src/pair_style.txt       | 16 ++++++++--------
 doc/src/pairs.txt            |  2 +-
 8 files changed, 33 insertions(+), 33 deletions(-)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index b498e6bfda..1c343698eb 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -63,13 +63,13 @@ OPT.
 "comb (o)"_pair_comb.html,
 "comb3"_pair_comb.html,
 "coul/cut (gko)"_pair_coul.html,
-"coul/cut/soft (o)"_pair_lj_soft.html,
+"coul/cut/soft (o)"_pair_fep_soft.html,
 "coul/debye (gko)"_pair_coul.html,
 "coul/diel (o)"_pair_coul_diel.html,
 "coul/dsf (gko)"_pair_coul.html,
 "coul/long (gko)"_pair_coul.html,
 "coul/long/cs (g)"_pair_cs.html,
-"coul/long/soft (o)"_pair_lj_soft.html,
+"coul/long/soft (o)"_pair_fep_soft.html,
 "coul/msm (o)"_pair_coul.html,
 "coul/shield"_pair_coul_shield.html,
 "coul/streitz"_pair_coul.html,
@@ -114,7 +114,7 @@ OPT.
 "lj/charmm/coul/charmm (iko)"_pair_charmm.html,
 "lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html,
 "lj/charmm/coul/long (gikot)"_pair_charmm.html,
-"lj/charmm/coul/long/soft (o)"_pair_lj_soft.html,
+"lj/charmm/coul/long/soft (o)"_pair_fep_soft.html,
 "lj/charmm/coul/msm (o)"_pair_charmm.html,
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html,
 "lj/charmmfsw/coul/long"_pair_charmm.html,
@@ -124,22 +124,22 @@ OPT.
 "lj/cubic (go)"_pair_lj_cubic.html,
 "lj/cut (gikot)"_pair_lj.html,
 "lj/cut/coul/cut (gko)"_pair_lj.html,
-"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html,
+"lj/cut/coul/cut/soft (o)"_pair_fep_soft.html,
 "lj/cut/coul/debye (gko)"_pair_lj.html,
 "lj/cut/coul/dsf (gko)"_pair_lj.html,
 "lj/cut/coul/long (gikot)"_pair_lj.html,
 "lj/cut/coul/long/cs"_pair_cs.html,
-"lj/cut/coul/long/soft (o)"_pair_lj_soft.html,
+"lj/cut/coul/long/soft (o)"_pair_fep_soft.html,
 "lj/cut/coul/msm (go)"_pair_lj.html,
 "lj/cut/coul/wolf (o)"_pair_lj.html,
 "lj/cut/dipole/cut (go)"_pair_dipole.html,
 "lj/cut/dipole/long (g)"_pair_dipole.html,
 "lj/cut/dipole/sf (go)"_pair_dipole.html,
-"lj/cut/soft (o)"_pair_lj_soft.html,
+"lj/cut/soft (o)"_pair_fep_soft.html,
 "lj/cut/thole/long (o)"_pair_thole.html,
 "lj/cut/tip4p/cut (o)"_pair_lj.html,
 "lj/cut/tip4p/long (ot)"_pair_lj.html,
-"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html,
+"lj/cut/tip4p/long/soft (o)"_pair_fep_soft.html,
 "lj/expand (gko)"_pair_lj_expand.html,
 "lj/expand/coul/long (g)"_pair_lj_expand.html,
 "lj/gromacs (gko)"_pair_gromacs.html,
@@ -230,7 +230,7 @@ OPT.
 "thole"_pair_thole.html,
 "tip4p/cut (o)"_pair_coul.html,
 "tip4p/long (o)"_pair_coul.html,
-"tip4p/long/soft (o)"_pair_lj_soft.html,
+"tip4p/long/soft (o)"_pair_fep_soft.html,
 "tri/lj"_pair_tri_lj.html,
 "ufm (got)"_pair_ufm.html,
 "vashishta (gko)"_pair_vashishta.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index ebfe01d8a7..7d3d6d13e2 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1306,7 +1306,7 @@ src/USER-FEP: filenames -> commands
 src/USER-FEP/README
 "fix adapt/fep"_fix_adapt_fep.html
 "compute fep"_compute_fep.html
-"pair_style */soft"_pair_lj_soft.html
+"pair_style */soft"_pair_fep_soft.html
 examples/USER/fep
 tools/fep/README
 tools/fep :ul
diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index 772b464d18..9241e5b5a8 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -137,20 +137,20 @@ the meaning of these parameters:
 "buck"_pair_buck.html: a,c: type pairs:
 "buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
-"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index 1ee1383ca6..fe86f49b25 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -117,11 +117,11 @@ meaning of these parameters:
 "buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global:
 "buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/debye"_pair_coul.html: scale: type pairs:
 "coul/dsf"_pair_coul.html: coulombic_cutoff: type global:
 "coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs:
-"coul/long/soft"_pair_lj_soft.html: scale, lambda, coulombic_cutoff: type pairs:
+"coul/long/soft"_pair_fep_soft.html: scale, lambda, coulombic_cutoff: type pairs:
 "eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: A,B: type pairs:
@@ -129,10 +129,10 @@ meaning of these parameters:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
 "lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
-"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
 "lj/cut/coul/dsf"_pair_lj.html: cutoff: type global:
 "lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 21cf089a9f..8f94a1a38c 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -116,20 +116,20 @@ styles and their energy formulas for the meaning of these parameters:
 "buck"_pair_buck.html: a,c: type pairs:
 "buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
-"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 5ae3456ad4..02a55e3810 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -595,7 +595,7 @@ pair_lj_expand.html
 pair_lj_long.html
 pair_lj_smooth.html
 pair_lj_smooth_linear.html
-pair_lj_soft.html
+pair_fep_soft.html
 pair_lj_switch3_coulgauss.html
 pair_lubricate.html
 pair_lubricateU.html
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 9782772456..4c8b4876c8 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -130,13 +130,13 @@ accelerated styles exist.
 "comb"_pair_comb.html - charge-optimized many-body (COMB) potential
 "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
 "coul/cut"_pair_coul.html - cutoff Coulombic potential
-"coul/cut/soft"_pair_lj_soft.html - Coulombic potential with a soft core
+"coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core
 "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
 "coul/diel"_pair_coul_diel.html - Coulomb potential with dielectric permittivity
 "coul/dsf"_pair_coul.html - Coulombics with damped-shifted-force model
 "coul/long"_pair_coul.html - long-range Coulombic potential
 "coul/long/cs"_pair_cs.html - long-range Coulombic potential and core/shell
-"coul/long/soft"_pair_lj_soft.html - long-range Coulombic potential with a soft core
+"coul/long/soft"_pair_fep_soft.html - long-range Coulombic potential with a soft core
 "coul/msm"_pair_coul.html - long-range MSM Coulombics
 "coul/shield"_pair_coul_shield.html - Coulombics for boron nitride for use with "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html potential
 "coul/streitz"_pair_coul.html - Coulombics via Streitz/Mintmire Slater orbitals
@@ -181,7 +181,7 @@ accelerated styles exist.
 "lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
 "lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
 "lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
-"lj/charmm/coul/long/soft"_pair_lj_soft.html - CHARMM with long-range Coulomb and a soft core
+"lj/charmm/coul/long/soft"_pair_fep_soft.html - CHARMM with long-range Coulomb and a soft core
 "lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting
 "lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics
@@ -191,21 +191,21 @@ accelerated styles exist.
 "lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point
 "lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
 "lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
-"lj/cut/coul/cut/soft"_pair_lj_soft.html - LJ with cutoff Coulomb with a soft core
+"lj/cut/coul/cut/soft"_pair_fep_soft.html - LJ with cutoff Coulomb with a soft core
 "lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
 "lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
 "lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
 "lj/cut/coul/long/cs"_pair_cs.html - ditto with core/shell adjustments
-"lj/cut/coul/long/soft"_pair_lj_soft.html - LJ with long-range Coulombics with a soft core
+"lj/cut/coul/long/soft"_pair_fep_soft.html - LJ with long-range Coulombics with a soft core
 "lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
 "lj/cut/coul/wolf"_pair_lj.html - LJ with Coulombics via Wolf potential
 "lj/cut/dipole/cut"_pair_dipole.html - point dipoles with cutoff
 "lj/cut/dipole/long"_pair_dipole.html - point dipoles with long-range Ewald
-"lj/cut/soft"_pair_lj_soft.html - LJ with a soft core
+"lj/cut/soft"_pair_fep_soft.html - LJ with a soft core
 "lj/cut/thole/long"_pair_thole.html - LJ with Coulombics with thole damping
 "lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
 "lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core
 "lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
 "lj/expand/coul/long"_pair_lj_expand.html - Lennard-Jones for variable size particles with long-range Coulombics
 "lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
@@ -296,7 +296,7 @@ accelerated styles exist.
 "thole"_pair_thole.html - Coulomb interactions with thole damping
 "tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
 "tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
-"tip4p/long/soft"_pair_lj_soft.html -
+"tip4p/long/soft"_pair_fep_soft.html -
 "tri/lj"_pair_tri_lj.html - LJ potential between triangles
 "ufm"_pair_ufm.html -
 "vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 62cbb7f56d..09c310a110 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -38,6 +38,7 @@ Pair Styles :h1
    pair_eim
    pair_exp6_rx
    pair_extep
+   pair_fep_soft
    pair_gauss
    pair_gayberne
    pair_gran
@@ -60,7 +61,6 @@ Pair Styles :h1
    pair_lj_long
    pair_lj_smooth
    pair_lj_smooth_linear
-   pair_lj_soft
    pair_lj_switch3_coulgauss
    pair_lubricate
    pair_lubricateU

From 82905dc62dc61fd18017a00615bb68e12a65e60e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 10:28:35 -0500
Subject: [PATCH 207/405] correctly spell "through"

---
 doc/src/Build_link.txt             | 2 +-
 doc/src/Errors_messages.txt        | 2 +-
 doc/src/Howto_client_server.txt    | 2 +-
 doc/src/Howto_couple.txt           | 2 +-
 doc/src/Howto_library.txt          | 2 +-
 doc/src/Install_windows.txt        | 2 +-
 doc/src/Intro_features.txt         | 2 +-
 doc/src/Intro_nonfeatures.txt      | 2 +-
 doc/src/Python_examples.txt        | 2 +-
 doc/src/Python_run.txt             | 2 +-
 doc/src/Python_test.txt            | 2 +-
 doc/src/compute_angmom_chunk.txt   | 2 +-
 doc/src/compute_com.txt            | 2 +-
 doc/src/compute_com_chunk.txt      | 2 +-
 doc/src/compute_dipole_chunk.txt   | 2 +-
 doc/src/compute_displace_atom.txt  | 2 +-
 doc/src/compute_gyration.txt       | 2 +-
 doc/src/compute_gyration_chunk.txt | 2 +-
 doc/src/compute_inertia_chunk.txt  | 2 +-
 doc/src/compute_msd.txt            | 2 +-
 doc/src/compute_msd_chunk.txt      | 2 +-
 doc/src/compute_msd_nongauss.txt   | 2 +-
 doc/src/compute_omega_chunk.txt    | 2 +-
 doc/src/compute_rigid_local.txt    | 2 +-
 doc/src/compute_torque_chunk.txt   | 2 +-
 doc/src/displace_atoms.txt         | 2 +-
 doc/src/dump.txt                   | 4 ++--
 doc/src/dump_modify.txt            | 4 ++--
 doc/src/fix_ave_histo.txt          | 2 +-
 doc/src/fix_meso_move.txt          | 4 ++--
 doc/src/fix_move.txt               | 4 ++--
 doc/src/fix_srd.txt                | 2 +-
 doc/src/fix_wall_reflect.txt       | 2 +-
 doc/src/if.txt                     | 2 +-
 doc/src/jump.txt                   | 2 +-
 doc/src/minimize.txt               | 4 ++--
 doc/src/next.txt                   | 4 ++--
 doc/src/region.txt                 | 2 +-
 38 files changed, 44 insertions(+), 44 deletions(-)

diff --git a/doc/src/Build_link.txt b/doc/src/Build_link.txt
index 1a1b387f3f..706c51d6bc 100644
--- a/doc/src/Build_link.txt
+++ b/doc/src/Build_link.txt
@@ -78,7 +78,7 @@ description of the Python interface to LAMMPS, which wraps the C-style
 interface.
 
 See the sample codes in examples/COUPLE/simple for examples of C++ and
-C and Fortran codes that invoke LAMMPS thru its library interface.
+C and Fortran codes that invoke LAMMPS through its library interface.
 Other examples in the COUPLE directory use coupling ideas discussed on
 the "Howto couple"_Howto_couple.html doc page.
 
diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index d9a9f15ba0..23a7405f87 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -6917,7 +6917,7 @@ types. :dd
 
 {Invalid use of library file() function} :dt
 
-This function is called thru the library interface.  This
+This function is called through the library interface.  This
 error should not occur.  Contact the developers if it does. :dd
 
 {Invalid value in set command} :dt
diff --git a/doc/src/Howto_client_server.txt b/doc/src/Howto_client_server.txt
index 61d99f7572..96939809dc 100644
--- a/doc/src/Howto_client_server.txt
+++ b/doc/src/Howto_client_server.txt
@@ -82,7 +82,7 @@ Monte Carlo client code as the driver.
 
 The lammps_vasp dir shows how to couple LAMMPS as a client code
 running MD timestepping to VASP acting as a server providing quantum
-DFT forces, thru a Python wrapper script on VASP.
+DFT forces, through a Python wrapper script on VASP.
 
 Here is how to launch a client and server code together for any of the
 4 modes of message exchange that the "message"_message.html command
diff --git a/doc/src/Howto_couple.txt b/doc/src/Howto_couple.txt
index 0214db1ece..6fa740d529 100644
--- a/doc/src/Howto_couple.txt
+++ b/doc/src/Howto_couple.txt
@@ -50,7 +50,7 @@ In this scenario, the other code can be called as a library, as in
 (1), or it could be a stand-alone code, invoked by a system() call
 made by the command (assuming your parallel machine allows one or more
 processors to start up another program).  In the latter case the
-stand-alone code could communicate with LAMMPS thru files that the
+stand-alone code could communicate with LAMMPS through files that the
 command writes and reads.
 
 See the "Modify command"_Modify_command.html doc page for info on how
diff --git a/doc/src/Howto_library.txt b/doc/src/Howto_library.txt
index 796c5b2e2d..40a8bf0a70 100644
--- a/doc/src/Howto_library.txt
+++ b/doc/src/Howto_library.txt
@@ -87,7 +87,7 @@ commands to LAMMPS to execute, the same as if they were coming from an
 input script.
 
 Via these functions, the calling code can read or generate a series of
-LAMMPS commands one or multiple at a time and pass it thru the library
+LAMMPS commands one or multiple at a time and pass it through the library
 interface to setup a problem and then run it in stages.  The caller
 can interleave the command function calls with operations it performs,
 calls to extract information from or set information within LAMMPS, or
diff --git a/doc/src/Install_windows.txt b/doc/src/Install_windows.txt
index 0f306ec64c..78de4f09f7 100644
--- a/doc/src/Install_windows.txt
+++ b/doc/src/Install_windows.txt
@@ -42,7 +42,7 @@ environment manipulations.
 
 Note that to update to a newer version of LAMMPS, you should typically
 uninstall the version you currently have, download a new installer,
-and go thru the install procedure described above.  I.e. the same
+and go through the install procedure described above.  I.e. the same
 procedure for installing/updating most Windows programs.  You can
 install multiple versions of LAMMPS (in different directories), but
 only the executable for the last-installed package will be found
diff --git a/doc/src/Intro_features.txt b/doc/src/Intro_features.txt
index 66874e79e0..629e8210b7 100644
--- a/doc/src/Intro_features.txt
+++ b/doc/src/Intro_features.txt
@@ -40,7 +40,7 @@ General features :h4,link(general)
   syntax for defining and using variables and formulas
   syntax for looping over runs and breaking out of loops
   run one or multiple simulations simultaneously (in parallel) from one script
-  build as library, invoke LAMMPS thru library interface or provided Python wrapper
+  build as library, invoke LAMMPS through library interface or provided Python wrapper
   couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul
 
 Particle and model types :h4,link(particle)
diff --git a/doc/src/Intro_nonfeatures.txt b/doc/src/Intro_nonfeatures.txt
index 079d25ed54..22e827bb2d 100644
--- a/doc/src/Intro_nonfeatures.txt
+++ b/doc/src/Intro_nonfeatures.txt
@@ -15,7 +15,7 @@ functionality for setting up simulations and analyzing their output.
 
 Specifically, LAMMPS was not conceived and designed for:
 
-being run thru a GUI
+being run through a GUI
 building molecular systems, or building molecular topologies
 assign force-field coefficients automagically
 perform sophisticated analysis of your MD simulation
diff --git a/doc/src/Python_examples.txt b/doc/src/Python_examples.txt
index 13ef99bdf2..181181dfb2 100644
--- a/doc/src/Python_examples.txt
+++ b/doc/src/Python_examples.txt
@@ -15,7 +15,7 @@ things that are possible when Python wraps LAMMPS.  If you create your
 own scripts, send them to us and we can include them in the LAMMPS
 distribution.
 
-trivial.py, read/run a LAMMPS input script thru Python,
+trivial.py, read/run a LAMMPS input script through Python,
 demo.py, invoke various LAMMPS library interface routines,
 simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
 split.py, same as simple.py but running in parallel on a subset of procs,
diff --git a/doc/src/Python_run.txt b/doc/src/Python_run.txt
index 963248efce..8974d1469a 100644
--- a/doc/src/Python_run.txt
+++ b/doc/src/Python_run.txt
@@ -31,7 +31,7 @@ language is, and that it can be run interactively, enabling rapid
 development and debugging.  If you use it to mostly invoke costly
 operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
-LAMMPS thru Python will be negligible.
+LAMMPS through Python will be negligible.
 
 The Python wrapper for LAMMPS uses the "ctypes" package in Python,
 which auto-generates the interface code needed between Python and a
diff --git a/doc/src/Python_test.txt b/doc/src/Python_test.txt
index 2bfec91bd6..3909ea9979 100644
--- a/doc/src/Python_test.txt
+++ b/doc/src/Python_test.txt
@@ -32,7 +32,7 @@ first importing from the lammps.py file:
 >>> from ctypes import CDLL
 >>> CDLL("liblammps.so") :pre
 
-If an error occurs, carefully go thru the steps on the
+If an error occurs, carefully go through the steps on the
 "Build_basics"_Build_basics.html doc page about building a shared
 library and the "Python_install"_Python_install.html doc page about
 insuring Python can find the necessary two files it needs.
diff --git a/doc/src/compute_angmom_chunk.txt b/doc/src/compute_angmom_chunk.txt
index 7e49ff3024..f542ab51ab 100644
--- a/doc/src/compute_angmom_chunk.txt
+++ b/doc/src/compute_angmom_chunk.txt
@@ -37,7 +37,7 @@ they can be used to measure properties of a system.
 This compute calculates the 3 components of the angular momentum
 vector for each chunk, due to the velocity/momentum of the individual
 atoms in the chunk around the center-of-mass of the chunk.  The
-calculation includes all effects due to atoms passing thru periodic
+calculation includes all effects due to atoms passing through periodic
 boundaries.
 
 Note that only atoms in the specified group contribute to the
diff --git a/doc/src/compute_com.txt b/doc/src/compute_com.txt
index fdc631a263..35cdd37c4d 100644
--- a/doc/src/compute_com.txt
+++ b/doc/src/compute_com.txt
@@ -22,7 +22,7 @@ compute 1 all com :pre
 [Description:]
 
 Define a computation that calculates the center-of-mass of the group
-of atoms, including all effects due to atoms passing thru periodic
+of atoms, including all effects due to atoms passing through periodic
 boundaries.
 
 A vector of three quantities is calculated by this compute, which
diff --git a/doc/src/compute_com_chunk.txt b/doc/src/compute_com_chunk.txt
index b982f0d901..9c14a554d7 100644
--- a/doc/src/compute_com_chunk.txt
+++ b/doc/src/compute_com_chunk.txt
@@ -35,7 +35,7 @@ doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
 This compute calculates the x,y,z coordinates of the center-of-mass
-for each chunk, which includes all effects due to atoms passing thru
+for each chunk, which includes all effects due to atoms passing through
 periodic boundaries.
 
 Note that only atoms in the specified group contribute to the
diff --git a/doc/src/compute_dipole_chunk.txt b/doc/src/compute_dipole_chunk.txt
index d45fde9af2..2a3d1d9b56 100644
--- a/doc/src/compute_dipole_chunk.txt
+++ b/doc/src/compute_dipole_chunk.txt
@@ -38,7 +38,7 @@ they can be used to measure properties of a system.
 
 This compute calculates the x,y,z coordinates of the dipole vector
 and the total dipole moment for each chunk, which includes all effects
-due to atoms passing thru periodic boundaries. For chunks with a net
+due to atoms passing through periodic boundaries. For chunks with a net
 charge the resulting dipole is made position independent by subtracting
 the position vector of the center of mass or geometric center times the
 net charge from the computed dipole vector.
diff --git a/doc/src/compute_displace_atom.txt b/doc/src/compute_displace_atom.txt
index 141d0cc51b..27111b2c67 100644
--- a/doc/src/compute_displace_atom.txt
+++ b/doc/src/compute_displace_atom.txt
@@ -29,7 +29,7 @@ compute 1 all displace/atom refresh myVar :pre
 
 Define a computation that calculates the current displacement of each
 atom in the group from its original (reference) coordinates, including
-all effects due to atoms passing thru periodic boundaries.
+all effects due to atoms passing through periodic boundaries.
 
 A vector of four quantities per atom is calculated by this compute.
 The first 3 elements of the vector are the dx,dy,dz displacements.
diff --git a/doc/src/compute_gyration.txt b/doc/src/compute_gyration.txt
index 4dc883ad0b..8deeddf585 100644
--- a/doc/src/compute_gyration.txt
+++ b/doc/src/compute_gyration.txt
@@ -22,7 +22,7 @@ compute 1 molecule gyration :pre
 [Description:]
 
 Define a computation that calculates the radius of gyration Rg of the
-group of atoms, including all effects due to atoms passing thru
+group of atoms, including all effects due to atoms passing through
 periodic boundaries.
 
 Rg is a measure of the size of the group of atoms, and is computed as
diff --git a/doc/src/compute_gyration_chunk.txt b/doc/src/compute_gyration_chunk.txt
index dcbfc65393..4d2c30d9c7 100644
--- a/doc/src/compute_gyration_chunk.txt
+++ b/doc/src/compute_gyration_chunk.txt
@@ -40,7 +40,7 @@ doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
 This compute calculates the radius of gyration Rg for each chunk,
-which includes all effects due to atoms passing thru periodic
+which includes all effects due to atoms passing through periodic
 boundaries.
 
 Rg is a measure of the size of a chunk, and is computed by this
diff --git a/doc/src/compute_inertia_chunk.txt b/doc/src/compute_inertia_chunk.txt
index d6cdb3fe79..6ded3312c5 100644
--- a/doc/src/compute_inertia_chunk.txt
+++ b/doc/src/compute_inertia_chunk.txt
@@ -36,7 +36,7 @@ they can be used to measure properties of a system.
 
 This compute calculates the 6 components of the symmetric inertia
 tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
-calculation includes all effects due to atoms passing thru periodic
+calculation includes all effects due to atoms passing through periodic
 boundaries.
 
 Note that only atoms in the specified group contribute to the
diff --git a/doc/src/compute_msd.txt b/doc/src/compute_msd.txt
index 50f8b103d3..dbbe0d637d 100644
--- a/doc/src/compute_msd.txt
+++ b/doc/src/compute_msd.txt
@@ -29,7 +29,7 @@ compute 1 upper msd com yes average yes :pre
 
 Define a computation that calculates the mean-squared displacement
 (MSD) of the group of atoms, including all effects due to atoms
-passing thru periodic boundaries.  For computation of the non-Gaussian
+passing through periodic boundaries.  For computation of the non-Gaussian
 parameter of mean-squared displacement, see the "compute
 msd/nongauss"_compute_msd_nongauss.html command.
 
diff --git a/doc/src/compute_msd_chunk.txt b/doc/src/compute_msd_chunk.txt
index 7ff57c9844..12f54408d1 100644
--- a/doc/src/compute_msd_chunk.txt
+++ b/doc/src/compute_msd_chunk.txt
@@ -38,7 +38,7 @@ Four quantities are calculated by this compute for each chunk.  The
 first 3 quantities are the squared dx,dy,dz displacements of the
 center-of-mass.  The 4th component is the total squared displacement,
 i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.  These
-calculations include all effects due to atoms passing thru periodic
+calculations include all effects due to atoms passing through periodic
 boundaries.
 
 Note that only atoms in the specified group contribute to the
diff --git a/doc/src/compute_msd_nongauss.txt b/doc/src/compute_msd_nongauss.txt
index c22b458178..b745cf5a5b 100644
--- a/doc/src/compute_msd_nongauss.txt
+++ b/doc/src/compute_msd_nongauss.txt
@@ -28,7 +28,7 @@ compute 1 upper msd/nongauss com yes :pre
 
 Define a computation that calculates the mean-squared displacement
 (MSD) and non-Gaussian parameter (NGP) of the group of atoms,
-including all effects due to atoms passing thru periodic boundaries.
+including all effects due to atoms passing through periodic boundaries.
 
 A vector of three quantities is calculated by this compute.  The first
 element of the vector is the total squared dx,dy,dz displacements
diff --git a/doc/src/compute_omega_chunk.txt b/doc/src/compute_omega_chunk.txt
index 84b25ac6f2..393440759c 100644
--- a/doc/src/compute_omega_chunk.txt
+++ b/doc/src/compute_omega_chunk.txt
@@ -38,7 +38,7 @@ This compute calculates the 3 components of the angular velocity
 vector for each chunk, via the formula L = Iw where L is the angular
 momentum vector of the chunk, I is its moment of inertia tensor, and w
 is omega = angular velocity of the chunk.  The calculation includes
-all effects due to atoms passing thru periodic boundaries.
+all effects due to atoms passing through periodic boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
diff --git a/doc/src/compute_rigid_local.txt b/doc/src/compute_rigid_local.txt
index 294c70cda2..73e9e4a609 100644
--- a/doc/src/compute_rigid_local.txt
+++ b/doc/src/compute_rigid_local.txt
@@ -107,7 +107,7 @@ mass (COM) of the body.  The {x}, {y}, {z} attributes write the COM
 "unscaled", in the appropriate distance "units"_units.html (Angstroms,
 sigma, etc).  Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
 the image flags for each body.  Unwrapped means that if the body
-COM has passed thru a periodic boundary one or more times, the value
+COM has passed through a periodic boundary one or more times, the value
 is generated what the COM coordinate would be if it had not been
 wrapped back into the periodic box.
 
diff --git a/doc/src/compute_torque_chunk.txt b/doc/src/compute_torque_chunk.txt
index 6484076b37..8121c42781 100644
--- a/doc/src/compute_torque_chunk.txt
+++ b/doc/src/compute_torque_chunk.txt
@@ -37,7 +37,7 @@ they can be used to measure properties of a system.
 This compute calculates the 3 components of the torque vector for eqch
 chunk, due to the forces on the individual atoms in the chunk around
 the center-of-mass of the chunk.  The calculation includes all effects
-due to atoms passing thru periodic boundaries.
+due to atoms passing through periodic boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
diff --git a/doc/src/displace_atoms.txt b/doc/src/displace_atoms.txt
index b4afd5c3a9..b0fa2d3bc4 100644
--- a/doc/src/displace_atoms.txt
+++ b/doc/src/displace_atoms.txt
@@ -83,7 +83,7 @@ used in such a way that the displacement of a particular atom is the
 same, regardless of how many processors are being used.
 
 The {rotate} style rotates each atom in the group by the angle {theta}
-around a rotation axis {R} = (Rx,Ry,Rz) that goes thru a point {P} =
+around a rotation axis {R} = (Rx,Ry,Rz) that goes through a point {P} =
 (Px,Py,Pz).  The direction of rotation for the atoms around the
 rotation axis is consistent with the right-hand rule: if your
 right-hand thumb points along {R}, then your fingers wrap around the
diff --git a/doc/src/dump.txt b/doc/src/dump.txt
index 8b630cc706..9999f5bbff 100644
--- a/doc/src/dump.txt
+++ b/doc/src/dump.txt
@@ -312,7 +312,7 @@ so that any machine which supports XDR should be able to read them.
 The number of atoms per snapshot cannot change with the {xtc} style.
 The {unwrap} option of the "dump_modify"_dump_modify.html command allows
 XTC coordinates to be written "unwrapped" by the image flags for each
-atom.  Unwrapped means that if the atom has passed thru a periodic
+atom.  Unwrapped means that if the atom has passed through a periodic
 boundary one or more times, the value is printed for what the
 coordinate would be if it had not been wrapped back into the periodic
 box.  Note that these coordinates may thus be far outside the box size
@@ -534,7 +534,7 @@ on the "Howto triclinic"_Howto_triclinic.html doc page.
 
 Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the
 image flags for each atom.  Unwrapped means that if the atom has
-passed thru a periodic boundary one or more times, the value is
+passed through a periodic boundary one or more times, the value is
 printed for what the coordinate would be if it had not been wrapped
 back into the periodic box.  Note that using {xu}, {yu}, {zu} means
 that the coordinate values may be far outside the box bounds printed
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index a600e04aa5..9a35956055 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -344,7 +344,7 @@ The {image} keyword applies only to the dump {atom} style.  If the
 image value is {yes}, 3 flags are appended to each atom's coords which
 are the absolute box image of the atom in each dimension.  For
 example, an x image flag of -2 with a normalized coord of 0.5 means
-the atom is in the center of the box, but has passed thru the box
+the atom is in the center of the box, but has passed through the box
 boundary 2 times and is really 2 box lengths to the left of its
 current coordinate.  Note that for dump style {custom} these various
 values can be printed in the dump file by using the appropriate atom
@@ -622,7 +622,7 @@ threshold criterion is met.  Otherwise it is not met.
 
 The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles.
 If set to {yes}, coordinates will be written "unwrapped" by the image
-flags for each atom.  Unwrapped means that if the atom has passed thru
+flags for each atom.  Unwrapped means that if the atom has passed through
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
 periodic box.  Note that these coordinates may thus be far outside the
diff --git a/doc/src/fix_ave_histo.txt b/doc/src/fix_ave_histo.txt
index f1da130ff7..79f4d53481 100644
--- a/doc/src/fix_ave_histo.txt
+++ b/doc/src/fix_ave_histo.txt
@@ -241,7 +241,7 @@ first bin and values > {hi} are counted in the last bin.  If {beyond}
 is set to {extend} then two extra bins are created, so that there are
 Nbins+2 total bins.  Values < {lo} are counted in the first bin and
 values > {hi} are counted in the last bin (Nbins+1).  Values between
-{lo} and {hi} (inclusive) are counted in bins 2 thru Nbins+1.  The
+{lo} and {hi} (inclusive) are counted in bins 2 through Nbins+1.  The
 "coordinate" stored and printed for these two extra bins is {lo} and
 {hi}.
 
diff --git a/doc/src/fix_meso_move.txt b/doc/src/fix_meso_move.txt
index 1b8e7b76d7..abd6e0cca1 100644
--- a/doc/src/fix_meso_move.txt
+++ b/doc/src/fix_meso_move.txt
@@ -56,7 +56,7 @@ by other fixes (e.g. "fix meso"_fix_meso.html, "fix
 meso/stationary"_fix_meso_stationary.html), since that will change their
 positions and velocities twice.
 
-NOTE: As particles move due to this fix, they will pass thru periodic
+NOTE: As particles move due to this fix, they will pass through periodic
 boundaries and be remapped to the other side of the simulation box,
 just as they would during normal time integration (e.g. via the "fix
 meso"_fix_meso.html command).  It is up to you to decide whether periodic
@@ -126,7 +126,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
 fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
 
 The {rotate} style rotates particles around a rotation axis {R} =
-(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz).  The {period} of
+(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz).  The {period} of
 the rotation is also specified.  The direction of rotation for the
 particles around the rotation axis is consistent with the right-hand
 rule: if your right-hand thumb points along {R}, then your fingers wrap
diff --git a/doc/src/fix_move.txt b/doc/src/fix_move.txt
index 08f38d0ed6..b8ccfbebfe 100644
--- a/doc/src/fix_move.txt
+++ b/doc/src/fix_move.txt
@@ -51,7 +51,7 @@ integrated by other fixes (e.g. "fix nve"_fix_nve.html, "fix
 nvt"_fix_nh.html), since that will change their positions and
 velocities twice.
 
-NOTE: As atoms move due to this fix, they will pass thru periodic
+NOTE: As atoms move due to this fix, they will pass through periodic
 boundaries and be remapped to the other side of the simulation box,
 just as they would during normal time integration (e.g. via the "fix
 nve"_fix_nve.html command).  It is up to you to decide whether
@@ -121,7 +121,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
 fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
 
 The {rotate} style rotates atoms around a rotation axis {R} =
-(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz).  The {period} of
+(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz).  The {period} of
 the rotation is also specified.  The direction of rotation for the
 atoms around the rotation axis is consistent with the right-hand rule:
 if your right-hand thumb points along {R}, then your fingers wrap
diff --git a/doc/src/fix_srd.txt b/doc/src/fix_srd.txt
index 1cc8dad178..018813c361 100644
--- a/doc/src/fix_srd.txt
+++ b/doc/src/fix_srd.txt
@@ -117,7 +117,7 @@ Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
 SRD particles are bounded by Vmax, which is set so that an SRD
 particle will not advect further than Dmax = 4*lamda in dt_SRD.  This
 means that roughly speaking, Dmax should not be larger than a big
-particle diameter, else SRDs may pass thru big particles without
+particle diameter, else SRDs may pass through big particles without
 colliding.  A warning is generated if this is the case.
 
 Collisions between SRD particles and big particles or walls are
diff --git a/doc/src/fix_wall_reflect.txt b/doc/src/fix_wall_reflect.txt
index d43cafbf09..9f787c721f 100644
--- a/doc/src/fix_wall_reflect.txt
+++ b/doc/src/fix_wall_reflect.txt
@@ -41,7 +41,7 @@ fix top all wall/reflect zhi v_pressdown :pre
 [Description:]
 
 Bound the simulation with one or more walls which reflect particles
-in the specified group when they attempt to move thru them.
+in the specified group when they attempt to move through them.
 
 Reflection means that if an atom moves outside the wall on a timestep
 by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is
diff --git a/doc/src/if.txt b/doc/src/if.txt
index 513e451034..20caf1a1ef 100644
--- a/doc/src/if.txt
+++ b/doc/src/if.txt
@@ -107,7 +107,7 @@ print "ALL DONE" :pre
 
 Here is an example of a double loop which uses the if and
 "jump"_jump.html commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
+condition is met, then continues iterating through the outer loop.
 
 label       loopa
 variable    a loop 5
diff --git a/doc/src/jump.txt b/doc/src/jump.txt
index 2e26d32c40..5bda178515 100644
--- a/doc/src/jump.txt
+++ b/doc/src/jump.txt
@@ -100,7 +100,7 @@ print "ALL DONE" :pre
 
 Here is an example of a double loop which uses the if and
 "jump"_jump.html commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
+condition is met, then continues iterating through the outer loop.
 
 label       loopa
 variable    a loop 5
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index ffda749ec5..00de86c5f5 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -82,12 +82,12 @@ coordinates:
 
 where the first term is the sum of all non-bonded "pairwise
 interactions"_pair_style.html including "long-range Coulombic
-interactions"_kspace_style.html, the 2nd thru 5th terms are
+interactions"_kspace_style.html, the 2nd through 5th terms are
 "bond"_bond_style.html, "angle"_angle_style.html,
 "dihedral"_dihedral_style.html, and "improper"_improper_style.html
 interactions respectively, and the last term is energy due to
 "fixes"_fix.html which can act as constraints or apply force to atoms,
-such as thru interaction with a wall.  See the discussion below about
+such as through interaction with a wall.  See the discussion below about
 how fix commands affect minimization.
 
 The starting point for the minimization is the current configuration
diff --git a/doc/src/next.txt b/doc/src/next.txt
index aefb2ca594..3f43b1b752 100644
--- a/doc/src/next.txt
+++ b/doc/src/next.txt
@@ -79,7 +79,7 @@ and after such a LAMMPS run.
 Here is an example of running a series of simulations using the next
 command with an {index}-style variable.  If this input script is named
 in.polymer, 8 simulations would be run using data files from
-directories run1 thru run8.
+directories run1 through run8.
 
 variable d index run1 run2 run3 run4 run5 run6 run7 run8
 shell cd $d
@@ -114,7 +114,7 @@ jump in.script :pre
 
 Here is an example of a double loop which uses the "if"_if.html and
 "jump"_jump.html commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
+condition is met, then continues iterating through the outer loop.
 
 label       loopa
 variable    a loop 5
diff --git a/doc/src/region.txt b/doc/src/region.txt
index e343557b7f..d163f62dcb 100644
--- a/doc/src/region.txt
+++ b/doc/src/region.txt
@@ -298,7 +298,7 @@ variable dysame equal 5*sin(2*PI*elaplong*dt/100)
 region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre
 
 The {rotate} keyword rotates the region around a rotation axis {R} =
-(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz).  The rotation
+(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz).  The rotation
 angle is calculated, presumably as a function of time, by a variable
 specified as v_theta, where theta is the variable name.  The variable
 should generate its result in radians.  The direction of rotation for

From 5c09732dc35bfcf3a80f51df98f9e53293e608f5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 10:49:47 -0500
Subject: [PATCH 208/405] file spelling

---
 doc/src/pair_fep_soft.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt
index 864aebdedd..6b9ce46808 100644
--- a/doc/src/pair_fep_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -131,7 +131,7 @@ pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 :pre
 
 [Description:]
 
-These pair styles have a soft repulsive core, tuneable by a parameter lambda,
+These pair styles have a soft repulsive core, tunable by a parameter lambda,
 in order to avoid singularities during free energy calculations when sites are
 created or annihilated "(Beutler)"_#Beutler.  When lambda tends to 0 the pair
 interaction vanishes with a soft repulsive core.  When lambda tends to 1, the pair
@@ -324,7 +324,7 @@ cutoffs greater than 2.5 sigma and alpha_LJ = 0.5, the error affecting the tail
 correction is below 0.2% when lambda = 0 (worse case). This error disappears as
 lambda approaches 1. Note that this is the error affecting the long-range tail
 (itself a correction to the interaction energy) which includes other
-approximations, namely that the system is homogenous (local density equal the
+approximations, namely that the system is homogeneous (local density equal the
 average density) beyond the cutoff.
 
 The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html

From e83600eee360dcf916e2550c11847d54c29b1551 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 10:54:17 -0500
Subject: [PATCH 209/405] make naming of extract-able parameters consistent
 across similar pair styles (a/b/cparm -> a/b/c)

---
 doc/src/compute_fep.txt            | 4 ++--
 doc/src/fix_adapt_fep.txt          | 4 ++--
 src/USER-MISC/pair_buck_mdf.cpp    | 4 ++--
 src/USER-MISC/pair_lennard_mdf.cpp | 4 ++--
 4 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index 9241e5b5a8..a46ab5b8d3 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -135,14 +135,14 @@ the meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
 "buck"_pair_buck.html: a,c: type pairs:
-"buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
+"buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
 "coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
 "coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
-"lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
+"lennard/mdf"_pair_mdf.html: a,b: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 8f94a1a38c..9a9255db06 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -114,14 +114,14 @@ styles and their energy formulas for the meaning of these parameters:
 
 "born"_pair_born.html: a,b,c: type pairs:
 "buck"_pair_buck.html: a,c: type pairs:
-"buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
+"buck/mdf"_pair_mdf.html: a,c: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
 "coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
 "coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
-"lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
+"lennard/mdf"_pair_mdf.html: a,b: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp
index 61d32892fc..38de1c7c50 100644
--- a/src/USER-MISC/pair_buck_mdf.cpp
+++ b/src/USER-MISC/pair_buck_mdf.cpp
@@ -427,7 +427,7 @@ double PairBuckMDF::single(int /*i*/, int /*j*/, int itype, int jtype,
 void *PairBuckMDF::extract(const char *str, int &dim)
 {
   dim = 2;
-  if (strcmp(str,"aparm") == 0) return (void *) a;
-  if (strcmp(str,"cparm") == 0) return (void *) c;
+  if (strcmp(str,"a") == 0) return (void *) a;
+  if (strcmp(str,"c") == 0) return (void *) c;
   return NULL;
 }
diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp
index 45d0da4d83..4bc2da23f8 100644
--- a/src/USER-MISC/pair_lennard_mdf.cpp
+++ b/src/USER-MISC/pair_lennard_mdf.cpp
@@ -389,7 +389,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
 void *PairLJ_AB_MDF::extract(const char *str, int &dim)
 {
   dim = 2;
-  if (strcmp(str,"aparm") == 0) return (void *) aparm;
-  if (strcmp(str,"bparm") == 0) return (void *) bparm;
+  if (strcmp(str,"a") == 0) return (void *) aparm;
+  if (strcmp(str,"b") == 0) return (void *) bparm;
   return NULL;
 }

From 1e3cc7784b3e1b83c0e9aca6a49ab6a95fdca137 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 11:06:22 -0500
Subject: [PATCH 210/405] update false positives list for spell checking

---
 doc/utils/sphinx-config/false_positives.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8807b2d680..9cf3c7467f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -891,6 +891,8 @@ fz
 Gahler
 gainsboro
 Galindo
+gamA
+gamR
 gammaA
 gammaFactor
 gammaR
@@ -2730,6 +2732,7 @@ ttm
 tu
 Tuckerman
 tue
+tunable
 Turkand
 Tutein
 tweakable

From 06c8a672477b2275cb4bd06723a23e7f9c296bb9 Mon Sep 17 00:00:00 2001
From: Agilio Padua <agilio.padua@gmail.com>
Date: Thu, 24 Jan 2019 17:10:39 +0100
Subject: [PATCH 211/405] Updated broken links to pair_fep_soft

---
 doc/src/Commands_pair.txt    | 21 ++++++++++++---------
 doc/src/Packages_details.txt |  2 +-
 doc/src/compute_fep.txt      | 10 +++++-----
 doc/src/fix_adapt_fep.txt    | 10 +++++-----
 doc/src/pair_style.txt       | 19 +++++++++++--------
 doc/src/pairs.txt            |  2 +-
 6 files changed, 35 insertions(+), 29 deletions(-)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 46f4950ad7..8e09284907 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -63,13 +63,13 @@ OPT.
 "comb (o)"_pair_comb.html,
 "comb3"_pair_comb.html,
 "coul/cut (gko)"_pair_coul.html,
-"coul/cut/soft (o)"_pair_lj_soft.html,
+"coul/cut/soft (o)"_pair_fep_soft.html,
 "coul/debye (gko)"_pair_coul.html,
 "coul/diel (o)"_pair_coul_diel.html,
 "coul/dsf (gko)"_pair_coul.html,
 "coul/long (gko)"_pair_coul.html,
 "coul/long/cs (g)"_pair_cs.html,
-"coul/long/soft (o)"_pair_lj_soft.html,
+"coul/long/soft (o)"_pair_fep_soft.html,
 "coul/msm (o)"_pair_coul.html,
 "coul/shield"_pair_coul_shield.html,
 "coul/streitz"_pair_coul.html,
@@ -114,32 +114,35 @@ OPT.
 "lj/charmm/coul/charmm (iko)"_pair_charmm.html,
 "lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html,
 "lj/charmm/coul/long (gikot)"_pair_charmm.html,
-"lj/charmm/coul/long/soft (o)"_pair_lj_soft.html,
+"lj/charmm/coul/long/soft (o)"_pair_fep_soft.html,
 "lj/charmm/coul/msm (o)"_pair_charmm.html,
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html,
 "lj/charmmfsw/coul/long"_pair_charmm.html,
 "lj/class2 (gko)"_pair_class2.html,
 "lj/class2/coul/cut (ko)"_pair_class2.html,
+"lj/class2/coul/cut/soft"_pair_fep_soft.html,
 "lj/class2/coul/long (gko)"_pair_class2.html,
+"lj/class2/coul/long/soft"_pair_fep_soft.html,
+"lj/class2/soft"_pair_fep_soft.html,
 "lj/cubic (go)"_pair_lj_cubic.html,
 "lj/cut (gikot)"_pair_lj.html,
 "lj/cut/coul/cut (gko)"_pair_lj.html,
-"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html,
+"lj/cut/coul/cut/soft (o)"_pair_fep_soft.html,
 "lj/cut/coul/debye (gko)"_pair_lj.html,
 "lj/cut/coul/dsf (gko)"_pair_lj.html,
 "lj/cut/coul/long (gikot)"_pair_lj.html,
 "lj/cut/coul/long/cs"_pair_cs.html,
-"lj/cut/coul/long/soft (o)"_pair_lj_soft.html,
+"lj/cut/coul/long/soft (o)"_pair_fep_soft.html,
 "lj/cut/coul/msm (go)"_pair_lj.html,
 "lj/cut/coul/wolf (o)"_pair_lj.html,
 "lj/cut/dipole/cut (go)"_pair_dipole.html,
 "lj/cut/dipole/long (g)"_pair_dipole.html,
 "lj/cut/dipole/sf (go)"_pair_dipole.html,
-"lj/cut/soft (o)"_pair_lj_soft.html,
+"lj/cut/soft (o)"_pair_fep_soft.html,
 "lj/cut/thole/long (o)"_pair_thole.html,
 "lj/cut/tip4p/cut (o)"_pair_lj.html,
 "lj/cut/tip4p/long (ot)"_pair_lj.html,
-"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html,
+"lj/cut/tip4p/long/soft (o)"_pair_fep_soft.html,
 "lj/expand (gko)"_pair_lj_expand.html,
 "lj/expand/coul/long (g)"_pair_lj_expand.html,
 "lj/gromacs (gko)"_pair_gromacs.html,
@@ -169,7 +172,7 @@ OPT.
 "momb"_pair_momb.html,
 "morse (gkot)"_pair_morse.html,
 "morse/smooth/linear (o)"_pair_morse.html,
-"morse/soft"_pair_morse.html,
+"morse/soft"_pair_fep_soft.html,
 "multi/lucy"_pair_multi_lucy.html,
 "multi/lucy/rx (k)"_pair_multi_lucy_rx.html,
 "nb3b/harmonic"_pair_nb3b_harmonic.html,
@@ -229,7 +232,7 @@ OPT.
 "thole"_pair_thole.html,
 "tip4p/cut (o)"_pair_coul.html,
 "tip4p/long (o)"_pair_coul.html,
-"tip4p/long/soft (o)"_pair_lj_soft.html,
+"tip4p/long/soft (o)"_pair_fep_soft.html,
 "tri/lj"_pair_tri_lj.html,
 "ufm (got)"_pair_ufm.html,
 "vashishta (gko)"_pair_vashishta.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 4768c50ca4..0a7facc22a 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1305,7 +1305,7 @@ src/USER-FEP: filenames -> commands
 src/USER-FEP/README
 "fix adapt/fep"_fix_adapt_fep.html
 "compute fep"_compute_fep.html
-"pair_style */soft"_pair_lj_soft.html
+"pair_style */soft"_pair_fep_soft.html
 examples/USER/fep
 tools/fep/README
 tools/fep :ul
diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index 772b464d18..9241e5b5a8 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -137,20 +137,20 @@ the meaning of these parameters:
 "buck"_pair_buck.html: a,c: type pairs:
 "buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
-"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt
index 21cf089a9f..8f94a1a38c 100644
--- a/doc/src/fix_adapt_fep.txt
+++ b/doc/src/fix_adapt_fep.txt
@@ -116,20 +116,20 @@ styles and their energy formulas for the meaning of these parameters:
 "buck"_pair_buck.html: a,c: type pairs:
 "buck/mdf"_pair_mdf.html: aparm,cparm: type pairs:
 "coul/cut"_pair_coul.html: scale: type pairs:
-"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs:
 "coul/long, coul/msm"_pair_coul.html: scale: type pairs:
-"coul/long/soft"_pair_lj_soft.html: scale, lambda: type pairs:
+"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs:
 "eam"_pair_eam.html: scale: type pairs:
 "gauss"_pair_gauss.html: a: type pairs:
 "lennard/mdf"_pair_mdf.html: aparm,bparm: type pairs:
 "lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs:
 "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
 "lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
 "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 714ec55d2e..17dd4e375a 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -130,13 +130,13 @@ accelerated styles exist.
 "comb"_pair_comb.html - charge-optimized many-body (COMB) potential
 "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
 "coul/cut"_pair_coul.html - cutoff Coulombic potential
-"coul/cut/soft"_pair_lj_soft.html - Coulombic potential with a soft core
+"coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core
 "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
 "coul/diel"_pair_coul_diel.html - Coulomb potential with dielectric permittivity
 "coul/dsf"_pair_coul.html - Coulombics with damped-shifted-force model
 "coul/long"_pair_coul.html - long-range Coulombic potential
 "coul/long/cs"_pair_cs.html - long-range Coulombic potential and core/shell
-"coul/long/soft"_pair_lj_soft.html - long-range Coulombic potential with a soft core
+"coul/long/soft"_pair_fep_soft.html - long-range Coulombic potential with a soft core
 "coul/msm"_pair_coul.html - long-range MSM Coulombics
 "coul/shield"_pair_coul_shield.html - Coulombics for boron nitride for use with "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html potential
 "coul/streitz"_pair_coul.html - Coulombics via Streitz/Mintmire Slater orbitals
@@ -181,31 +181,34 @@ accelerated styles exist.
 "lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
 "lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
 "lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
-"lj/charmm/coul/long/soft"_pair_lj_soft.html - CHARMM with long-range Coulomb and a soft core
+"lj/charmm/coul/long/soft"_pair_fep_soft.html - CHARMM with long-range Coulomb and a soft core
 "lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting
 "lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics
 "lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
 "lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
+"lj/class2/coul/cut/soft"_pair_fep_soft.html - COMPASS with cutoff Coulomb with a soft core
 "lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
+"lj/class2/coul/long/soft"_pair_fep_soft.html - COMPASS with long-range Coulomb with a soft core
+"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core
 "lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point
 "lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
 "lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
-"lj/cut/coul/cut/soft"_pair_lj_soft.html - LJ with cutoff Coulomb with a soft core
+"lj/cut/coul/cut/soft"_pair_fep_soft.html - LJ with cutoff Coulomb with a soft core
 "lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
 "lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
 "lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
 "lj/cut/coul/long/cs"_pair_cs.html - ditto with core/shell adjustments
-"lj/cut/coul/long/soft"_pair_lj_soft.html - LJ with long-range Coulombics with a soft core
+"lj/cut/coul/long/soft"_pair_fep_soft.html - LJ with long-range Coulombics with a soft core
 "lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
 "lj/cut/coul/wolf"_pair_lj.html - LJ with Coulombics via Wolf potential
 "lj/cut/dipole/cut"_pair_dipole.html - point dipoles with cutoff
 "lj/cut/dipole/long"_pair_dipole.html - point dipoles with long-range Ewald
-"lj/cut/soft"_pair_lj_soft.html - LJ with a soft core
+"lj/cut/soft"_pair_fep_soft.html - LJ with a soft core
 "lj/cut/thole/long"_pair_thole.html - LJ with Coulombics with thole damping
 "lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
 "lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
-"lj/cut/tip4p/long/soft"_pair_lj_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core
+"lj/cut/tip4p/long/soft"_pair_fep_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core
 "lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
 "lj/expand/coul/long"_pair_lj_expand.html - Lennard-Jones for variable size particles with long-range Coulombics
 "lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
@@ -294,7 +297,7 @@ accelerated styles exist.
 "thole"_pair_thole.html - Coulomb interactions with thole damping
 "tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
 "tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
-"tip4p/long/soft"_pair_lj_soft.html -
+"tip4p/long/soft"_pair_fep_soft.html -
 "tri/lj"_pair_tri_lj.html - LJ potential between triangles
 "ufm"_pair_ufm.html -
 "vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 2810252402..4ab0c33c16 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -38,6 +38,7 @@ Pair Styles :h1
    pair_eim
    pair_exp6_rx
    pair_extep
+   pair_fep_soft
    pair_gauss
    pair_gayberne
    pair_gran
@@ -60,7 +61,6 @@ Pair Styles :h1
    pair_lj_long
    pair_lj_smooth
    pair_lj_smooth_linear
-   pair_lj_soft
    pair_lubricate
    pair_lubricateU
    pair_mdf

From 272ff1dbdf3a655ed24141ccffcd9cdd21a86606 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 11:20:12 -0500
Subject: [PATCH 212/405] link class2 soft-core pair styles from pair style
 overviews

---
 doc/src/Commands_pair.txt | 3 +++
 doc/src/pair_style.txt    | 3 +++
 2 files changed, 6 insertions(+)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 1c343698eb..ba1ae1fe53 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -119,8 +119,11 @@ OPT.
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html,
 "lj/charmmfsw/coul/long"_pair_charmm.html,
 "lj/class2 (gko)"_pair_class2.html,
+"lj/class2/soft"_pair_fep_soft.html,
 "lj/class2/coul/cut (ko)"_pair_class2.html,
+"lj/class2/coul/cut/soft"_pair_fep_soft.html,
 "lj/class2/coul/long (gko)"_pair_class2.html,
+"lj/class2/coul/long/soft"_pair_fep_soft.html,
 "lj/cubic (go)"_pair_lj_cubic.html,
 "lj/cut (gikot)"_pair_lj.html,
 "lj/cut/coul/cut (gko)"_pair_lj.html,
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 4c8b4876c8..8fe4a3debb 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -186,8 +186,11 @@ accelerated styles exist.
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting
 "lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics
 "lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
+"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core
 "lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
+"lj/class2/coul/cut/soft"_pair_fep_soft.html - COMPASS with cutoff Coulomb with a soft core
 "lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
+"lj/class2/coul/long/soft"_pair_fep_soft.html - COMPASS with long-range Coulomb with a soft core
 "lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point
 "lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
 "lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb

From 1927659fb1eeeb089483aff5f5e210d90c6273b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Jan 2019 17:55:37 +0100
Subject: [PATCH 213/405] fix cut-n-paste bug in extract_setting() method

---
 python/lammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps.py b/python/lammps.py
index a60b9420c8..c393ee7ec7 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -265,7 +265,7 @@ class lammps(object):
 
   def extract_setting(self, name):
     if name: name = name.encode()
-    self.lib.lammps_extract_atom.restype = c_int
+    self.lib.lammps_extract_setting.restype = c_int
     return int(self.lib.lammps_extract_setting(self.lmp,name))
 
   # extract global info

From f2aab01e9606e61195daee77febc0eee1317179c Mon Sep 17 00:00:00 2001
From: Agilio Padua <agilio.padua@gmail.com>
Date: Fri, 25 Jan 2019 15:04:52 +0100
Subject: [PATCH 214/405] Approximation in tail correction better explained

---
 doc/src/pair_fep_soft.txt | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt
index 864aebdedd..06781d07f0 100644
--- a/doc/src/pair_fep_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -319,13 +319,14 @@ interaction.
 
 NOTE: The analytical form of the tail corrections for energy and pressure used
 in the {lj/cut/soft} potentials are approximate, being identical to that of the
-corresponding non-soft potentials scaled by a factor lambda^n. For real-space
-cutoffs greater than 2.5 sigma and alpha_LJ = 0.5, the error affecting the tail
-correction is below 0.2% when lambda = 0 (worse case). This error disappears as
-lambda approaches 1. Note that this is the error affecting the long-range tail
-(itself a correction to the interaction energy) which includes other
-approximations, namely that the system is homogenous (local density equal the
-average density) beyond the cutoff.
+corresponding non-soft potentials scaled by a factor lambda^n. The errors due to
+this approximation should be negligible. For example, for a cutoff of 2.5 sigma
+this approximation leads to maximum relative errors in tail corrections of the
+order of 1e-4 for energy and virial (alpha_LJ = 0.5, n = 2). The error vanishes
+when lambda approaches 0 or 1. Note that these are the errors affecting the
+long-range tail (itself a correction to the interaction energy) which includes
+other approximations, namely that the system is homogenous (local density equal
+the average density) beyond the cutoff.
 
 The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html
 tail option for adding long-range tail corrections to energy and pressure.

From 21dac57c7c9b6c539f10f8417b69d1d2cbfdc871 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 26 Jan 2019 05:16:38 -0500
Subject: [PATCH 215/405] fix typo

---
 doc/src/compute_sna_atom.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index ab652daf83..efbf2e9ea3 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -24,7 +24,7 @@ twojmax = band limit for bispectrum components (non-negative integer) :l
 R_1, R_2,... = list of cutoff radii, one for each type (distance units) :l
 w_1, w_2,... = list of neighbor weights, one for each type  :l
 zero or more keyword/value pairs may be appended :l
-keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag}:l
+keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l
   {diagonal} value = {0} or {1} or {2} or {3}
      {0} = all j1, j2, j <= twojmax, j2 <= j1
      {1} = subset satisfying j1 == j2

From 8c323a70568dabbd5daae0458bc18177543072a1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 26 Jan 2019 05:58:41 -0500
Subject: [PATCH 216/405] fix issue in USER-PLUMED due to incorrectly copying
 strings

---
 src/USER-PLUMED/fix_plumed.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index f8b06fdbed..4bf5acedc5 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -214,7 +214,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // Define compute to calculate potential energy
 
   id_pe = new char[7];
-  id_pe = (char *) "plmd_pe";
+  strcpy(id_pe,"plmd_pe");
   char **newarg = new char*[3];
   newarg[0] = id_pe;
   newarg[1] = (char *) "all";
@@ -227,7 +227,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // Define compute to calculate pressure tensor
 
   id_press = new char[9];
-  id_press = (char *) "plmd_press";
+  strcpy(id_press,"plmd_press");
   newarg = new char*[5];
   newarg[0] = id_press;
   newarg[1] = (char *) "all";

From 53f600ea350b7c8dbb0b182f32b1fda4202d0ae6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 26 Jan 2019 09:55:48 -0500
Subject: [PATCH 217/405] use enable all available plumed modules when using
 download/compile mode

---
 cmake/CMakeLists.txt  | 7 ++++++-
 lib/plumed/Install.py | 2 +-
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index bef185df26..ec1205c8ff 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -562,7 +562,12 @@ if(PKG_USER-PLUMED)
       URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz
       URL_MD5 71ed465bdc7c2059e282dbda8d564e71
       BUILD_IN_SOURCE 1
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> ${CONFIGURE_REQUEST_PIC})
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
+                                               ${CONFIGURE_REQUEST_PIC}
+                                                --enable-modules=all
+                                               CXX=${CMAKE_MPI_CXX_COMPILER}
+                                               CC=${CMAKE_MPI_C_COMPILER}
+    )
     ExternalProject_get_property(plumed_build INSTALL_DIR)
     set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
     list(APPEND LAMMPS_DEPS plumed_build)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index f2b949e21d..30cd9a993b 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -98,7 +98,7 @@ if buildflag:
   # build plumed
   print("Building plumed ...")
   n_cpus = get_cpus()
-  cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
+  cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
   try:
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))

From 4fcfa4987a91a0b5d71fece61127f17c5b049be2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 28 Jan 2019 14:56:47 +0100
Subject: [PATCH 218/405] fix typo

---
 lib/plumed/Install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 30cd9a993b..51efd29957 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -115,7 +115,7 @@ if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
 os.symlink(os.path.join(homedir,'include'),'includelink')
 libpath=os.path.join(homedir,'lib64')
-if no os.path.exists(libpath): libpath=os.path.join(homedir,'lib')
+if not os.path.exists(libpath): libpath=os.path.join(homedir,'lib')
 os.symlink(libpath,'liblink')
 if os.path.isfile("Makefile.lammps.%s" % mode):
   print("Creating Makefile.lammps")

From b7ab017a76eb07019a748b5cdd7f7cc7f4fb947e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 28 Jan 2019 17:44:46 +0100
Subject: [PATCH 219/405] improve portability by using shutil.copyfile,
 os.path.join, and make -C

---
 lib/message/Install.py | 29 +++++++++++++----------------
 lib/mscg/Install.py    | 36 ++++++++++++++++++++++--------------
 2 files changed, 35 insertions(+), 30 deletions(-)

diff --git a/lib/message/Install.py b/lib/message/Install.py
index fb029c69c1..e053609b27 100644
--- a/lib/message/Install.py
+++ b/lib/message/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,shutil
 sys.path.append('..')
 from install_helpers import get_cpus,fullpath
 from argparse import ArgumentParser
@@ -50,16 +50,16 @@ zmqflag = args.zmq
 # copy appropriate Makefile.lammps.* to Makefile.lammps
 
 print("Building CSlib ...")
-srcdir = fullpath("./cslib/src")
+srcdir = fullpath(os.path.join("cslib","src"))
 
 if mpiflag and zmqflag:
-  cmd = "cd %s; make lib_parallel" % srcdir
+  cmd = "make -C %s lib_parallel" % srcdir
 elif mpiflag and not zmqflag:
-  cmd = "cd %s; make lib_parallel zmq=no" % srcdir
+  cmd = "make -C %s lib_parallel zmq=no" % srcdir
 elif not mpiflag and zmqflag:
-  cmd = "cd %s; make lib_serial" % srcdir
+  cmd = "make -C %s lib_serial" % srcdir
 elif not mpiflag and not zmqflag:
-  cmd = "cd %s; make lib_serial zmq=no" % srcdir
+  cmd = "make -C %s lib_serial zmq=no" % srcdir
   
 print(cmd)
 try:
@@ -69,14 +69,11 @@ except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
     sys.exit(1)
 
-if mpiflag: cmd = "cd %s; cp libcsmpi.a libmessage.a" % srcdir
-else: cmd = "cd %s; cp libcsnompi.a libmessage.a" % srcdir
-print(cmd)
-txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-print(txt.decode('UTF-8'))
+slb=os.path.join(srcdir,"libcsnompi.a")
+if mpiflag: slb = os.path.join(srcdir,"libcsmpi.a")
+shutil.copyfile(slb,os.path.join(srcdir,"libmessage.a"))
 
-if zmqflag: cmd = "cp Makefile.lammps.zmq Makefile.lammps"
-else: cmd = "cp Makefile.lammps.nozmq Makefile.lammps"
-print(cmd)
-txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-print(txt.decode('UTF-8'))
+smk="Makefile.lammps.nozmq"
+if zmqflag: smk="Makefile.lammps.zmq"
+shutil.copyfile(smk,"Makefile.lammps")
+print("Using %s for Makefile.lammps" % smk)
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index e329b5dc52..48108a832e 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -47,7 +47,7 @@ pgroup.add_argument("-p", "--path",
                     help="specify folder of existing MSCG installation")
 parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
                     help="set version of MSCG to download and build (default: %s)" % version)
-parser.add_argument("-m", "--machine", default=machine, choices=['g++_simple','intel_simple','lapack', 'mac'],
+parser.add_argument("-m", "--machine", default=machine, choices=['mpi','serial','g++_simple','intel_simple','lapack', 'mac'],
                     help="set machine suffix specifies which src/Make/Makefile.suffix to use. (default: %s)" % machine)
 
 args = parser.parse_args()
@@ -66,7 +66,7 @@ mscgver = args.version
 # settings
 
 url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver
-tarfile = "MS-CG-%s.tar.gz" % mscgver
+tarname = "MS-CG-%s.tar.gz" % mscgver
 tardir = "MSCG-release-%s" % mscgver
 
 homepath = fullpath('.')
@@ -81,32 +81,40 @@ if pathflag:
 
 if buildflag:
   print("Downloading MS-CG ...")
-  geturl(url,os.path.join(homepath,tarfile))
+  tarname = os.path.join(homepath,tarname)
+  geturl(url,tarname)
 
   print("Unpacking MS-CG tarfile ...")
-  if os.path.exists("%s/%s" % (homepath,tardir)):
-    shutil.rmtree("%s/%s" % (homepath,tardir))
-  cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarfile)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s/%s" % (homepath,tarfile))
+
+  if os.path.exists(os.path.join(homepath,tardir)):
+    shutil.rmtree(os.path.join(homepath,tardir))
+  
+  if tarfile.is_tarfile(tarname):
+    tgz = tarfile.open(tarname)
+    tgz.extractall(path=homepath)
+    os.remove(tarname)
+  else:
+    sys.exit("File %s is not a supported archive",tarname)
+
   if os.path.basename(homedir) != tardir:
     if os.path.exists(homedir):
       shutil.rmtree(homedir)
-    os.rename("%s/%s" % (homepath,tardir),homedir)
+    os.rename(os.path.join(homepath,tardir),homedir)
 
 # build MS-CG
 
 if buildflag:
   print("Building MS-CG ...")
-  if os.path.exists("%s/src/Make/Makefile.%s" % (homedir,msuffix)):
-    cmd = 'cd "%s/src"; cp Make/Makefile.%s .; make -f Makefile.%s' % \
-        (homedir,msuffix,msuffix)
+  mkf="Makefile.%s" % msuffix
+  mkp=os.path.join(homedir,'src','Make',mkf)
+  if os.path.exists(mkp):
+    shutil.copyfile(mkp,os.path.join(homedir,'src',mkf))
   elif os.path.exists("Makefile.%s" % msuffix):
-    cmd = 'cd "%s/src"; cp ../../Makefile.%s .; make -f Makefile.%s' % \
-        (homedir,msuffix,msuffix)
+    shutil.copyfile("Makefile.%s" % msuffix,os.path.join(homedir,'src',mkf))
   else:
     sys.exit("Cannot find Makefile.%s" % msuffix)
   try:
+    cmd = 'make -C %s -f Makefile.%s' % (os.path.join(homedir,'src'),msuffix)
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:

From 54b9a1335cfebc68fbf282fcaaa9b34222435403 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 28 Jan 2019 11:29:28 -0700
Subject: [PATCH 220/405] Add Kokkos version of angle_cosine

---
 doc/src/Commands_bond.txt          |   2 +-
 doc/src/angle_cosine.txt           |   1 +
 src/KOKKOS/Install.sh              |   2 +
 src/KOKKOS/angle_cosine_kokkos.cpp | 394 +++++++++++++++++++++++++++++
 src/KOKKOS/angle_cosine_kokkos.h   |  90 +++++++
 src/MOLECULE/angle_cosine.cpp      |   2 +-
 src/MOLECULE/angle_cosine.h        |   6 +-
 7 files changed, 492 insertions(+), 5 deletions(-)
 create mode 100644 src/KOKKOS/angle_cosine_kokkos.cpp
 create mode 100644 src/KOKKOS/angle_cosine_kokkos.h

diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt
index 3b79612e76..3d889ac08e 100644
--- a/doc/src/Commands_bond.txt
+++ b/doc/src/Commands_bond.txt
@@ -61,7 +61,7 @@ OPT.
 "charmm (iko)"_angle_charmm.html,
 "class2 (ko)"_angle_class2.html,
 "class2/p6"_angle_class2.html,
-"cosine (o)"_angle_cosine.html,
+"cosine (ko)"_angle_cosine.html,
 "cosine/buck6d"_angle_cosine_buck6d.html,
 "cosine/delta (o)"_angle_cosine_delta.html,
 "cosine/periodic (o)"_angle_cosine_periodic.html,
diff --git a/doc/src/angle_cosine.txt b/doc/src/angle_cosine.txt
index 80cf8ae8f1..93fed32c38 100644
--- a/doc/src/angle_cosine.txt
+++ b/doc/src/angle_cosine.txt
@@ -8,6 +8,7 @@
 
 angle_style cosine command :h3
 angle_style cosine/omp command :h3
+angle_style cosine/kk command :h3
 
 [Syntax:]
 
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 321fa34ad7..7c465128d8 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -49,6 +49,8 @@ action angle_charmm_kokkos.cpp angle_charmm.cpp
 action angle_charmm_kokkos.h angle_charmm.h
 action angle_class2_kokkos.cpp angle_class2.cpp 
 action angle_class2_kokkos.h angle_class2.h
+action angle_cosine_kokkos.cpp angle_cosine.cpp 
+action angle_cosine_kokkos.h angle_cosine.h
 action angle_harmonic_kokkos.cpp angle_harmonic.cpp 
 action angle_harmonic_kokkos.h angle_harmonic.h 
 action atom_kokkos.cpp
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
new file mode 100644
index 0000000000..d22ad20f55
--- /dev/null
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -0,0 +1,394 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include "angle_cosine_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleCosineKokkos<DeviceType>::AngleCosineKokkos(LAMMPS *lmp) : AngleCosine(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleCosineKokkos<DeviceType>::~AngleCosineKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCosineKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
+  //atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  //  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  //  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  neighborKK->k_anglelist.template sync<DeviceType>();
+  anglelist = neighborKK->k_anglelist.template view<DeviceType>();
+  int nanglelist = neighborKK->nanglelist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<1,1> >(0,nanglelist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<0,1> >(0,nanglelist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<1,0> >(0,nanglelist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<0,0> >(0,nanglelist),*this);
+    }
+  }
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleCosineKokkos<DeviceType>::operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = anglelist(n,0);
+  const int i2 = anglelist(n,1);
+  const int i3 = anglelist(n,2);
+  const int type = anglelist(n,3);
+
+  // 1st bond
+
+  const F_FLOAT delx1 = x(i1,0) - x(i2,0);
+  const F_FLOAT dely1 = x(i1,1) - x(i2,1);
+  const F_FLOAT delz1 = x(i1,2) - x(i2,2);
+
+  const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  const F_FLOAT r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  const F_FLOAT delx2 = x(i3,0) - x(i2,0);
+  const F_FLOAT dely2 = x(i3,1) - x(i2,1);
+  const F_FLOAT delz2 = x(i3,2) - x(i2,2);
+
+  const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  const F_FLOAT r2 = sqrt(rsq2);
+
+  // c = cosine of angle
+
+  F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  // force & energy
+
+  F_FLOAT eangle = 0.0;
+  if (eflag) eangle = d_k[type]*(1.0+c);
+
+  const F_FLOAT a = d_k[type];
+  const F_FLOAT a11 = a*c / rsq1;
+  const F_FLOAT a12 = -a / (r1*r2);
+  const F_FLOAT a22 = a*c / rsq2;
+
+  F_FLOAT f1[3],f3[3];
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  // apply force to each of 3 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= f1[0] + f3[0];
+    a_f(i2,1) -= f1[1] + f3[1];
+    a_f(i2,2) -= f1[2] + f3[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleCosineKokkos<DeviceType>::operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCosineKokkos<DeviceType>::allocate()
+{
+  AngleCosine::allocate();
+
+  int n = atom->nangletypes;
+  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleCosine::k",n+1);
+  d_k = k_k.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCosineKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  AngleCosine::coeff(narg, arg);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++)
+    k_k.h_view[i] = k[i];
+
+  k_k.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCosineKokkos<DeviceType>::read_restart(FILE *fp)
+{
+  AngleCosine::read_restart(fp);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++)
+    k_k.h_view[i] = k[i];
+
+  k_k.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void AngleCosineKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const
+{
+  E_FLOAT eanglethird;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += eangle;
+      else {
+        eanglethird = THIRD*eangle;
+
+        if (i < nlocal) ev.evdwl += eanglethird;
+        if (j < nlocal) ev.evdwl += eanglethird;
+        if (k < nlocal) ev.evdwl += eanglethird;
+      }
+    }
+    if (eflag_atom) {
+      eanglethird = THIRD*eangle;
+
+      if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;
+      if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;
+      if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx1*f1[0] + delx2*f3[0];
+    v[1] = dely1*f1[1] + dely2*f3[1];
+    v[2] = delz1*f1[2] + delz2*f3[2];
+    v[3] = delx1*f1[1] + delx2*f3[1];
+    v[4] = delx1*f1[2] + delx2*f3[2];
+    v[5] = dely1*f1[2] + dely2*f3[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (k < nlocal) {
+          ev.v[0] += THIRD*v[0];
+
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += THIRD*v[0];
+        v_vatom(i,1) += THIRD*v[1];
+        v_vatom(i,2) += THIRD*v[2];
+        v_vatom(i,3) += THIRD*v[3];
+        v_vatom(i,4) += THIRD*v[4];
+        v_vatom(i,5) += THIRD*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += THIRD*v[0];
+        v_vatom(j,1) += THIRD*v[1];
+        v_vatom(j,2) += THIRD*v[2];
+        v_vatom(j,3) += THIRD*v[3];
+        v_vatom(j,4) += THIRD*v[4];
+        v_vatom(j,5) += THIRD*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        v_vatom(k,0) += THIRD*v[0];
+        v_vatom(k,1) += THIRD*v[1];
+        v_vatom(k,2) += THIRD*v[2];
+        v_vatom(k,3) += THIRD*v[3];
+        v_vatom(k,4) += THIRD*v[4];
+        v_vatom(k,5) += THIRD*v[5];
+
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class AngleCosineKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class AngleCosineKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h
new file mode 100644
index 0000000000..8ea6719814
--- /dev/null
+++ b/src/KOKKOS/angle_cosine_kokkos.h
@@ -0,0 +1,90 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(cosine/kk,AngleCosineKokkos<LMPDeviceType>)
+AngleStyle(cosine/kk/device,AngleCosineKokkos<LMPDeviceType>)
+AngleStyle(cosine/kk/host,AngleCosineKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_ANGLE_COSINE_KOKKOS_H
+#define LMP_ANGLE_COSINE_KOKKOS_H
+
+#include "angle_cosine.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagAngleCosineCompute{};
+
+template<class DeviceType>
+class AngleCosineKokkos : public AngleCosine {
+
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+
+  AngleCosineKokkos(class LAMMPS *);
+  virtual ~AngleCosineKokkos();
+  void compute(int, int);
+  void coeff(int, char **);
+  void read_restart(FILE *);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d anglelist;
+
+  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
+  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp
index 7fb7ce4c27..18763e1b76 100644
--- a/src/MOLECULE/angle_cosine.cpp
+++ b/src/MOLECULE/angle_cosine.cpp
@@ -36,7 +36,7 @@ AngleCosine::AngleCosine(LAMMPS *lmp) : Angle(lmp) {}
 
 AngleCosine::~AngleCosine()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
   }
diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h
index ac50a67468..f2406bc5dd 100644
--- a/src/MOLECULE/angle_cosine.h
+++ b/src/MOLECULE/angle_cosine.h
@@ -30,17 +30,17 @@ class AngleCosine : public Angle {
   AngleCosine(class LAMMPS *);
   virtual ~AngleCosine();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   double equilibrium_angle(int);
   void write_restart(FILE *);
-  void read_restart(FILE *);
+  virtual void read_restart(FILE *);
   void write_data(FILE *);
   double single(int, int, int, int);
 
  protected:
   double *k;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }

From 0cae619320a08ea26ce2e4e2810535003dd6fdc3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 28 Jan 2019 15:41:08 -0500
Subject: [PATCH 221/405] increase portability by using python modules instead
 of subprocesses

---
 lib/scafacos/Install.py | 38 +++++++++++++++++++-------------------
 1 file changed, 19 insertions(+), 19 deletions(-)

diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 3bbda90478..38b45af193 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -4,7 +4,7 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
+import sys,os,re,subprocess,shutil,tarfile
 sys.path.append('..')
 from install_helpers import fullpath,geturl,get_cpus,checkmd5sum
 from argparse import ArgumentParser
@@ -58,14 +58,14 @@ pathflag = args.path != None
 version = args.version
 
 homepath = fullpath(".")
-scafacospath = "%s/scafacos-%s" % (homepath,version)
+scafacospath = os.path.join(homepath,"scafacos-%s" % version)
 
 if pathflag:
   scafacospath = args.path
-  if not os.path.isdir("%s/include" % scafacospath):
+  if not os.path.isdir(os.path.join(scafacospath,"include")):
     sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath)
-  if (not os.path.isdir("%s/lib64" % scafacospath)) \
-     and (not os.path.isdir("%s/lib" % scafacospath)):
+  if (not os.path.isdir(os.path.join(scafacospath,"lib64"))) \
+     and (not os.path.isdir(os.path.join(scafacospath,"lib"))):
     sys.exit("ScaFaCoS lib path for %s does not exist" % scafacospath)
   scafacospath = fullpath(scafacospath)
 
@@ -83,14 +83,18 @@ if buildflag:
   print("Unpacking ScaFaCoS tarball ...")
   if os.path.exists(scafacospath):
     shutil.rmtree(scafacospath)
-  cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,scafacospath)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove("%s.tar.gz" % scafacospath)
+  tarname = os.path.join(homepath,"%s.tar.gz" % scafacospath)
+  if tarfile.is_tarfile(tarname):
+    tgz=tarfile.open(tarname)
+    tgz.extractall(path=homepath)
+    os.remove(tarname)
+  else:
+    sys.exit("File %s is not a supported archive" % tarname)
 
   # build ScaFaCoS
   print("Building ScaFaCoS ...")
   n_cpu = get_cpus()
-  cmd = 'cd "%s"; ./configure --prefix="%s/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath,homepath,n_cpu)
+  cmd = 'cd "%s"; ./configure --prefix="%s" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath,os.path.join(homepath,'build'),n_cpu)
   try:
     txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     print(txt.decode('UTF-8'))
@@ -105,15 +109,11 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
 if buildflag:
-  cmd = 'ln -s "%s/build/include" includelink' % homepath
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  cmd = 'ln -s "%s/build/lib" liblink' % homepath
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  os.symlink(os.path.join(homepath,'build','include'),'includelink')
+  os.symlink(os.path.join(homepath,'build','lib'),'liblink')
 else:
-  cmd = 'ln -s "%s/include" includelink' % scafacospath
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if os.path.isdir("%s/lib64" % scafacospath):
-    cmd = 'ln -s "%s/lib64" liblink' % scafacospath
+  os.symlink(os.path.join(scafacospath,'include'),'includelink')
+  if os.path.isdir(os.path.join(scafacospath,"lib64")):
+    os.symlink(os.path.join(scafacospath,'lib64'),'liblink')
   else:
-    cmd = 'ln -s "%s/lib" liblink' % scafacospath
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    os.symlink(os.path.join(scafacospath,'lib'),'liblink')

From 1465352454c6f10cb0e29aca3b7edda3fcbee168 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 28 Jan 2019 17:37:05 -0500
Subject: [PATCH 222/405] some cleanups and small bugfixes to conform better
 with python conventions

---
 lib/Install.py          |  38 +--
 lib/gpu/Install.py      |  47 ++--
 lib/kim/Install.py      |  84 +++---
 lib/latte/Install.py    |  45 ++--
 lib/message/Install.py  |  39 +--
 lib/mscg/Install.py     |  62 ++---
 lib/plumed/Install.py   |  63 ++---
 lib/pylint.rc           | 564 ++++++++++++++++++++++++++++++++++++++++
 lib/scafacos/Install.py |  53 ++--
 lib/smd/Install.py      |  40 +--
 lib/voronoi/Install.py  |  45 ++--
 11 files changed, 846 insertions(+), 234 deletions(-)
 create mode 100644 lib/pylint.rc

diff --git a/lib/Install.py b/lib/Install.py
index 605356d494..d5c41f9ad0 100644
--- a/lib/Install.py
+++ b/lib/Install.py
@@ -1,19 +1,22 @@
 #!/usr/bin/env python
 
-# install.py tool to do a generic build of a library
-# soft linked to by many of the lib/Install.py files
-# used to automate the steps described in the corresponding lib/README
+"""
+Install.py tool to do a generic build of a library
+soft linked to by many of the lib/Install.py files
+used to automate the steps described in the corresponding lib/README
+"""
 
 from __future__ import print_function
-import sys,os,subprocess
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath
+import sys, os, subprocess
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import get_cpus, fullpath
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
-help = """
+HELP = """
 Syntax from src dir: make lib-libname args="-m machine -e suffix"
 Syntax from lib dir: python Install.py -m machine -e suffix
 
@@ -39,10 +42,11 @@ args = parser.parse_args()
 # print help message and exit, if neither build nor path options are given
 if not args.machine and not args.extramake:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 machine = args.machine
-extraflag = args.extramake
+extraflag = not args.extramake
+suffix = args.extramake
 
 # set lib from working dir
 
@@ -53,10 +57,10 @@ lib = os.path.basename(cwd)
 # reset EXTRAMAKE if requested
 
 if not os.path.exists("Makefile.%s" % machine):
-  sys.exit("lib/%s/Makefile.%s does not exist" % (lib,machine))
+  sys.exit("lib/%s/Makefile.%s does not exist" % (lib, machine))
 
-lines = open("Makefile.%s" % machine,'r').readlines()
-fp = open("Makefile.auto",'w')
+lines = open("Makefile.%s" % machine, 'r').readlines()
+fp = open("Makefile.auto", 'w')
 
 has_extramake = False
 for line in lines:
@@ -64,7 +68,7 @@ for line in lines:
   if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=':
     has_extramake = True
     if extraflag:
-      line = line.replace(words[2],"Makefile.lammps.%s" % suffix)
+      line = line.replace(words[2], "Makefile.lammps.%s" % suffix)
   fp.write(line)
 
 fp.close()
@@ -75,14 +79,16 @@ n_cpus = get_cpus()
 print("Building lib%s.a ..." % lib)
 cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
 try:
-  txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
+  txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT)
   print(txt.decode('UTF-8'))
 except subprocess.CalledProcessError as e:
   print("Make failed with:\n %s" % e.output.decode('UTF-8'))
   sys.exit(1)
 
-if os.path.exists("lib%s.a" % lib): print("Build was successful")
-else: sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
+if os.path.exists("lib%s.a" % lib):
+  print("Build was successful")
+else:
+  sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib))
 
 if has_extramake and not os.path.exists("Makefile.lammps"):
   print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib)
diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index 36024120ab..69a434e228 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -1,20 +1,23 @@
 #!/usr/bin/env python
 
-# Install.py tool to build the GPU library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to build the GPU library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,subprocess,shutil
+import sys, os, subprocess, shutil
+from argparse import ArgumentParser
+
 sys.path.append('..')
 from install_helpers import get_cpus
-from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-gpu args="-m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix"
 Syntax from lib dir: python Install.py -m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix
 
@@ -41,10 +44,10 @@ parser.add_argument("-b", "--build", action="store_true",
 parser.add_argument("-m", "--machine", default='linux',
                     help="suffix of Makefile.machine used as base for customizing Makefile.auto")
 parser.add_argument("-a", "--arch", default='sm_30',
-                    choices=['sm_12','sm_13','sm_20','sm_21','sm_30','sm_35','sm_37',
-                             'sm_50','sm_52','sm_60','sm_61','sm_70','sm_75'],
+                    choices=['sm_12', 'sm_13', 'sm_20', 'sm_21', 'sm_30', 'sm_35', 'sm_37',
+                             'sm_50', 'sm_52', 'sm_60', 'sm_61', 'sm_70', 'sm_75'],
                     help="set GPU architecture and instruction set (default: 'sm_30')")
-parser.add_argument("-p", "--precision", default='mixed', choices=['single','mixed','double'],
+parser.add_argument("-p", "--precision", default='mixed', choices=['single', 'mixed', 'double'],
                     help="set GPU kernel precision mode (default: mixed)")
 parser.add_argument("-e", "--extramake", default='standard',
                     help="set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.<extramake>")
@@ -56,9 +59,9 @@ parser.add_argument("-o", "--output",
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor output options are given
-if args.build == False and not args.output:
+if not args.build and not args.output:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 hflag = 0
 eflag = 0
@@ -71,9 +74,12 @@ if args.build:
 isuffix = args.machine
 arch = args.arch
 
-if args.precision == "double": precstr = "-D_DOUBLE_DOUBLE"
-elif args.precision == "mixed": precstr = "-D_SINGLE_DOUBLE"
-else: precstr = "-D_SINGLE_SINGLE"
+if args.precision == "double":
+  precstr = "-D_DOUBLE_DOUBLE"
+elif args.precision == "mixed":
+  precstr = "-D_SINGLE_DOUBLE"
+else:
+  precstr = "-D_SINGLE_SINGLE"
 
 lmpsuffix = args.extramake
 
@@ -91,8 +97,8 @@ if args.output:
 if not os.path.exists("Makefile.%s" % isuffix):
   sys.exit("lib/gpu/Makefile.%s does not exist" % isuffix)
 
-lines = open("Makefile.%s" % isuffix,'r').readlines()
-fp = open("Makefile.auto",'w')
+lines = open("Makefile.%s" % isuffix, 'r').readlines()
+fp = open("Makefile.auto", 'w')
 
 for line in lines:
   words = line.split()
@@ -101,13 +107,13 @@ for line in lines:
     continue
 
   if hflag and words[0] == "CUDA_HOME" and words[1] == '=':
-    line = line.replace(words[2],hdir)
+    line = line.replace(words[2], hdir)
   if words[0] == "CUDA_ARCH" and words[1] == '=':
-    line = line.replace(words[2],"-arch=%s" % arch)
+    line = line.replace(words[2], "-arch=%s" % arch)
   if words[0] == "CUDA_PRECISION" and words[1] == '=':
-    line = line.replace(words[2],precstr)
+    line = line.replace(words[2], precstr)
   if eflag and words[0] == "EXTRAMAKE" and words[1] == '=':
-    line = line.replace(words[2],"Makefile.lammps.%s" % lmpsuffix)
+    line = line.replace(words[2], "Makefile.lammps.%s" % lmpsuffix)
 
   fp.write(line)
 fp.close()
@@ -122,7 +128,7 @@ if makeflag:
   n_cpus = get_cpus()
   cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
   try:
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -138,4 +144,3 @@ if makeflag:
 if outflag:
   print("Creating new Makefile.%s" % osuffix)
   shutil.copyfile("Makefile.auto", "Makefile.%s" % osuffix)
-
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index b2b381ec01..7031fbd473 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# install.py tool to download, compile, and setup the kim-api library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, compile, and setup the kim-api library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
-sys.path.append('..')
-from install_helpers import fullpath,geturl
+import sys, os, subprocess, shutil
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -19,7 +22,7 @@ version = "kim-api-v1.9.5"
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-kim args="-b -v version  -a kim-name"
                  or: make lib-kim args="-b -a everything"
                  or: make lib-kim args="-n -a kim-name"
@@ -64,13 +67,13 @@ parser.add_argument("-vv", "--verbose", action="store_true",
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path and args.nobuild == False:
+if not args.build and not args.path and not args.nobuild:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 buildflag = args.build
-pathflag = args.path != None
-addflag = args.add != None
+pathflag = args.path is not None
+addflag = args.add is not None
 addmodelname = args.add
 everythingflag = False
 if addflag and addmodelname == "everything":
@@ -81,7 +84,8 @@ verboseflag = args.verbose
 if pathflag:
   buildflag = False
   kimdir = args.path
-  if not os.path.isdir(kimdir): sys.exit("KIM API path %s does not exist" % kimdir)
+  if not os.path.isdir(kimdir):
+    sys.exit("KIM API path %s does not exist" % kimdir)
   kimdir = fullpath(kimdir)
 
 url = "https://s3.openkim.org/kim-api/%s.txz" % version
@@ -96,7 +100,7 @@ if pathflag:
     mkfile.write("print_dir:\n")
     mkfile.write("	@printf $(KIM_INSTALL_DIR)\n")
 
-  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir,kimdir))
+  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir, kimdir))
 else:
   kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
   if args.nobuild and not os.path.isdir(kimdir):
@@ -119,55 +123,60 @@ if buildflag:
     mkfile.write("print_dir:\n")
     mkfile.write("	@printf $(KIM_INSTALL_DIR)\n")
 
-  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir,kimdir))
+  print("Created %s/Makefile.KIM_DIR\n  using %s" % (thisdir, kimdir))
 
   # download entire kim-api tarball
 
   print("Downloading kim-api tarball ...")
-  geturl(url,"%s/%s.txz" % (thisdir,version))
+  geturl(url, "%s/%s.txz" % (thisdir, version))
   print("Unpacking kim-api tarball ...")
-  cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # configure kim-api
 
   print("Configuring kim-api ...")
-  cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir, version, kimdir)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # build kim-api
   print("Building kim-api ...")
-  cmd = 'cd "%s/%s"; make' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print(txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s"; make' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
 
   # install kim-api
 
   print("Installing kim-api ...")
-  cmd = 'cd "%s/%s"; make install' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print(txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s"; make install' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
 
   # remove source files
 
   print("Building and installing example Models")
-  cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
-  cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
 
   print("Removing kim-api source and build files ...")
-  cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # add all OpenKIM models, if desired
   if everythingflag:
     print("Adding all OpenKIM models, this will take a while ...")
     cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir)
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-    if verboseflag: print(txt.decode("UTF-8"))
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+    if verboseflag:
+      print(txt.decode("UTF-8"))
 
 # add single OpenKIM model
 if addflag:
@@ -175,12 +184,13 @@ if addflag:
   makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR")
   if os.path.isfile(makefile_path):
     cmd = 'make --no-print-directory -f %s print_dir' % makefile_path
-    kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    kimdir = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   if not os.path.isdir(kimdir):
     sys.exit("\nkim-api is not installed")
 
   # download single model
   cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 4f2901933b..25c12aeb40 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the LATTE library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, build, and link to the LATTE library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil,tarfile
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
+import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl, checkmd5sum
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -26,7 +29,7 @@ checksums = { \
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-latte args="-b"
                  or: make lib-latte args="-p /usr/local/latte"
                  or: make lib-latte args="-m gfortran"
@@ -49,7 +52,7 @@ pgroup.add_argument("-b", "--build", action="store_true",
                     help="download and build the LATTE library")
 pgroup.add_argument("-p", "--path",
                     help="specify folder of existing LATTE installation")
-parser.add_argument("-m", "--machine", choices=['gfortran','ifort','linalg','serial','mpi'],
+parser.add_argument("-m", "--machine", choices=['gfortran', 'ifort', 'linalg', 'serial', 'mpi'],
                     help="suffix of a Makefile.lammps.* file used for linking LAMMPS with this library")
 parser.add_argument("-v", "--version", default=version,
                     help="set version of LATTE to download and build (default: %s)" % version)
@@ -57,21 +60,22 @@ parser.add_argument("-v", "--version", default=version,
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 homepath = fullpath(".")
 
 buildflag = args.build
-pathflag = args.path != None
+pathflag = args.path is not None
 version = args.version
-suffixflag = args.machine != None
+suffixflag = args.machine is not None
 suffix = args.machine
 
 if pathflag:
   lattedir = args.path
-  if not os.path.isdir(lattedir): sys.exit("LATTE path %s does not exist" % lattedir)
+  if not os.path.isdir(lattedir):
+    sys.exit("LATTE path %s does not exist" % lattedir)
   lattedir = fullpath(lattedir)
 
 homedir = "LATTE-%s" % version
@@ -79,17 +83,17 @@ homedir = "LATTE-%s" % version
 if buildflag:
   url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
   lattepath = fullpath(homepath)
-  lattedir = os.path.join(lattepath,homedir)
+  lattedir = os.path.join(lattepath, homedir)
 
 # download and unpack LATTE tarball
 
 if buildflag:
   print("Downloading LATTE ...")
-  geturl(url,"LATTE.tar.gz")
+  geturl(url, "LATTE.tar.gz")
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version],'LATTE.tar.gz'):
+    if not checkmd5sum(checksums[version], 'LATTE.tar.gz'):
       sys.exit("Checksum for LATTE library does not match")
 
   print("Unpacking LATTE ...")
@@ -106,7 +110,7 @@ if buildflag:
   print("Building LATTE ...")
   cmd = 'cd "%s"; make' % lattedir
   try:
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -120,14 +124,15 @@ if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
 if os.path.isfile("filelink.o") or os.path.islink("filelink.o"):
   os.remove("filelink.o")
-os.symlink(os.path.join(lattedir,'src'),'includelink')
-os.symlink(lattedir,'liblink')
-os.symlink(os.path.join(lattedir,'src','latte_c_bind.o'),'filelink.o')
+os.symlink(os.path.join(lattedir, 'src'), 'includelink')
+os.symlink(lattedir, 'liblink')
+os.symlink(os.path.join(lattedir, 'src', 'latte_c_bind.o'), 'filelink.o')
 
 # copy Makefile.lammps.suffix to Makefile.lammps
 
 if suffixflag or not os.path.exists("Makefile.lammps"):
-  if suffix == None: suffix = 'gfortran'
+  if suffix is None:
+    suffix = 'gfortran'
   print("Creating Makefile.lammps")
   if os.path.exists("Makefile.lammps.%s" % suffix):
     shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps')
diff --git a/lib/message/Install.py b/lib/message/Install.py
index e053609b27..829d58b5f8 100644
--- a/lib/message/Install.py
+++ b/lib/message/Install.py
@@ -1,20 +1,23 @@
 #!/usr/bin/env python
 
-# Install.py tool to build the CSlib library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to build the CSlib library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath
+import sys, os, subprocess, shutil
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-message args="-m"
                  or: make lib-message args="-s -z"
 Syntax from lib dir: python Install.py -m
@@ -37,9 +40,9 @@ parser.add_argument("-z", "--zmq", default=False, action="store_true",
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.mpi == False and args.serial == False:
+if not args.mpi and not args.serial:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 mpiflag = args.mpi
 serialflag = args.serial
@@ -50,7 +53,7 @@ zmqflag = args.zmq
 # copy appropriate Makefile.lammps.* to Makefile.lammps
 
 print("Building CSlib ...")
-srcdir = fullpath(os.path.join("cslib","src"))
+srcdir = fullpath(os.path.join("cslib", "src"))
 
 if mpiflag and zmqflag:
   cmd = "make -C %s lib_parallel" % srcdir
@@ -60,20 +63,22 @@ elif not mpiflag and zmqflag:
   cmd = "make -C %s lib_serial" % srcdir
 elif not mpiflag and not zmqflag:
   cmd = "make -C %s lib_serial zmq=no" % srcdir
-  
+
 print(cmd)
 try:
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
   print(txt.decode('UTF-8'))
 except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
     sys.exit(1)
 
-slb=os.path.join(srcdir,"libcsnompi.a")
-if mpiflag: slb = os.path.join(srcdir,"libcsmpi.a")
-shutil.copyfile(slb,os.path.join(srcdir,"libmessage.a"))
+slb = os.path.join(srcdir, "libcsnompi.a")
+if mpiflag:
+  slb = os.path.join(srcdir, "libcsmpi.a")
+shutil.copyfile(slb, os.path.join(srcdir, "libmessage.a"))
 
-smk="Makefile.lammps.nozmq"
-if zmqflag: smk="Makefile.lammps.zmq"
-shutil.copyfile(smk,"Makefile.lammps")
+smk = "Makefile.lammps.nozmq"
+if zmqflag:
+  smk = "Makefile.lammps.zmq"
+shutil.copyfile(smk, "Makefile.lammps")
 print("Using %s for Makefile.lammps" % smk)
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index 48108a832e..9d18b7c083 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -1,15 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the MS-CG library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, build, and link to the MS-CG library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil,tarfile
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath,get_cpus,geturl
-
+import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -20,7 +22,7 @@ machine = "g++_simple"
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-mscg args="-p [path] -m [suffix] -v [version]"
                  or: make lib-mscg args="-b -m [suffix]"
 Syntax from lib dir: python Install.py -p [path]  -m [suffix] -v [version]
@@ -47,19 +49,19 @@ pgroup.add_argument("-p", "--path",
                     help="specify folder of existing MSCG installation")
 parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
                     help="set version of MSCG to download and build (default: %s)" % version)
-parser.add_argument("-m", "--machine", default=machine, choices=['mpi','serial','g++_simple','intel_simple','lapack', 'mac'],
+parser.add_argument("-m", "--machine", default=machine, choices=['mpi', 'serial', 'g++_simple', 'intel_simple', 'lapack', 'mac'],
                     help="set machine suffix specifies which src/Make/Makefile.suffix to use. (default: %s)" % machine)
 
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 buildflag = args.build
-pathflag = args.path != None
-mscgpath= args.path
+pathflag = args.path is not None
+mscgpath = args.path
 msuffix = args.machine
 mscgver = args.version
 
@@ -70,7 +72,7 @@ tarname = "MS-CG-%s.tar.gz" % mscgver
 tardir = "MSCG-release-%s" % mscgver
 
 homepath = fullpath('.')
-homedir = os.path.join(homepath,tardir)
+homedir = os.path.join(homepath, tardir)
 
 if pathflag:
     if not os.path.isdir(mscgpath):
@@ -81,41 +83,41 @@ if pathflag:
 
 if buildflag:
   print("Downloading MS-CG ...")
-  tarname = os.path.join(homepath,tarname)
-  geturl(url,tarname)
+  tarname = os.path.join(homepath, tarname)
+  geturl(url, tarname)
 
   print("Unpacking MS-CG tarfile ...")
 
-  if os.path.exists(os.path.join(homepath,tardir)):
-    shutil.rmtree(os.path.join(homepath,tardir))
-  
+  if os.path.exists(os.path.join(homepath, tardir)):
+    shutil.rmtree(os.path.join(homepath, tardir))
+
   if tarfile.is_tarfile(tarname):
     tgz = tarfile.open(tarname)
     tgz.extractall(path=homepath)
     os.remove(tarname)
   else:
-    sys.exit("File %s is not a supported archive",tarname)
+    sys.exit("File %s is not a supported archive", tarname)
 
   if os.path.basename(homedir) != tardir:
     if os.path.exists(homedir):
       shutil.rmtree(homedir)
-    os.rename(os.path.join(homepath,tardir),homedir)
+    os.rename(os.path.join(homepath, tardir), homedir)
 
 # build MS-CG
 
 if buildflag:
   print("Building MS-CG ...")
-  mkf="Makefile.%s" % msuffix
-  mkp=os.path.join(homedir,'src','Make',mkf)
+  mkf = "Makefile.%s" % msuffix
+  mkp = os.path.join(homedir, 'src', 'Make', mkf)
   if os.path.exists(mkp):
-    shutil.copyfile(mkp,os.path.join(homedir,'src',mkf))
+    shutil.copyfile(mkp, os.path.join(homedir, 'src', mkf))
   elif os.path.exists("Makefile.%s" % msuffix):
-    shutil.copyfile("Makefile.%s" % msuffix,os.path.join(homedir,'src',mkf))
+    shutil.copyfile("Makefile.%s" % msuffix, os.path.join(homedir, 'src', mkf))
   else:
     sys.exit("Cannot find Makefile.%s" % msuffix)
   try:
-    cmd = 'make -C %s -f Makefile.%s' % (os.path.join(homedir,'src'),msuffix)
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    cmd = 'make -C %s -f Makefile.%s' % (os.path.join(homedir, 'src'), msuffix)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -124,9 +126,9 @@ if buildflag:
   if not os.path.exists("Makefile.lammps"):
     print("Creating Makefile.lammps")
     if os.path.exists("Makefile.lammps.%s" % msuffix):
-      shutil.copyfile('Makefile.lammps.%s' % msuffix,'Makefile.lammps')
+      shutil.copyfile('Makefile.lammps.%s' % msuffix, 'Makefile.lammps')
     else:
-      shutil.copyfile('Makefile.lammps.default','Makefile.lammps')
+      shutil.copyfile('Makefile.lammps.default', 'Makefile.lammps')
   else: print("Makefile.lammps exists. Please check its settings")
 
 # create 2 links in lib/mscg to MS-CG src dir
@@ -136,5 +138,5 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-os.symlink(os.path.join(homedir,'src'),'includelink')
-os.symlink(os.path.join(homedir,'src'),'liblink')
+os.symlink(os.path.join(homedir, 'src'), 'includelink')
+os.symlink(os.path.join(homedir, 'src'), 'liblink')
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 51efd29957..70296b35d3 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the plumed2 library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, build, and link to the plumed2 library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,hashlib,shutil
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
+import sys, os, subprocess, shutil
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import get_cpus, fullpath, geturl, checkmd5sum
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -19,7 +22,7 @@ mode = "static"
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-plumed args="-b"
                  or: make lib-plumed args="-b -v 2.4.3"
                  or: make lib-plumed args="-p /usr/local/plumed2 -m shared"
@@ -57,13 +60,13 @@ parser.add_argument("-m", "--mode", default=mode, choices=['static', 'shared', '
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 buildflag = args.build
-pathflag = args.path != None
-plumedpath= args.path
+pathflag = args.path is not None
+plumedpath = args.path
 
 homepath = fullpath('.')
 homedir = "%s/plumed2" % (homepath)
@@ -76,31 +79,31 @@ if pathflag:
 # download and unpack plumed2 tarball
 
 if buildflag:
-  url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version,version)
+  url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version, version)
   filename = "plumed-src-%s.tar.gz" %version
   print("Downloading plumed  ...")
-  geturl(url,filename)
+  geturl(url, filename)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version],filename):
+    if not checkmd5sum(checksums[version], filename):
       sys.exit("Checksum for plumed2 library does not match")
 
   print("Unpacking plumed2 source tarball ...")
-  if os.path.exists("%s/plumed-%s" % (homepath,version)):
-    shutil.rmtree("%s/plumed-%s" % (homepath,version))
+  if os.path.exists("%s/plumed-%s" % (homepath, version)):
+    shutil.rmtree("%s/plumed-%s" % (homepath, version))
   if os.path.exists(homedir):
     shutil.rmtree(homedir)
-  cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  os.remove(os.path.join(homepath,filename))
+  cmd = 'cd "%s"; tar -xzvf %s' % (homepath, filename)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  os.remove(os.path.join(homepath, filename))
 
   # build plumed
   print("Building plumed ...")
   n_cpus = get_cpus()
-  cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
+  cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath, version, homedir, n_cpus)
   try:
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -113,20 +116,20 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-os.symlink(os.path.join(homedir,'include'),'includelink')
-libpath=os.path.join(homedir,'lib64')
-if not os.path.exists(libpath): libpath=os.path.join(homedir,'lib')
-os.symlink(libpath,'liblink')
+os.symlink(os.path.join(homedir, 'include'), 'includelink')
+libpath = os.path.join(homedir, 'lib64')
+if not os.path.exists(libpath):
+  libpath = os.path.join(homedir, 'lib')
+os.symlink(libpath, 'liblink')
 if os.path.isfile("Makefile.lammps.%s" % mode):
   print("Creating Makefile.lammps")
-  plumedinc = os.path.join('liblink','plumed','src','lib','Plumed.inc.' + mode)
-  lines1 = open(plumedinc,'r').readlines()
-  lines2 = open("Makefile.lammps.%s" % mode,'r').readlines()
-  fp = open("Makefile.lammps",'w')
-  fp.write(os.path.join("PLUMED_LIBDIR=",homedir,"lib\n"))
+  plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode)
+  lines1 = open(plumedinc, 'r').readlines()
+  lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()
+  fp = open("Makefile.lammps", 'w')
+  fp.write(os.path.join("PLUMED_LIBDIR=", homedir, "lib\n"))
   for line in lines1:
     fp.write(line)
   for line in lines2:
     fp.write(line)
   fp.close()
-
diff --git a/lib/pylint.rc b/lib/pylint.rc
new file mode 100644
index 0000000000..99ff478343
--- /dev/null
+++ b/lib/pylint.rc
@@ -0,0 +1,564 @@
+# pylint configuration for checking Install.py files in the lib folder and its subdirs
+
+[MASTER]
+
+# A comma-separated list of package or module names from where C extensions may
+# be loaded. Extensions are loading into the active Python interpreter and may
+# run arbitrary code.
+extension-pkg-whitelist=
+
+# Add files or directories to the blacklist. They should be base names, not
+# paths.
+ignore=CVS
+
+# Add files or directories matching the regex patterns to the blacklist. The
+# regex matches against base names, not paths.
+ignore-patterns=
+
+# Python code to execute, usually for sys.path manipulation such as
+# pygtk.require().
+init-hook=sys.path.append('..')
+
+# Use multiple processes to speed up Pylint. Specifying 0 will auto-detect the
+# number of processors available to use.
+jobs=1
+
+# Control the amount of potential inferred values when inferring a single
+# object. This can help the performance when dealing with large functions or
+# complex, nested conditions.
+limit-inference-results=100
+
+# List of plugins (as comma separated values of python modules names) to load,
+# usually to register additional checkers.
+load-plugins=
+
+# Pickle collected data for later comparisons.
+persistent=yes
+
+# Specify a configuration file.
+#rcfile=
+
+# When enabled, pylint would attempt to guess common misconfiguration and emit
+# user-friendly hints instead of false-positive error messages.
+suggestion-mode=yes
+
+# Allow loading of arbitrary C extensions. Extensions are imported into the
+# active Python interpreter and may run arbitrary code.
+unsafe-load-any-extension=no
+
+
+[MESSAGES CONTROL]
+
+# Only show warnings with the listed confidence levels. Leave empty to show
+# all. Valid levels: HIGH, INFERENCE, INFERENCE_FAILURE, UNDEFINED.
+confidence=
+
+# Disable the message, report, category or checker with the given id(s). You
+# can either give multiple identifiers separated by comma (,) or put this
+# option multiple times (only on the command line, not in the configuration
+# file where it should appear only once). You can also use "--disable=all" to
+# disable everything first and then reenable specific checks. For example, if
+# you want to run only the similarities checker, you can use "--disable=all
+# --enable=similarities". If you want to run only the classes checker, but have
+# no Warning level messages displayed, use "--disable=all --enable=classes
+# --disable=W".
+disable=print-statement,
+        parameter-unpacking,
+        unpacking-in-except,
+        old-raise-syntax,
+        backtick,
+        long-suffix,
+        old-ne-operator,
+        old-octal-literal,
+        import-star-module-level,
+        non-ascii-bytes-literal,
+        raw-checker-failed,
+        bad-inline-option,
+        locally-disabled,
+        locally-enabled,
+        file-ignored,
+        suppressed-message,
+        useless-suppression,
+        deprecated-pragma,
+        use-symbolic-message-instead,
+        apply-builtin,
+        basestring-builtin,
+        buffer-builtin,
+        cmp-builtin,
+        coerce-builtin,
+        execfile-builtin,
+        file-builtin,
+        long-builtin,
+        raw_input-builtin,
+        reduce-builtin,
+        standarderror-builtin,
+        unicode-builtin,
+        xrange-builtin,
+        coerce-method,
+        delslice-method,
+        getslice-method,
+        setslice-method,
+        no-absolute-import,
+        old-division,
+        dict-iter-method,
+        dict-view-method,
+        next-method-called,
+        metaclass-assignment,
+        indexing-exception,
+        raising-string,
+        reload-builtin,
+        oct-method,
+        hex-method,
+        nonzero-method,
+        cmp-method,
+        input-builtin,
+        round-builtin,
+        intern-builtin,
+        unichr-builtin,
+        map-builtin-not-iterating,
+        zip-builtin-not-iterating,
+        range-builtin-not-iterating,
+        filter-builtin-not-iterating,
+        using-cmp-argument,
+        eq-without-hash,
+        div-method,
+        idiv-method,
+        rdiv-method,
+        exception-message-attribute,
+        invalid-str-codec,
+        sys-max-int,
+        bad-python3-import,
+        deprecated-string-function,
+        deprecated-str-translate-call,
+        deprecated-itertools-function,
+        deprecated-types-field,
+        next-method-defined,
+        dict-items-not-iterating,
+        dict-keys-not-iterating,
+        dict-values-not-iterating,
+        deprecated-operator-function,
+        deprecated-urllib-function,
+        xreadlines-attribute,
+        deprecated-sys-function,
+        exception-escape,
+        comprehension-escape,
+        invalid-name,
+        bad-indentation,
+        multiple-imports,
+        line-too-long
+
+# Enable the message, report, category or checker with the given id(s). You can
+# either give multiple identifier separated by comma (,) or put this option
+# multiple time (only on the command line, not in the configuration file where
+# it should appear only once). See also the "--disable" option for examples.
+enable=c-extension-no-member
+
+
+[REPORTS]
+
+# Python expression which should return a note less than 10 (10 is the highest
+# note). You have access to the variables errors warning, statement which
+# respectively contain the number of errors / warnings messages and the total
+# number of statements analyzed. This is used by the global evaluation report
+# (RP0004).
+evaluation=10.0 - ((float(5 * error + warning + refactor + convention) / statement) * 10)
+
+# Template used to display messages. This is a python new-style format string
+# used to format the message information. See doc for all details.
+#msg-template=
+
+# Set the output format. Available formats are text, parseable, colorized, json
+# and msvs (visual studio). You can also give a reporter class, e.g.
+# mypackage.mymodule.MyReporterClass.
+output-format=text
+
+# Tells whether to display a full report or only the messages.
+reports=no
+
+# Activate the evaluation score.
+score=yes
+
+
+[REFACTORING]
+
+# Maximum number of nested blocks for function / method body
+max-nested-blocks=5
+
+# Complete name of functions that never returns. When checking for
+# inconsistent-return-statements if a never returning function is called then
+# it will be considered as an explicit return statement and no message will be
+# printed.
+never-returning-functions=sys.exit
+
+
+[FORMAT]
+
+# Expected format of line ending, e.g. empty (any line ending), LF or CRLF.
+expected-line-ending-format=
+
+# Regexp for a line that is allowed to be longer than the limit.
+ignore-long-lines=^\s*(# )?<?https?://\S+>?$
+
+# Number of spaces of indent required inside a hanging  or continued line.
+indent-after-paren=4
+
+# String used as indentation unit. This is usually "    " (4 spaces) or "\t" (1
+# tab).
+indent-string='    '
+
+# Maximum number of characters on a single line.
+max-line-length=100
+
+# Maximum number of lines in a module.
+max-module-lines=1000
+
+# List of optional constructs for which whitespace checking is disabled. `dict-
+# separator` is used to allow tabulation in dicts, etc.: {1  : 1,\n222: 2}.
+# `trailing-comma` allows a space between comma and closing bracket: (a, ).
+# `empty-line` allows space-only lines.
+no-space-check=trailing-comma,
+               dict-separator
+
+# Allow the body of a class to be on the same line as the declaration if body
+# contains single statement.
+single-line-class-stmt=no
+
+# Allow the body of an if to be on the same line as the test if there is no
+# else.
+single-line-if-stmt=no
+
+
+[VARIABLES]
+
+# List of additional names supposed to be defined in builtins. Remember that
+# you should avoid to define new builtins when possible.
+additional-builtins=
+
+# Tells whether unused global variables should be treated as a violation.
+allow-global-unused-variables=yes
+
+# List of strings which can identify a callback function by name. A callback
+# name must start or end with one of those strings.
+callbacks=cb_,
+          _cb
+
+# A regular expression matching the name of dummy variables (i.e. expected to
+# not be used).
+dummy-variables-rgx=_+$|(_[a-zA-Z0-9_]*[a-zA-Z0-9]+?$)|dummy|^ignored_|^unused_
+
+# Argument names that match this expression will be ignored. Default to name
+# with leading underscore.
+ignored-argument-names=_.*|^ignored_|^unused_
+
+# Tells whether we should check for unused import in __init__ files.
+init-import=no
+
+# List of qualified module names which can have objects that can redefine
+# builtins.
+redefining-builtins-modules=six.moves,past.builtins,future.builtins,builtins,io
+
+
+[SIMILARITIES]
+
+# Ignore comments when computing similarities.
+ignore-comments=yes
+
+# Ignore docstrings when computing similarities.
+ignore-docstrings=yes
+
+# Ignore imports when computing similarities.
+ignore-imports=no
+
+# Minimum lines number of a similarity.
+min-similarity-lines=4
+
+
+[SPELLING]
+
+# Limits count of emitted suggestions for spelling mistakes.
+max-spelling-suggestions=4
+
+# Spelling dictionary name. Available dictionaries: none. To make it working
+# install python-enchant package..
+spelling-dict=
+
+# List of comma separated words that should not be checked.
+spelling-ignore-words=
+
+# A path to a file that contains private dictionary; one word per line.
+spelling-private-dict-file=
+
+# Tells whether to store unknown words to indicated private dictionary in
+# --spelling-private-dict-file option instead of raising a message.
+spelling-store-unknown-words=no
+
+
+[LOGGING]
+
+# Logging modules to check that the string format arguments are in logging
+# function parameter format.
+logging-modules=logging
+
+
+[MISCELLANEOUS]
+
+# List of note tags to take in consideration, separated by a comma.
+notes=FIXME,
+      XXX,
+      TODO
+
+
+[TYPECHECK]
+
+# List of decorators that produce context managers, such as
+# contextlib.contextmanager. Add to this list to register other decorators that
+# produce valid context managers.
+contextmanager-decorators=contextlib.contextmanager
+
+# List of members which are set dynamically and missed by pylint inference
+# system, and so shouldn't trigger E1101 when accessed. Python regular
+# expressions are accepted.
+generated-members=
+
+# Tells whether missing members accessed in mixin class should be ignored. A
+# mixin class is detected if its name ends with "mixin" (case insensitive).
+ignore-mixin-members=yes
+
+# Tells whether to warn about missing members when the owner of the attribute
+# is inferred to be None.
+ignore-none=yes
+
+# This flag controls whether pylint should warn about no-member and similar
+# checks whenever an opaque object is returned when inferring. The inference
+# can return multiple potential results while evaluating a Python object, but
+# some branches might not be evaluated, which results in partial inference. In
+# that case, it might be useful to still emit no-member and other checks for
+# the rest of the inferred objects.
+ignore-on-opaque-inference=yes
+
+# List of class names for which member attributes should not be checked (useful
+# for classes with dynamically set attributes). This supports the use of
+# qualified names.
+ignored-classes=optparse.Values,thread._local,_thread._local
+
+# List of module names for which member attributes should not be checked
+# (useful for modules/projects where namespaces are manipulated during runtime
+# and thus existing member attributes cannot be deduced by static analysis. It
+# supports qualified module names, as well as Unix pattern matching.
+ignored-modules=
+
+# Show a hint with possible names when a member name was not found. The aspect
+# of finding the hint is based on edit distance.
+missing-member-hint=yes
+
+# The minimum edit distance a name should have in order to be considered a
+# similar match for a missing member name.
+missing-member-hint-distance=1
+
+# The total number of similar names that should be taken in consideration when
+# showing a hint for a missing member.
+missing-member-max-choices=1
+
+
+[BASIC]
+
+# Naming style matching correct argument names.
+argument-naming-style=snake_case
+
+# Regular expression matching correct argument names. Overrides argument-
+# naming-style.
+#argument-rgx=
+
+# Naming style matching correct attribute names.
+attr-naming-style=snake_case
+
+# Regular expression matching correct attribute names. Overrides attr-naming-
+# style.
+#attr-rgx=
+
+# Bad variable names which should always be refused, separated by a comma.
+bad-names=foo,
+          bar,
+          baz,
+          toto,
+          tutu,
+          tata
+
+# Naming style matching correct class attribute names.
+class-attribute-naming-style=any
+
+# Regular expression matching correct class attribute names. Overrides class-
+# attribute-naming-style.
+#class-attribute-rgx=
+
+# Naming style matching correct class names.
+class-naming-style=PascalCase
+
+# Regular expression matching correct class names. Overrides class-naming-
+# style.
+#class-rgx=
+
+# Naming style matching correct constant names.
+const-naming-style=UPPER_CASE
+
+# Regular expression matching correct constant names. Overrides const-naming-
+# style.
+#const-rgx=
+
+# Minimum line length for functions/classes that require docstrings, shorter
+# ones are exempt.
+docstring-min-length=-1
+
+# Naming style matching correct function names.
+function-naming-style=snake_case
+
+# Regular expression matching correct function names. Overrides function-
+# naming-style.
+#function-rgx=
+
+# Good variable names which should always be accepted, separated by a comma.
+good-names=i,
+           j,
+           k,
+           ex,
+           Run,
+           _
+
+# Include a hint for the correct naming format with invalid-name.
+include-naming-hint=no
+
+# Naming style matching correct inline iteration names.
+inlinevar-naming-style=any
+
+# Regular expression matching correct inline iteration names. Overrides
+# inlinevar-naming-style.
+#inlinevar-rgx=
+
+# Naming style matching correct method names.
+method-naming-style=snake_case
+
+# Regular expression matching correct method names. Overrides method-naming-
+# style.
+#method-rgx=
+
+# Naming style matching correct module names.
+module-naming-style=snake_case
+
+# Regular expression matching correct module names. Overrides module-naming-
+# style.
+#module-rgx=
+
+# Colon-delimited sets of names that determine each other's naming style when
+# the name regexes allow several styles.
+name-group=
+
+# Regular expression which should only match function or class names that do
+# not require a docstring.
+no-docstring-rgx=^_
+
+# List of decorators that produce properties, such as abc.abstractproperty. Add
+# to this list to register other decorators that produce valid properties.
+# These decorators are taken in consideration only for invalid-name.
+property-classes=abc.abstractproperty
+
+# Naming style matching correct variable names.
+variable-naming-style=snake_case
+
+# Regular expression matching correct variable names. Overrides variable-
+# naming-style.
+#variable-rgx=
+
+
+[IMPORTS]
+
+# Allow wildcard imports from modules that define __all__.
+allow-wildcard-with-all=no
+
+# Analyse import fallback blocks. This can be used to support both Python 2 and
+# 3 compatible code, which means that the block might have code that exists
+# only in one or another interpreter, leading to false positives when analysed.
+analyse-fallback-blocks=no
+
+# Deprecated modules which should not be used, separated by a comma.
+deprecated-modules=optparse,tkinter.tix
+
+# Create a graph of external dependencies in the given file (report RP0402 must
+# not be disabled).
+ext-import-graph=
+
+# Create a graph of every (i.e. internal and external) dependencies in the
+# given file (report RP0402 must not be disabled).
+import-graph=
+
+# Create a graph of internal dependencies in the given file (report RP0402 must
+# not be disabled).
+int-import-graph=
+
+# Force import order to recognize a module as part of the standard
+# compatibility libraries.
+known-standard-library=
+
+# Force import order to recognize a module as part of a third party library.
+known-third-party=enchant
+
+
+[DESIGN]
+
+# Maximum number of arguments for function / method.
+max-args=5
+
+# Maximum number of attributes for a class (see R0902).
+max-attributes=7
+
+# Maximum number of boolean expressions in an if statement.
+max-bool-expr=5
+
+# Maximum number of branch for function / method body.
+max-branches=12
+
+# Maximum number of locals for function / method body.
+max-locals=15
+
+# Maximum number of parents for a class (see R0901).
+max-parents=7
+
+# Maximum number of public methods for a class (see R0904).
+max-public-methods=20
+
+# Maximum number of return / yield for function / method body.
+max-returns=6
+
+# Maximum number of statements in function / method body.
+max-statements=50
+
+# Minimum number of public methods for a class (see R0903).
+min-public-methods=2
+
+
+[CLASSES]
+
+# List of method names used to declare (i.e. assign) instance attributes.
+defining-attr-methods=__init__,
+                      __new__,
+                      setUp
+
+# List of member names, which should be excluded from the protected access
+# warning.
+exclude-protected=_asdict,
+                  _fields,
+                  _replace,
+                  _source,
+                  _make
+
+# List of valid names for the first argument in a class method.
+valid-classmethod-first-arg=cls
+
+# List of valid names for the first argument in a metaclass class method.
+valid-metaclass-classmethod-first-arg=cls
+
+
+[EXCEPTIONS]
+
+# Exceptions that will emit a warning when being caught. Defaults to
+# "Exception".
+overgeneral-exceptions=Exception
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 38b45af193..8044215d47 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the ScaFaCoS library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, build, and link to the ScaFaCoS library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil,tarfile
-sys.path.append('..')
-from install_helpers import fullpath,geturl,get_cpus,checkmd5sum
+import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl, get_cpus, checkmd5sum
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -24,7 +27,7 @@ checksums = { \
 
 # extra help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-scafacos args="-b"
                  or: make lib-scafacos args="-p /usr/local/scafacos"
 Syntax from lib dir: python Install.py -b
@@ -49,23 +52,23 @@ parser.add_argument("-v", "--version", default=version,
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 buildflag = args.build
-pathflag = args.path != None
+pathflag = args.path is not None
 version = args.version
 
 homepath = fullpath(".")
-scafacospath = os.path.join(homepath,"scafacos-%s" % version)
+scafacospath = os.path.join(homepath, "scafacos-%s" % version)
 
 if pathflag:
   scafacospath = args.path
-  if not os.path.isdir(os.path.join(scafacospath,"include")):
+  if not os.path.isdir(os.path.join(scafacospath, "include")):
     sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath)
-  if (not os.path.isdir(os.path.join(scafacospath,"lib64"))) \
-     and (not os.path.isdir(os.path.join(scafacospath,"lib"))):
+  if (not os.path.isdir(os.path.join(scafacospath, "lib64"))) \
+     and (not os.path.isdir(os.path.join(scafacospath, "lib"))):
     sys.exit("ScaFaCoS lib path for %s does not exist" % scafacospath)
   scafacospath = fullpath(scafacospath)
 
@@ -73,19 +76,19 @@ if pathflag:
 
 if buildflag:
   print("Downloading ScaFaCoS ...")
-  geturl(url,"%s/scafacos-%s.tar.gz" % (homepath,version))
+  geturl(url, "%s/scafacos-%s.tar.gz" % (homepath, version))
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version],'%s/scafacos-%s.tar.gz' % (homepath,version)):
+    if not checkmd5sum(checksums[version], '%s/scafacos-%s.tar.gz' % (homepath, version)):
       sys.exit("Checksum for ScaFaCoS library does not match")
 
   print("Unpacking ScaFaCoS tarball ...")
   if os.path.exists(scafacospath):
     shutil.rmtree(scafacospath)
-  tarname = os.path.join(homepath,"%s.tar.gz" % scafacospath)
+  tarname = os.path.join(homepath, "%s.tar.gz" % scafacospath)
   if tarfile.is_tarfile(tarname):
-    tgz=tarfile.open(tarname)
+    tgz = tarfile.open(tarname)
     tgz.extractall(path=homepath)
     os.remove(tarname)
   else:
@@ -94,9 +97,9 @@ if buildflag:
   # build ScaFaCoS
   print("Building ScaFaCoS ...")
   n_cpu = get_cpus()
-  cmd = 'cd "%s"; ./configure --prefix="%s" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath,os.path.join(homepath,'build'),n_cpu)
+  cmd = 'cd "%s"; ./configure --prefix="%s" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath, os.path.join(homepath, 'build'), n_cpu)
   try:
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -109,11 +112,11 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
 if buildflag:
-  os.symlink(os.path.join(homepath,'build','include'),'includelink')
-  os.symlink(os.path.join(homepath,'build','lib'),'liblink')
+  os.symlink(os.path.join(homepath, 'build', 'include'), 'includelink')
+  os.symlink(os.path.join(homepath, 'build', 'lib'), 'liblink')
 else:
-  os.symlink(os.path.join(scafacospath,'include'),'includelink')
-  if os.path.isdir(os.path.join(scafacospath,"lib64")):
-    os.symlink(os.path.join(scafacospath,'lib64'),'liblink')
+  os.symlink(os.path.join(scafacospath, 'include'), 'includelink')
+  if os.path.isdir(os.path.join(scafacospath, "lib64")):
+    os.symlink(os.path.join(scafacospath, 'lib64'), 'liblink')
   else:
-    os.symlink(os.path.join(scafacospath,'lib'),'liblink')
+    os.symlink(os.path.join(scafacospath, 'lib'), 'liblink')
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index 8991cc9e00..1829b9c236 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, and point to the Eigen library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, and point to the Eigen library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,glob,subprocess,shutil,tarfile
-sys.path.append('..')
-from install_helpers import fullpath,geturl,checkmd5sum
+import sys, os, glob, shutil, tarfile
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl, checkmd5sum
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -27,7 +30,7 @@ checksums = { \
 
 # help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-smd args="-b"
                  or: make lib-smd args="-p /usr/include/eigen3"
 
@@ -52,20 +55,21 @@ parser.add_argument("-v", "--version", default=version,
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 homepath = fullpath(".")
-eigenpath = os.path.join(homepath,"eigen3")
+eigenpath = os.path.join(homepath, "eigen3")
 
 buildflag = args.build
-pathflag = args.path != None
+pathflag = args.path is not None
 version = args.version
 
 if pathflag:
   eigenpath = args.path
-  if not os.path.isdir(eigenpath): sys.exit("Eigen path %s does not exist" % eigenpath)
+  if not os.path.isdir(eigenpath):
+    sys.exit("Eigen path %s does not exist" % eigenpath)
   eigenpath = fullpath(eigenpath)
 
 # download and unpack Eigen tarball
@@ -73,19 +77,19 @@ if pathflag:
 
 if buildflag:
   print("Downloading Eigen ...")
-  eigentar = os.path.join(homepath,tarball)
+  eigentar = os.path.join(homepath, tarball)
   url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
-  geturl(url,eigentar)
+  geturl(url, eigentar)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     print("checking version %s\n" % version)
-    if not checkmd5sum(checksums[version],eigentar):
+    if not checkmd5sum(checksums[version], eigentar):
       sys.exit("Checksum for Eigen library does not match")
 
 
   print("Cleaning up old folders ...")
-  edir = glob.glob(os.path.join(homepath,"eigen-eigen-*"))
+  edir = glob.glob(os.path.join(homepath, "eigen-eigen-*"))
   edir.append(eigenpath)
   for one in edir:
     if os.path.isdir(one):
@@ -98,8 +102,8 @@ if buildflag:
     os.remove(eigentar)
   else:
     sys.exit("File %s is not a supported archive" % eigentar)
-  edir = glob.glob(os.path.join(homepath,"eigen-eigen-*"))
-  os.rename(edir[0],eigenpath)
+  edir = glob.glob(os.path.join(homepath, "eigen-eigen-*"))
+  os.rename(edir[0], eigenpath)
 
 # create link in lib/smd to Eigen src dir
 
@@ -107,4 +111,4 @@ print("Creating link to Eigen include folder")
 if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 linkdir = eigenpath
-os.symlink(linkdir,'includelink')
+os.symlink(linkdir, 'includelink')
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index becd718fa5..bbab40dc6b 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -1,14 +1,17 @@
 #!/usr/bin/env python
 
-# Install.py tool to download, unpack, build, and link to the Voro++ library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, unpack, build, and link to the Voro++ library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil,tarfile
-sys.path.append('..')
-from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
+import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
+sys.path.append('..')
+from install_helpers import fullpath, geturl, checkmd5sum
+
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
 
@@ -24,7 +27,7 @@ checksums = { \
 
 # extra help message
 
-help = """
+HELP = """
 Syntax from src dir: make lib-voronoi args="-b"
                  or: make lib-voronoi args="-p /usr/local/voro++-0.4.6"
                  or: make lib-voronoi args="-b -v voro++-0.4.6"
@@ -52,16 +55,16 @@ parser.add_argument("-v", "--version", default=version,
 args = parser.parse_args()
 
 # print help message and exit, if neither build nor path options are given
-if args.build == False and not args.path:
+if not args.build and not args.path:
   parser.print_help()
-  sys.exit(help)
+  sys.exit(HELP)
 
 buildflag = args.build
-pathflag = args.path != None
+pathflag = args.path is not None
 voropath = args.path
 
 homepath = fullpath(".")
-homedir = os.path.join(homepath,version)
+homedir = os.path.join(homepath, version)
 
 if pathflag:
     if not os.path.isdir(voropath):
@@ -72,17 +75,18 @@ if pathflag:
 
 if buildflag:
   print("Downloading Voro++ ...")
-  vorotar = os.path.join(homepath,version) + '.tar.gz'
-  geturl(url,vorotar)
+  vorotar = os.path.join(homepath, version) + '.tar.gz'
+  geturl(url, vorotar)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version],vorotar):
+    if not checkmd5sum(checksums[version], vorotar):
       sys.exit("Checksum for Voro++ library does not match")
 
   print("Unpacking Voro++ tarball ...")
-  srcpath = os.path.join(homepath,version)
-  if os.path.exists(srcpath): shutil.rmtree(srcpath)
+  srcpath = os.path.join(homepath, version)
+  if os.path.exists(srcpath):
+    shutil.rmtree(srcpath)
   if tarfile.is_tarfile(vorotar):
     tgz = tarfile.open(vorotar)
     tgz.extractall(path=homepath)
@@ -90,8 +94,9 @@ if buildflag:
   else:
     sys.exit("File %s is not a supported archive" % vorotar)
   if os.path.basename(homedir) != version:
-    if os.path.exists(homedir): shutil.rmtree(homedir)
-    os.rename(srcpath,homedir)
+    if os.path.exists(homedir):
+      shutil.rmtree(homedir)
+    os.rename(srcpath, homedir)
 
 # build Voro++
 
@@ -99,7 +104,7 @@ if buildflag:
   print("Building Voro++ ...")
   cmd = 'cd "%s"; make CXX=g++ CFLAGS="-fPIC -O3"' % homedir
   try:
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
     print(txt.decode('UTF-8'))
   except subprocess.CalledProcessError as e:
     print("Make failed with:\n %s" % e.output.decode('UTF-8'))
@@ -112,5 +117,5 @@ if os.path.isfile("includelink") or os.path.islink("includelink"):
   os.remove("includelink")
 if os.path.isfile("liblink") or os.path.islink("liblink"):
   os.remove("liblink")
-os.symlink(os.path.join(homedir,'src'),'includelink')
-os.symlink(os.path.join(homedir,'src'),'liblink')
+os.symlink(os.path.join(homedir, 'src'), 'includelink')
+os.symlink(os.path.join(homedir, 'src'), 'liblink')

From bad6c8aa3539dd1330e614fd6320e3bce822eceb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 29 Jan 2019 13:37:50 +0100
Subject: [PATCH 223/405] Patch release 30 January 2019

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index ba88ba732c..8bf8ef8d44 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Jan 2019 version">
+<META NAME="docnumber" CONTENT="30 Jan 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-4 Jan 2019 version :c,h2
+30 Jan 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 4fc3352f65..436a4fae89 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "4 Jan 2019"
+#define LAMMPS_VERSION "30 Jan 2019"

From f7bb48102f784dda50ef31678f8c54e753dac844 Mon Sep 17 00:00:00 2001
From: Agilio Padua <agilio.padua@gmail.com>
Date: Tue, 29 Jan 2019 18:03:12 +0100
Subject: [PATCH 224/405] Fix in extract() method of pair_thole

---
 src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 2 +-
 src/USER-DRUDE/pair_thole.cpp             | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index ce5d3a92a9..f9da40dfb9 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -683,7 +683,7 @@ void *PairLJCutTholeLong::extract(const char *str, int &dim)
 {
   dim = 0;
   if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 6;
+  dim = 2;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
   if (strcmp(str,"sigma") == 0) return (void *) sigma;
   if (strcmp(str,"scale") == 0) return (void *) scale;
diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp
index 6901ad1f2d..5a518d819b 100644
--- a/src/USER-DRUDE/pair_thole.cpp
+++ b/src/USER-DRUDE/pair_thole.cpp
@@ -414,7 +414,7 @@ double PairThole::single(int i, int j, int itype, int jtype,
 
 void *PairThole::extract(const char *str, int &dim)
 {
-  dim = 4;
+  dim = 2;
   if (strcmp(str,"scale") == 0) return (void *) scale;
   if (strcmp(str,"polar") == 0) return (void *) polar;
   if (strcmp(str,"thole") == 0) return (void *) thole;

From 136e247cd8b685889d45c35f43d58af3290df877 Mon Sep 17 00:00:00 2001
From: PabloPiaggi <ppiaggi@gmail.com>
Date: Wed, 30 Jan 2019 14:59:23 +0100
Subject: [PATCH 225/405] compute entropy/atom - Use NL with ghost atoms only
 with avg yes

---
 src/USER-MISC/compute_entropy_atom.cpp | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp
index 4946bc437e..0367d7fe6d 100644
--- a/src/USER-MISC/compute_entropy_atom.cpp
+++ b/src/USER-MISC/compute_entropy_atom.cpp
@@ -65,6 +65,7 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
   if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
                                " command; cutoff must be positive");
 
+  cutoff2 = 0.;
   avg_flag = 0;
   local_flag = 0;
 
@@ -137,15 +138,20 @@ void ComputeEntropyAtom::init()
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute entropy/atom");
 
-  // need a full neighbor list with neighbors of the ghost atoms
-
+  // Request neighbor list
   int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->occasional = 0;
-  neighbor->requests[irequest]->ghost = 1;
+  if (avg_flag) {
+    // need a full neighbor list with neighbors of the ghost atoms
+    neighbor->requests[irequest]->ghost = 1;
+  } else {
+    // need a full neighbor list
+    neighbor->requests[irequest]->ghost = 0;
+  }
 
 }
 

From ccdfde497891f4ba4b896579fb8c1a972c9a9af6 Mon Sep 17 00:00:00 2001
From: PabloPiaggi <ppiaggi@gmail.com>
Date: Wed, 30 Jan 2019 15:16:35 +0100
Subject: [PATCH 226/405] Update example log file

---
 examples/USER/misc/entropy/log.entropy | 72 +++++++++++++-------------
 1 file changed, 36 insertions(+), 36 deletions(-)

diff --git a/examples/USER/misc/entropy/log.entropy b/examples/USER/misc/entropy/log.entropy
index c380c62a73..333214ada8 100644
--- a/examples/USER/misc/entropy/log.entropy
+++ b/examples/USER/misc/entropy/log.entropy
@@ -1,4 +1,4 @@
-LAMMPS (30 Mar 2018)
+LAMMPS (4 Jan 2019)
 
 units		metal
 atom_style	full
@@ -45,10 +45,10 @@ fix             1 all nph x 1. 1. 10.
 fix             2 all temp/csvr 350. 350. 0.1 64582
 
 run             1000
-WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
-WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
-WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
-WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139)
 Neighbor list info ...
   update every 1 steps, delay 10 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -56,27 +56,27 @@ Neighbor list info ...
   ghost atom cutoff = 13.2
   binsize = 6.6, bins = 21 6 6
   5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair eam/fs, perpetual
+  (1) pair eam/fs, perpetual, half/full from (2)
       attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/3d/newton/tri
-      bin: standard
+      pair build: halffull/newton
+      stencil: none
+      bin: none
   (2) compute entropy/atom, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute entropy/atom, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) compute entropy/atom, perpetual
       attributes: full, newton on, ghost
       pair build: full/bin/ghost
       stencil: full/ghost/bin/3d
       bin: standard
-  (3) compute entropy/atom, perpetual, copy from (2)
-      attributes: full, newton on, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) compute entropy/atom, perpetual, copy from (2)
-      attributes: full, newton on, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) compute entropy/atom, perpetual, copy from (2)
+  (5) compute entropy/atom, perpetual, copy from (4)
       attributes: full, newton on, ghost
       pair build: copy
       stencil: none
@@ -85,34 +85,34 @@ Setting up Verlet run ...
   Unit style    : metal
   Current step  : 0
   Time step     : 0.002
-Per MPI rank memory allocation (min/avg/max) = 25.68 | 25.69 | 25.69 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 19.6 | 19.6 | 19.6 Mbytes
 Step Temp E_pair E_mol TotEng Press Volume 
        0    346.29871    -4285.222            0   -4101.9191    594.65353    165399.75 
-     500    359.33758    -4285.247            0   -4095.0423    471.98587    165847.18 
-    1000    348.99659   -4276.2274            0   -4091.4964    149.27188    166966.18 
-Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms
+     500    359.33769   -4285.2472            0   -4095.0424    472.02043    165847.09 
+    1000    348.99683   -4276.2282            0   -4091.4971    149.38771    166965.86 
+Loop time of 4.4394 on 4 procs for 1000 steps with 4096 atoms
 
-Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 38.924 ns/day, 0.617 hours/ns, 225.256 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.2832     | 4.3257     | 4.3839     |   1.8 | 80.95
-Bond    | 0.00018309 | 0.00019825 | 0.00021418 |   0.0 |  0.00
-Neigh   | 0.42195    | 0.42512    | 0.42739    |   0.3 |  7.96
-Comm    | 0.051679   | 0.1101     | 0.14916    |  10.8 |  2.06
-Output  | 0.40909    | 0.4091     | 0.40911    |   0.0 |  7.66
-Modify  | 0.060869   | 0.061921   | 0.06327    |   0.4 |  1.16
-Other   |            | 0.01161    |            |       |  0.22
+Pair    | 3.5298     | 3.5931     | 3.6669     |   2.6 | 80.94
+Bond    | 8.2099e-05 | 0.00011444 | 0.00014673 |   0.0 |  0.00
+Neigh   | 0.43384    | 0.4445     | 0.45558    |   1.4 | 10.01
+Comm    | 0.048904   | 0.11122    | 0.16728    |  12.7 |  2.51
+Output  | 0.22595    | 0.22595    | 0.22596    |   0.0 |  5.09
+Modify  | 0.053103   | 0.053795   | 0.054549   |   0.3 |  1.21
+Other   |            | 0.01068    |            |       |  0.24
 
 Nlocal:    1024 ave 1040 max 1001 min
 Histogram: 1 0 0 0 0 0 2 0 0 1
 Nghost:    4614.25 ave 4700 max 4540 min
 Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs:    121747 ave 126398 max 116931 min
+Neighs:    121747 ave 126398 max 116930 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
-FullNghs:  243494 ave 252523 max 233842 min
+FullNghs:  243494 ave 252523 max 233841 min
 Histogram: 1 0 0 1 0 0 1 0 0 1
 
 Total # of neighbors = 973974
@@ -121,4 +121,4 @@ Ave special neighs/atom = 0
 Neighbor list builds = 13
 Dangerous builds = 0
 
-Total wall time: 0:00:05
+Total wall time: 0:00:04

From 1d6bf1ea7d7cd38c4302db5b612e2d2285385173 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 30 Jan 2019 18:05:10 +0100
Subject: [PATCH 227/405] add overlooked entry to Purge.list

---
 src/Purge.list | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/Purge.list b/src/Purge.list
index 4eea4cb950..32b42f5ef1 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -35,6 +35,9 @@ fix_reax_bonds.cpp
 fix_reax_bonds.h
 pair_meam.cpp
 pair_meam.h
+# removed on 27 September 2018
+pair_nb3b_harmonic_omp.h
+pair_nb3b_harmonic_omp.cpp
 # renamed on 25 September 2018
 compute_smd_triangle_mesh_vertices.h
 compute_smd_triangle_mesh_vertices.cpp

From ee5f39d895c5a45e334fb43de1d1d41114c43e0d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 30 Jan 2019 16:16:32 -0500
Subject: [PATCH 228/405] Patch release 1 February 2019

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 8bf8ef8d44..b477ce9cf0 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="30 Jan 2019 version">
+<META NAME="docnumber" CONTENT="1 Feb 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-30 Jan 2019 version :c,h2
+1 Feb 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 436a4fae89..e2a390864d 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "30 Jan 2019"
+#define LAMMPS_VERSION "1 Feb 2019"

From d2846404bde76a6201857e98dff21d08e3690129 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 02:55:11 -0500
Subject: [PATCH 229/405] update development workflow description to state of
 latest discussions

---
 doc/github-development-workflow.md | 19 +++++++++++--------
 1 file changed, 11 insertions(+), 8 deletions(-)

diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md
index e4cd7cbbdb..ddc19daad9 100644
--- a/doc/github-development-workflow.md
+++ b/doc/github-development-workflow.md
@@ -50,8 +50,8 @@ This is indicated by who the pull request is assigned to. LAMMPS core
 developers can self-assign or they can decide to assign a pull request
 to a different LAMMPS developer. Being assigned to a pull request means,
 that this pull request may need some work and the assignee is tasked to
-determine what this might be needed or not, and may either implement the
-required changes or ask the submitter of the pull request to implement
+determine whether this might be needed or not, and may either implement
+the required changes or ask the submitter of the pull request to implement
 them.  Even though, all LAMMPS developers may have write access to pull
 requests (if enabled by the submitter, which is the default), only the
 submitter or the assignee of a pull request may do so.  During this
@@ -76,12 +76,15 @@ People can be assigned to review a pull request in two ways:
 Reviewers are requested to state their appraisal of the proposed changes
 and either approve or request changes. People may unassign themselves
 from review, if they feel not competent about the changes proposed. At
-least one review from a LAMMPS developer with write access is required
-before merging in addition to the automated compilation tests.  The
-feature, that reviews from code owners are "hard" reviews (i.e. they
-must all be approved before merging is allowed), is currently disabled
-and it is in the discretion of the merge maintainer to assess when
-a sufficient degree of approval has been reached.  Reviews may be
+least two approvals from LAMMPS developers with write access are required
+before merging in addition to the automated compilation tests.
+Merging counts as implicit approval, so does submission of a pull request
+(by a LAMMPS developer). So the person doing the merge may not also submit
+an approving review. The feature, that reviews from code owners are "hard"
+reviews (i.e. they must all be approved before merging is allowed), is
+currently disabled and it is in the discretion of the merge maintainer to
+assess when a sufficient degree of approval, especially from external
+contributors, has been reached in these cases.  Reviews may be
 (automatically) dismissed, when the reviewed code has been changed,
 and then approval is required a second time.
 

From a59a385d6eba95e4bf9514592b8a9250d60a176c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 02:55:37 -0500
Subject: [PATCH 230/405] fix storage size for internal compute ids in fix
 plumed

---
 src/USER-PLUMED/fix_plumed.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 4bf5acedc5..635d08c573 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -213,7 +213,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
 
   // Define compute to calculate potential energy
 
-  id_pe = new char[7];
+  id_pe = new char[8];
   strcpy(id_pe,"plmd_pe");
   char **newarg = new char*[3];
   newarg[0] = id_pe;
@@ -226,7 +226,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
 
   // Define compute to calculate pressure tensor
 
-  id_press = new char[9];
+  id_press = new char[11];
   strcpy(id_press,"plmd_press");
   newarg = new char*[5];
   newarg[0] = id_press;

From 8338969af5ffa9e2796846a51ba589b2d7d04b28 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 11:46:03 +0100
Subject: [PATCH 231/405] bugfix for create_atoms region optimization

---
 src/create_atoms.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index c3d55d76a4..ddbf2e6b59 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -68,6 +68,7 @@ void CreateAtoms::command(int narg, char **arg)
   if (strcmp(arg[1],"box") == 0) {
     style = BOX;
     iarg = 2;
+    nregion = -1;
   } else if (strcmp(arg[1],"region") == 0) {
     style = REGION;
     if (narg < 3) error->all(FLERR,"Illegal create_atoms command");
@@ -727,7 +728,7 @@ void CreateAtoms::add_lattice()
 
   // narrow down min/max further by extent of the region, if possible
 
-  if (domain->regions[nregion]->bboxflag) {
+  if ((style == REGION) && domain->regions[nregion]->bboxflag) {
     const double rxmin = domain->regions[nregion]->extent_xlo;
     const double rxmax = domain->regions[nregion]->extent_xhi;
     const double rymin = domain->regions[nregion]->extent_ylo;

From 14ab0ec4593dc91e4455d2e05c74ab20b0e64225 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 12:02:22 +0100
Subject: [PATCH 232/405] remove references to pre-installed packages as this
 was changed with the 22 August 2018 version

---
 doc/src/Install_git.txt    | 11 ++---------
 doc/src/Install_svn.txt    | 11 ++---------
 doc/src/kspace_style.txt   |  3 +--
 doc/src/pair_buck_long.txt |  3 +--
 doc/src/pair_charmm.txt    |  3 +--
 doc/src/pair_fep_soft.txt  |  2 +-
 doc/src/pair_lj.txt        |  3 +--
 doc/src/pair_lj_long.txt   |  3 +--
 8 files changed, 10 insertions(+), 29 deletions(-)

diff --git a/doc/src/Install_git.txt b/doc/src/Install_git.txt
index 80ec3e3478..bae5bef94f 100644
--- a/doc/src/Install_git.txt
+++ b/doc/src/Install_git.txt
@@ -48,15 +48,8 @@ your machine and "unstable" is one of the 3 branches listed above.
 between them at any time using "git checkout <branch name>".)
 
 Once the command completes, your directory will contain the same files
-as if you unpacked a current LAMMPS tarball, with two exceptions:
-
-1) No LAMMPS packages are initially installed in the src dir (a few
-packages are installed by default in the tarball src dir).  You can
-install whichever packages you wish before building LAMMPS; type "make
-package" from the src dir to see the options, and the
-"Packages"_Packages.html doc page for a discussion of packages.
-
-2) The HTML documentation files are not included.  They can be fetched
+as if you unpacked a current LAMMPS tarball, with the exception, that
+the HTML documentation files are not included.  They can be fetched
 from the LAMMPS website by typing "make fetch" in the doc directory.
 Or they can be generated from the content provided in doc/src by
 typing "make html" from the the doc directory.
diff --git a/doc/src/Install_svn.txt b/doc/src/Install_svn.txt
index 7a0211ab65..84a46865f3 100644
--- a/doc/src/Install_svn.txt
+++ b/doc/src/Install_svn.txt
@@ -36,15 +36,8 @@ where "mylammps" is the name of the directory you wish to create on
 your machine.
 
 Once the command completes, your directory will contain the same files
-as if you unpacked a current LAMMPS tarball, with two exceptions:
-
-1) No LAMMPS packages are initially installed in the src dir (a few
-packages are installed by default in the tarball src dir).  You can
-install whichever packages you wish before building LAMMPS; type "make
-package" from the src dir to see the options, and the
-"Packages"_Packages.html doc page for a discussion of packages.
-
-2) The HTML documentation files are not included.  They can be fetched
+as if you unpacked a current LAMMPS tarball, with the exception, that
+the HTML documentation files are not included.  They can be fetched
 from the LAMMPS website by typing "make fetch" in the doc directory.
 Or they can be generated from the content provided in doc/src by
 typing "make html" from the the doc directory.
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index 049c3aa558..e1f799a6c9 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -370,8 +370,7 @@ of these styles.
 
 All of the kspace styles are part of the KSPACE package.  They are
 only enabled if LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.  Note that the
-KSPACE package is installed by default.
+package"_Build_package.html doc page for more info.
 
 For MSM, a simulation must be 3d and one can use any combination of
 periodic, non-periodic, or shrink-wrapped boundaries (specified using
diff --git a/doc/src/pair_buck_long.txt b/doc/src/pair_buck_long.txt
index 7f3a959ad6..ff27f6b005 100644
--- a/doc/src/pair_buck_long.txt
+++ b/doc/src/pair_buck_long.txt
@@ -154,8 +154,7 @@ details.
 
 This style is part of the KSPACE package.  It is only enabled if
 LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.  Note that the
-KSPACE package is installed by default.
+package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt
index 7f0104266c..f5344b752f 100644
--- a/doc/src/pair_charmm.txt
+++ b/doc/src/pair_charmm.txt
@@ -249,8 +249,7 @@ All the styles with {coul/charmm} or {coul/charmmfsh} styles are part
 of the MOLECULE package.  All the styles with {coul/long} style are
 part of the KSPACE package.  They are only enabled if LAMMPS was built
 with those packages.  See the "Build package"_Build_package.html doc
-page for more info.  Note that the MOLECULE and KSPACE packages are
-installed by default.
+page for more info.
 
 [Related commands:]
 
diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt
index 39f5deeddc..d5e848cd1e 100644
--- a/doc/src/pair_fep_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -344,7 +344,7 @@ USER-FEP package. The {long} versions also require the KSPACE package to be
 installed. The soft {tip4p} versions also require the MOLECULE package to be
 installed. These styles are only enabled if LAMMPS was built with those
 packages.  See the "Build package"_Build_package.html doc page for more
-info. Note that the KSPACE and MOLECULE packages are installed by default.
+info.
 
 [Related commands:]
 
diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt
index 1da2988df8..8dce8383e5 100644
--- a/doc/src/pair_lj.txt
+++ b/doc/src/pair_lj.txt
@@ -329,8 +329,7 @@ The {lj/cut/coul/long} and {lj/cut/tip4p/long} styles are part of the
 KSPACE package. The {lj/cut/tip4p/cut} style is part of the MOLECULE
 package. These styles are only enabled if LAMMPS was built with those
 packages.  See the "Build package"_Build_package.html doc page for
-more info.  Note that the KSPACE and MOLECULE packages are installed
-by default.
+more info.
 
 [Related commands:]
 
diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt
index bc6b78f108..4e8410d062 100644
--- a/doc/src/pair_lj_long.txt
+++ b/doc/src/pair_lj_long.txt
@@ -219,8 +219,7 @@ different levels of the rRESPA hierarchy.  See the
 
 These styles are part of the KSPACE package.  They are only enabled if
 LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.  Note that the
-KSPACE package is installed by default.
+package"_Build_package.html doc page for more info.
 
 [Related commands:]
 

From ae6fb92478c0c7373967cc47c21d4667894fa8f8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 12:02:43 +0100
Subject: [PATCH 233/405] whitespace cleanup

---
 src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp |  11 +-
 src/USER-FEP/pair_lj_class2_soft.cpp          | 876 +++++++++---------
 src/USER-FEP/pair_lj_class2_soft.h            | 138 +--
 3 files changed, 512 insertions(+), 513 deletions(-)

diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
index 4ce19aef6e..7970097cfe 100644
--- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
@@ -68,7 +68,7 @@ void PairLJClass2CoulCutSoft::compute(int eflag, int vflag)
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
   double rsq,forcecoul,forcelj;
   double factor_coul,factor_lj;
-  double denc, denlj, r4sig6;  
+  double denc, denlj, r4sig6;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   evdwl = ecoul = 0.0;
@@ -124,8 +124,8 @@ void PairLJClass2CoulCutSoft::compute(int eflag, int vflag)
         if (rsq < cut_ljsq[itype][jtype]) {
           denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
           r4sig6 = rsq*rsq / lj2[itype][jtype];
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-           (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));        
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
+           (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));
         } else forcelj = 0.0;
 
         fpair = factor_coul*forcecoul + factor_lj*forcelj;
@@ -477,7 +477,7 @@ double PairLJClass2CoulCutSoft::single(int i, int j, int itype, int jtype,
 {
   double forcecoul,forcelj,phicoul,philj;
   double denc, denlj, r4sig6;
-  
+
   if (rsq < cut_coulsq[itype][jtype]) {
     denc = sqrt(lj4[itype][jtype] + rsq);
     forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
@@ -486,7 +486,7 @@ double PairLJClass2CoulCutSoft::single(int i, int j, int itype, int jtype,
   if (rsq < cut_ljsq[itype][jtype]) {
     r4sig6 = rsq*rsq / lj2[itype][jtype];
     denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
       (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
   } else forcelj = 0.0;
   fforce = factor_coul*forcecoul + factor_lj*forcelj;
@@ -517,4 +517,3 @@ void *PairLJClass2CoulCutSoft::extract(const char *str, int &dim)
   if (strcmp(str,"lambda") == 0) return (void *) lambda;
   return NULL;
 }
-
diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp
index 523123d983..b7f21fc59c 100644
--- a/src/USER-FEP/pair_lj_class2_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_soft.cpp
@@ -1,438 +1,438 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_lj_class2_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
-{
-  writedata = 1;
-  allocated = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2Soft::~PairLJClass2Soft()
-{
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
-
-      memory->destroy(cut);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lambda);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(offset);
-      allocated=0;
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2Soft::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,forcelj,factor_lj;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));
-        fpair = factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
-          evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::settings(int narg, char **arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-
-  cut_global = force->numeric(FLERR,arg[2]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-  if (sigma_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients");
-
-  double cut_one = cut_global;
-  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJClass2Soft::init_one(int i, int j)
-{
-  // always mix epsilon,sigma via sixthpower rules
-  // mix distance via user-defined rule
-
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
-      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
-      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
-    sigma[i][j] =
-      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  offset[j][i] = offset[i][j];
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
-    double sig6 = sig3*sig3;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    // check the following expressions for etail_lj & ptail_ij they are not correct !
-    etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
-      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
-    ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
-      sig6 * (sig3 - 2.0*rc3) / rc6;
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);  
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2Soft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-	               lambda[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJClass2Soft::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                            double /*factor_coul*/, double factor_lj,
-                            double &fforce)
-{
-  double forcelj,philj;
-  double r4sig6, denlj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_lj*forcelj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    denlj = lj3[itype][jtype] + rsq*rsq*rsq / lj2[itype][jtype];
-    philj = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
-      offset[itype][jtype];
-  } else philj = 0.0;
-  
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJClass2Soft::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+  allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2Soft::~PairLJClass2Soft()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lambda);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(offset);
+      allocated=0;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2Soft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
+            (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2));
+        fpair = factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0);
+          evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+
+  cut_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2Soft::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    // check the following expressions for etail_lj & ptail_ij they are not correct !
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2Soft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2Soft::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                            double /*factor_coul*/, double factor_lj,
+                            double &fforce)
+{
+  double forcelj,philj;
+  double r4sig6, denlj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
+      (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_lj*forcelj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    denlj = lj3[itype][jtype] + rsq*rsq*rsq / lj2[itype][jtype];
+    philj = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) -
+      offset[itype][jtype];
+  } else philj = 0.0;
+
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2Soft::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h
index 24cb2527d5..ef031a1911 100644
--- a/src/USER-FEP/pair_lj_class2_soft.h
+++ b/src/USER-FEP/pair_lj_class2_soft.h
@@ -1,69 +1,69 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/class2/soft,PairLJClass2Soft)
-
-#else
-
-#ifndef LMP_PAIR_LJ_CLASS2_SOFT_H
-#define LMP_PAIR_LJ_CLASS2_SOFT_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJClass2Soft : public Pair {
- public:
-  PairLJClass2Soft(class LAMMPS *);
-  virtual ~PairLJClass2Soft();
-  virtual void compute(int, int);
-  virtual void settings(int, char **);
-  void coeff(int, char **);
-  virtual double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  virtual void write_restart_settings(FILE *);
-  virtual void read_restart_settings(FILE *);
-  void write_data(FILE *);
-  void write_data_all(FILE *);
-  virtual double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
-
- protected:
-  double cut_global;
-  double **cut;
-  double **epsilon, **sigma, **lambda;
-  double nlambda, alphalj;
-  double **lj1,**lj2,**lj3,**offset;
-
-  virtual void allocate();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-E: Illegal ... command
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-Self-explanatory.  Check the input script or data file.
-
-E: Pair lj/cut/soft different lambda values in mix
-The value of lambda has to be the same for I J pairs.
-
-*/
\ No newline at end of file
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/soft,PairLJClass2Soft)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_SOFT_H
+#define LMP_PAIR_LJ_CLASS2_SOFT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2Soft : public Pair {
+ public:
+  PairLJClass2Soft(class LAMMPS *);
+  virtual ~PairLJClass2Soft();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **epsilon, **sigma, **lambda;
+  double nlambda, alphalj;
+  double **lj1,**lj2,**lj3,**offset;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+E: Illegal ... command
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+Self-explanatory.  Check the input script or data file.
+
+E: Pair lj/cut/soft different lambda values in mix
+The value of lambda has to be the same for I J pairs.
+
+*/

From c5256624e8571f7c22bffc2843b0b76bfe317ed7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 13:48:06 +0100
Subject: [PATCH 234/405] document coul/streitz and reax/c keywords to extract
 qeq parameters from pair styles

---
 doc/src/fix_qeq.txt | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt
index 46d2dd918c..2e3872de60 100644
--- a/doc/src/fix_qeq.txt
+++ b/doc/src/fix_qeq.txt
@@ -22,7 +22,7 @@ Nevery = perform charge equilibration every this many steps :l
 cutoff = global cutoff for charge-charge interactions (distance unit) :l
 tolerance = precision to which charges will be equilibrated :l
 maxiter = maximum iterations to perform charge equilibration :l
-qfile = a filename with QEq parameters :l
+qfile = a filename with QEq parameters or {coul/streitz} or {reax/c} :l
 
 zero or more keyword/value pairs may be appended :l
 keyword = {alpha} or {qdamp} or {qstep} :l
@@ -122,7 +122,9 @@ field"_#vanDuin paper.  The shielding accounts for charge overlap
 between charged particles at small separation.  This style is the same
 as "fix qeq/reax"_fix_qeq_reax.html, and can be used with "pair_style
 reax/c"_pair_reaxc.html.  Only the {chi}, {eta}, and {gamma}
-parameters from the {qfile} file are used.  This style solves partial
+parameters from the {qfile} file are used. When using the string
+{reax/c} as filename, these parameters are extracted directly from
+an active {reax/c} pair style.  This style solves partial
 charges on atoms via the matrix inversion method.  A tolerance of
 1.0e-6 is usually a good number.
 
@@ -132,7 +134,9 @@ that the interaction between a pair of charged particles is the
 product of two Slater 1{s} orbitals.  The expression for the Slater
 1{s} orbital is given under equation (6) of the
 "Streitz-Mintmire"_#Streitz1 paper.  Only the {chi}, {eta}, {zeta}, and
-{qcore} parameters from the {qfile} file are used.  This style solves
+{qcore} parameters from the {qfile} file are used. When using the string
+{coul/streitz} as filename, these parameters are extracted directly from
+an active {coul/streitz} pair style.  This style solves
 partial charges on atoms via the matrix inversion method.  A tolerance
 of 1.0e-6 is usually a good number.  Keyword {alpha} can be used to
 change the Slater type orbital exponent.

From 327ca344ff8e0690510ac33ceb8dfd7df7aa92ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 13:49:05 +0100
Subject: [PATCH 235/405] make fix qeq/shielded fully compatible with pair
 style reax/c as a replacement for fix qeq/reax

---
 src/QEQ/fix_qeq.cpp           |  5 ++++-
 src/QEQ/fix_qeq.h             |  2 +-
 src/QEQ/fix_qeq_shielded.cpp  | 21 ++++++++++++++++++++-
 src/QEQ/fix_qeq_shielded.h    |  1 +
 src/USER-REAXC/pair_reaxc.cpp |  3 ++-
 5 files changed, 28 insertions(+), 4 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index ab412338d8..0ab010b7bb 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -100,6 +100,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   q1 = NULL;
   q2 = NULL;
   streitz_flag = 0;
+  reax_flag = 0;
   qv = NULL;
 
   comm_forward = comm_reverse = 1;
@@ -117,6 +118,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[7],"coul/streitz") == 0) {
     streitz_flag = 1;
+  } else if (strcmp(arg[7],"reax/c") == 0) {
+    reax_flag = 1;
   } else {
     read_file(arg[7]);
   }
@@ -138,7 +141,7 @@ FixQEq::~FixQEq()
 
   memory->destroy(shld);
 
-  if (!streitz_flag) {
+  if (!streitz_flag && !reax_flag) {
     memory->destroy(chi);
     memory->destroy(eta);
     memory->destroy(gamma);
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 2a022d28a9..9a3087840b 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -70,7 +70,7 @@ class FixQEq : public Fix {
   double *chi,*eta,*gamma,*zeta,*zcore;  // qeq parameters
   double *chizj;
   double **shld;
-  int streitz_flag;
+  int streitz_flag, reax_flag;
 
   bigint ngroup;
 
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 7fe273fc40..a74eee7d29 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -29,6 +29,7 @@
 #include "update.h"
 #include "force.h"
 #include "group.h"
+#include "pair.h"
 #include "kspace.h"
 #include "respa.h"
 #include "memory.h"
@@ -39,7 +40,9 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) :
-  FixQEq(lmp, narg, arg) {}
+  FixQEq(lmp, narg, arg) {
+  if (reax_flag) extract_reax();
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -73,6 +76,22 @@ void FixQEqShielded::init()
 
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixQEqShielded::extract_reax()
+{
+  Pair *pair = force->pair_match("reax/c",1);
+  if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded");
+  int tmp;
+  chi = (double *) pair->extract("chi",tmp);
+  eta = (double *) pair->extract("eta",tmp);
+  gamma = (double *) pair->extract("gamma",tmp);
+  if (chi == NULL || eta == NULL || gamma == NULL)
+    error->all(FLERR,
+        "Fix qeq/slater could not extract params from pair reax/c");
+}
+
+
 /* ---------------------------------------------------------------------- */
 
 void FixQEqShielded::init_shielding()
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index f9e1e0172e..dfdea2b719 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -32,6 +32,7 @@ class FixQEqShielded : public FixQEq {
   void pre_force(int);
 
  private:
+  void extract_reax();
   void init_shielding();
   void init_matvec();
   void compute_H();
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 4be85a58cd..b68e0d0779 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -361,7 +361,8 @@ void PairReaxC::init_style( )
 
   int iqeq;
   for (iqeq = 0; iqeq < modify->nfix; iqeq++)
-    if (strstr(modify->fix[iqeq]->style,"qeq/reax")) break;
+    if (strstr(modify->fix[iqeq]->style,"qeq/reax")
+       || strstr(modify->fix[iqeq]->style,"qeq/shielded")) break;
   if (iqeq == modify->nfix && qeqflag == 1)
     error->all(FLERR,"Pair reax/c requires use of fix qeq/reax");
 

From a93d8dda3cc3a78f0c5bfbba7ae2100929b19a46 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 14:14:29 +0100
Subject: [PATCH 236/405] add example input and logfiles for using fix
 qeq/shielded with pair style reax/c

---
 examples/reax/in.reaxc.rdx-shielded           |  52 ++++++++
 examples/reax/in.reaxc.tatb-shielded          |  55 +++++++++
 .../reax/log.4Jan19.reaxc.rdx-shielded.g++.1  | 116 ++++++++++++++++++
 .../reax/log.4Jan19.reaxc.rdx-shielded.g++.4  | 116 ++++++++++++++++++
 .../reax/log.4Jan19.reaxc.tatb-shielded.g++.1 | 114 +++++++++++++++++
 .../reax/log.4Jan19.reaxc.tatb-shielded.g++.4 | 114 +++++++++++++++++
 6 files changed, 567 insertions(+)
 create mode 100644 examples/reax/in.reaxc.rdx-shielded
 create mode 100644 examples/reax/in.reaxc.tatb-shielded
 create mode 100644 examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1
 create mode 100644 examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4
 create mode 100644 examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1
 create mode 100644 examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4

diff --git a/examples/reax/in.reaxc.rdx-shielded b/examples/reax/in.reaxc.rdx-shielded
new file mode 100644
index 0000000000..3354b92eab
--- /dev/null
+++ b/examples/reax/in.reaxc.rdx-shielded
@@ -0,0 +1,52 @@
+# ReaxFF potential for RDX system
+# this run is equivalent to reax/in.reax.rdx
+
+units		real
+
+atom_style	charge
+read_data	data.rdx
+
+pair_style      reax/c control.reax_c.rdx
+pair_coeff      * * ffield.reax C H O N
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+
+thermo		10
+thermo_style 	custom step temp epair etotal press &
+		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
+		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	1.0
+
+#dump		1 all atom 10 dump.reaxc.rdx
+
+#dump		2 all image 25 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+run		100
diff --git a/examples/reax/in.reaxc.tatb-shielded b/examples/reax/in.reaxc.tatb-shielded
new file mode 100644
index 0000000000..2ff4d34f7a
--- /dev/null
+++ b/examples/reax/in.reaxc.tatb-shielded
@@ -0,0 +1,55 @@
+# ReaxFF potential for TATB system
+# this run is equivalent to reax/in.reax.tatb,
+
+units		real
+
+atom_style	charge
+read_data	data.tatb
+
+pair_style      reax/c control.reax_c.tatb
+pair_coeff      * * ffield.reax C H O N
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	delay 0 every 5 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+fix   		4 all reax/c/bonds 5 bonds.reaxc
+
+thermo		5
+thermo_style 	custom step temp epair etotal press &
+		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
+		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	0.0625
+
+#dump		1 all custom 100 dump.reaxc.tatb id type q x y z
+
+#dump		2 all image 5 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 5 movie.mpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+fix 		3 all reax/c/species 1 5 5 species.tatb
+
+run		25
diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1
new file mode 100644
index 0000000000..9e991a5d6e
--- /dev/null
+++ b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1
@@ -0,0 +1,116 @@
+LAMMPS (4 Jan 2019)
+# ReaxFF potential for RDX system
+# this run is equivalent to reax/in.reax.rdx
+
+units		real
+
+atom_style	charge
+read_data	data.rdx
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  21 atoms
+
+pair_style      reax/c control.reax_c.rdx
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+
+thermo		10
+thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	1.0
+
+#dump		1 all atom 10 dump.reaxc.rdx
+
+#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+run		100
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
+       0            0   -1884.3081   -1884.3081    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79939            0    168.88404 
+      10    1288.6115   -1989.6644   -1912.8422   -19456.353   -2734.6769    -15.60722    0.2017796            0    54.629557    3.1252289     -77.7067            0    14.933901   -5.8108542    843.92073   -180.43321            0    107.75934 
+      20    538.95832   -1942.7037   -1910.5731   -10725.665   -2803.7395    7.9078296  0.077926657            0     81.61005   0.22951928     -57.5571            0    30.331204   -10.178049    878.99014   -159.69088            0     89.31512 
+      30    463.09535   -1933.5765   -1905.9685   -33255.521   -2749.8591   -8.0154561  0.027628873            0     81.62739   0.11972409   -50.262289            0    20.820315   -9.6327029    851.88723   -149.49502            0    79.205749 
+      40    885.49232   -1958.9126   -1906.1229    -4814.704    -2795.644    9.1506683   0.13747502            0    70.947988    0.2436053   -57.862679            0    19.076499   -11.141216    873.73896   -159.99392            0    92.434085 
+      50    861.16622   -1954.4599   -1903.1204   -1896.7878   -2784.8448    3.8269901   0.15793272            0    79.851828    3.3492155   -78.066128            0    32.628996   -7.9565333    872.81832   -190.98567            0    114.75995 
+      60    1167.7852    -1971.843   -1902.2241   -3482.6875   -2705.8632   -17.121673   0.22749075            0    44.507672     7.856086   -74.788945            0    16.256491   -4.6046463    835.83056   -188.33693            0    114.19414 
+      70     1439.997   -1989.3024   -1903.4553    23845.434   -2890.7895    31.958869   0.26671726            0    85.758681    3.1803462   -71.002898            0     24.35711   -10.311314    905.86781   -175.38471            0    106.79648 
+      80    502.39629   -1930.7545   -1900.8035   -20356.384   -2703.8111    -18.66263   0.11286065            0    99.804114    2.0329076   -76.171338            0     19.23692   -6.2786691    826.47429   -166.03132            0    92.539464 
+      90    749.08722   -1946.9837   -1902.3259    17798.557   -2863.7579    42.068808   0.24338058            0    96.181716   0.96183793   -69.955449            0    24.615308    -11.58277    903.68837   -190.13841            0     120.6914 
+     100    1109.6997   -1968.5874   -1902.4313   -4490.2776    -2755.896   -7.1232734   0.21757686            0    61.806176    7.0827207   -75.645383            0    20.114879   -6.2371839    863.56324   -198.56967            0    122.09951 
+Loop time of 0.657427 on 1 procs for 100 steps with 21 atoms
+
+Performance: 13.142 ns/day, 1.826 hours/ns, 152.108 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.59308    | 0.59308    | 0.59308    |   0.0 | 90.21
+Neigh   | 0.020665   | 0.020665   | 0.020665   |   0.0 |  3.14
+Comm    | 0.0015757  | 0.0015757  | 0.0015757  |   0.0 |  0.24
+Output  | 0.00039387 | 0.00039387 | 0.00039387 |   0.0 |  0.06
+Modify  | 0.04156    | 0.04156    | 0.04156    |   0.0 |  6.32
+Other   |            | 0.000154   |            |       |  0.02
+
+Nlocal:    21 ave 21 max 21 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    546 ave 546 max 546 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1096 ave 1096 max 1096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1306 ave 1306 max 1306 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1306
+Ave neighs/atom = 62.1905
+Neighbor list builds = 10
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4
new file mode 100644
index 0000000000..1492865c17
--- /dev/null
+++ b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4
@@ -0,0 +1,116 @@
+LAMMPS (4 Jan 2019)
+# ReaxFF potential for RDX system
+# this run is equivalent to reax/in.reax.rdx
+
+units		real
+
+atom_style	charge
+read_data	data.rdx
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  21 atoms
+
+pair_style      reax/c control.reax_c.rdx
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+
+thermo		10
+thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	1.0
+
+#dump		1 all atom 10 dump.reaxc.rdx
+
+#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+run		100
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.62 | 12.08 | 13.84 Mbytes
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
+       0            0   -1884.3081   -1884.3081    27186.178   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79987            0    168.88452 
+      10    1288.6116   -1989.6644   -1912.8422   -19456.355   -2734.6769    -15.60722    0.2017796            0    54.629559    3.1252284     -77.7067            0    14.933902   -5.8108544    843.92073   -180.43321            0    107.75934 
+      20    538.95818   -1942.7037   -1910.5731   -10725.629   -2803.7394    7.9078295  0.077926694            0     81.61005   0.22951941   -57.557106            0    30.331206   -10.178049     878.9901   -159.68969            0    89.313929 
+      30    463.09529   -1933.5765   -1905.9685   -33255.529    -2749.859   -8.0154758  0.027628845            0    81.627406    0.1197241    -50.26229            0     20.82031   -9.6327013    851.88715   -149.49497            0    79.205706 
+      40    885.49462   -1958.9125   -1906.1227   -4814.6528   -2795.6439    9.1506212   0.13747486            0     70.94804   0.24360501   -57.862675            0    19.076509   -11.141214     873.7389   -159.99391            0    92.434076 
+      50    861.16112   -1954.4601    -1903.121   -1896.6704   -2784.8452    3.8270543   0.15793292            0    79.851662    3.3492078   -78.066133            0    32.628979   -7.9565431    872.81857    -190.9857            0    114.75999 
+      60    1167.7837   -1971.8434   -1902.2245   -3482.8961   -2705.8635   -17.121601   0.22749083            0    44.507696    7.8559922   -74.789025            0    16.256492   -4.6046625    835.83053   -188.33688            0    114.19412 
+      70    1439.9917   -1989.3024   -1903.4555    23845.887   -2890.7894    31.958677   0.26671714            0    85.758424    3.1804092   -71.002955            0    24.357221   -10.311284    905.86805   -175.38496            0     106.7967 
+      80    502.39695   -1930.7548   -1900.8039   -20356.331   -2703.8113   -18.662598   0.11286102            0    99.803743    2.0329429   -76.171299            0    19.236922   -6.2786652     826.4744   -166.03139            0    92.539525 
+      90    749.08478    -1946.984   -1902.3264    17798.605   -2863.7581    42.068587   0.24338052            0    96.181622   0.96184063   -69.955519            0    24.615456   -11.582749    903.68853   -190.13827            0    120.69126 
+     100    1109.6952   -1968.5879   -1902.4321   -4490.2728   -2755.8985   -7.1225966   0.21757682            0    61.805902    7.0826502    -75.64544            0    20.115369   -6.2372513    863.56451   -198.56956            0    122.09944 
+Loop time of 0.634333 on 4 procs for 100 steps with 21 atoms
+
+Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s
+93.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.53395    | 0.5352     | 0.53805    |   0.2 | 84.37
+Neigh   | 0.0088253  | 0.012023   | 0.016203   |   2.4 |  1.90
+Comm    | 0.0051677  | 0.0081     | 0.0093861  |   1.9 |  1.28
+Output  | 0.00049353 | 0.00054371 | 0.00058222 |   0.0 |  0.09
+Modify  | 0.074155   | 0.078299   | 0.081472   |   0.9 | 12.34
+Other   |            | 0.0001715  |            |       |  0.03
+
+Nlocal:    5.25 ave 15 max 0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Nghost:    355.5 ave 432 max 282 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:    298.75 ave 822 max 0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+FullNghs:  326.5 ave 927 max 0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1306
+Ave neighs/atom = 62.1905
+Neighbor list builds = 10
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1
new file mode 100644
index 0000000000..86dc1c323a
--- /dev/null
+++ b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1
@@ -0,0 +1,114 @@
+LAMMPS (4 Jan 2019)
+# ReaxFF potential for TATB system
+# this run is equivalent to reax/in.reax.tatb,
+
+units		real
+
+atom_style	charge
+read_data	data.tatb
+  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  384 atoms
+
+pair_style      reax/c control.reax_c.tatb
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	delay 0 every 5 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+fix   		4 all reax/c/bonds 5 bonds.reaxc
+
+thermo		5
+thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	0.0625
+
+#dump		1 all custom 100 dump.reaxc.tatb id type q x y z
+
+#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+fix 		3 all reax/c/species 1 5 5 species.tatb
+
+run		25
+Neighbor list info ...
+  update every 5 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 169.6 | 169.6 | 169.6 Mbytes
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
+       0            0   -44760.998   -44760.998    7827.7879   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6394            0    6391.0274 
+       5   0.61603942   -44761.698   -44760.994     8934.628   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379    -8738.193            0    6388.6691 
+      10    2.3525549   -44763.227   -44760.541    12288.614   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50358   -1560.7569    252.85309   -655.44063    18850.391   -8730.9684            0    6381.7061 
+      15    4.9013311    -44766.36   -44760.764    17716.982   -61103.434    489.14721    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2449            0    6370.4111 
+      20    7.8294673   -44769.686   -44760.747    25205.558   -61089.006    490.21313     4.719302            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.5142            0    6355.2654 
+      25    10.697904   -44772.904   -44760.691    34232.821   -61069.308    490.25886    4.7163736            0    1570.7397    20.181346   -251.91378   -1582.3261    253.82253   -653.53184    18791.975   -8684.3541            0    6336.8349 
+Loop time of 7.80985 on 1 procs for 25 steps with 384 atoms
+
+Performance: 0.017 ns/day, 1388.418 hours/ns, 3.201 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.003      | 5.003      | 5.003      |   0.0 | 64.06
+Neigh   | 1.1164     | 1.1164     | 1.1164     |   0.0 | 14.29
+Comm    | 0.0065806  | 0.0065806  | 0.0065806  |   0.0 |  0.08
+Output  | 0.00029969 | 0.00029969 | 0.00029969 |   0.0 |  0.00
+Modify  | 1.6831     | 1.6831     | 1.6831     |   0.0 | 21.55
+Other   |            | 0.0004976  |            |       |  0.01
+
+Nlocal:    384 ave 384 max 384 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7559 ave 7559 max 7559 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    286828 ave 286828 max 286828 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  336304 ave 336304 max 336304 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 336304
+Ave neighs/atom = 875.792
+Neighbor list builds = 5
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:08
diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4
new file mode 100644
index 0000000000..7dc9867f5a
--- /dev/null
+++ b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4
@@ -0,0 +1,114 @@
+LAMMPS (4 Jan 2019)
+# ReaxFF potential for TATB system
+# this run is equivalent to reax/in.reax.tatb,
+
+units		real
+
+atom_style	charge
+read_data	data.tatb
+  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  384 atoms
+
+pair_style      reax/c control.reax_c.tatb
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	delay 0 every 5 check no
+
+fix		1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
+fix   		4 all reax/c/bonds 5 bonds.reaxc
+
+thermo		5
+thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	0.0625
+
+#dump		1 all custom 100 dump.reaxc.tatb id type q x y z
+
+#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+fix 		3 all reax/c/species 1 5 5 species.tatb
+
+run		25
+Neighbor list info ...
+  update every 5 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
+       0            0   -44760.998   -44760.998    7827.7866   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6398            0    6391.0277 
+       5   0.61603968   -44761.698   -44760.994    8934.6336   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1906            0    6388.6666 
+      10    2.3525543   -44763.227   -44760.541    12288.588   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9756            0    6381.7133 
+      15    4.9013233    -44766.36   -44760.764    17716.934   -61103.434    489.14722    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2627            0    6370.4289 
+      20    7.8294615   -44769.686   -44760.747    25205.586   -61089.006    490.21314    4.7193021            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.4958            0    6355.2471 
+      25    10.697919   -44772.904   -44760.691    34232.898   -61069.308    490.25887    4.7163736            0    1570.7397    20.181347   -251.91377   -1582.3261    253.82253   -653.53184    18791.975   -8684.3285            0    6336.8093 
+Loop time of 4.34178 on 4 procs for 25 steps with 384 atoms
+
+Performance: 0.031 ns/day, 771.872 hours/ns, 5.758 timesteps/s
+96.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.1756     | 3.1763     | 3.1771     |   0.0 | 73.16
+Neigh   | 0.58917    | 0.59661    | 0.6035     |   0.9 | 13.74
+Comm    | 0.0088837  | 0.010178   | 0.011116   |   0.8 |  0.23
+Output  | 0.00036407 | 0.0019013  | 0.003552   |   2.7 |  0.04
+Modify  | 0.54882    | 0.55637    | 0.56413    |   0.8 | 12.81
+Other   |            | 0.0004123  |            |       |  0.01
+
+Nlocal:    96 ave 96 max 96 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    5118 ave 5118 max 5118 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    79754 ave 79754 max 79754 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  84076 ave 84076 max 84076 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 336304
+Ave neighs/atom = 875.792
+Neighbor list builds = 5
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04

From 2e60e461a08fe3fe441503614fe08485702cc07a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 18:12:37 -0500
Subject: [PATCH 237/405] must convert regions bounding box to lattice
 coordinates before checking to reduce lattice creation range

---
 src/create_atoms.cpp | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ddbf2e6b59..83175b9afb 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -709,6 +709,7 @@ void CreateAtoms::add_lattice()
   xmin = ymin = zmin = BIG;
   xmax = ymax = zmax = -BIG;
 
+  // convert to lattice coordinates and set bounding box
   domain->lattice->bbox(1,bboxlo[0],bboxlo[1],bboxlo[2],
                         xmin,ymin,zmin,xmax,ymax,zmax);
   domain->lattice->bbox(1,bboxhi[0],bboxlo[1],bboxlo[2],
@@ -729,12 +730,14 @@ void CreateAtoms::add_lattice()
   // narrow down min/max further by extent of the region, if possible
 
   if ((style == REGION) && domain->regions[nregion]->bboxflag) {
-    const double rxmin = domain->regions[nregion]->extent_xlo;
-    const double rxmax = domain->regions[nregion]->extent_xhi;
-    const double rymin = domain->regions[nregion]->extent_ylo;
-    const double rymax = domain->regions[nregion]->extent_yhi;
-    const double rzmin = domain->regions[nregion]->extent_zlo;
-    const double rzmax = domain->regions[nregion]->extent_zhi;
+    double rxmin = domain->regions[nregion]->extent_xlo;
+    double rxmax = domain->regions[nregion]->extent_xhi;
+    double rymin = domain->regions[nregion]->extent_ylo;
+    double rymax = domain->regions[nregion]->extent_yhi;
+    double rzmin = domain->regions[nregion]->extent_zlo;
+    double rzmax = domain->regions[nregion]->extent_zhi;
+    domain->lattice->box2lattice(rxmin,rymin,rzmin);
+    domain->lattice->box2lattice(rxmax,rymax,rzmax);
 
     if (rxmin > xmin) xmin = (rxmin > xmax) ? xmax : rxmin;
     if (rxmax < xmax) xmax = (rxmax < xmin) ? xmin : rxmax;

From f28ab59695978c7c0d4224c3962c7dbae2194713 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 18:12:56 -0500
Subject: [PATCH 238/405] output bounding box info for regions, if present

---
 src/info.cpp | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/info.cpp b/src/info.cpp
index ec4e3ce9a9..76fb75d7d7 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -532,6 +532,12 @@ void Info::command(int narg, char **arg)
       fprintf(out,"Region[%3d]: %s,  style = %s,  side = %s\n",
               i, regs[i]->id, regs[i]->style,
               regs[i]->interior ? "in" : "out");
+      if (regs[i]->bboxflag)
+        fprintf(out,"     Boundary: lo %g %g %g  hi %g %g %g\n",
+                regs[i]->extent_xlo, regs[i]->extent_ylo,
+                regs[i]->extent_zlo, regs[i]->extent_xhi,
+                regs[i]->extent_yhi, regs[i]->extent_zhi);
+      else fprintf(out,"     No Boundary\n");
     }
   }
 

From 763dda64af67f6929cf285bdff0f33059c968871 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 18:45:17 -0500
Subject: [PATCH 239/405] update lib/gpu/README to current state

---
 lib/gpu/README | 99 +++++++++++++++-----------------------------------
 1 file changed, 30 insertions(+), 69 deletions(-)

diff --git a/lib/gpu/README b/lib/gpu/README
index 15b65516ac..6cc386270d 100644
--- a/lib/gpu/README
+++ b/lib/gpu/README
@@ -91,51 +91,14 @@ Performance Computers - Three-Body Potentials. Computer Physics Communications.
 
 ----
 
-NOTE: Installation of the CUDA SDK is not required.
+NOTE: Installation of the CUDA SDK is not required, only the CUDA
+toolkit itself or an OpenCL 1.2 compatible header and library.
 
-Current styles supporting GPU acceleration:
+Pair styles supporting GPU acceleration this this library
+are marked in the list of Pair style potentials with a "g".
+See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html
 
-     1  beck
-     2  born/coul/long
-     3  born/coul/wolf
-     4  born
-     5  buck/coul/cut
-     6  buck/coul/long
-     7  buck
-     8  colloid
-     9  coul/dsf
-    10  coul/long
-    11  eam/alloy
-    12  eam/fs
-    13  eam
-    14  gauss
-    15  gayberne
-    16  lj96/cut
-    17  lj/charmm/coul/long
-    18  lj/class2/coul/long
-    19  lj/class2
-    20  lj/cut/coul/cut
-    21  lj/cut/coul/debye
-    22  lj/cut/coul/dsf
-    23  lj/cut/coul/long
-    24  lj/cut/coul/msm
-    25  lj/cut/dipole/cut
-    26  lj/cut
-    27  lj/expand
-    28  lj/gromacs
-    29  lj/sdk/coul/long
-    30  lj/sdk
-    31  lj/sf/dipole/sf
-    32  mie/cut
-    33  morse
-    34  resquared
-    35  soft
-    36  sw
-    37  table
-    38  yukawa/colloid
-    39  yukawa
-    40  pppm
-    41  ufm
+In addition the (plain) pppm kspace style is supported as well.
 
 
                      MULTIPLE LAMMPS PROCESSES
@@ -165,7 +128,8 @@ that ships with the CUDA toolkit, but also with the CUDA driver library
 (libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS
 on the head node of a GPU cluster, this library may not be installed,
 so you may need to copy it over from one of the compute nodes (best into
-this directory).
+this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy
+libcuda.so library, that can be used for linking (but not for running).
 
 The gpu library supports 3 precision modes as determined by 
 the CUDA_PRECISION variable:
@@ -174,40 +138,37 @@ the CUDA_PRECISION variable:
   CUDA_PRECISION = -D_DOUBLE_DOUBLE  # Double precision for all calculations
   CUDA_PRECISION = -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
 
-NOTE: PPPM acceleration can only be run on GPUs with compute capability>=1.1.
-      You will get the error "GPU library not compiled for this accelerator."
-      when attempting to run PPPM on a GPU with compute capability 1.0.
+As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are
+supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer
+are supported. There are some limitations of this library for GPUs older
+than that, which require additional preprocessor flag, and limit features,
+but they are kept for historical reasons. There is no value in trying to
+use those GPUs for production calculations.
 
-NOTE: Double precision is only supported on certain GPUs (with
-      compute capability>=1.3). If you compile the GPU library for
-      a GPU with compute capability 1.1 and 1.2, then only single
-      precision FFTs are supported, i.e. LAMMPS has to be compiled
-      with -DFFT_SINGLE. For details on configuring FFT support in 
-      LAMMPS, see http://lammps.sandia.gov/doc/Section_start.html#2_2_4
-      
-NOTE: For graphics cards with compute capability>=1.3 (e.g. Tesla C1060),
-      make sure that -arch=sm_13 is set on the CUDA_ARCH line.
+You have to make sure that you set a CUDA_ARCH line suitable for your
+hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40
+or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures
+and CUDA compatible GPUs can be found e.g. here: 
+https://en.wikipedia.org/wiki/CUDA#GPUs_supported
 
-NOTE: For newer graphics card (a.k.a. "Fermi", e.g. Tesla C2050), make 
-      sure that either -arch=sm_20 or -arch=sm_21 is set on the 
-      CUDA_ARCH line, depending on hardware and CUDA toolkit version.
+NOTE: when compiling with CMake, all of the considerations listed below
+are considered within the CMake configuration process, so no separate 
+compilation of the gpu library is required. Also this will build in support
+for all compute architecture that are supported by the CUDA toolkit version
+used to build the gpu library.
 
-NOTE: The gayberne/gpu pair style will only be installed if the ASPHERE
-      package has been installed.
-
-NOTE: The cg/cmm/gpu and cg/cmm/coul/long/gpu pair styles will only be
-      installed if the USER-CG-CMM package has been installed.
-
-NOTE: The lj/cut/coul/long/gpu, cg/cmm/coul/long/gpu, coul/long/gpu,
-      lj/charmm/coul/long/gpu and pppm/gpu styles will only be installed
-      if the KSPACE package has been installed.
+Please note the CUDA_CODE settings in Makefile.linux_multi, which allows
+to compile this library with support for multiple GPUs. This list can be
+extended for newer GPUs with newer CUDA toolkits and should allow to build
+a single GPU library compatible with all GPUs that are worth using for
+GPU acceleration and supported by the current CUDA toolkits and drivers.
 
 NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, 
       or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in 
       src/MAKE/Makefile.foo) should be consistent with that specified 
       when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
 
-                      EXAMPLE BUILD PROCESS
+                      EXAMPLE CONVENTIONAL BUILD PROCESS
                   --------------------------------
                     
 cd ~/lammps/lib/gpu

From 8ee1fefe1965ca3e4446874b808f78c62860c7f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 18:46:43 -0500
Subject: [PATCH 240/405] add pointer to README and Manual to help.

---
 lib/gpu/Install.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index 69a434e228..d06a37567a 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -30,6 +30,9 @@ optionally uses Makefile.auto to build the GPU library -> libgpu.a
   and to copy a Makefile.lammps.esuffix -> Makefile.lammps
 optionally copies Makefile.auto to a new Makefile.osuffix
 
+See lib/gpu/README and the LAMMPS manual for more information
+on which settings to use and how to build.
+
 Examples:
 
 make lib-gpu args="-b"      # build GPU lib with default Makefile.linux

From 5c927d484e24c8605c8e93e03b25855c9e128569 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 19:09:59 -0500
Subject: [PATCH 241/405] add missing atom->delete_callback()

---
 src/REPLICA/fix_hyper_local.cpp | 2 ++
 src/USER-MISC/fix_ffl.cpp       | 3 +++
 2 files changed, 5 insertions(+)

diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index 25dd3d72af..60198f4ddf 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -205,6 +205,8 @@ FixHyperLocal::~FixHyperLocal()
   memory->destroy(bonds);
   memory->destroy(numbond);
 
+  atom->delete_callback(id,0);
+
   memory->destroy(maxstrain);
   memory->destroy(maxstrain_region);
   memory->destroy(maxstrain_bondindex);
diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp
index d2a57fd2d0..9ab113aeaa 100644
--- a/src/USER-MISC/fix_ffl.cpp
+++ b/src/USER-MISC/fix_ffl.cpp
@@ -136,6 +136,9 @@ FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) :
 FixFFL::~FixFFL() {
   delete random;
 
+  atom->delete_callback(id,0);
+  atom->delete_callback(id,1);
+
   memory->destroy(sqrt_m);
   memory->destroy(ffl_tmp1);
   memory->destroy(ffl_tmp2);

From bc2eeaf22a2e070d463389ec5a476902283c42e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 31 Jan 2019 19:10:14 -0500
Subject: [PATCH 242/405] remove extraneous atom->delete_callback()

---
 src/USER-MISC/fix_filter_corotate.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp
index 717861e06f..f6cc1c435f 100644
--- a/src/USER-MISC/fix_filter_corotate.cpp
+++ b/src/USER-MISC/fix_filter_corotate.cpp
@@ -217,7 +217,6 @@ FixFilterCorotate::~FixFilterCorotate()
   memory->destroy(dn2dx);
   memory->destroy(dn3dx);
 
-  atom->delete_callback(id,2);
   atom->delete_callback(id,0);
 
   // delete locally stored arrays

From 7fcc76f071ef25d6798a9cf43483a058df1b3eb9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Jan 2019 16:15:57 -0500
Subject: [PATCH 243/405] implement the first three convenience utility
 functions

---
 src/utils.cpp | 439 ++++++++++++++++++++++++++++++++++++++++++++++++++
 src/utils.h   |  76 +++++++++
 2 files changed, 515 insertions(+)
 create mode 100644 src/utils.cpp
 create mode 100644 src/utils.h

diff --git a/src/utils.cpp b/src/utils.cpp
new file mode 100644
index 0000000000..8709aef3eb
--- /dev/null
+++ b/src/utils.cpp
@@ -0,0 +1,439 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "utils.h"
+#include "error.h"
+
+/*! \file utils.cpp */
+
+/*
+ * Mini regex-module adapted from https://github.com/kokke/tiny-regex-c
+ * which is in the public domain.
+ * 
+ * Supports:
+ * ---------
+ *   '.'        Dot, matches any character
+ *   '^'        Start anchor, matches beginning of string
+ *   '$'        End anchor, matches end of string
+ *   '*'        Asterisk, match zero or more (greedy)
+ *   '+'        Plus, match one or more (greedy)
+ *   '?'        Question, match zero or one (non-greedy)
+ *   '[abc]'    Character class, match if one of {'a', 'b', 'c'}
+ *   '[a-zA-Z]' Character ranges, the character set of the ranges { a-z | A-Z }
+ *   '\s'       Whitespace, \t \f \r \n \v and spaces
+ *   '\S'       Non-whitespace
+ *   '\w'       Alphanumeric, [a-zA-Z0-9_]
+ *   '\W'       Non-alphanumeric
+ *   '\d'       Digits, [0-9]
+ *   '\D'       Non-digits
+ *
+ * *NOT* supported:
+ *   '[^abc]'   Inverted class
+ *   'a|b'      Branches
+ *   '(abc)+'   Groups
+ */
+
+extern "C"
+{
+  /** Match text against a (simplified) regular expression
+   * (regexp will be compiled automatically). */
+  static int  re_match(const char *text, const char *pattern);
+}
+
+using namespace LAMMPS_NS;
+
+/** More flexible and specific matching of a string against a pattern.
+ *  This function is supposed to be a more safe, more specific and
+ *  simple to use API to find pattern matches. The purpose is to replace
+ *  uses of either strncmp() or strstr() in the code base to find
+ *  substrings safely. With strncmp() finding prefixes, the number of
+ *  characters to match must be counted, which can lead to errors,
+ *  while using "^pattern" will do the same with less problems.
+ *  Matching for suffixes using strstr() is not as specific as 'pattern$',
+ *  and complex matches, e.g. "^rigid.*\/small.*", to match all small
+ *  body optimized rigid fixes require only one test.
+ *
+ *  The use of std::string arguments allows for simple concatenation
+ *  even with char * type variables.
+ *  Example: utils::strmatch(text, std::string("^") + charptr)
+ */
+bool utils::strmatch(std::string text, std::string pattern)
+{
+  const int pos = re_match(text.c_str(),pattern.c_str());
+  return (pos >= 0);
+}
+
+/* utility function to avoid code repetition when parsing args */
+int utils::cfvarg(std::string mode, const char *arg, char *&cfv_id)
+{
+  int rv = utils::NONE;
+  cfv_id = NULL;
+
+  if (!arg) return rv;
+
+  if (utils::strmatch(arg,std::string("^[") + mode + "]_")) {
+    if (*arg == 'c') rv = utils::COMPUTE;
+    else if (*arg == 'f') rv = utils::FIX;
+    else if (*arg == 'v') rv = utils::VARIABLE;
+    else return rv;             // should not happen
+
+    arg += 2;
+    int n = strlen(arg)+1;
+    cfv_id = new char[n];
+    strcpy(cfv_id,arg);
+  }
+
+  return rv;
+}
+
+/* like fgets() but aborts with an error or EOF is encountered */
+void utils::sfgets(char* srcname, int srcline, char *s, int size,
+                   FILE *fp, std::string filename, Error *error)
+{
+  char *rv = fgets(s,size,fp);
+  if (rv == NULL) { // something went wrong
+    std::string errmsg;
+
+    if (feof(fp)) {
+      errmsg = "Unexpected end of file while reading file '";
+    } else if (ferror(fp)) {
+      errmsg = "Unexpected error while reading file '";
+    } else {
+      errmsg = "Unexpected short read while reading file '";
+    }
+    errmsg += filename + "'";
+
+    if (error) error->one(srcname,srcline,errmsg.c_str());
+    if (s) *s = '\0'; // truncate string to empty in case error is NULL
+  }
+  return;
+}
+
+/* ------------------------------------------------------------------ */
+
+extern "C" {
+  /* Typedef'd pointer to get abstract datatype. */
+  typedef struct regex_t *re_t;
+
+  /* Compile regex string pattern to a regex_t-array. */
+  static re_t re_compile(const char *pattern);
+
+
+  /* Find matches of the compiled pattern inside text. */
+  static int  re_matchp(const char *text, re_t pattern);
+
+
+/* Definitions: */
+
+#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */
+#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in.   */
+
+
+  enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS,
+         CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT,
+         ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ };
+
+  typedef struct regex_t {
+    unsigned char  type;   /* CHAR, STAR, etc.                      */
+    union {
+      unsigned char  ch;   /*      the character itself             */
+      unsigned char *ccl;  /*  OR  a pointer to characters in class */
+    };
+  } regex_t;
+
+/* Private function declarations: */
+  static int matchpattern(regex_t *pattern, const char *text);
+  static int matchcharclass(char c, const char *str);
+  static int matchstar(regex_t p, regex_t *pattern, const char *text);
+  static int matchplus(regex_t p, regex_t *pattern, const char *text);
+  static int matchone(regex_t p, char c);
+  static int matchdigit(char c);
+  static int matchalpha(char c);
+  static int matchwhitespace(char c);
+  static int matchmetachar(char c, const char *str);
+  static int matchrange(char c, const char *str);
+  static int ismetachar(char c);
+
+/* Semi-public functions: */
+  int re_match(const char *text, const char *pattern)
+  {
+    return re_matchp(text, re_compile(pattern));
+  }
+
+  int re_matchp(const char *text, re_t pattern)
+  {
+    if (pattern != 0) {
+      if (pattern[0].type == BEGIN) {
+        return ((matchpattern(&pattern[1], text)) ? 0 : -1);
+      } else {
+        int idx = -1;
+
+        do {
+          idx += 1;
+        
+          if (matchpattern(pattern, text)) {
+            if (text[0] == '\0')
+              return -1;
+        
+            return idx;
+          }
+        }
+        while (*text++ != '\0');
+      }
+    }
+    return -1;
+  }
+
+  re_t re_compile(const char *pattern)
+  {
+    /* The sizes of the two static arrays below substantiates the static RAM usage of this module.
+       MAX_REGEXP_OBJECTS is the max number of symbols in the expression.
+       MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */
+    static regex_t re_compiled[MAX_REGEXP_OBJECTS];
+    static unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
+    int ccl_bufidx = 1;
+
+    char c;     /* current char in pattern   */
+    int i = 0;  /* index into pattern        */
+    int j = 0;  /* index into re_compiled    */
+
+    while (pattern[i] != '\0' && (j+1 < MAX_REGEXP_OBJECTS)) {
+      c = pattern[i];
+
+      switch (c) {
+        /* Meta-characters: */
+      case '^': {    re_compiled[j].type = BEGIN;           } break;
+      case '$': {    re_compiled[j].type = END;             } break;
+      case '.': {    re_compiled[j].type = DOT;             } break;
+      case '*': {    re_compiled[j].type = STAR;            } break;
+      case '+': {    re_compiled[j].type = PLUS;            } break;
+      case '?': {    re_compiled[j].type = QUESTIONMARK;    } break;
+
+        /* Escaped character-classes (\s \w ...): */
+      case '\\': {
+        if (pattern[i+1] != '\0') {
+          /* Skip the escape-char '\\' */
+          i += 1;
+          /* ... and check the next */
+          switch (pattern[i]) {
+            /* Meta-character: */
+          case 'd': {    re_compiled[j].type = DIGIT;            } break;
+          case 'D': {    re_compiled[j].type = NOT_DIGIT;        } break;
+          case 'w': {    re_compiled[j].type = ALPHA;            } break;
+          case 'W': {    re_compiled[j].type = NOT_ALPHA;        } break;
+          case 's': {    re_compiled[j].type = WHITESPACE;       } break;
+          case 'S': {    re_compiled[j].type = NOT_WHITESPACE;   } break;
+
+            /* Escaped character, e.g. '.' or '$' */ 
+          default: {
+            re_compiled[j].type = CHAR;
+            re_compiled[j].ch = pattern[i];
+          } break;
+          }
+        }
+        /* '\\' as last char in pattern -> invalid regular expression. */
+      } break;
+
+        /* Character class: */
+      case '[': {
+        /* Remember where the char-buffer starts. */
+        int buf_begin = ccl_bufidx;
+
+        /* Look-ahead to determine if negated */
+        if (pattern[i+1] == '^') {
+          re_compiled[j].type = INV_CHAR_CLASS;
+          i += 1; /* Increment i to avoid including '^' in the char-buffer */
+        } else {
+          re_compiled[j].type = CHAR_CLASS;
+        }
+
+        /* Copy characters inside [..] to buffer */
+        while ((pattern[++i] != ']') && (pattern[i] != '\0')) {
+          /* Missing ] */ 
+          if (pattern[i] == '\\') {
+            if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) {
+              return 0;
+            }
+            ccl_buf[ccl_bufidx++] = pattern[i++];
+          } else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
+            return 0;
+          }
+          ccl_buf[ccl_bufidx++] = pattern[i];
+        }
+        if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
+          /* Catches cases such as [00000000000000000000000000000000000000][ */
+          return 0;
+        }
+        /* Null-terminate string end */
+        ccl_buf[ccl_bufidx++] = 0;
+        re_compiled[j].ccl = &ccl_buf[buf_begin];
+      } break;
+
+        /* Other characters: */
+      default: {
+        re_compiled[j].type = CHAR;
+        re_compiled[j].ch = c;
+      } break;
+      }
+      i += 1;
+      j += 1;
+    }
+    /* 'UNUSED' is a sentinel used to indicate end-of-pattern */
+    re_compiled[j].type = UNUSED;
+
+    return (re_t) re_compiled;
+  }
+
+
+/* Private functions: */
+  static int matchdigit(char c)
+  {
+    return ((c >= '0') && (c <= '9'));
+  }
+
+  static int matchalpha(char c)
+  {
+    return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z'));
+  }
+
+  static int matchwhitespace(char c)
+  {
+    return ((c == ' ') || (c == '\t') || (c == '\n') || (c == '\r') || (c == '\f') || (c == '\v'));
+  }
+
+  static int matchalphanum(char c)
+  {
+    return ((c == '_') || matchalpha(c) || matchdigit(c));
+  }
+
+  static int matchrange(char c, const char *str)
+  {
+    return ((c != '-') && (str[0] != '\0')
+            && (str[0] != '-') && (str[1] == '-')
+            && (str[1] != '\0') && (str[2] != '\0')
+            && ((c >= str[0]) && (c <= str[2])));
+  }
+
+  static int ismetachar(char c)
+  {
+    return ((c == 's') || (c == 'S')
+            || (c == 'w') || (c == 'W')
+            || (c == 'd') || (c == 'D'));
+  }
+
+  static int matchmetachar(char c, const char *str)
+  {
+    switch (str[0]) {
+    case 'd': return  matchdigit(c);
+    case 'D': return !matchdigit(c);
+    case 'w': return  matchalphanum(c);
+    case 'W': return !matchalphanum(c);
+    case 's': return  matchwhitespace(c);
+    case 'S': return !matchwhitespace(c);
+    default:  return (c == str[0]);
+    }
+  }
+
+  static int matchcharclass(char c, const char *str)
+  {
+    do {
+      if (matchrange(c, str)) {
+        return 1;
+      } else if (str[0] == '\\') {
+        /* Escape-char: increment str-ptr and match on next char */
+        str += 1;
+        if (matchmetachar(c, str)) {
+          return 1;
+        } else if ((c == str[0]) && !ismetachar(c)) {
+          return 1;
+        }
+      } else if (c == str[0]) {
+        if (c == '-') {
+          return ((str[-1] == '\0') || (str[1] == '\0'));
+        } else {
+          return 1;
+        }
+      }
+    }
+    while (*str++ != '\0');
+
+    return 0;
+  }
+
+  static int matchone(regex_t p, char c)
+  {
+    switch (p.type) {
+    case DOT:            return 1;
+    case CHAR_CLASS:     return  matchcharclass(c, (const char *)p.ccl);
+    case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl);
+    case DIGIT:          return  matchdigit(c);
+    case NOT_DIGIT:      return !matchdigit(c);
+    case ALPHA:          return  matchalphanum(c);
+    case NOT_ALPHA:      return !matchalphanum(c);
+    case WHITESPACE:     return  matchwhitespace(c);
+    case NOT_WHITESPACE: return !matchwhitespace(c);
+    default:             return  (p.ch == c);
+    }
+  }
+
+  static int matchstar(regex_t p, regex_t *pattern, const char *text)
+  {
+    do {
+      if (matchpattern(pattern, text))
+        return 1;
+    }
+    while ((text[0] != '\0') && matchone(p, *text++));
+
+    return 0;
+  }
+
+  static int matchplus(regex_t p, regex_t *pattern, const char *text)
+  {
+    while ((text[0] != '\0') && matchone(p, *text++)) {
+      if (matchpattern(pattern, text))
+        return 1;
+    }
+    return 0;
+  }
+
+  static int matchquestion(regex_t p, regex_t *pattern, const char *text)
+  {
+    if (p.type == UNUSED)
+      return 1;
+    if (matchpattern(pattern, text))
+      return 1;
+    if (*text && matchone(p, *text++))
+      return matchpattern(pattern, text);
+    return 0;
+  }
+
+/* Iterative matching */
+  static int matchpattern(regex_t *pattern, const char *text)
+  {
+    do {
+      if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) {
+        return matchquestion(pattern[0], &pattern[2], text);
+      } else if (pattern[1].type == STAR) {
+        return matchstar(pattern[0], &pattern[2], text);
+      } else if (pattern[1].type == PLUS) {
+        return matchplus(pattern[0], &pattern[2], text);
+      } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) {
+        return (text[0] == '\0');
+      }
+    }
+    while ((text[0] != '\0') && matchone(*pattern++, *text++));
+
+    return 0;
+  }
+}
diff --git a/src/utils.h b/src/utils.h
new file mode 100644
index 0000000000..230cb44cba
--- /dev/null
+++ b/src/utils.h
@@ -0,0 +1,76 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_UTILS_H
+#define LMP_UTILS_H
+
+/*! \file utils.h */
+
+#include <string>
+#include <cstdio>
+
+namespace LAMMPS_NS {
+
+  // forward declarations
+  class Error;
+
+  namespace utils {
+
+    /** \brief Match text against a simplified regex pattern
+     *
+     *  \param text the text to be matched against the pattern
+     *  \param pattern the search pattern, which may contain regexp markers
+     *  \return true if the pattern matches, false if not
+     */
+    bool strmatch(std::string text, std::string pattern);
+
+    /** Categories of special arguments for cfvarg() function
+     *
+     * Enum starts from 100 to avoid conflicts with other local define flags
+     */
+    enum {NONE=100,              /// does not match any category
+          COMPUTE,               /// processed a compute
+          FIX,                   /// processed a fix
+          VARIABLE               /// processed a variable
+    };
+
+    /** \brief Convenience function to process 'c_', 'f_', and 'v_' arguments
+     *
+     *  \param mode types to search for. 1-3 char string from 'c', 'f', or 'v'
+     *  \param arg  argument string to test against the prefixes
+     *  \param cfv_id name or ID of the compute, fix, or variable
+     *  \return utils::COMPUTE, utils::FIX, utils::VARIABLE or utils::NONE
+     */
+    int cfvarg(std::string mode, const char *arg, char *&cfv_id);
+
+    /** \brief safe wrapper around fgets() which aborts on errors
+     *  or EOF and prints a suitable error message to help debugging
+     *
+     *  \param srcname  name of the calling source file (from FLERR macro)
+     *  \param srcline  line in the calling source file (from FLERR macro)
+     *  \param s        buffer for storing the result of fgets()
+     *  \param size     size of buffer s (max number of bytes read by fgets())
+     *  \param fp       file pointer used by fgets()
+     *  \param filename file name associated with fp (for error message)
+     *  \param error    pointer to Error class instance (for abort)
+     */
+    void sfgets(char* srcname, int srcline, char *s, int size,
+                FILE *fp, std::string filename, Error *error);
+  }
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

From bb36e6e3c8bf8cadbd4558e03b1f2115c0db39bd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Jan 2019 16:44:31 -0500
Subject: [PATCH 244/405] implement some examples for using the
 utils::strmatch() function and use it for inexact Force::pair_match()

---
 src/GPU/fix_gpu.cpp           | 19 +++++++------------
 src/MANYBODY/fix_qeq_comb.cpp |  8 +++++---
 src/MC/fix_gcmc.cpp           |  7 +++----
 src/compute_group_group.cpp   |  4 +++-
 src/force.cpp                 | 24 ++++++------------------
 src/pair.cpp                  |  2 +-
 6 files changed, 25 insertions(+), 39 deletions(-)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 268a741032..fad74dc318 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -30,6 +30,7 @@
 #include "neighbor.h"
 #include "citeme.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -221,12 +222,11 @@ void FixGPU::init()
   // hybrid cannot be used with force/neigh option
 
   if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
-    if (force->pair_match("hybrid",1) != NULL ||
-        force->pair_match("hybrid/overlay",1) != NULL)
+    if (force->pair_match("^hybrid",0) != NULL)
       error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds");
+
   if (_particle_split < 0)
-    if (force->pair_match("hybrid",1) != NULL ||
-        force->pair_match("hybrid/overlay",1) != NULL)
+    if (force->pair_match("^hybrid",0) != NULL)
       error->all(FLERR,"GPU split param must be positive "
                  "for hybrid pair styles");
 
@@ -243,21 +243,16 @@ void FixGPU::init()
 
   // make sure fdotr virial is not accumulated multiple times
 
-  if (force->pair_match("hybrid",1) != NULL) {
+  if (force->pair_match("^hybrid",0) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
-        force->pair->no_virial_fdotr_compute = 1;
-  } else if (force->pair_match("hybrid/overlay",1) != NULL) {
-    PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
-    for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
+      if (utils::strmatch(hybrid->keywords[i],"/gpu$") == NULL)
         force->pair->no_virial_fdotr_compute = 1;
   }
 
   // rRESPA support
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     _nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 7146ee9d65..5019e7711a 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -33,6 +33,8 @@
 #include "update.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -121,12 +123,12 @@ void FixQEQComb::init()
   if (!atom->q_flag)
     error->all(FLERR,"Fix qeq/comb requires atom attribute q");
 
-  comb = (PairComb *) force->pair_match("comb",1);
-  comb3 = (PairComb3 *) force->pair_match("comb3",1);
+  comb = (PairComb *) force->pair_match("^comb",0);
+  comb3 = (PairComb3 *) force->pair_match("^comb3",0);
   if (comb == NULL && comb3 == NULL)
     error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index ebfb17390d..f1664e3540 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -46,9 +46,8 @@
 #include "thermo.h"
 #include "output.h"
 #include "neighbor.h"
-#include <iostream>
+#include "utils.h"
 
-using namespace std;
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -478,8 +477,8 @@ void FixGCMC::init()
     if ((force->kspace) ||
         (force->pair == NULL) ||
         (force->pair->single_enable == 0) ||
-        (force->pair_match("hybrid",0)) ||
-        (force->pair_match("eam",0)) ||
+        (force->pair_match("^hybrid",0)) ||
+        (force->pair_match("^eam",0)) ||
         (force->pair->tail_flag)
         ) {
       full_flag = true;
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index 51f84b020d..e55f679b2e 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -33,6 +33,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "math_const.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -124,7 +125,8 @@ void ComputeGroupGroup::init()
 
   if (pairflag && force->pair == NULL)
     error->all(FLERR,"No pair style defined for compute group/group");
-  if (force->pair_match("hybrid",0) == NULL && force->pair->single_enable == 0)
+  if (force->pair_match("^hybrid",0) == NULL
+      && force->pair->single_enable == 0)
     error->all(FLERR,"Pair style does not support compute group/group");
 
   // error if Kspace style does not compute group/group interactions
diff --git a/src/force.cpp b/src/force.cpp
index 567cf2c9c5..7ff5096ee4 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -35,6 +35,7 @@
 #include "group.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -287,26 +288,13 @@ Pair *Force::pair_match(const char *word, int exact, int nsub)
   int iwhich,count;
 
   if (exact && strcmp(pair_style,word) == 0) return pair;
-  else if (!exact && strstr(pair_style,word)) return pair;
-
-  else if (strstr(pair_style,"hybrid/overlay")) {
-    PairHybridOverlay *hybrid = (PairHybridOverlay *) pair;
-    count = 0;
-    for (int i = 0; i < hybrid->nstyles; i++)
-      if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
-          (!exact && strstr(hybrid->keywords[i],word))) {
-        iwhich = i;
-        count++;
-        if (nsub == count) return hybrid->styles[iwhich];
-      }
-    if (count == 1) return hybrid->styles[iwhich];
-
-  } else if (strstr(pair_style,"hybrid")) {
+  else if (!exact && utils::strmatch(pair_style,word)) return pair;
+  else if (utils::strmatch(pair_style,"^hybrid")) {
     PairHybrid *hybrid = (PairHybrid *) pair;
     count = 0;
     for (int i = 0; i < hybrid->nstyles; i++)
       if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
-          (!exact && strstr(hybrid->keywords[i],word))) {
+          (!exact && utils::strmatch(hybrid->keywords[i],word))) {
         iwhich = i;
         count++;
         if (nsub == count) return hybrid->styles[iwhich];
@@ -327,7 +315,7 @@ char *Force::pair_match_ptr(Pair *ptr)
 {
   if (ptr == pair) return pair_style;
 
-  if (strstr(pair_style,"hybrid")) {
+  if (utils::strmatch(pair_style,"^hybrid")) {
     PairHybrid *hybrid = (PairHybrid *) pair;
     for (int i = 0; i < hybrid->nstyles; i++)
       if (ptr == hybrid->styles[i]) return hybrid->keywords[i];
@@ -741,7 +729,7 @@ KSpace *Force::kspace_creator(LAMMPS *lmp)
 KSpace *Force::kspace_match(const char *word, int exact)
 {
   if (exact && strcmp(kspace_style,word) == 0) return kspace;
-  else if (!exact && strstr(kspace_style,word)) return kspace;
+  else if (!exact && utils::strmatch(kspace_style,word)) return kspace;
   return NULL;
 }
 
diff --git a/src/pair.cpp b/src/pair.cpp
index cc066713c9..6841b7dd8a 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -1619,7 +1619,7 @@ void Pair::write_file(int narg, char **arg)
   eamfp[0] = eamfp[1] = 0.0;
   double *eamfp_hold;
 
-  Pair *epair = force->pair_match("eam",0);
+  Pair *epair = force->pair_match("^eam",0);
   if (epair) epair->swap_eam(eamfp,&eamfp_hold);
 
   // if atom style defines charge, swap in dummy q vec

From 37821f4fa4afc6721fb4ba4efd4b4e5d98a6446b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 13:41:02 -0500
Subject: [PATCH 245/405] more specific style matching for kspace

---
 src/REPLICA/verlet_split.cpp        | 2 +-
 src/USER-INTEL/verlet_lrt_intel.cpp | 2 +-
 src/finish.cpp                      | 3 ++-
 3 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 05ea0877ab..7042fc6993 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -223,7 +223,7 @@ void VerletSplit::init()
   if (!force->kspace && comm->me == 0)
     error->warning(FLERR,"No Kspace calculation with verlet/split");
 
-  if (force->kspace_match("tip4p",0)) tip4p_flag = 1;
+  if (force->kspace_match("/tip4p",0)) tip4p_flag = 1;
   else tip4p_flag = 0;
 
   // currently TIP4P does not work with verlet/split, so generate error
diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index 5dd0da1939..2b28eea3a2 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -66,7 +66,7 @@ void VerletLRTIntel::init()
 {
   Verlet::init();
 
-  _intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0));
+  _intel_kspace = (PPPMIntel*)(force->kspace_match("^pppm/intel", 0));
 
   #ifndef LMP_INTEL_USELRT
   error->all(FLERR,
diff --git a/src/finish.cpp b/src/finish.cpp
index f35fb7e3a5..9ad8b44927 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -35,6 +35,7 @@
 #include "output.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 #ifdef LMP_USER_OMP
 #include "modify.h"
@@ -101,7 +102,7 @@ void Finish::end(int flag)
     if (update->whichflag == 1 &&
         strncmp(update->integrate_style,"verlet/split",12) == 0 &&
         universe->iworld == 1) neighflag = 0;
-    if (force->kspace && force->kspace_match("pppm",0)
+    if (force->kspace && force->kspace_match("^pppm",0)
         && force->kspace->fftbench) fftflag = 1;
   }
   if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1;

From a0699027f73cead3336f5de2a9a6c38b64c21993 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 22:26:31 -0500
Subject: [PATCH 246/405] fix typo

---
 src/GPU/fix_gpu.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index fad74dc318..54deede903 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -246,7 +246,7 @@ void FixGPU::init()
   if (force->pair_match("^hybrid",0) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (utils::strmatch(hybrid->keywords[i],"/gpu$") == NULL)
+      if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
         force->pair->no_virial_fdotr_compute = 1;
   }
 

From 0fe5b6c34c8f0ca364f1022ffaf119a3258645b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Jan 2019 22:27:04 -0500
Subject: [PATCH 247/405] apply cfvarg() function to compute reduce

---
 src/compute_reduce.cpp | 18 ++++++------------
 1 file changed, 6 insertions(+), 12 deletions(-)

diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 16dc84628a..67b34f3c59 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -27,6 +27,7 @@
 #include "variable.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -87,6 +88,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
 
   // parse values until one isn't recognized
 
+  char *suffix = NULL;
   which = new int[nargnew];
   argindex = new int[nargnew];
   flavor = new int[nargnew];
@@ -132,26 +134,18 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
       which[nvalues] = F;
       argindex[nvalues++] = 2;
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
-               strncmp(arg[iarg],"f_",2) == 0 ||
-               strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
-
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    } else if ((which[nvalues] = utils::cfvarg("cfv",arg[iarg],suffix))
+               != utils::NONE ) {
 
       char *ptr = strchr(suffix,'[');
       if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
+        if (!utils::strmatch(suffix,"\\[[0-9]+\\]$"))
           error->all(FLERR,"Illegal compute reduce command");
         argindex[nvalues] = atoi(ptr+1);
         *ptr = '\0';
       } else argindex[nvalues] = 0;
 
-      n = strlen(suffix) + 1;
+      int n = strlen(suffix) + 1;
       ids[nvalues] = new char[n];
       strcpy(ids[nvalues],suffix);
       nvalues++;

From a401998ede21b84a91050eb16e7ea2953c1e0465 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 30 Jan 2019 18:02:18 +0100
Subject: [PATCH 248/405] correct sfgets() API to use const char for
 preprocessor string. whitespace cleanup

---
 src/utils.cpp | 17 +++++++++--------
 src/utils.h   |  4 ++--
 2 files changed, 11 insertions(+), 10 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 8709aef3eb..c3c173a73f 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -20,7 +20,7 @@
 /*
  * Mini regex-module adapted from https://github.com/kokke/tiny-regex-c
  * which is in the public domain.
- * 
+ *
  * Supports:
  * ---------
  *   '.'        Dot, matches any character
@@ -98,8 +98,8 @@ int utils::cfvarg(std::string mode, const char *arg, char *&cfv_id)
 }
 
 /* like fgets() but aborts with an error or EOF is encountered */
-void utils::sfgets(char* srcname, int srcline, char *s, int size,
-                   FILE *fp, std::string filename, Error *error)
+void utils::sfgets(const char *srcname, int srcline, char *s, int size,
+                   FILE *fp, const char *filename, Error *error)
 {
   char *rv = fgets(s,size,fp);
   if (rv == NULL) { // something went wrong
@@ -112,7 +112,8 @@ void utils::sfgets(char* srcname, int srcline, char *s, int size,
     } else {
       errmsg = "Unexpected short read while reading file '";
     }
-    errmsg += filename + "'";
+    errmsg += filename;
+    errmsg += "'";
 
     if (error) error->one(srcname,srcline,errmsg.c_str());
     if (s) *s = '\0'; // truncate string to empty in case error is NULL
@@ -181,11 +182,11 @@ extern "C" {
 
         do {
           idx += 1;
-        
+
           if (matchpattern(pattern, text)) {
             if (text[0] == '\0')
               return -1;
-        
+
             return idx;
           }
         }
@@ -235,7 +236,7 @@ extern "C" {
           case 's': {    re_compiled[j].type = WHITESPACE;       } break;
           case 'S': {    re_compiled[j].type = NOT_WHITESPACE;   } break;
 
-            /* Escaped character, e.g. '.' or '$' */ 
+            /* Escaped character, e.g. '.' or '$' */
           default: {
             re_compiled[j].type = CHAR;
             re_compiled[j].ch = pattern[i];
@@ -260,7 +261,7 @@ extern "C" {
 
         /* Copy characters inside [..] to buffer */
         while ((pattern[++i] != ']') && (pattern[i] != '\0')) {
-          /* Missing ] */ 
+          /* Missing ] */
           if (pattern[i] == '\\') {
             if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) {
               return 0;
diff --git a/src/utils.h b/src/utils.h
index 230cb44cba..2596fcd774 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -64,8 +64,8 @@ namespace LAMMPS_NS {
      *  \param filename file name associated with fp (for error message)
      *  \param error    pointer to Error class instance (for abort)
      */
-    void sfgets(char* srcname, int srcline, char *s, int size,
-                FILE *fp, std::string filename, Error *error);
+    void sfgets(const char *srcname, int srcline, char *s, int size,
+                FILE *fp, const char *filename, Error *error);
   }
 }
 

From 989496d26c512ea72c110fd01c28bfb72f5b6c8b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 30 Jan 2019 18:03:23 +0100
Subject: [PATCH 249/405] use utils::sfgets() where the return status of
 fgets() is not checked

---
 src/pair_table.cpp | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index 0d692caccb..04b1e4ceee 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -26,6 +26,7 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -361,9 +362,9 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
 
   FILE *fp = force->open_potential(file);
   if (fp == NULL) {
-    char str[128];
-    snprintf(str,128,"Cannot open file %s",file);
-    error->one(FLERR,str);
+    std::string str("Cannot open file ");
+    str += file;
+    error->one(FLERR,str.c_str());
   }
 
   // loop until section found with matching keyword
@@ -374,17 +375,18 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
     if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line
     if (line[0] == '#') continue;                          // comment
     char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
+    if (strcmp(word,keyword) == 0) break;            // matching keyword
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section
     param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
-    for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+    for (int i = 0; i < tb->ninput; i++) 
+      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   }
 
   // read args on 2nd line of section
   // allocate table arrays for file values
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   param_extract(tb,line);
   memory->create(tb->rfile,tb->ninput,"pair:rfile");
   memory->create(tb->efile,tb->ninput,"pair:efile");
@@ -412,7 +414,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
   int rerror = 0;
   int cerror = 0;
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   for (int i = 0; i < tb->ninput; i++) {
     if (NULL == fgets(line,MAXLINE,fp))
       error->one(FLERR,"Premature end of file in pair table");

From 64834e4a3d01fa59bac248185282013e1267e200 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 1 Feb 2019 12:45:54 -0700
Subject: [PATCH 250/405] Update Kokkos library

---
 lib/kokkos/Makefile.kokkos                    |  37 ++++--
 lib/kokkos/README                             |   4 +-
 lib/kokkos/bin/nvcc_wrapper                   |  10 ++
 lib/kokkos/cmake/kokkos_options.cmake         |   1 +
 lib/kokkos/containers/src/Kokkos_DualView.hpp |  27 ++--
 .../containers/src/Kokkos_DynRankView.hpp     |  18 +--
 .../containers/unit_tests/TestDualView.hpp    | 100 +++++++++++++-
 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp |   3 +-
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp |   4 +
 .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp    |  11 +-
 .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp  |  77 ++++++-----
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp |  10 +-
 .../Kokkos_Cuda_Version_9_8_Compatibility.hpp |  10 +-
 lib/kokkos/core/src/Kokkos_CopyViews.hpp      |  56 +++++++-
 lib/kokkos/core/src/Kokkos_Crs.hpp            |  39 +++---
 lib/kokkos/core/src/Kokkos_Macros.hpp         |   4 +
 .../core/src/Kokkos_Parallel_Reduce.hpp       |   8 +-
 lib/kokkos/core/src/Kokkos_View.hpp           |  37 ++++--
 .../src/Threads/Kokkos_Threads_Parallel.hpp   |   8 +-
 .../Kokkos_Atomic_Compare_Exchange_Strong.hpp |  14 +-
 .../core/src/impl/Kokkos_Atomic_Exchange.hpp  |  21 ++-
 .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp |  13 +-
 .../core/src/impl/Kokkos_Atomic_Fetch_And.hpp |   9 ++
 .../core/src/impl/Kokkos_Atomic_Fetch_Or.hpp  |   9 ++
 .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp |  13 +-
 .../core/src/impl/Kokkos_Atomic_Generic.hpp   |  11 +-
 lib/kokkos/core/src/impl/Kokkos_Core.cpp      |  82 +++++++++++-
 lib/kokkos/core/src/impl/Kokkos_Utilities.hpp |   3 +
 lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp |  69 +---------
 .../core/src/impl/Kokkos_ViewMapping.hpp      |  21 ++-
 lib/kokkos/core/unit_test/TestCrs.hpp         | 125 ++++++++++++++++++
 lib/kokkos/core/unit_test/TestMDRange.hpp     |   7 +-
 lib/kokkos/core/unit_test/TestMDRange_d.hpp   |   2 +
 lib/kokkos/core/unit_test/TestRange.hpp       |  35 ++++-
 lib/kokkos/core/unit_test/TestTeamVector.hpp  |  25 ++--
 lib/kokkos/core/unit_test/TestViewCopy.hpp    |  60 ++++++---
 .../core/unit_test/TestViewMapping_a.hpp      |   7 +
 .../core/unit_test/cuda/TestCuda_Spaces.cpp   |   5 +
 .../unit_test/openmp/TestOpenMP_ViewAPI_e.cpp |   1 +
 .../unit_test/serial/TestSerial_ViewAPI_e.cpp |   2 +
 .../threads/TestThreads_ViewAPI_e.cpp         |   1 +
 lib/kokkos/generate_makefile.bash             |  10 ++
 .../scripts/testing_scripts/test_all_sandia   |  37 ++++--
 43 files changed, 797 insertions(+), 249 deletions(-)

diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index 84ce007639..a90e86b9f8 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -6,16 +6,16 @@ ifndef KOKKOS_PATH
 endif
 CXXFLAGS=$(CCFLAGS)
 
-# Options: Cuda,ROCm,OpenMP,Pthread,Qthreads,Serial
+# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial
 KOKKOS_DEVICES ?= "OpenMP"
-#KOKKOS_DEVICES ?= "Pthread"
+#KOKKOS_DEVICES ?= "Pthreads"
 # Options: 
 # Intel:    KNC,KNL,SNB,HSW,BDW,SKX
-# NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72
+# NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75
 # ARM:      ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2
 # IBM:      BGQ,Power7,Power8,Power9
 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega
-# AMD-CPUS: AMDAVX,Ryzen,Epyc
+# AMD-CPUS: AMDAVX,Ryzen,EPYC
 KOKKOS_ARCH ?= ""
 # Options: yes,no
 KOKKOS_DEBUG ?= "no"
@@ -224,7 +224,7 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
 else
   ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
      KOKKOS_INTERNAL_CXX11_FLAG := -std=c++11
-     #KOKKOS_INTERNAL_CXX14_FLAG := -std=c++14
+     KOKKOS_INTERNAL_CXX14_FLAG := -std=c++14
      KOKKOS_INTERNAL_CXX1Y_FLAG := -std=c++1y
      #KOKKOS_INTERNAL_CXX17_FLAG := -std=c++17
      #KOKKOS_INTERNAL_CXX1Z_FLAG := -std=c++1Z
@@ -276,6 +276,7 @@ KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pas
 KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal60)
 KOKKOS_INTERNAL_USE_ARCH_VOLTA70 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta70)
 KOKKOS_INTERNAL_USE_ARCH_VOLTA72 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta72)
+KOKKOS_INTERNAL_USE_ARCH_TURING75 := $(call kokkos_has_string,$(KOKKOS_ARCH),Turing75)
 KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35)  \
@@ -284,6 +285,7 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE
                                               + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60)  \
 					      + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
 					      + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
+					      + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53))
@@ -300,6 +302,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60)  \
 						+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
 						+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
+						+ $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53))
@@ -331,7 +334,7 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_
 # AMD based.
 KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX)
 KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen)
-KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),Epyc)
+KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),EPYC)
 KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(call kokkos_has_string,$(KOKKOS_ARCH),Kaveri)
 KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(call kokkos_has_string,$(KOKKOS_ARCH),Carrizo)
 KOKKOS_INTERNAL_USE_ARCH_FIJI := $(call kokkos_has_string,$(KOKKOS_ARCH),Fiji)
@@ -341,12 +344,12 @@ KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(call kokkos_has_string,$(KOKKOS_ARCH),gfx90
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_SSE42      := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM))
 KOKKOS_INTERNAL_USE_ARCH_AVX        := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX))
-KOKKOS_INTERNAL_USE_ARCH_AVX2       := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW))
+KOKKOS_INTERNAL_USE_ARCH_AVX2       := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_EPYC))
 KOKKOS_INTERNAL_USE_ARCH_AVX512MIC  := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNL))
 KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SKX))
 
 # Decide what ISA level we are able to support.
-KOKKOS_INTERNAL_USE_ISA_X86_64    := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX))
+KOKKOS_INTERNAL_USE_ISA_X86_64    := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX) + $(KOKKOS_INTERNAL_USE_ARCH_EPYC))
 KOKKOS_INTERNAL_USE_ISA_KNC       := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNC))
 KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER8) + $(KOKKOS_INTERNAL_USE_ARCH_POWER9))
 KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER7))
@@ -658,6 +661,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1)
   endif
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_EPYC), 1)
+  tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AMD_EPYC")
+  tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AMD_AVX2")
+
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1)
+    KOKKOS_CXXFLAGS += -mavx2
+    KOKKOS_LDFLAGS += -mavx2
+  else
+    KOKKOS_CXXFLAGS += -march=znver1 -mtune=znver1
+    KOKKOS_LDFLAGS += -march=znver1 -mtune=znver1
+  endif
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1)
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80")
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX")
@@ -950,6 +966,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
     tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA72")
     KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_72
   endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_TURING75), 1)
+    tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_TURING")
+    tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_TURING75")
+    KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_75
+  endif
 
   ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
     KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)
diff --git a/lib/kokkos/README b/lib/kokkos/README
index 4b6d4170e0..cb6ceb5581 100644
--- a/lib/kokkos/README
+++ b/lib/kokkos/README
@@ -73,6 +73,8 @@ For specifics see the LICENSE file contained in the repository or distribution.
   * NVCC 7.5 for CUDA (with gcc 4.8.4)
   * NVCC 8.0.44 for CUDA (with gcc 5.3.0)
   * NVCC 9.1 for CUDA (with gcc 6.1.0)
+  * NVCC 9.2 for CUDA (with gcc 7.2.0)
+  * NVCC 10.0 for CUDA (with gcc 7.4.0)
 
 ### Primary tested compilers on Power 8 are:
   * GCC 6.4.0 (OpenMP,Serial)
@@ -109,7 +111,7 @@ GCC:   -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits
        -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized
 Intel: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized
 Clang: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized
-NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized
+NVCC:  -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized
 
 Other compilers are tested occasionally, in particular when pushing from develop to 
 master branch, without -Werror and only for a select set of backends.
diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper
index f926ae024c..94bc72854e 100755
--- a/lib/kokkos/bin/nvcc_wrapper
+++ b/lib/kokkos/bin/nvcc_wrapper
@@ -308,6 +308,16 @@ do
   shift
 done
 
+#Check if nvcc exists
+if [ $host_only -ne 1 ]; then
+  var=$(which nvcc )
+  if [ $? -gt 0 ]; then
+    echo "Could not find nvcc in PATH"
+    exit $?
+  fi
+fi
+
+
 # Only print host compiler version
 if [ $get_host_version -eq 1 ]; then
   $host_compiler --version
diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake
index 580d1d322b..be494e5df0 100644
--- a/lib/kokkos/cmake/kokkos_options.cmake
+++ b/lib/kokkos/cmake/kokkos_options.cmake
@@ -104,6 +104,7 @@ list(APPEND KOKKOS_ARCH_LIST
      Pascal61        # (GPU) NVIDIA Pascal generation CC 6.1
      Volta70         # (GPU) NVIDIA Volta generation CC 7.0
      Volta72         # (GPU) NVIDIA Volta generation CC 7.2
+     Turing75         # (GPU) NVIDIA Turing generation CC 7.5
     )
 
 # List of possible device architectures.
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index adba0c4158..f6631a4149 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -832,16 +832,14 @@ void
 deep_copy (DualView<DT,DL,DD,DM> dst, // trust me, this must not be a reference
            const DualView<ST,SL,SD,SM>& src )
 {
-  if(src.modified_flags.data()==NULL || dst.modified_flags.data()==NULL) {
-    return deep_copy(dst.d_view, src.d_view);
-  }
-  if (src.modified_flags(1) >= src.modified_flags(0)) {
-    deep_copy (dst.d_view, src.d_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::device_type> ();
-  } else {
+  if ( src.need_sync_device() ) {
     deep_copy (dst.h_view, src.h_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::host_mirror_space> ();
+    dst.modify_host();
   }
+  else {
+    deep_copy (dst.d_view, src.d_view);
+    dst.modify_device();
+  } 
 }
 
 template< class ExecutionSpace ,
@@ -852,15 +850,12 @@ deep_copy (const ExecutionSpace& exec ,
            DualView<DT,DL,DD,DM> dst, // trust me, this must not be a reference
            const DualView<ST,SL,SD,SM>& src )
 {
-  if(src.modified_flags.data()==NULL || dst.modified_flags.data()==NULL) {
-    return deep_copy(exec, dst.d_view, src.d_view);
-  }
-  if (src.modified_flags(1) >= src.modified_flags(0)) {
-    deep_copy (exec, dst.d_view, src.d_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::device_type> ();
-  } else {
+  if ( src.need_sync_device() ) {
     deep_copy (exec, dst.h_view, src.h_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::host_mirror_space> ();
+    dst.modify_host();
+  } else {
+    deep_copy (exec, dst.d_view, src.d_view);
+    dst.modify_device();
   }
 }
 
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index 8be2c49a31..3f284e6a8d 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -368,8 +368,8 @@ public:
   enum { is_assignable = is_assignable_value_type &&
                          is_assignable_layout };
 
-  typedef ViewMapping< DstTraits , void >  DstType ;
-  typedef ViewMapping< SrcTraits , void >  SrcType ;
+  typedef ViewMapping< DstTraits , typename DstTraits::specialize >  DstType ;
+  typedef ViewMapping< SrcTraits , typename SrcTraits::specialize >  SrcType ;
 
   template < typename DT , typename ... DP , typename ST , typename ... SP >
   KOKKOS_INLINE_FUNCTION
@@ -432,7 +432,7 @@ public:
 
 
 private:
-  typedef Kokkos::Impl::ViewMapping< traits , void > map_type ;
+  typedef Kokkos::Impl::ViewMapping< traits , typename traits::specialize > map_type ;
   typedef Kokkos::Impl::SharedAllocationTracker      track_type ;
 
   track_type  m_track ;
@@ -567,11 +567,11 @@ public:
   // Allow specializations to query their specialized map
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > &
   implementation_map() const { return m_map ; }
 #endif
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > &
   impl_map() const { return m_map ; }
 
   //----------------------------------------
@@ -952,7 +952,7 @@ public:
     , m_rank(rhs.m_rank)
     {
       typedef typename DynRankView<RT,RP...> ::traits SrcTraits ;
-      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
     }
@@ -962,7 +962,7 @@ public:
   DynRankView & operator = (const DynRankView<RT,RP...> & rhs )
     {
       typedef typename DynRankView<RT,RP...> ::traits SrcTraits ;
-      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
       m_track.assign( rhs.m_track , traits::is_managed );
@@ -980,7 +980,7 @@ public:
     {
       typedef typename View<RT,RP...>::traits  SrcTraits ;
       typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag >  Mapping ;
-      static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
+      static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy construction" );
       Mapping::assign( *this , rhs );
     }
 
@@ -1432,7 +1432,7 @@ public:
                     , Args ... args )
     {
 
-       typedef ViewMapping< traits_type, void >  DstType ;
+       typedef ViewMapping< traits_type, typename traits_type::specialize >  DstType ;
 
        typedef typename std::conditional< (rank==0) , ViewDimension<>
                                                     , typename std::conditional< (rank==1) , ViewDimension<0>
diff --git a/lib/kokkos/containers/unit_tests/TestDualView.hpp b/lib/kokkos/containers/unit_tests/TestDualView.hpp
index cbff27cb39..767f93c093 100644
--- a/lib/kokkos/containers/unit_tests/TestDualView.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDualView.hpp
@@ -101,13 +101,98 @@ namespace Impl {
       result = run_me< Kokkos::DualView<Scalar**,Kokkos::LayoutLeft,Device> >(size,3);
     }
 
-   };
+  };
+
+  template < typename Scalar, class ViewType >
+  struct SumViewEntriesFunctor {
+
+    typedef Scalar value_type;
+
+    ViewType fv;
+
+    SumViewEntriesFunctor ( const ViewType & fv_ ) : fv(fv_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() ( const int i , value_type & total ) const {
+      for ( size_t j = 0; j < fv.extent(1); ++j ) {
+        total += fv(i,j);
+      }
+    }
+
+  };
+  
+
+  template <typename Scalar, class Device>
+  struct test_dual_view_deep_copy
+  {
+    typedef Scalar scalar_type;
+    typedef Device execution_space;
+
+    template <typename ViewType>
+    void run_me() {
+
+      const unsigned int n = 10;
+      const unsigned int m = 5;
+      const unsigned int sum_total = n * m;
+
+      ViewType a("A",n,m);
+      ViewType b("B",n,m);
+
+      Kokkos::deep_copy( a.d_view , 1 );
+
+      a.template modify<typename ViewType::execution_space>();
+      a.template sync<typename ViewType::host_mirror_space>();
+
+      // Check device view is initialized as expected
+      scalar_type a_d_sum = 0;
+      // Execute on the execution_space associated with t_dev's memory space
+      typedef typename ViewType::t_dev::memory_space::execution_space t_dev_exec_space;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy<t_dev_exec_space>(0,n), SumViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(a.d_view), a_d_sum );
+      ASSERT_EQ(a_d_sum, sum_total);
+
+      // Check host view is synced as expected
+      scalar_type a_h_sum = 0;
+      for ( size_t i = 0; i < a.h_view.extent(0); ++i )
+        for ( size_t j = 0; j < a.h_view.extent(1); ++j ) {
+          a_h_sum += a.h_view(i,j);
+        }
+
+      ASSERT_EQ(a_h_sum, sum_total);
+
+
+      // Test deep_copy
+      Kokkos::deep_copy( b, a );
+      b.template sync<typename ViewType::host_mirror_space>();
+
+      // Perform same checks on b as done on a
+      // Check device view is initialized as expected
+      scalar_type b_d_sum = 0;
+      // Execute on the execution_space associated with t_dev's memory space
+      Kokkos::parallel_reduce( Kokkos::RangePolicy<t_dev_exec_space>(0,n), SumViewEntriesFunctor<scalar_type, typename ViewType::t_dev>(b.d_view), b_d_sum );
+      ASSERT_EQ(b_d_sum, sum_total);
+
+      // Check host view is synced as expected
+      scalar_type b_h_sum = 0;
+      for ( size_t i = 0; i < b.h_view.extent(0); ++i )
+        for ( size_t j = 0; j < b.h_view.extent(1); ++j ) {
+          b_h_sum += b.h_view(i,j);
+        }
+
+      ASSERT_EQ(b_h_sum, sum_total);
+
+    } // end run_me
+
+    test_dual_view_deep_copy()
+    {
+      run_me< Kokkos::DualView<Scalar**,Kokkos::LayoutLeft,Device> >();
+    }
+
+  };
 
 } // namespace Impl
 
 
 
-
 template <typename Scalar, typename Device>
 void test_dualview_combinations(unsigned int size)
 {
@@ -116,10 +201,21 @@ void test_dualview_combinations(unsigned int size)
 
 }
 
+template <typename Scalar, typename Device>
+void test_dualview_deep_copy()
+{
+  Impl::test_dual_view_deep_copy<Scalar,Device> ();
+}
+
 TEST_F( TEST_CATEGORY, dualview_combination) {
     test_dualview_combinations<int,TEST_EXECSPACE>(10);
 }
 
+TEST_F( TEST_CATEGORY, dualview_deep_copy) {
+    test_dualview_deep_copy<int,TEST_EXECSPACE>();
+    test_dualview_deep_copy<double,TEST_EXECSPACE>();
+}
+
 
 } // namespace Test
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index 4fa4609968..e13744e327 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -829,7 +829,8 @@ void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   }
   if(bytes > current_size) {
     current_size = bytes;
-    ptr = Kokkos::kokkos_realloc<Kokkos::CudaSpace>(ptr,current_size);
+    Kokkos::kokkos_free<Kokkos::CudaSpace>(ptr);
+    ptr = Kokkos::kokkos_malloc<Kokkos::CudaSpace>("CudaSpace::ScratchMemory",current_size);
   }
   if((bytes < current_size) && (force_shrink)) {
     current_size = bytes;
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
index 16952a3ae4..4fd7a9c69e 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
@@ -561,7 +561,11 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
     }
   #endif
 
+  #ifdef KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API
   cudaThreadSetCacheConfig(cudaFuncCachePreferShared);
+  #else
+  cudaDeviceSetCacheConfig(cudaFuncCachePreferShared);
+  #endif
 
   // Init the array for used for arbitrarily sized atomics
   Impl::initialize_host_cuda_lock_arrays();
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
index 2ae1cc0ddd..665d0732a7 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -525,6 +525,7 @@ public:
   inline
   void execute() const
   {
+    if(m_rp.m_num_tiles==0) return;
     const array_index_type maxblocks = static_cast<array_index_type>(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
     if ( RP::rank == 2 )
     {
@@ -685,7 +686,7 @@ public:
         typename Policy::member_type( kokkos_impl_cuda_shared_memory<void>()
                                     , m_shmem_begin
                                     , m_shmem_size
-                                    , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1])
+                                    , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1])
                                     , m_scratch_size[1]
                                     , league_rank
                                     , m_league_size ) );
@@ -1336,7 +1337,7 @@ public:
         ( Member( kokkos_impl_cuda_shared_memory<char>() + m_team_begin
                                         , m_shmem_begin
                                         , m_shmem_size
-                                        , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1])
+                                        , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1])
                                         , m_scratch_size[1]
                                         , league_rank
                                         , m_league_size )
@@ -1378,7 +1379,7 @@ public:
         ( Member( kokkos_impl_cuda_shared_memory<char>() + m_team_begin
                                         , m_shmem_begin
                                         , m_shmem_size
-                                        , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1])
+                                        , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1])
                                         , m_scratch_size[1]
                                         , league_rank
                                         , m_league_size )
@@ -2064,7 +2065,7 @@ private:
       #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       KOKKOS_IMPL_CUDA_SYNCWARP_MASK(MASK);
       #else
-      KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+      KOKKOS_IMPL_CUDA_SYNCWARP;
       #endif
       if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values.
 
@@ -2291,7 +2292,7 @@ private:
       #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       KOKKOS_IMPL_CUDA_SYNCWARP_MASK(MASK);
       #else
-      KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+      KOKKOS_IMPL_CUDA_SYNCWARP;
       #endif
       if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values.
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
index 82d691f7d4..d09854c3a5 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -321,7 +321,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
       unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
       int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
@@ -331,7 +331,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
@@ -341,7 +341,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
@@ -351,7 +351,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
@@ -361,7 +361,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
     }
   }
@@ -506,7 +506,7 @@ cuda_inter_block_reduction( const ReducerType& reducer,
       unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
       int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
@@ -516,7 +516,7 @@ cuda_inter_block_reduction( const ReducerType& reducer,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
@@ -526,7 +526,7 @@ cuda_inter_block_reduction( const ReducerType& reducer,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
@@ -536,7 +536,7 @@ cuda_inter_block_reduction( const ReducerType& reducer,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
@@ -546,7 +546,7 @@ cuda_inter_block_reduction( const ReducerType& reducer,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-      active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
     }
   }
@@ -578,7 +578,7 @@ struct CudaReductionsFunctor<FunctorType, ArgTag, false, true> {
       const int width,                         // How much of the warp participates
       Scalar& result)
   {
-    unsigned mask = width==32?0xffffffff:((1<<width)-1)<<((threadIdx.y*blockDim.x+threadIdx.x)%(32/width))*width;
+    unsigned mask = width==32?0xffffffff:((1<<width)-1)<<((threadIdx.y*blockDim.x+threadIdx.x)/width)*width;
     for(int delta=skip_vector?blockDim.x:1; delta<width; delta*=2) {
       Scalar tmp;
       cuda_shfl_down(tmp,value,delta,width,mask);
@@ -683,7 +683,7 @@ struct CudaReductionsFunctor<FunctorType, ArgTag, false, false> {
       const int width)                         // How much of the warp participates
   {
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
-    unsigned mask = width==32?0xffffffff:((1<<width)-1)<<((threadIdx.y*blockDim.x+threadIdx.x)%(32/width))*width;
+    unsigned mask = width==32?0xffffffff:((1<<width)-1)<<((threadIdx.y*blockDim.x+threadIdx.x)/width)*width;
 #endif
     const int lane_id = (threadIdx.y*blockDim.x+threadIdx.x)%32;
     for(int delta=skip_vector?blockDim.x:1; delta<width; delta*=2) {
@@ -693,7 +693,7 @@ struct CudaReductionsFunctor<FunctorType, ArgTag, false, false> {
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
       KOKKOS_IMPL_CUDA_SYNCWARP_MASK(mask);
 #else
-      KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+      KOKKOS_IMPL_CUDA_SYNCWARP;
 #endif
     }
     *value=*(value-lane_id);
@@ -779,7 +779,7 @@ struct CudaReductionsFunctor<FunctorType, ArgTag, false, false> {
 /*
  *  Algorithmic constraints:
  *   (a) blockDim.y is a power of two
- *   (b) blockDim.y <= 512
+ *   (b) blockDim.y <= 1024
  *   (c) blockDim.x == blockDim.z == 1
  */
 
@@ -828,14 +828,26 @@ void cuda_intra_block_reduce_scan( const FunctorType & functor ,
   { // Inter-warp reduce-scan by a single warp to avoid extra synchronizations
     const unsigned rtid_inter = ( threadIdx.y ^ BlockSizeMask ) << CudaTraits::WarpIndexShift ;
 
+    #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
+    unsigned inner_mask = KOKKOS_IMPL_CUDA_BALLOT_MASK(0xffffffff,(rtid_inter<blockDim.y));
+    #endif
     if ( rtid_inter < blockDim.y ) {
 
       const pointer_type tdata_inter = base_data + value_count * ( rtid_inter ^ BlockSizeMask );
 
-      if ( (1<<5) < BlockSizeMask ) {                        BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,5) }
-      if ( (1<<6) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,6) }
-      if ( (1<<7) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,7) }
-      if ( (1<<8) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,8) }
+      #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
+      if ( (1<<5) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,5) }
+      if ( (1<<6) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,6) }
+      if ( (1<<7) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,7) }
+      if ( (1<<8) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,8) }
+      if ( (1<<9) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,9) }
+      #else
+      if ( (1<<5) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,5) }
+      if ( (1<<6) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,6) }
+      if ( (1<<7) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,7) }
+      if ( (1<<8) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,8) }
+      if ( (1<<9) < BlockSizeMask ) { KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,9) }
+      #endif
 
       if ( DoScan ) {
 
@@ -846,10 +858,17 @@ void cuda_intra_block_reduce_scan( const FunctorType & functor ,
 
         if ( ! ( rtid_inter + n < blockDim.y ) ) n = 0 ;
 
-        __threadfence_block(); BLOCK_SCAN_STEP(tdata_inter,n,8)
-        __threadfence_block(); BLOCK_SCAN_STEP(tdata_inter,n,7)
-        __threadfence_block(); BLOCK_SCAN_STEP(tdata_inter,n,6)
-        __threadfence_block(); BLOCK_SCAN_STEP(tdata_inter,n,5)
+        #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
+        KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_SCAN_STEP(tdata_inter,n,8)
+        KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_SCAN_STEP(tdata_inter,n,7)
+        KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_SCAN_STEP(tdata_inter,n,6)
+        KOKKOS_IMPL_CUDA_SYNCWARP_MASK(inner_mask); BLOCK_SCAN_STEP(tdata_inter,n,5)
+        #else
+        KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_SCAN_STEP(tdata_inter,n,8)
+        KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_SCAN_STEP(tdata_inter,n,7)
+        KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_SCAN_STEP(tdata_inter,n,6)
+        KOKKOS_IMPL_CUDA_SYNCWARP; BLOCK_SCAN_STEP(tdata_inter,n,5)
+        #endif
       }
     }
   }
@@ -864,19 +883,17 @@ void cuda_intra_block_reduce_scan( const FunctorType & functor ,
             ( rtid_intra & 16 ) ? 16 : 0 ))));
 
     if ( ! ( rtid_intra + n < blockDim.y ) ) n = 0 ;
-    #ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND
-    BLOCK_SCAN_STEP(tdata_intra,n,4) __syncthreads();//__threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,3) __syncthreads();//__threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,2) __syncthreads();//__threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,1) __syncthreads();//__threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,0) __syncthreads();
-    #else
+    KOKKOS_IMPL_CUDA_SYNCWARP;
     BLOCK_SCAN_STEP(tdata_intra,n,4) __threadfence_block();
+    KOKKOS_IMPL_CUDA_SYNCWARP;
     BLOCK_SCAN_STEP(tdata_intra,n,3) __threadfence_block();
+    KOKKOS_IMPL_CUDA_SYNCWARP;
     BLOCK_SCAN_STEP(tdata_intra,n,2) __threadfence_block();
+    KOKKOS_IMPL_CUDA_SYNCWARP;
     BLOCK_SCAN_STEP(tdata_intra,n,1) __threadfence_block();
+    KOKKOS_IMPL_CUDA_SYNCWARP;
     BLOCK_SCAN_STEP(tdata_intra,n,0) __threadfence_block();
-    #endif
+    KOKKOS_IMPL_CUDA_SYNCWARP;
   }
 
 #undef BLOCK_SCAN_STEP
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
index 9eb32f07c7..18271a5146 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -290,7 +290,7 @@ public:
       // Intra vector lane shuffle reduction:
       typename ReducerType::value_type tmp ( reducer.reference() );
 
-      unsigned mask = blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<(threadIdx.y%(32/blockDim.x))*blockDim.x;
+      unsigned mask = blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<((threadIdx.y%(32/blockDim.x))*blockDim.x);
 
       for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
         cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x , mask );
@@ -742,7 +742,7 @@ void parallel_for
   #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
   KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<(threadIdx.y%(32/blockDim.x))*blockDim.x);
   #else
-  KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+  KOKKOS_IMPL_CUDA_SYNCWARP;
   #endif
 #endif
 }
@@ -915,7 +915,7 @@ void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const Functo
   #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
   KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<(threadIdx.y%(32/blockDim.x))*blockDim.x);
   #else
-  KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+  KOKKOS_IMPL_CUDA_SYNCWARP;
   #endif
 #endif
 }
@@ -928,7 +928,7 @@ void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const Functo
   #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
   KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<(threadIdx.y%(32/blockDim.x))*blockDim.x);
   #else
-  KOKKOS_IMPL_CUDA_SYNCWARP_MASK;
+  KOKKOS_IMPL_CUDA_SYNCWARP;
   #endif
 #endif
 }
@@ -938,7 +938,7 @@ KOKKOS_INLINE_FUNCTION
 void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
 #ifdef __CUDA_ARCH__
   if(threadIdx.x == 0) lambda(val);
-  unsigned mask = blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<(threadIdx.y%(32/blockDim.x))*blockDim.x;
+  unsigned mask = blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<((threadIdx.y%(32/blockDim.x))*blockDim.x);
   Impl::cuda_shfl(val,val,0,blockDim.x,mask);
 #endif
 }
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp
index 25951b81b0..8aa8b8f459 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp
@@ -4,9 +4,9 @@
 #if ( CUDA_VERSION < 9000 )
 #define KOKKOS_IMPL_CUDA_ACTIVEMASK 0
 #define KOKKOS_IMPL_CUDA_SYNCWARP __threadfence_block()
-#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK __threadfence_block()
+#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) if(m)__threadfence_block()
 #define KOKKOS_IMPL_CUDA_BALLOT(x) __ballot(x)
-#define KOKKOS_IMPL_CUDA_BALLOT_MASK(x) __ballot(x)
+#define KOKKOS_IMPL_CUDA_BALLOT_MASK(m,x) __ballot(x)
 #define KOKKOS_IMPL_CUDA_SHFL(x,y,z) __shfl(x,y,z)
 #define KOKKOS_IMPL_CUDA_SHFL_MASK(m,x,y,z) __shfl(x,y,z)
 #define KOKKOS_IMPL_CUDA_SHFL_UP(x,y,z) __shfl_up(x,y,z)
@@ -16,7 +16,7 @@
 #else
 #define KOKKOS_IMPL_CUDA_ACTIVEMASK __activemask()
 #define KOKKOS_IMPL_CUDA_SYNCWARP __syncwarp(0xffffffff)
-#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) __syncwarp(m);
+#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) __syncwarp(m)
 #define KOKKOS_IMPL_CUDA_BALLOT(x) __ballot_sync(__activemask(),x)
 #define KOKKOS_IMPL_CUDA_BALLOT_MASK(m,x) __ballot_sync(m,x)
 #define KOKKOS_IMPL_CUDA_SHFL(x,y,z) __shfl_sync(0xffffffff,x,y,z)
@@ -29,9 +29,9 @@
 #else
 #define KOKKOS_IMPL_CUDA_ACTIVEMASK 0
 #define KOKKOS_IMPL_CUDA_SYNCWARP 
-#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK
+#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) (void)m
 #define KOKKOS_IMPL_CUDA_BALLOT(x) 0
-#define KOKKOS_IMPL_CUDA_BALLOT_MASK(x) 0
+#define KOKKOS_IMPL_CUDA_BALLOT_MASK(m,x) 0
 #define KOKKOS_IMPL_CUDA_SHFL(x,y,z) 0
 #define KOKKOS_IMPL_CUDA_SHFL_MASK(m,x,y,z) 0
 #define KOKKOS_IMPL_CUDA_SHFL_UP(x,y,z) 0
diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
index 86547420ef..31605c9d39 100644
--- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp
+++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
@@ -1401,7 +1401,33 @@ void deep_copy
   typedef typename src_type::memory_space     src_memory_space ;
   typedef typename dst_type::value_type       dst_value_type ;
   typedef typename src_type::value_type       src_value_type ;
-  if(dst.data() == NULL && src.data() == NULL) {
+  if(dst.data() == NULL || src.data() == NULL) {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+    // do nothing
+#else
+    // throw if dimension mismatch
+    if ( (src.extent(0) != dst.extent(0)) ||
+         (src.extent(1) != dst.extent(1)) ||
+         (src.extent(2) != dst.extent(2)) ||
+         (src.extent(3) != dst.extent(3)) ||
+         (src.extent(4) != dst.extent(4)) ||
+         (src.extent(5) != dst.extent(5)) ||
+         (src.extent(6) != dst.extent(6)) ||
+         (src.extent(7) != dst.extent(7))
+       ) {
+      std::string message("Deprecation Error: Kokkos::deep_copy extents of views don't match: ");
+      message += dst.label(); message += "(";
+      for(int r = 0; r<dst_type::Rank-1; r++)
+        { message+= std::to_string(dst.extent(r)); message += ","; }
+      message+= std::to_string(dst.extent(dst_type::Rank-1)); message += ") ";
+      message += src.label(); message += "(";
+      for(int r = 0; r<src_type::Rank-1; r++)
+        { message+= std::to_string(src.extent(r)); message += ","; }
+      message+= std::to_string(src.extent(src_type::Rank-1)); message += ") ";
+
+      Kokkos::Impl::throw_runtime_exception(message);
+    }
+#endif
     Kokkos::fence();
     return;
   }
@@ -1646,7 +1672,33 @@ void deep_copy
   typedef typename dst_type::value_type       dst_value_type ;
   typedef typename src_type::value_type       src_value_type ;
 
-  if(dst.data() == NULL && src.data() == NULL) {
+  if(dst.data() == NULL || src.data() == NULL) {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+    // do nothing
+#else
+    // throw if dimension mismatch
+    if ( (src.extent(0) != dst.extent(0)) ||
+         (src.extent(1) != dst.extent(1)) ||
+         (src.extent(2) != dst.extent(2)) ||
+         (src.extent(3) != dst.extent(3)) ||
+         (src.extent(4) != dst.extent(4)) ||
+         (src.extent(5) != dst.extent(5)) ||
+         (src.extent(6) != dst.extent(6)) ||
+         (src.extent(7) != dst.extent(7))
+       ) {
+      std::string message("Deprecation Error: Kokkos::deep_copy extents of views don't match: ");
+      message += dst.label(); message += "(";
+      for(int r = 0; r<dst_type::Rank-1; r++)
+        { message+= std::to_string(dst.extent(r)); message += ","; }
+      message+= std::to_string(dst.extent(dst_type::Rank-1)); message += ") ";
+      message += src.label(); message += "(";
+      for(int r = 0; r<src_type::Rank-1; r++)
+        { message+= std::to_string(src.extent(r)); message += ","; }
+      message+= std::to_string(src.extent(src_type::Rank-1)); message += ") ";
+
+      Kokkos::Impl::throw_runtime_exception(message);
+    }
+#endif
     exec_space.fence();
     return;
   }
diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp
index 09b0d666a1..ccc3944d86 100644
--- a/lib/kokkos/core/src/Kokkos_Crs.hpp
+++ b/lib/kokkos/core/src/Kokkos_Crs.hpp
@@ -100,32 +100,27 @@ public:
   row_map_type row_map;
   entries_type entries;
 
-  //! Construct an empty view.
-  Crs() : row_map(), entries() {}
-
-  //! Copy constructor (shallow copy).
-  Crs(const Crs& rhs) : row_map(rhs.row_map), entries(rhs.entries)
-  {}
+  /*
+   * Default Constructors, operators and destructor
+   */
+  KOKKOS_FUNCTION Crs() = default;
+  KOKKOS_FUNCTION Crs(Crs const &) = default;
+  KOKKOS_FUNCTION Crs(Crs &&) = default;
+  KOKKOS_FUNCTION Crs& operator=(Crs const &) = default;
+  KOKKOS_FUNCTION Crs& operator=(Crs &&) = default;
+  KOKKOS_FUNCTION ~Crs() = default;
 
+  /** \brief Assign to a view of the rhs array.
+   *         If the old view is the last view
+   *         then allocated memory is deallocated.
+   */
   template<class EntriesType, class RowMapType>
-  Crs(const RowMapType& row_map_, const EntriesType& entries_) : row_map(row_map_), entries(entries_)
-  {}
-
-  /** \brief  Assign to a view of the rhs array.
-   *          If the old view is the last view
-   *          then allocated memory is deallocated.
-   */
-  Crs& operator= (const Crs& rhs) {
-    row_map = rhs.row_map;
-    entries = rhs.entries;
-    return *this;
+  KOKKOS_INLINE_FUNCTION
+  Crs(const RowMapType& row_map_, const EntriesType& entries_) 
+     : row_map(row_map_), entries(entries_)
+  {
   }
 
-  /**  \brief  Destroy this view of the array.
-   *           If the last view then allocated memory is deallocated.
-   */
-  ~Crs() {}
-
   /**  \brief  Return number of rows in the graph
    */
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 96bd23e220..10fc09423e 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -170,6 +170,10 @@
     // see https://github.com/kokkos/kokkos/issues/1470
     #define KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND
   #endif
+
+  #if ( 10000 > CUDA_VERSION )
+    #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API
+  #endif
 #endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 1900794514..06aaa6546e 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -505,7 +505,7 @@ public:
   }
 
   KOKKOS_INLINE_FUNCTION
-  value_type& reference() {
+  value_type& reference() const {
     return *value;
   }
 
@@ -559,7 +559,7 @@ public:
   }
 
   KOKKOS_INLINE_FUNCTION
-  value_type& reference() {
+  value_type& reference() const {
     return *value;
   }
 
@@ -637,7 +637,7 @@ public:
   }
 
   KOKKOS_INLINE_FUNCTION
-  value_type& reference() {
+  value_type& reference() const {
     return *value;
   }
 
@@ -727,7 +727,7 @@ public:
   }
 
   KOKKOS_INLINE_FUNCTION
-  value_type& reference() {
+  value_type& reference() const {
     return *value;
   }
 
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index da49aff222..754a0ab8c0 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -198,6 +198,7 @@ struct ViewTraits< void >
   typedef void  HostMirrorSpace ;
   typedef void  array_layout ;
   typedef void  memory_traits ;
+  typedef void  specialize ;
 };
 
 template< class ... Prop >
@@ -209,6 +210,7 @@ struct ViewTraits< void , void , Prop ... >
   typedef typename ViewTraits<void,Prop...>::HostMirrorSpace  HostMirrorSpace ;
   typedef typename ViewTraits<void,Prop...>::array_layout     array_layout ;
   typedef typename ViewTraits<void,Prop...>::memory_traits    memory_traits ;
+  typedef typename ViewTraits<void,Prop...>::specialize       specialize ;
 };
 
 template< class ArrayLayout , class ... Prop >
@@ -221,6 +223,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_array_layout<ArrayL
   typedef typename ViewTraits<void,Prop...>::HostMirrorSpace  HostMirrorSpace ;
   typedef          ArrayLayout                                array_layout ;
   typedef typename ViewTraits<void,Prop...>::memory_traits    memory_traits ;
+  typedef typename ViewTraits<void,Prop...>::specialize       specialize ;
 };
 
 template< class Space , class ... Prop >
@@ -239,6 +242,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_space<Space>::value
   typedef typename Kokkos::Impl::HostMirror< Space >::Space HostMirrorSpace ;
   typedef typename execution_space::array_layout            array_layout ;
   typedef typename ViewTraits<void,Prop...>::memory_traits  memory_traits ;
+  typedef typename ViewTraits<void,Prop...>::specialize       specialize ;
 };
 
 template< class MemoryTraits , class ... Prop >
@@ -257,6 +261,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_memory_traits<Memor
   typedef void          HostMirrorSpace ;
   typedef void          array_layout ;
   typedef MemoryTraits  memory_traits ;
+  typedef void          specialize ;
 };
 
 
@@ -335,7 +340,12 @@ public:
 
   typedef ArrayLayout                         array_layout ;
   typedef typename data_analysis::dimension   dimension ;
-  typedef typename data_analysis::specialize  specialize /* mapping specialization tag */ ;
+
+  typedef typename std::conditional<
+                      std::is_same<typename data_analysis::specialize,void>::value
+                      ,typename prop::specialize
+                      ,typename data_analysis::specialize>::type
+                   specialize ; /* mapping specialization tag */
 
   enum { rank         = dimension::rank };
   enum { rank_dynamic = dimension::rank_dynamic };
@@ -542,7 +552,7 @@ public:
 
 private:
 
-  typedef Kokkos::Impl::ViewMapping< traits , void > map_type ;
+  typedef Kokkos::Impl::ViewMapping< traits , typename traits::specialize > map_type ;
   typedef Kokkos::Impl::SharedAllocationTracker      track_type ;
 
   track_type  m_track ;
@@ -608,13 +618,18 @@ public:
   template< typename iType >
   KOKKOS_INLINE_FUNCTION constexpr
   typename std::enable_if< std::is_integral<iType>::value , size_t >::type
-  extent( const iType & r ) const
+  extent( const iType & r ) const noexcept
     { return m_map.extent(r); }
 
+  static KOKKOS_INLINE_FUNCTION constexpr
+  size_t
+  static_extent( const unsigned r ) noexcept
+    { return map_type::static_extent(r); }
+
   template< typename iType >
   KOKKOS_INLINE_FUNCTION constexpr
   typename std::enable_if< std::is_integral<iType>::value , int >::type
-  extent_int( const iType & r ) const
+  extent_int( const iType & r ) const noexcept
     { return static_cast<int>(m_map.extent(r)); }
 
   KOKKOS_INLINE_FUNCTION constexpr
@@ -709,11 +724,11 @@ public:
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > &
   implementation_map() const { return m_map ; }
 #endif
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > &
   impl_map() const { return m_map ; }
   KOKKOS_INLINE_FUNCTION
   const Kokkos::Impl::SharedAllocationTracker &
@@ -1955,7 +1970,7 @@ public:
     , m_map()
     {
       typedef typename View<RT,RP...>::traits  SrcTraits ;
-      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible View copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
     }
@@ -1965,7 +1980,7 @@ public:
   View & operator = ( const View<RT,RP...> & rhs )
     {
       typedef typename View<RT,RP...>::traits  SrcTraits ;
-      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible View copy assignment" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
       m_track.assign( rhs.m_track , traits::is_managed );
@@ -1992,7 +2007,7 @@ public:
 
       typedef typename Mapping::type DstType ;
 
-      static_assert( Kokkos::Impl::ViewMapping< traits , typename DstType::traits , void >::is_assignable
+      static_assert( Kokkos::Impl::ViewMapping< traits , typename DstType::traits , typename traits::specialize >::is_assignable
         , "Subview construction requires compatible view and subview arguments" );
 
       Mapping::assign( m_map, src_view.m_map, arg0 , args... );
@@ -2266,10 +2281,10 @@ public:
     }
   template <class Traits>
   KOKKOS_INLINE_FUNCTION
-  View( const track_type & track,  const Kokkos::Impl::ViewMapping< Traits , void >  &map ) :
+  View( const track_type & track,  const Kokkos::Impl::ViewMapping< Traits , typename Traits::specialize >  &map ) :
   m_track(track), m_map()
   {
-    typedef Kokkos::Impl::ViewMapping< traits , Traits , void >  Mapping ;
+    typedef Kokkos::Impl::ViewMapping< traits , Traits , typename traits::specialize >  Mapping ;
     static_assert( Mapping::is_assignable , "Incompatible View copy construction" );
     Mapping::assign( m_map , map , track );
   }
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index 6b3e206f6c..be33ab7034 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -142,14 +142,14 @@ private:
 
     WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
 
-    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.set_work_range(0,range.end()-range.begin(),self.m_policy.chunk_size());
     exec.reset_steal_target();
     exec.barrier();
 
     long work_index = exec.get_work_index();
 
     while(work_index != -1) {
-      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size();
+      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size()+range.begin();
       const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
 
       ParallelFor::template exec_range< WorkTag >
@@ -470,14 +470,14 @@ private:
     const ParallelReduce & self = * ((const ParallelReduce *) arg );
     const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
 
-    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.set_work_range(0,range.end()-range.begin(),self.m_policy.chunk_size());
     exec.reset_steal_target();
     exec.barrier();
 
     long work_index = exec.get_work_index();
     reference_type update = ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() );
     while(work_index != -1) {
-      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size();
+      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size() + range.begin();
       const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
       ParallelReduce::template exec_range< WorkTag >
         ( self.m_functor , begin , end
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index e2028db8c8..3d99b07568 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -111,7 +111,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -127,7 +127,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
@@ -308,6 +308,16 @@ T atomic_compare_exchange( volatile T * const dest_v, const T compare, const T v
 #endif
 #endif // !defined ROCM_ATOMICS
 
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template <typename T>
+__inline__ __device__
+T atomic_compare_exchange(volatile T * const, const Kokkos::Impl::identity_t<T>, const Kokkos::Impl::identity_t<T>)
+{
+  return T();
+}
+#endif
+
 template <typename T>
 KOKKOS_INLINE_FUNCTION
 bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
index 4e41cb1258..6ccf35816b 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
@@ -134,7 +134,7 @@ T atomic_exchange( volatile T * const dest ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -149,7 +149,7 @@ T atomic_exchange( volatile T * const dest ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
@@ -418,6 +418,23 @@ void atomic_assign( volatile T * const dest_v , const T val )
 
 #endif
 #endif
+
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template <typename T>
+__inline__ __device__
+T atomic_exchange(volatile T * const, const Kokkos::Impl::identity_t<T>)
+{
+  return T();
+}
+
+template < typename T >
+__inline__ __device__
+void atomic_assign(volatile T * const, const Kokkos::Impl::identity_t<T>)
+{
+}
+#endif
+
 } // namespace Kokkos
 
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index e2e23bb5fd..d6fab81133 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -147,7 +147,7 @@ T atomic_fetch_add( volatile T * const dest ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -164,7 +164,7 @@ T atomic_fetch_add( volatile T * const dest ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
@@ -384,6 +384,15 @@ T atomic_fetch_add( volatile T * const dest_v , typename std::add_const<T>::type
 #endif // !defined ROCM_ATOMICS
 //----------------------------------------------------------------------------
 
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template< typename T >
+__inline__ __device__
+T atomic_fetch_add(volatile T* const, Kokkos::Impl::identity_t<T>) {
+  return T();
+}
+#endif
+
 // Simpler version of atomic_fetch_add without the fetch
 template <typename T>
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
index 044cbdf79a..db0d97ca19 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
@@ -149,6 +149,15 @@ T atomic_fetch_and( volatile T * const dest_v , const T val )
 #endif
 //----------------------------------------------------------------------------
 
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template< typename T >
+__inline__ __device__
+T atomic_fetch_and(volatile T* const, Kokkos::Impl::identity_t<T>) {
+  return T();
+}
+#endif
+
 // Simpler version of atomic_fetch_and without the fetch
 template <typename T>
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
index 0b8cbb1d8c..d146ef3148 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
@@ -149,6 +149,15 @@ T atomic_fetch_or( volatile T * const dest_v , const T val )
 #endif
 //----------------------------------------------------------------------------
 
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template< typename T >
+__inline__ __device__
+T atomic_fetch_or(volatile T* const, Kokkos::Impl::identity_t<T>) {
+  return T();
+}
+#endif
+
 // Simpler version of atomic_fetch_or without the fetch
 template <typename T>
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index dd69c967c5..48dc8731ef 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -139,7 +139,7 @@ T atomic_fetch_sub( volatile T * const dest ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -154,7 +154,7 @@ T atomic_fetch_sub( volatile T * const dest ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
@@ -304,6 +304,15 @@ T atomic_fetch_sub( volatile T * const dest_v , const T val )
 #endif
 #endif // !defined ROCM_ATOMICS
 
+// dummy for non-CUDA Kokkos headers being processed by NVCC
+#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA)
+template< typename T >
+__inline__ __device__
+T atomic_fetch_sub(volatile T* const, Kokkos::Impl::identity_t<T>) {
+  return T();
+}
+#endif
+
 // Simpler version of atomic_fetch_sub without the fetch
 template <typename T>
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
index 74e9db303d..a3a18166af 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -230,9 +230,6 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   typename Kokkos::Impl::enable_if<
                 ( sizeof(T) != 4 )
              && ( sizeof(T) != 8 )
-          #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST)
-             && ( sizeof(T) != 16 )
-          #endif
            , const T >::type val )
 {
 
@@ -250,7 +247,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -265,7 +262,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
@@ -298,7 +295,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
   unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK;
   unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1);
 #else
-  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
 #endif
   unsigned int done_active = 0;
   while (active!=done_active) {
@@ -313,7 +310,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
 #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK
     done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done);
 #else
-    done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
 #endif
   }
   return return_val;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 628e070a0d..82fdee4399 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -49,6 +49,7 @@
 #include <sstream>
 #include <cstdlib>
 #include <stack>
+#include <cerrno>
 
 //----------------------------------------------------------------------------
 
@@ -70,7 +71,6 @@ bool is_unsigned_int(const char* str)
   }
   return true;
 }
-
 void initialize_internal(const InitArguments& args)
 {
 // This is an experimental setting
@@ -99,6 +99,7 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   if (use_gpu < 0 && ndevices >= 0) {
     auto local_rank_str = std::getenv("OMPI_COMM_WORLD_LOCAL_RANK"); //OpenMPI
     if (!local_rank_str) local_rank_str = std::getenv("MV2_COMM_WORLD_LOCAL_RANK"); //MVAPICH2
+    if (!local_rank_str) local_rank_str = std::getenv("SLURM_LOCALID"); //SLURM
     if (local_rank_str) {
       auto local_rank = std::atoi(local_rank_str);
       use_gpu = local_rank % ndevices;
@@ -532,6 +533,85 @@ void initialize(int& narg, char* arg[])
       iarg++;
     }
 
+    //Read environment variables
+    char * endptr;
+    auto env_num_threads_str = std::getenv("KOKKOS_NUM_THREADS");
+    if (env_num_threads_str!=nullptr) {
+        errno = 0;
+        auto env_num_threads = std::strtol(env_num_threads_str,&endptr,10);
+        if (endptr== env_num_threads_str) 
+            Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUM_THREADS to an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if (errno == ERANGE)
+            Impl::throw_runtime_exception("Error: KOKKOS_NUM_THREADS out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if ((num_threads != -1)&&(env_num_threads!=num_threads))
+            Impl::throw_runtime_exception("Error: expecting a match between --kokkos-threads and KOKKOS_NUM_THREADS if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        else
+            num_threads = env_num_threads;
+    }
+    auto env_numa_str = std::getenv("KOKKOS_NUMA");
+    if (env_numa_str!=nullptr) {
+        errno = 0;
+        auto env_numa = std::strtol(env_numa_str,&endptr,10);
+        if (endptr== env_numa_str) 
+            Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUMA to an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if (errno == ERANGE)
+            Impl::throw_runtime_exception("Error: KOKKOS_NUMA out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if ((numa != -1)&&(env_numa!=numa))
+            Impl::throw_runtime_exception("Error: expecting a match between --kokkos-numa and KOKKOS_NUMA if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        else
+            numa = env_numa;
+    }
+    auto env_device_str = std::getenv("KOKKOS_DEVICE_ID");
+    if (env_device_str!=nullptr) {
+        errno = 0;
+        auto env_device = std::strtol(env_device_str,&endptr,10);
+        if (endptr== env_device_str) 
+            Impl::throw_runtime_exception("Error: cannot convert KOKKOS_DEVICE_ID to an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if (errno == ERANGE)
+            Impl::throw_runtime_exception("Error: KOKKOS_DEVICE_ID out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if ((device != -1)&&(env_device!=device))
+            Impl::throw_runtime_exception("Error: expecting a match between --kokkos-device and KOKKOS_DEVICE_ID if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        else
+            device = env_device;
+    }
+    auto env_ndevices_str = std::getenv("KOKKOS_NUM_DEVICES");
+    if (env_ndevices_str!=nullptr) {
+        errno = 0;
+        auto env_ndevices = std::strtol(env_ndevices_str,&endptr,10);
+        if (endptr== env_ndevices_str) 
+            Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUM_DEVICES to an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if (errno == ERANGE)
+            Impl::throw_runtime_exception("Error: KOKKOS_NUM_DEVICES out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        if ((ndevices != -1)&&(env_ndevices!=ndevices))
+            Impl::throw_runtime_exception("Error: expecting a match between --kokkos-ndevices and KOKKOS_NUM_DEVICES if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        else
+            ndevices = env_ndevices;
+        //Skip device
+        auto env_skip_device_str = std::getenv("KOKKOS_SKIP_DEVICE");
+        if (env_skip_device_str!=nullptr) {
+            errno = 0;
+            auto env_skip_device = std::strtol(env_skip_device_str,&endptr,10);
+            if (endptr== env_skip_device_str) 
+                Impl::throw_runtime_exception("Error: cannot convert KOKKOS_SKIP_DEVICE to an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+            if (errno == ERANGE)
+                Impl::throw_runtime_exception("Error: KOKKOS_SKIP_DEVICE out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[]).");
+            if ((skip_device != 9999)&&(env_skip_device!=skip_device))
+                Impl::throw_runtime_exception("Error: expecting a match between --kokkos-ndevices and KOKKOS_SKIP_DEVICE if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+            else
+                skip_device = env_skip_device;
+        }
+    }
+    char * env_disablewarnings_str = std::getenv("KOKKOS_DISABLE_WARNINGS");
+    if (env_disablewarnings_str!=nullptr) {
+        std::string env_str (env_disablewarnings_str); // deep-copies string
+        for (char& c : env_str) { c = toupper (c); }
+        if ((env_str == "TRUE") || (env_str == "ON") || (env_str == "1"))
+            disable_warnings = true;
+        else
+            if (disable_warnings)
+                Impl::throw_runtime_exception("Error: expecting a match between --kokkos-disable-warnings and KOKKOS_DISABLE_WARNINGS if both are set. Raised by Kokkos::initialize(int narg, char* argc[]).");
+    }
+
     InitArguments arguments;
     arguments.num_threads = num_threads;
     arguments.num_numa = numa;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
index 868b31861a..611a32c4fe 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
@@ -409,6 +409,9 @@ struct inclusive_scan_integer_sequence
   static constexpr value_type value  = helper::value ;
 };
 
+template <typename T>
+using identity_t = T;
+
 }} // namespace Kokkos::Impl
 
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
index d4e3a03d38..e1539d10b0 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
@@ -103,13 +103,7 @@ namespace Impl {
 
 /** \brief  View mapping for non-specialized data type and standard layout */
 template< class Traits >
-class ViewMapping< Traits ,
-  typename std::enable_if<(
-    std::is_same< typename Traits::specialize , Kokkos::Array<> >::value &&
-    ( std::is_same< typename Traits::array_layout , Kokkos::LayoutLeft >::value ||
-      std::is_same< typename Traits::array_layout , Kokkos::LayoutRight >::value ||
-      std::is_same< typename Traits::array_layout , Kokkos::LayoutStride >::value )
-  )>::type >
+class ViewMapping< Traits , Kokkos::Array<> >
 {
 private:
 
@@ -345,64 +339,6 @@ public:
   }
 };
 
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-/** \brief  Assign compatible default mappings */
-
-template< class DstTraits , class SrcTraits >
-class ViewMapping< DstTraits , SrcTraits ,
-  typename std::enable_if<(
-    std::is_same< typename DstTraits::memory_space , typename SrcTraits::memory_space >::value
-    &&
-    std::is_same< typename DstTraits::specialize , Kokkos::Array<> >::value
-    &&
-    (
-      std::is_same< typename DstTraits::array_layout , Kokkos::LayoutLeft >::value ||
-      std::is_same< typename DstTraits::array_layout , Kokkos::LayoutRight >::value ||
-      std::is_same< typename DstTraits::array_layout , Kokkos::LayoutStride >::value
-    )
-    &&
-    std::is_same< typename SrcTraits::specialize , Kokkos::Array<> >::value
-    &&
-    (
-      std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutLeft >::value ||
-      std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutRight >::value ||
-      std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutStride >::value
-    )
-  )>::type >
-{
-public:
-
-  enum { is_assignable = true };
-
-  typedef Kokkos::Impl::SharedAllocationTracker  TrackType ;
-  typedef ViewMapping< DstTraits , void >  DstType ;
-  typedef ViewMapping< SrcTraits , void >  SrcType ;
-
-  KOKKOS_INLINE_FUNCTION
-  static void assign( DstType & dst , const SrcType & src , const TrackType & src_track )
-    {
-      static_assert( std::is_same< typename DstTraits::value_type , typename SrcTraits::value_type >::value ||
-                     std::is_same< typename DstTraits::value_type , typename SrcTraits::const_value_type >::value
-                   , "View assignment must have same value type or const = non-const" );
-
-      static_assert( ViewDimensionAssignable< typename DstTraits::dimension , typename SrcTraits::dimension >::value
-                   , "View assignment must have compatible dimensions" );
-
-      static_assert( std::is_same< typename DstTraits::array_layout , typename SrcTraits::array_layout >::value ||
-                     std::is_same< typename DstTraits::array_layout , Kokkos::LayoutStride >::value ||
-                     ( DstTraits::dimension::rank == 0 ) ||
-                     ( DstTraits::dimension::rank == 1 && DstTraits::dimension::rank_dynamic == 1 )
-                   , "View assignment must have compatible layout or have rank <= 1" );
-
-      typedef typename DstType::offset_type  dst_offset_type ;
-
-      dst.m_impl_offset = dst_offset_type( src.m_impl_offset );
-      dst.m_impl_handle = src.m_impl_handle ;
-      dst.m_stride = src.m_stride ;
-    }
-};
-
 /** \brief Assign Array to non-Array */
 
 template< class DstTraits , class SrcTraits >
@@ -436,7 +372,7 @@ public:
 
   typedef Kokkos::Impl::SharedAllocationTracker  TrackType ;
   typedef ViewMapping< DstTraits , void >  DstType ;
-  typedef ViewMapping< SrcTraits , void >  SrcType ;
+  typedef ViewMapping< SrcTraits , Kokkos::Array<> >  SrcType ;
 
   KOKKOS_INLINE_FUNCTION
   static void assign( DstType & dst , const SrcType & src , const TrackType & src_track )
@@ -480,6 +416,7 @@ public:
     }
 };
 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index bb3bcfd334..773f336281 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -195,7 +195,7 @@ struct ViewDimension
     {}
 
   KOKKOS_INLINE_FUNCTION
-  constexpr size_t extent( const unsigned r ) const
+  constexpr size_t extent( const unsigned r ) const noexcept
     {
       return r == 0 ? N0 : (
              r == 1 ? N1 : (
@@ -207,6 +207,19 @@ struct ViewDimension
              r == 7 ? N7 : 0 )))))));
     }
 
+  static KOKKOS_INLINE_FUNCTION
+  constexpr size_t static_extent( const unsigned r ) noexcept
+    {
+      return r == 0 ? ArgN0 : (
+             r == 1 ? ArgN1 : (
+             r == 2 ? ArgN2 : (
+             r == 3 ? ArgN3 : (
+             r == 4 ? ArgN4 : (
+             r == 5 ? ArgN5 : (
+             r == 6 ? ArgN6 : (
+             r == 7 ? ArgN7 : 0 )))))));
+    }
+
   template< size_t N >
   struct prepend { typedef ViewDimension< N , Vals... > type ; };
 
@@ -2640,6 +2653,12 @@ public:
   KOKKOS_INLINE_FUNCTION constexpr size_t extent( const iType & r ) const
     { return m_impl_offset.m_dim.extent(r); }
 
+  static KOKKOS_INLINE_FUNCTION constexpr size_t static_extent( const unsigned r ) noexcept
+    {
+      using dim_type = typename offset_type::dimension_type;
+      return dim_type::static_extent(r);
+    }
+
   KOKKOS_INLINE_FUNCTION constexpr
   typename Traits::array_layout layout() const
     { return m_impl_offset.layout(); }
diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp
index 77ea508b89..08087ae062 100644
--- a/lib/kokkos/core/unit_test/TestCrs.hpp
+++ b/lib/kokkos/core/unit_test/TestCrs.hpp
@@ -63,6 +63,86 @@ struct CountFillFunctor {
   }
 };
 
+/* RunUpdateCrsTest
+ *   4 test cases:
+ *     1. use member object version which is constructed directly using the copy constructor
+ *     2. excplicity copy construct in local variable
+ *     3. construct default and assign to input object
+ *     4. construct object from views
+ */
+template< class CrsType, class ExecSpace, class scalarType >
+struct RunUpdateCrsTest {
+
+  struct TestOne {};
+  struct TestTwo {};
+  struct TestThree {};
+  struct TestFour {};
+
+  CrsType graph;
+  RunUpdateCrsTest( CrsType g_in ) : graph(g_in)
+  {
+  }
+
+  void run_test(int nTest) {
+     switch (nTest)
+     {
+        case 1:
+           parallel_for ("TestCrs1", Kokkos::RangePolicy<ExecSpace, TestOne>(0,graph.numRows()),*this);
+           break;
+        case 2:
+           parallel_for ("TestCrs2", Kokkos::RangePolicy<ExecSpace, TestTwo>(0,graph.numRows()),*this);
+           break;
+        case 3:
+           parallel_for ("TestCrs3", Kokkos::RangePolicy<ExecSpace, TestThree>(0,graph.numRows()),*this);
+           break;
+        case 4:
+           parallel_for ("TestCrs4", Kokkos::RangePolicy<ExecSpace, TestFour>(0,graph.numRows()),*this);
+           break;
+        default:
+           break;
+     }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void updateGraph(const CrsType & g_in, const scalarType row) const {
+     auto row_map = g_in.row_map;
+     auto entries = g_in.entries;
+     auto j_start = row_map(row);
+     auto j_end = row_map(row+1)-j_start;
+     for (scalarType j = 0; j < j_end; ++j) {
+        entries(j_start+j) = (j+1)*(j+1);
+     }
+  }
+
+  // Test Crs class from class member
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const TestOne &, const scalarType row) const {
+      updateGraph(graph, row);
+  }
+
+  // Test Crs class from copy constructor (local_graph(graph)
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const TestTwo &, const scalarType row) const {
+      CrsType local_graph(graph);
+      updateGraph(local_graph, row);
+  }
+
+  // Test Crs class from default constructor assigned to function parameter
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const TestThree &, const scalarType row) const {
+      CrsType local_graph;
+      local_graph = graph;
+      updateGraph(local_graph, row);
+  }
+
+  // Test Crs class from local graph constructed from row_map and entities access on input parameter)
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const TestFour &, const scalarType row) const {
+      CrsType local_graph(graph.row_map, graph.entries);
+      updateGraph(local_graph, row);
+  }
+};
+
 template< class ExecSpace >
 void test_count_fill(std::int32_t nrows) {
   Kokkos::Crs<std::int32_t, ExecSpace, void, std::int32_t> graph;
@@ -81,6 +161,38 @@ void test_count_fill(std::int32_t nrows) {
   }
 }
 
+// Test Crs Constructor / assignment operation by 
+// using count and fill to create/populate initial graph,
+// then use parallel_for with Crs directly to update content
+// then verify results
+template< class ExecSpace >
+void test_constructor(std::int32_t nrows) {
+
+  for (int nTest = 1; nTest < 5; nTest++)
+  {
+     typedef Kokkos::Crs<std::int32_t, ExecSpace, void, std::int32_t> crs_int32;
+     crs_int32 graph;
+     Kokkos::count_and_fill_crs(graph, nrows, CountFillFunctor<ExecSpace>());
+     ASSERT_EQ(graph.numRows(), nrows);
+
+     RunUpdateCrsTest<crs_int32, ExecSpace, std::int32_t> crstest(graph);
+     crstest.run_test(nTest);
+
+     auto row_map = Kokkos::create_mirror_view(graph.row_map);
+     Kokkos::deep_copy(row_map, graph.row_map);
+     auto entries = Kokkos::create_mirror_view(graph.entries);
+     Kokkos::deep_copy(entries, graph.entries);
+
+     for (std::int32_t row = 0; row < nrows; ++row) {
+       auto n = (row % 4) + 1;
+       ASSERT_EQ(row_map(row + 1) - row_map(row), n);    
+       for (std::int32_t j = 0; j < n; ++j) {
+         ASSERT_EQ(entries(row_map(row) + j), (j + 1)*(j+1));
+       }
+     }
+  }
+}
+
 } // anonymous namespace
 
 TEST_F( TEST_CATEGORY, crs_count_fill )
@@ -95,4 +207,17 @@ TEST_F( TEST_CATEGORY, crs_count_fill )
   test_count_fill<TEST_EXECSPACE>(10000);
 }
 
+TEST_F( TEST_CATEGORY, crs_copy_constructor )
+{
+  test_constructor<TEST_EXECSPACE>(0);
+  test_constructor<TEST_EXECSPACE>(1);
+  test_constructor<TEST_EXECSPACE>(2);
+  test_constructor<TEST_EXECSPACE>(3);
+  test_constructor<TEST_EXECSPACE>(13);
+  test_constructor<TEST_EXECSPACE>(100);
+  test_constructor<TEST_EXECSPACE>(1000);
+  test_constructor<TEST_EXECSPACE>(10000);
+}
+
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index 88b3a9b0c6..a382a20700 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -956,7 +956,12 @@ struct TestMDRange_3D {
           }
         , Kokkos::Min<double>(min) );
 
-      ASSERT_EQ( min, 8.0 );
+      if((N0-1)*(N1-1)*(N2-1)>0)
+        ASSERT_EQ( min, 8.0 );
+      else {
+        double min_identity = Kokkos::reduction_identity<double>::min();
+        ASSERT_EQ( min, min_identity );
+      }
     }
 #endif
 #endif
diff --git a/lib/kokkos/core/unit_test/TestMDRange_d.hpp b/lib/kokkos/core/unit_test/TestMDRange_d.hpp
index 1a477a228f..e25213a289 100644
--- a/lib/kokkos/core/unit_test/TestMDRange_d.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange_d.hpp
@@ -46,8 +46,10 @@
 namespace Test {
 
 TEST_F( TEST_CATEGORY , mdrange_3d) {
+  TestMDRange_3D< TEST_EXECSPACE >::test_for3( 1, 10, 100 );
   TestMDRange_3D< TEST_EXECSPACE >::test_for3( 100, 10, 100 );
 #if !defined( KOKKOS_ENABLE_ROCM ) // MDRange Reduced explicitly handled in its own cpp file
+  TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 1, 10, 100 );
   TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 );
 #endif
 }
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index bc0acfb21d..be878046cb 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -60,8 +60,11 @@ struct TestRange {
   struct VerifyInitTag {};
   struct ResetTag {};
   struct VerifyResetTag {};
+  struct OffsetTag {};
+  struct VerifyOffsetTag {};
 
-  int N; 
+  int N;
+  static const int offset = 13;
   TestRange( const size_t N_ )
     : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N_ ), N(N_)
     {}
@@ -117,6 +120,18 @@ struct TestRange {
       if ( int( 2 * i ) != host_flags( i ) ) ++error_count;
     }
     ASSERT_EQ( error_count, int( 0 ) );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag >( offset, N + offset ), *this );
+    Kokkos::parallel_for( std::string("TestKernelFor"), Kokkos::RangePolicy<ExecSpace, ScheduleType, VerifyOffsetTag>( 0, N ), *this);
+
+    Kokkos::deep_copy(host_flags, m_flags);
+
+    error_count = 0;
+    for (int i = 0; i < N; ++i) {
+      if (i + offset != host_flags(i))
+        ++error_count;
+    }
+    ASSERT_EQ(error_count, int(0));
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -144,9 +159,19 @@ struct TestRange {
     }
   }
 
-  //----------------------------------------
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const OffsetTag &, const int i) const {
+    m_flags(i - offset) = i;
+  }
 
-  struct OffsetTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const VerifyOffsetTag &, const int i) const {
+    if (i + offset != m_flags(i)) {
+      printf("TestRange::test_for error at %d != %d\n", i + offset, m_flags(i));
+    }
+  }
+
+  //----------------------------------------
 
   void test_reduce( )
   {
@@ -158,7 +183,7 @@ struct TestRange {
     // sum( 0 .. N-1 )
     ASSERT_EQ( size_t( ( N - 1 ) * ( N ) / 2 ), size_t( total ) );
 
-    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this, total );
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( offset, N+offset ), *this, total );
     // sum( 1 .. N )
     ASSERT_EQ( size_t( ( N ) * ( N + 1 ) / 2 ), size_t( total ) );
   }
@@ -169,7 +194,7 @@ struct TestRange {
 
   KOKKOS_INLINE_FUNCTION
   void operator()( const OffsetTag &, const int i, value_type & update ) const
-  { update += 1 + m_flags( i ); }
+  { update += 1 + m_flags( i-offset ); }
 
   //----------------------------------------
 
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index 294247a78d..498d156db3 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -532,7 +532,11 @@ struct functor_vec_single {
   typedef ExecutionSpace execution_space;
 
   Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
-  functor_vec_single( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+  int nStart;
+  int nEnd;
+
+  functor_vec_single( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_, const int start_, const int end_ ) : 
+                           flag( flag_ ), nStart(start_), nEnd(end_) {}
 
   KOKKOS_INLINE_FUNCTION
   void operator()( typename policy_type::member_type team ) const {
@@ -541,7 +545,7 @@ struct functor_vec_single {
     // inside a parallel_for and write to it.
     Scalar value = 0;
 
-    Kokkos::parallel_for( Kokkos::ThreadVectorRange( team, 0, 13 ), [&] ( int i )
+    Kokkos::parallel_for( Kokkos::ThreadVectorRange( team, nStart, nEnd ), [&] ( int i )
     {
       value = i; // This write is violating Kokkos semantics for nested parallelism.
     });
@@ -552,12 +556,12 @@ struct functor_vec_single {
     }, value );
 
     Scalar value2 = 0;
-    Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, 0, 13 ), [&] ( int i, Scalar & val )
+    Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, nStart, nEnd ), [&] ( int i, Scalar & val )
     {
       val += value;
     }, value2 );
 
-    if ( value2 != ( value * 13 ) ) {
+    if ( value2 != ( value * (nEnd-nStart) ) ) {
       printf( "FAILED vector_single broadcast %i %i %f %f\n",
               team.league_rank(), team.team_rank(), (double) value2, (double) value );
 
@@ -746,12 +750,6 @@ bool test_scalar( int nteams, int team_size, int test ) {
                           functor_vec_red< Scalar, ExecutionSpace >( d_flag ) );
   }
   else if ( test == 1 ) {
-    // WORKAROUND CUDA
-    #if defined(KOKKOS_ENABLE_CUDA)
-    #if defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) || defined(KOKKOS_ARCH_PASCAL)
-    if(!std::is_same<ExecutionSpace,Kokkos::Cuda>::value)
-    #endif
-    #endif
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
                           functor_vec_red_reducer< Scalar, ExecutionSpace >( d_flag ) );
   }
@@ -765,7 +763,7 @@ bool test_scalar( int nteams, int team_size, int test ) {
   }
   else if ( test == 4 ) {
     Kokkos::parallel_for( "B", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
-                          functor_vec_single< Scalar, ExecutionSpace >( d_flag ) );
+                          functor_vec_single< Scalar, ExecutionSpace >( d_flag, 0, 13 ) );
   }
   else if ( test == 5 ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size ),
@@ -791,6 +789,10 @@ bool test_scalar( int nteams, int team_size, int test ) {
     Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
                           functor_team_vector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
   }
+  else if ( test == 11 ) {
+    Kokkos::parallel_for( "B", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
+                          functor_vec_single< Scalar, ExecutionSpace >( d_flag, 4, 13 ) );
+  }
 
   Kokkos::deep_copy( h_flag, d_flag );
 
@@ -938,6 +940,7 @@ TEST_F( TEST_CATEGORY, team_vector )
   ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 8 ) ) );
   ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 9 ) ) );
   ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 10 ) ) );
+  ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 11 ) ) );
 }
 #endif
 
diff --git a/lib/kokkos/core/unit_test/TestViewCopy.hpp b/lib/kokkos/core/unit_test/TestViewCopy.hpp
index 7eab9daa11..ddcd0ae5ba 100644
--- a/lib/kokkos/core/unit_test/TestViewCopy.hpp
+++ b/lib/kokkos/core/unit_test/TestViewCopy.hpp
@@ -56,17 +56,13 @@ struct TestViewCopy {
 
   using InExecSpace = ExecSpace;
 
-  static void test_view_copy()
+  static void test_view_copy(const int dim0, const int dim1, const int dim2)
   {
 #if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_ROCM )
    // ExecSpace = CudaUVM, CudaHostPinned
    // This test will fail at runtime with an illegal memory access if something goes wrong
    // Test 1: deep_copy from host_mirror_space to ExecSpace and ExecSpace back to host_mirror_space
    {
-    const int dim0 = 4;
-    const int dim1 = 2;
-    const int dim2 = 3;
-
     typedef Kokkos::View<double****,InExecSpace> Rank4ViewType;
     Rank4ViewType view_4;
     view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2);
@@ -88,19 +84,21 @@ struct TestViewCopy {
 
    // Test 2: deep_copy from Cuda to ExecSpace and ExecSpace back to Cuda
    {
-    const int dim0 = 4;
-    const int dim1 = 2;
-    const int dim2 = 3;
-
     typedef Kokkos::View<double****,InExecSpace> Rank4ViewType;
     Rank4ViewType view_4;
     view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2);
 
 #if defined( KOKKOS_ENABLE_CUDA )
-    typedef Kokkos::Cuda space_type;
+    typedef typename std::conditional<
+        Kokkos::Impl::MemorySpaceAccess<Kokkos::CudaSpace,typename InExecSpace::memory_space>::accessible,
+        Kokkos::CudaSpace,
+        InExecSpace>::type space_type;
 #endif
 #if defined( KOKKOS_ENABLE_ROCM )
-    typedef Kokkos::Experimental::ROCm space_type;
+    typedef typename std::conditional<
+        Kokkos::Impl::MemorySpaceAccess<Kokkos::ROCmSpace,typename InExecSpace::memory_space>::accessible,
+        Kokkos::ROCmSpace,
+        InExecSpace>::type space_type;
 #endif
     Kokkos::View<double**,Kokkos::LayoutLeft,space_type> srcView("srcView", dim2, dim2);
 
@@ -118,10 +116,6 @@ struct TestViewCopy {
 
    // Test 3: deep_copy from host_space to ExecSpace and ExecSpace back to host_space
    {
-    const int dim0 = 4;
-    const int dim1 = 2;
-    const int dim2 = 3;
-
     typedef Kokkos::View<double****,InExecSpace> Rank4ViewType;
     Rank4ViewType view_4;
     view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2);
@@ -149,7 +143,41 @@ struct TestViewCopy {
 
 TEST_F( TEST_CATEGORY , view_copy_tests ) {
   //Only include this file to be compiled with CudaUVM and CudaHostPinned
-  TestViewCopy< TEST_EXECSPACE >::test_view_copy();
+  TestViewCopy< TEST_EXECSPACE >::test_view_copy(4,2,3);
+  TestViewCopy< TEST_EXECSPACE >::test_view_copy(4,2,0);
+}
+
+TEST_F( TEST_CATEGORY , view_copy_degenerated ) {
+  //Only include this file to be compiled with CudaUVM and CudaHostPinned
+  Kokkos::View<int*, Kokkos::MemoryTraits<Kokkos::Unmanaged>> v_um_def_1;
+  Kokkos::View<int*, Kokkos::MemoryTraits<Kokkos::Unmanaged>> v_um_1( reinterpret_cast<int*>(-1), 0 );
+  Kokkos::View<int*> v_m_def_1;
+  Kokkos::View<int*> v_m_1("v_m_1", 0);
+
+  Kokkos::View<int*, Kokkos::MemoryTraits<Kokkos::Unmanaged>> v_um_def_2;
+  Kokkos::View<int*, Kokkos::MemoryTraits<Kokkos::Unmanaged>> v_um_2( reinterpret_cast<int*>(-1), 0 );
+  Kokkos::View<int*> v_m_def_2;
+  Kokkos::View<int*> v_m_2("v_m_2", 0);
+
+  Kokkos::deep_copy(v_um_def_1, v_um_def_2);
+  Kokkos::deep_copy(v_um_def_1, v_um_2);
+  Kokkos::deep_copy(v_um_def_1, v_m_def_2);
+  Kokkos::deep_copy(v_um_def_1, v_m_2);
+
+  Kokkos::deep_copy(v_um_1, v_um_def_2);
+  Kokkos::deep_copy(v_um_1, v_um_2);
+  Kokkos::deep_copy(v_um_1, v_m_def_2);
+  Kokkos::deep_copy(v_um_1, v_m_2);
+
+  Kokkos::deep_copy(v_m_def_1, v_um_def_2);
+  Kokkos::deep_copy(v_m_def_1, v_um_2);
+  Kokkos::deep_copy(v_m_def_1, v_m_def_2);
+  Kokkos::deep_copy(v_m_def_1, v_m_2);
+
+  Kokkos::deep_copy(v_m_1, v_um_def_2);
+  Kokkos::deep_copy(v_m_1, v_um_2);
+  Kokkos::deep_copy(v_m_1, v_m_def_2);
+  Kokkos::deep_copy(v_m_1, v_m_2);
 }
 
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 365531cb6f..03d5e501b9 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -1245,5 +1245,12 @@ TEST_F( TEST_CATEGORY , view_mapping_operator )
   test_view_mapping_operator< TEST_EXECSPACE >();
 }
 
+TEST_F( TEST_CATEGORY , static_extent )
+{
+  using T = Kokkos::View<double*[2][3]>;
+  ASSERT_EQ( T::static_extent(1), 2 );
+  ASSERT_EQ( T::static_extent(2), 3 );
+}
+
 }
 
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
index f7bfdc6787..e871b3c0c0 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
@@ -228,6 +228,10 @@ TEST_F( cuda, uvm )
   }
 }
 
+/* Removing UVM Allocs Test due to added time to complete overall unit test
+ * The issue verified with this unit test appears to no longer be an 
+ * problem.  Refer to github issue 1880 for more details
+ *
 TEST_F( cuda, uvm_num_allocs )
 {
   // The max number of UVM allocations allowed is 65536.
@@ -288,6 +292,7 @@ TEST_F( cuda, uvm_num_allocs )
 
   #undef MAX_NUM_ALLOCS
 }
+*/
 
 template< class MemSpace, class ExecSpace >
 struct TestViewCudaAccessible {
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp
index 4249b58e82..2e8134aac4 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp
@@ -43,3 +43,4 @@
 
 #include <openmp/TestOpenMP_Category.hpp>
 #include <TestViewAPI_e.hpp>
+#include <TestViewCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp
index 9f0e765aba..5082729789 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp
@@ -43,3 +43,5 @@
 
 #include <serial/TestSerial_Category.hpp>
 #include <TestViewAPI_e.hpp>
+#include <TestViewCopy.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp
index 2d9b17bc3e..616a923496 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp
@@ -43,3 +43,4 @@
 
 #include <threads/TestThreads_Category.hpp>
 #include <TestViewAPI_e.hpp>
+#include <TestViewCopy.hpp>
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 34be03f980..f3c4f16238 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -68,6 +68,9 @@ do
     --cxxflags*)
       CXXFLAGS="${key#*=}"
       ;;
+    --cxxstandard*)
+      KOKKOS_CXX_STANDARD="${key#*=}"
+      ;;
     --ldflags*)
       LDFLAGS="${key#*=}"
       ;;
@@ -127,6 +130,7 @@ do
       echo "--arch=[OPT]:  Set target architectures. Options are:"
       echo "               [AMD]"
       echo "                 AMDAVX          = AMD CPU"
+      echo "                 EPYC            = AMD EPYC Zen-Core CPU"
       echo "               [ARM]"
       echo "                 ARMv80          = ARMv8.0 Compatible CPU"
       echo "                 ARMv81          = ARMv8.1 Compatible CPU"
@@ -165,6 +169,8 @@ do
       echo "                                build.  This will still set certain required"
       echo "                                flags via KOKKOS_CXXFLAGS (such as -fopenmp,"
       echo "                                --std=c++11, etc.)."
+      echo "--cxxstandard=[FLAGS]         Overwrite KOKKOS_CXX_STANDARD for library build and test"
+      echo "                                c++11 (default), c++14, c++17, c++1y, c++1z, c++2a"
       echo "--ldflags=[FLAGS]             Overwrite LDFLAGS for library build and test"
       echo "                                build. This will still set certain required"
       echo "                                flags via KOKKOS_LDFLAGS (such as -fopenmp,"
@@ -243,6 +249,10 @@ if [ ${#CXXFLAGS} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXXFLAGS=\"${CXXFLAGS}\""
 fi
 
+if [ ${#KOKKOS_CXX_STANDARD} -gt 0 ]; then
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CXX_STANDARD=\"${KOKKOS_CXX_STANDARD}\""
+fi
+
 if [ ${#LDFLAGS} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} LDFLAGS=\"${LDFLAGS}\""
 fi
diff --git a/lib/kokkos/scripts/testing_scripts/test_all_sandia b/lib/kokkos/scripts/testing_scripts/test_all_sandia
index d1424ade81..d34d04b7ce 100755
--- a/lib/kokkos/scripts/testing_scripts/test_all_sandia
+++ b/lib/kokkos/scripts/testing_scripts/test_all_sandia
@@ -88,6 +88,8 @@ CXX_FLAGS_EXTRA=""
 LD_FLAGS_EXTRA=""
 KOKKOS_OPTIONS=""
 
+CXX_STANDARD="c++11"
+
 #
 # Handle arguments.
 #
@@ -142,6 +144,9 @@ do
     --cxxflags-extra*)
       CXX_FLAGS_EXTRA="${key#*=}"
       ;;
+    --cxxstandard*)
+      CXX_STANDARD="${key#*=}"
+      ;;
     --ldflags-extra*)
       LD_FLAGS_EXTRA="${key#*=}"
       ;;
@@ -227,18 +232,30 @@ elif [ "$MACHINE" = "white" ]; then
   export SLURM_TASKS_PER_NODE=32
 
   BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
-  IBM_MODULE_LIST="<COMPILER_NAME>/xl/<COMPILER_VERSION>"
+  IBM_MODULE_LIST="<COMPILER_NAME>/xl/<COMPILER_VERSION>,gcc/7.2.0"
   CUDA_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>,gcc/7.2.0,ibm/xl/16.1.0"
+  CUDA10_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>,gcc/7.4.0,ibm/xl/16.1.0"
 
   # Don't do pthread on white.
   GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial"
 
-  # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
-             "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-  )
+  if [ "$SPOT_CHECK" = "True" ]; then
+    # Format: (compiler module-list build-list exe-name warning-flag)
+    COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST "OpenMP_Serial" g++ $GCC_WARNING_FLAGS"
+               "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
+               "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+    )
+  else
+    # Format: (compiler module-list build-list exe-name warning-flag)
+    COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
+               "ibm/16.1.1 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
+               "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/10.0.130 $CUDA10_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+    )
+  fi
 
   if [ -z "$ARCH_FLAG" ]; then
     ARCH_FLAG="--arch=Power8,Kepler37"
@@ -323,6 +340,7 @@ elif [ "$MACHINE" = "apollo" ]; then
   BASE_MODULE_LIST="sems-env,kokkos-env,sems-<COMPILER_NAME>/<COMPILER_VERSION>,kokkos-hwloc/1.10.1/base"
   CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base"
   CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base"
+  CUDA10_MODULE_LIST="sems-env,kokkos-env,<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base"
 
   CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,<COMPILER_NAME>/<COMPILER_VERSION>,cuda/9.0.69"
   CLANG7_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,<COMPILER_NAME>/<COMPILER_VERSION>,cuda/9.1"
@@ -344,6 +362,7 @@ elif [ "$MACHINE" = "apollo" ]; then
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
     COMPILERS=("cuda/9.1 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+               "cuda/10.0 $CUDA10_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
                "clang/6.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
                "clang/7.0 $CLANG7_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
                "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
@@ -629,6 +648,8 @@ single_build_and_test() {
   local cxxflags="${cxxflags} ${CXX_FLAGS_EXTRA}"
   local ldflags="${ldflags} ${LD_FLAGS_EXTRA}"
 
+  local cxx_standard="${CXX_STANDARD}"
+
   if [[ "$KOKKOS_CUDA_OPTIONS" != "" ]]; then
     local extra_args="$extra_args $KOKKOS_CUDA_OPTIONS"
   fi
@@ -650,7 +671,7 @@ single_build_and_test() {
       run_cmd ls fake_problem >& ${desc}.configure.log || { report_and_log_test_result 1 $desc configure && return 0; }
     fi
   else
-    run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
+    run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --cxxstandard=\"$cxx_standard\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
     local -i build_start_time=$(date +%s)
     run_cmd make -j 48 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
     local -i build_end_time=$(date +%s)

From 682b456aae90f9e4a1867e460a7c71ea55de2491 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 1 Feb 2019 16:18:17 -0800
Subject: [PATCH 251/405] Optimized (but not working) Dynamical Matrix command)

---
 src/USER-PHONON/Install.sh           |   4 +
 src/USER-PHONON/dynamical_matrix.cpp | 489 +++++++++++++++++++++++++
 src/USER-PHONON/dynamical_matrix.h   |  72 ++++
 src/USER-PHONON/third_order.cpp      | 529 +++++++++++++++++++++++++++
 src/USER-PHONON/third_order.h        |  71 ++++
 5 files changed, 1165 insertions(+)
 create mode 100644 src/USER-PHONON/dynamical_matrix.cpp
 create mode 100644 src/USER-PHONON/dynamical_matrix.h
 create mode 100644 src/USER-PHONON/third_order.cpp
 create mode 100644 src/USER-PHONON/third_order.h

diff --git a/src/USER-PHONON/Install.sh b/src/USER-PHONON/Install.sh
index 3428415443..a73f529cfa 100755
--- a/src/USER-PHONON/Install.sh
+++ b/src/USER-PHONON/Install.sh
@@ -40,3 +40,7 @@ fi
 
 action fix_phonon.cpp fft3d_wrap.h
 action fix_phonon.h fft3d_wrap.h
+action dynamical_matrix.cpp
+action dynamical_matrix.h
+action third_order.cpp
+action third_order.h
diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
new file mode 100644
index 0000000000..d1b53eee01
--- /dev/null
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -0,0 +1,489 @@
+//
+// Created by charlie sievers on 6/21/18.
+//
+
+#include <mpi.h>
+#include <cstdlib>
+#include "dynamical_matrix.h"
+#include "atom.h"
+#include "modify.h"
+#include "domain.h"
+#include "comm.h"
+#include "group.h"
+#include "force.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "update.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "timer.h"
+#include "finish.h"
+
+
+using namespace LAMMPS_NS;
+enum{REGULAR,ESKM};
+
+/* ---------------------------------------------------------------------- */
+
+DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
+{
+    external_force_clear = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DynamicalMatrix::~DynamicalMatrix()
+{
+    if (fp && me == 0) fclose(fp);
+    memory->destroy(dynmat);
+    memory->destroy(final_dynmat);
+    fp = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   setup without output or one-time post-init setup
+   flag = 0 = just force calculation
+   flag = 1 = reneighbor and force calculation
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::setup()
+{
+    // setup domain, communication and neighboring
+    // acquire ghosts
+    // build neighbor lists
+    if (triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    domain->reset_box();
+    comm->setup();
+    if (neighbor->style) neighbor->setup_bins();
+    comm->exchange();
+    comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    domain->image_check();
+    domain->box_too_small_check();
+    neighbor->build(1);
+    neighbor->ncalls = 0;
+    neighbor->every = 2;                       // build every this many steps
+    neighbor->delay = 1;
+    neighbor->ago = 0;
+    neighbor->ndanger = 0;
+
+    // compute all forces
+    force_clear();
+    external_force_clear = 0;
+
+    eflag=0;
+    vflag=0;
+    if (pair_compute_flag) force->pair->compute(eflag,vflag);
+    else if (force->pair) force->pair->compute_dummy(eflag,vflag);
+
+    if (atom->molecular) {
+        if (force->bond) force->bond->compute(eflag,vflag);
+        if (force->angle) force->angle->compute(eflag,vflag);
+        if (force->dihedral) force->dihedral->compute(eflag,vflag);
+        if (force->improper) force->improper->compute(eflag,vflag);
+    }
+
+    if (force->kspace) {
+        force->kspace->setup();
+        if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
+        else force->kspace->compute_dummy(eflag,vflag);
+    }
+
+    //modify->setup_pre_reverse(eflag,vflag);
+    if (force->newton) comm->reverse_comm();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DynamicalMatrix::command(int narg, char **arg)
+{
+    MPI_Comm_rank(world,&me);
+
+    if (domain->box_exist == 0)
+        error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
+    if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
+
+    lmp->init();
+
+    // orthogonal vs triclinic simulation box
+
+    triclinic = domain->triclinic;
+
+    if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
+    else pair_compute_flag = 0;
+    if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
+    else kspace_compute_flag = 0;
+
+    // group and style
+
+    igroup = group->find(arg[0]);
+    if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
+    groupbit = group->bitmask[igroup];
+    dynlen = (group->count(igroup))*3;
+    memory->create(dynmat,int(dynlen),int(dynlen),"dynamic_matrix:dynmat");
+    update->setupflag = 1;
+
+    int style = -1;
+    if (strcmp(arg[1],"regular") == 0) style = REGULAR;
+    else if (strcmp(arg[1],"eskm") == 0) style = ESKM;
+    else error->all(FLERR,"Illegal Dynamical Matrix command");
+    del = force->numeric(FLERR, arg[2]);
+
+    // set option defaults
+
+    binaryflag = 0;
+    scaleflag = 0;
+    compressed = 0;
+    file_flag = 0;
+    file_opened = 0;
+    conversion = 1;
+
+    // read options from end of input line
+    if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
+    else if (style == ESKM) options(narg-3,&arg[3]); //COME BACK
+    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
+
+    // move atoms by 3-vector or specified variable(s)
+
+    if (style == REGULAR) {
+        setup();
+        calculateMatrix();
+        if (me ==0) writeMatrix();
+    }
+
+    if (style == ESKM) {
+        setup();
+        convert_units(update->unit_style);
+        conversion = conv_energy/conv_distance/conv_mass;
+        calculateMatrix();
+        if (me ==0) writeMatrix();
+    }
+
+    Finish finish(lmp);
+    finish.end(1);
+}
+
+/* ----------------------------------------------------------------------
+   parse optional parameters
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::options(int narg, char **arg)
+{
+    if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
+    int iarg = 0;
+    const char* filename = "dynmat.dyn";
+    while (iarg < narg) {
+        if (strcmp(arg[iarg],"binary") == 0) {
+            if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            if (strcmp(arg[iarg+1],"gzip") == 0) {
+                compressed = 1;
+            }
+            else if (strcmp(arg[iarg+1],"yes") == 0) {
+                binaryflag = 1;
+            }
+            iarg += 2;
+        }
+        else if (strcmp(arg[iarg],"file") == 0) {
+            if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            filename = arg[iarg + 1];
+            file_flag = 1;
+            iarg += 2;
+        } else error->all(FLERR,"Illegal dynamical_matrix command");
+    }
+    if (file_flag == 1) {
+        openfile(filename);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   generic opening of a file
+   ASCII or binary or gzipped
+   some derived classes override this function
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::openfile(const char* filename)
+{
+    // if file already opened, return
+    if (me!=0) return;
+    if (file_opened) return;
+
+    if (compressed) {
+#ifdef LAMMPS_GZIP
+        char gzip[128];
+    sprintf(gzip,"gzip -6 > %s",filename);
+#ifdef _WIN32
+    fp = _popen(gzip,"wb");
+#else
+    fp = popen(gzip,"w");
+#endif
+#else
+        error->one(FLERR,"Cannot open gzipped file");
+#endif
+    } else if (binaryflag) {
+        fp = fopen(filename,"wb");
+    } else {
+        fp = fopen(filename,"w");
+    }
+
+    if (fp == NULL) error->one(FLERR,"Cannot open dump file");
+
+    file_opened = 1;
+}
+
+/* ----------------------------------------------------------------------
+   create dynamical matrix
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::calculateMatrix()
+{
+    int local_idx; // local index
+    int local_jdx; // second local index
+    int natoms = atom->natoms;
+    int *mask = atom->mask;
+    int *type = atom->type;
+    double imass; // dynamical matrix element
+    double *m = atom->mass;
+    double **f = atom->f;
+
+    //initialize dynmat to all zeros
+    for (int i=0; i < dynlen; i++)
+        for (int j=0; j < dynlen; j++)
+            dynmat[i][j] = 0.;
+
+    energy_force(0);
+
+    if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n");
+
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if (local_idx >= 0){
+            for (int alpha=0; alpha<3; alpha++){
+                displace_atom(local_idx, alpha, 1);
+                energy_force(0);
+                for (int j=1; j<=natoms; j++){
+                    local_jdx = atom->map(j);
+                    if (local_jdx >= 0){
+                        for (int beta=0; beta<3; beta++){
+                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] += -f[j-1][beta];
+                        }
+                    }
+                }
+                displace_atom(local_idx,alpha,-2);
+                energy_force(0);
+                for (int j=1; j<=natoms; j++){
+                    local_jdx = atom->map(j);
+                    if (local_jdx >= 0){
+                        for (int beta=0; beta<3; beta++){
+                            if (atom->rmass_flag == 1)
+                                imass = sqrt(m[i] * m[j]);
+                            else
+                                imass = sqrt(m[type[i]] * m[type[j]]);
+                            //dynmat has length dynlen
+                            //dynlen = (group->count(igroup))*3;
+                            //currently dynmat is being called to natoms*3
+                            //Also with this implementation
+                            //I am not recovering the correct dynamical matrix
+                            //if I have more than 1 core
+                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] -= -f[j-1][beta];
+                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] /= (2 * del * imass);
+                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] *= conversion;
+                        }
+                    }
+                }
+                displace_atom(local_idx,alpha,1);
+            }
+        }
+    }
+
+
+    memory->create(final_dynmat,int(dynlen),int(dynlen),"dynamic_matrix_buffer:buf");
+    for (int i = 0; i < dynlen; i++)
+        MPI_Reduce(dynmat[i], final_dynmat[i], int(dynlen), MPI_DOUBLE, MPI_SUM, 0, world);
+
+    if (screen && me ==0 ) fprintf(screen,"Finished Calculating Dynamical Matrix\n");
+}
+
+/* ----------------------------------------------------------------------
+   write dynamical matrix
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::writeMatrix()
+{
+    // print file comment lines
+    if (!binaryflag && fp) {
+        clearerr(fp);
+        for (int i = 0; i < dynlen; i++) {
+            for (int j = 0; j < dynlen; j++) {
+                if ((j+1)%3==0) fprintf(fp, "%4.8f\n", final_dynmat[j][i]);
+                else fprintf(fp, "%4.8f ",final_dynmat[j][i]);
+            }
+        }
+    }
+    if (ferror(fp))
+        error->one(FLERR,"Error writing to file");
+
+    if (binaryflag && fp) {
+        clearerr(fp);
+        fwrite(&final_dynmat[0], sizeof(double), dynlen * dynlen, fp);
+        if (ferror(fp))
+            error->one(FLERR, "Error writing to binary file");
+    }
+}
+
+/* ----------------------------------------------------------------------
+  Displace atoms
+   ---------------------------------------------------------------------- */
+
+void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
+{
+    double **x = atom->x;
+    int *sametag = atom->sametag;
+    int j = local_idx;
+
+    x[local_idx][direction] += del*magnitude;
+
+    while (sametag[j] >= 0){
+        j = sametag[j];
+        x[j][direction] += del*magnitude;
+    }
+}
+
+
+/* ----------------------------------------------------------------------
+   evaluate potential energy and forces
+   may migrate atoms due to reneighboring
+   return new energy, which should include nextra_global dof
+   return negative gradient stored in atom->f
+   return negative gradient for nextra_global dof in fextra
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::energy_force(int resetflag)
+{
+    // check for reneighboring
+    // always communicate since atoms move
+    int nflag = neighbor->check_distance();
+
+    if (nflag == 0) {
+    //if (comm->me == 0 && screen) fprintf(screen,"b\n");
+        timer->stamp();
+        comm->forward_comm();
+        timer->stamp(Timer::COMM);
+    //if (comm->me == 0 && screen) fprintf(screen,"c\n");
+    } else {
+        if (triclinic) domain->x2lamda(atom->nlocal);
+        domain->pbc();
+        if (domain->box_change) {
+            domain->reset_box();
+            comm->setup();
+            if (neighbor->style) neighbor->setup_bins();
+        }
+        timer->stamp();
+        comm->borders();
+        if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+        timer->stamp(Timer::COMM);
+        neighbor->build(1);
+        timer->stamp(Timer::NEIGH);
+    }
+    force_clear();
+
+    if (pair_compute_flag) {
+        force->pair->compute(eflag,vflag);
+        timer->stamp(Timer::PAIR);
+    }
+    if (atom->molecular) {
+        if (force->bond) force->bond->compute(eflag,vflag);
+        if (force->angle) force->angle->compute(eflag,vflag);
+        if (force->dihedral) force->dihedral->compute(eflag,vflag);
+        if (force->improper) force->improper->compute(eflag,vflag);
+        timer->stamp(Timer::BOND);
+    }
+    if (kspace_compute_flag) {
+        force->kspace->compute(eflag,vflag);
+        timer->stamp(Timer::KSPACE);
+    }
+    if (force->newton) {
+        comm->reverse_comm();
+        timer->stamp(Timer::COMM);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   clear force on own & ghost atoms
+   clear other arrays as needed
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::force_clear()
+{
+    if (external_force_clear) return;
+
+    // clear global force array
+    // if either newton flag is set, also include ghosts
+
+    size_t nbytes = sizeof(double) * atom->nlocal;
+    if (force->newton) nbytes += sizeof(double) * atom->nghost;
+
+    if (nbytes) {
+        memset(&atom->f[0][0],0,3*nbytes);
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DynamicalMatrix::convert_units(const char *style)
+{
+    // physical constants from:
+    // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
+    // using thermochemical calorie = 4.184 J
+
+    if (strcmp(style,"lj") == 0) {
+        error->all(FLERR,"Conversion Not Set");
+        //conversion = 1; // lj -> 10 J/mol
+
+    } else if (strcmp(style,"real") == 0) {
+        conv_energy = 418.4; // kcal/mol -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"metal") == 0) {
+        conv_energy = 9648.5; // eV -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"si") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E22; // J -> 10 J/mol
+        conv_mass = 6.022E26; // kg -> g/mol
+        conv_distance = 1E-10; // meter -> angstrom
+
+    } else if (strcmp(style,"cgs") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E12; // Erg -> 10 J/mol
+        conv_mass = 6.022E23; // g -> g/mol
+        conv_distance = 1E-7; // centimeter -> angstrom
+
+    } else if (strcmp(style,"electron") == 0) {
+        conv_energy = 262550; // Hartree -> 10 J/mol
+        conv_mass = 1; // amu -> g/mol
+        conv_distance = 0.529177249; // bohr -> angstrom
+
+    } else if (strcmp(style,"micro") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
+        conv_mass = 6.022E11; // pg -> g/mol
+        conv_distance = 1E-4; // micrometer -> angstrom
+
+    } else if (strcmp(style,"nano") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
+        conv_mass = 6.022E5; // ag -> g/mol
+        conv_distance = 0.1; // angstrom -> angstrom
+
+    } else error->all(FLERR,"Units Type Conversion Not Found");
+
+}
diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h
new file mode 100644
index 0000000000..237c3f7d27
--- /dev/null
+++ b/src/USER-PHONON/dynamical_matrix.h
@@ -0,0 +1,72 @@
+//
+// Created by charlie sievers on 6/21/18.
+//
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(dynamical_matrix,DynamicalMatrix)
+
+#else
+
+#ifndef LMP_DYNAMICAL_MATRIX_H
+#define LMP_DYNAMICAL_MATRIX_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+    class DynamicalMatrix : protected Pointers {
+    public:
+        DynamicalMatrix(class LAMMPS *);
+        virtual ~DynamicalMatrix();
+        void command(int, char **);
+        void setup();
+
+    protected:
+        int eflag,vflag;            // flags for energy/virial computation
+        int external_force_clear;   // clear forces locally or externally
+
+
+        int triclinic;              // 0 if domain is orthog, 1 if triclinic
+        int pairflag;
+
+        int pair_compute_flag;            // 0 if pair->compute is skipped
+        int kspace_compute_flag;          // 0 if kspace->compute is skipped
+
+        int nvec;                   // local atomic dof = length of xvec
+
+        void energy_force(int);
+        void force_clear();
+        virtual void openfile(const char* filename);
+
+    private:
+        void options(int, char **);
+        void calculateMatrix();
+        void writeMatrix();
+        void convert_units(const char *style);
+        void displace_atom(int local_idx, int direction, int magnitude);
+
+        double conversion;
+        double conv_energy;
+        double conv_distance;
+        double conv_mass;
+        double del;
+        int igroup,groupbit;
+        int scaleflag;
+        int me;
+        bigint dynlen;
+        double **dynmat;
+        double **final_dynmat;
+
+        int compressed;            // 1 if dump file is written compressed, 0 no
+        int binaryflag;            // 1 if dump file is written binary, 0 no
+        int file_opened;           // 1 if openfile method has been called, 0 no
+        int file_flag;             // 1 custom file name, 0 dynmat.dat
+
+        FILE *fp;
+    };
+}
+
+
+#endif //LMP_DYNAMICAL_MATRIX_H
+#endif
\ No newline at end of file
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
new file mode 100644
index 0000000000..6fb8589c3b
--- /dev/null
+++ b/src/USER-PHONON/third_order.cpp
@@ -0,0 +1,529 @@
+//
+// Created by charlie sievers on 7/5/18.
+//
+
+
+#include <mpi.h>
+#include <cstdlib>
+#include "third_order.h"
+#include "atom.h"
+#include "complex"
+#include "domain.h"
+#include "comm.h"
+#include "group.h"
+#include "force.h"
+#include "math_extra.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "update.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "timer.h"
+#include "finish.h"
+
+
+using namespace LAMMPS_NS;
+enum{REGULAR,BALLISTICO};
+
+/* ---------------------------------------------------------------------- */
+
+ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
+{
+    external_force_clear = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ThirdOrder::~ThirdOrder()
+{
+    if (fp) fclose(fp);
+    fp = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   setup without output or one-time post-init setup
+   flag = 0 = just force calculation
+   flag = 1 = reneighbor and force calculation
+------------------------------------------------------------------------- */
+
+void ThirdOrder::setup()
+{
+    // setup domain, communication and neighboring
+    // acquire ghosts
+    // build neighbor lists
+    if (triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    domain->reset_box();
+    comm->setup();
+    if (neighbor->style) neighbor->setup_bins();
+    comm->exchange();
+    comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    domain->image_check();
+    domain->box_too_small_check();
+    neighbor->build(1);
+    neighbor->ncalls = 0;
+    neighbor->every = 3;                       // build every this many steps
+    neighbor->delay = 1;
+    neighbor->ago = 0;
+    neighbor->ndanger = 0;
+
+    // compute all forces
+    force_clear();
+    external_force_clear = 0;
+
+    eflag=0;
+    vflag=0;
+    if (pair_compute_flag) force->pair->compute(eflag,vflag);
+    else if (force->pair) force->pair->compute_dummy(eflag,vflag);
+
+    if (atom->molecular) {
+        if (force->bond) force->bond->compute(eflag,vflag);
+        if (force->angle) force->angle->compute(eflag,vflag);
+        if (force->dihedral) force->dihedral->compute(eflag,vflag);
+        if (force->improper) force->improper->compute(eflag,vflag);
+    }
+
+    if (force->kspace) {
+        force->kspace->setup();
+        if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
+        else force->kspace->compute_dummy(eflag,vflag);
+    }
+
+    if (force->newton) comm->reverse_comm();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::command(int narg, char **arg)
+{
+    MPI_Comm_rank(world,&me);
+
+    if (domain->box_exist == 0)
+        error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
+    if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
+
+    lmp->init();
+
+    // orthogonal vs triclinic simulation box
+
+    triclinic = domain->triclinic;
+
+    if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
+    else pair_compute_flag = 0;
+    if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
+    else kspace_compute_flag = 0;
+
+    // group and style
+
+    igroup = group->find(arg[0]);
+    if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
+    groupbit = group->bitmask[igroup];
+    update->setupflag = 1;
+
+    int style = -1;
+    if (strcmp(arg[1],"regular") == 0) style = REGULAR;
+    else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO;
+    else error->all(FLERR,"Illegal Dynamical Matrix command");
+
+    // set option defaults
+
+    binaryflag = 0;
+    scaleflag = 0;
+    compressed = 0;
+    file_flag = 0;
+    file_opened = 0;
+    conversion = 1;
+
+    // read options from end of input line
+    if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
+    else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK
+    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
+    del = force->numeric(FLERR, arg[2]);
+
+    // move atoms by 3-vector or specified variable(s)
+
+    if (style == REGULAR) {
+        setup();
+        calculateMatrix();
+    }
+
+    if (style == BALLISTICO) {
+        setup();
+        convert_units(update->unit_style);
+        conversion = conv_energy/conv_distance/conv_distance;
+        calculateMatrix();
+    }
+
+    Finish finish(lmp);
+    finish.end(1);
+}
+
+/* ----------------------------------------------------------------------
+   parse optional parameters
+------------------------------------------------------------------------- */
+
+void ThirdOrder::options(int narg, char **arg)
+{
+    if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
+    int iarg = 0;
+    const char *filename = "third_order.txt";
+    std::stringstream fss;
+
+    while (iarg < narg) {
+        if (strcmp(arg[iarg],"file") == 0) {
+            if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            fss << arg[iarg + 1] << me;
+            filename = fss.str().c_str();
+            file_flag = 1;
+            iarg += 2;
+        }
+        else if (strcmp(arg[iarg],"binary") == 0) {
+            if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            if (strcmp(arg[iarg+1],"gzip") == 0) {
+                compressed = 1;
+            }
+            else if (strcmp(arg[iarg+1],"yes") == 0) {
+                binaryflag = 1;
+            }
+            iarg += 2;
+        } else error->all(FLERR,"Illegal dynamical_matrix command");
+    }
+    if (file_flag == 1) {
+        openfile(filename);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   generic opening of a file
+   ASCII or binary or gzipped
+   some derived classes override this function
+------------------------------------------------------------------------- */
+
+void ThirdOrder::openfile(const char* filename)
+{
+    // if file already opened, return
+    if (file_opened) return;
+
+    if (compressed) {
+#ifdef LAMMPS_GZIP
+        char gzip[128];
+    sprintf(gzip,"gzip -6 > %s",filename);
+#ifdef _WIN32
+    fp = _popen(gzip,"wb");
+#else
+    fp = popen(gzip,"w");
+#endif
+#else
+        error->one(FLERR,"Cannot open gzipped file");
+#endif
+    } else if (binaryflag) {
+        fp = fopen(filename,"wb");
+    } else {
+        fp = fopen(filename,"w");
+    }
+
+    if (fp == NULL) error->one(FLERR,"Cannot open dump file");
+
+    file_opened = 1;
+}
+
+/* ----------------------------------------------------------------------
+   create dynamical matrix
+------------------------------------------------------------------------- */
+
+void ThirdOrder::calculateMatrix()
+{
+    int local_idx; // local index
+    int local_jdx; // second local index
+    int local_kdx; // third local index
+    int natoms = atom->natoms;
+    int *mask = atom->mask;
+    double **f = atom->f;
+
+    energy_force(0);
+
+    if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n");
+
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if (local_idx >= 0 && mask[local_idx] && groupbit){
+            for (int alpha=0; alpha<3; alpha++){
+                displace_atom(local_idx, alpha, 1);
+                for (int j=1; j<=natoms; j++){
+                    local_jdx = atom->map(j);
+                    if (local_jdx >= 0&& mask[local_jdx] && groupbit){
+                        for (int beta=0; beta<3; beta++){
+                        }
+                    }
+                }
+                displace_atom(local_idx,alpha,-2);
+                for (int j=1; j<=natoms; j++){
+                    local_jdx = atom->map(j);
+                    if (local_jdx >= 0 && mask[local_jdx] && groupbit){
+                        for (int beta=0; beta<3; beta++){
+
+                        }
+                    }
+                }
+                displace_atom(local_idx,alpha,1);
+            }
+        }
+    }
+
+    //for (int proc1=0; proc1 < comm->nprocs; proc1++) {
+    //    plocal1 = atom->nlocal;  // 1 proc nlocal = 8
+    //    MPI_Bcast(&plocal1, 1, MPI_INT, proc1, MPI_COMM_WORLD); // plocal1 = 8
+    //    for (int i = 0; i < plocal1; i++) {
+    //        if (me==proc1 & mask[i] & groupbit)
+	//	group_flag_1 = 1;
+    //        MPI_Bcast(&group_flag_1, 1, MPI_INT, proc1, MPI_COMM_WORLD);
+    //        if (group_flag_1) {
+    //            if (me == proc1) id1 = aid[i];
+    //            MPI_Bcast(&id1, 1, MPI_INT, proc1, MPI_COMM_WORLD);
+    //            for (int alpha = 0; alpha < 3; alpha++) {
+    //                for (int proc2 = 0; proc2 < comm->nprocs; proc2++) {
+    //                    plocal2 = atom->nlocal;
+    //                    MPI_Bcast(&plocal2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
+    //                    for (int j = 0; j < plocal2; j++) {
+    //                        if (me==proc2 & mask[j] & groupbit)
+	//			group_flag_2 = 1;
+    //                        MPI_Bcast(&group_flag_2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
+    //                        if (mask[j] & groupbit) {
+    //                            if (me == proc2) id2 = aid[j];
+    //                            MPI_Bcast(&id2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
+    //                            for (int beta = 0; beta < 3; beta++) {
+//
+    //                                if (me == proc1) x[i][alpha] += del;
+//
+    //                                if (me == proc2) x[j][beta] += del;
+    //                                energy_force(0);
+////
+    //                                for (int gamma = 0; gamma < 3; gamma++) {
+    //                                    for (int k = 0; k < nlocal; k++)
+    //                                        if (mask[k] & groupbit) {
+    //                                            first_derv[k*3+gamma] = f[k][gamma];
+    //                                        }
+    //                                }
+//
+    //                                if (me == proc2) x[j][beta] -= 2 * del;
+    //                                energy_force(0);
+////
+    //                                for (int gamma = 0; gamma < 3; gamma++) {
+    //                                    for (int k = 0; k < nlocal; k++)
+    //                                        if (mask[k] & groupbit) {
+    //                                            first_derv[k*3+gamma] -= f[k][gamma];
+    //                                        }
+    //                                }
+//
+    //                                if (me == proc2) x[j][beta] += 2 * del;
+//
+    //                                if (me == proc1) x[i][alpha] -= 2 * del;
+//
+    //                                energy_force(0);
+////
+    //                                for (int gamma = 0; gamma < 3; gamma++) {
+    //                                    for (int k = 0; k < nlocal; k++)
+    //                                        if (mask[k] & groupbit) {
+    //                                            first_derv[k*3+gamma] -= f[k][gamma];
+    //                                        }
+    //                                }
+////
+    //                                if (me == proc2) x[j][beta] -= 2 * del;
+    //                                energy_force(0);
+////
+    //                                for (int k = 0; k < nlocal; k++)
+    //                                    if (mask[k] & groupbit) {
+    //                                        for (int gamma = 0; gamma < 3; gamma++) {
+    //                                            first_derv[k*3+gamma] += f[k][gamma];
+    //                                            first_derv[k*3+gamma] /= -4*del*del;
+    //                                        }
+    //                                        double norm = pow(first_derv[k*3], 2)
+    //                                                      + pow(first_derv[k*3+1], 2)
+    //                                                      + pow(first_derv[k+3+2], 2);
+    //                                        if (fp && norm > 1.0e-16)
+    //                                            fprintf(fp,
+    //                                                    "%d %d %d %d %d %7.8f %7.8f %7.8f\n",
+    //                                                    id1, alpha + 1, id2, beta + 1, aid[k],
+    //                                                    first_derv[k*3] * conversion,
+    //                                                    first_derv[k*3+1] * conversion,
+    //                                                    first_derv[k*3+2] * conversion);
+    //                                    }
+////
+    //                                if (me == proc2) x[j][beta] += del;
+//
+    //                                if (me == proc1) x[i][alpha] += del;
+    //                            }
+    //                        }
+    //                    }
+    //                }
+////
+    //            }
+    //        }
+    //    }
+    //}
+//
+
+    if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n");
+
+}
+
+/* ----------------------------------------------------------------------
+  Displace atoms
+   ---------------------------------------------------------------------- */
+
+void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
+{
+    double **x = atom->x;
+    int *sametag = atom->sametag;
+    int j = local_idx;
+
+    x[local_idx][direction] += del*magnitude;
+
+    while (sametag[j] >= 0){
+        j = sametag[j];
+        x[j][direction] += del*magnitude;
+    }
+}
+
+/* ----------------------------------------------------------------------
+   evaluate potential energy and forces
+   may migrate atoms due to reneighboring
+   return new energy, which should include nextra_global dof
+   return negative gradient stored in atom->f
+   return negative gradient for nextra_global dof in fextra
+------------------------------------------------------------------------- */
+
+void ThirdOrder::energy_force(int resetflag)
+{
+    // check for reneighboring
+    // always communicate since atoms move
+    int nflag = neighbor->decide();
+
+    if (nflag == 0) {
+        timer->stamp();
+        comm->forward_comm();
+        timer->stamp(Timer::COMM);
+    } else {
+        if (triclinic) domain->x2lamda(atom->nlocal);
+        domain->pbc();
+        if (domain->box_change) {
+            domain->reset_box();
+            comm->setup();
+            if (neighbor->style) neighbor->setup_bins();
+        }
+        timer->stamp();
+
+        comm->borders();
+        if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+        timer->stamp(Timer::COMM);
+
+        neighbor->build(1);
+        timer->stamp(Timer::NEIGH);
+    }
+
+    force_clear();
+
+    timer->stamp();
+
+    if (pair_compute_flag) {
+        force->pair->compute(eflag,vflag);
+        timer->stamp(Timer::PAIR);
+    }
+
+    if (atom->molecular) {
+        if (force->bond) force->bond->compute(eflag,vflag);
+        if (force->angle) force->angle->compute(eflag,vflag);
+        if (force->dihedral) force->dihedral->compute(eflag,vflag);
+        if (force->improper) force->improper->compute(eflag,vflag);
+        timer->stamp(Timer::BOND);
+    }
+
+    if (kspace_compute_flag) {
+        force->kspace->compute(eflag,vflag);
+        timer->stamp(Timer::KSPACE);
+    }
+
+    if (force->newton) {
+        comm->reverse_comm();
+        timer->stamp(Timer::COMM);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   clear force on own & ghost atoms
+   clear other arrays as needed
+------------------------------------------------------------------------- */
+
+void ThirdOrder::force_clear()
+{
+    if (external_force_clear) return;
+
+    // clear global force array
+    // if either newton flag is set, also include ghosts
+
+    size_t nbytes = sizeof(double) * atom->nlocal;
+    if (force->newton) nbytes += sizeof(double) * atom->nghost;
+
+    if (nbytes) {
+        memset(&atom->f[0][0],0,3*nbytes);
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::convert_units(const char *style)
+{
+    // physical constants from:
+    // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
+    // using thermochemical calorie = 4.184 J
+
+    if (strcmp(style,"lj") == 0) {
+        error->all(FLERR,"Conversion Not Set");
+        //conversion = 1; // lj -> 10 J/mol
+
+    } else if (strcmp(style,"real") == 0) {
+        conv_energy = 418.4; // kcal/mol -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"metal") == 0) {
+        conv_energy = 9648.5; // eV -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"si") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E22; // J -> 10 J/mol
+        conv_mass = 6.022E26; // kg -> g/mol
+        conv_distance = 1E-10; // meter -> angstrom
+
+    } else if (strcmp(style,"cgs") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E12; // Erg -> 10 J/mol
+        conv_mass = 6.022E23; // g -> g/mol
+        conv_distance = 1E-7; // centimeter -> angstrom
+
+    } else if (strcmp(style,"electron") == 0) {
+        conv_energy = 262550; // Hartree -> 10 J/mol
+        conv_mass = 1; // amu -> g/mol
+        conv_distance = 0.529177249; // bohr -> angstrom
+
+    } else if (strcmp(style,"micro") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
+        conv_mass = 6.022E11; // pg -> g/mol
+        conv_distance = 1E-4; // micrometer -> angstrom
+
+    } else if (strcmp(style,"nano") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
+        conv_mass = 6.022E5; // ag -> g/mol
+        conv_distance = 0.1; // angstrom -> angstrom
+
+    } else error->all(FLERR,"Units Type Conversion Not Found");
+
+}
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
new file mode 100644
index 0000000000..0bbdc21939
--- /dev/null
+++ b/src/USER-PHONON/third_order.h
@@ -0,0 +1,71 @@
+//
+// Created by charlie sievers on 7/5/18.
+//
+
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(third_order,ThirdOrder)
+
+#else
+
+#ifndef LMP_THIRD_ORDER_H
+#define LMP_THIRD_ORDER_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+    class ThirdOrder : protected Pointers {
+    public:
+        ThirdOrder(class LAMMPS *);
+        virtual ~ThirdOrder();
+        void command(int, char **);
+        void setup();
+
+    protected:
+        int eflag,vflag;            // flags for energy/virial computation
+        int external_force_clear;   // clear forces locally or externally
+
+
+        int triclinic;              // 0 if domain is orthog, 1 if triclinic
+        int pairflag;
+
+        int pair_compute_flag;            // 0 if pair->compute is skipped
+        int kspace_compute_flag;          // 0 if kspace->compute is skipped
+
+        int nvec;                   // local atomic dof = length of xvec
+
+        void energy_force(int);
+        void force_clear();
+        virtual void openfile(const char* filename);
+
+
+    private:
+        void options(int, char **);
+        void calculateMatrix();
+        void convert_units(const char *style);
+        void displace_atom(int local_idx, int direction, int magnitude);
+
+        double conversion;
+        double conv_energy;
+        double conv_distance;
+        double conv_mass;
+        double del;
+        int igroup,groupbit;
+        int scaleflag;
+        int me;
+
+        int compressed;            // 1 if dump file is written compressed, 0 no
+        int binaryflag;            // 1 if dump file is written binary, 0 no
+        int file_opened;           // 1 if openfile method has been called, 0 no
+        int file_flag;             // 1 custom file name, 0 dynmat.dat
+
+        FILE *fp;
+    };
+}
+
+
+#endif //LMP_THIRD_ORDER_H
+#endif
+

From adebe90315bfdf6190848b0cba3d55365e3f90a4 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Fri, 1 Feb 2019 21:55:29 -0800
Subject: [PATCH 252/405] Optimized Dynamical Matrix

---
 .../phonon/dynamical_matrix_command/Manual.md |   48 +
 .../phonon/dynamical_matrix_command/README.md |   21 +
 .../dynamical_matrix_command/Si.opt.tersoff   |   66 +
 .../dynamical_matrix_command/ff-silicon.lmp   |   19 +
 .../dynamical_matrix_command/in.silicon       |   89 +
 .../lmp_bank/amorphous_silicon.lmp            |  534 ++
 .../lmp_bank/silicon_216.lmp                  |  238 +
 .../lmp_bank/silicon_512.lmp                  |  534 ++
 .../lmp_bank/silicon_8.lmp                    |   29 +
 .../results/dynmat.dat                        |  192 +
 .../results/out.silicon                       |   58 +
 .../silicon_input_file.lmp                    |   29 +
 .../USER/phonon/third_order_command/Manual.md |   48 +
 .../USER/phonon/third_order_command/README.md |   25 +
 .../phonon/third_order_command/Si.opt.tersoff |   66 +
 .../phonon/third_order_command/combine.sh     |   17 +
 .../phonon/third_order_command/ff-silicon.lmp |   19 +
 .../phonon/third_order_command/in.silicon     |   84 +
 .../lmp_bank/silicon_216.lmp                  |  238 +
 .../lmp_bank/silicon_512.lmp                  |  534 ++
 .../lmp_bank/silicon_8.lmp                    |   29 +
 .../third_order_command/results/out.silicon   |   58 +
 .../third_order_command/results/third_order   | 4608 +++++++++++++++++
 .../silicon_input_file.lmp                    |   29 +
 src/USER-PHONON/dynamical_matrix.cpp          |   58 +-
 25 files changed, 7642 insertions(+), 28 deletions(-)
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/Manual.md
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/README.md
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/in.silicon
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/results/out.silicon
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp
 create mode 100755 examples/USER/phonon/third_order_command/Manual.md
 create mode 100755 examples/USER/phonon/third_order_command/README.md
 create mode 100755 examples/USER/phonon/third_order_command/Si.opt.tersoff
 create mode 100755 examples/USER/phonon/third_order_command/combine.sh
 create mode 100755 examples/USER/phonon/third_order_command/ff-silicon.lmp
 create mode 100755 examples/USER/phonon/third_order_command/in.silicon
 create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp
 create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp
 create mode 100755 examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp
 create mode 100755 examples/USER/phonon/third_order_command/results/out.silicon
 create mode 100755 examples/USER/phonon/third_order_command/results/third_order
 create mode 100755 examples/USER/phonon/third_order_command/silicon_input_file.lmp

diff --git a/examples/USER/phonon/dynamical_matrix_command/Manual.md b/examples/USER/phonon/dynamical_matrix_command/Manual.md
new file mode 100755
index 0000000000..c361f80325
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/Manual.md
@@ -0,0 +1,48 @@
+# dynamical_matrix command
+
+## Syntax
+
+```
+dynamical_matrix group-ID style args keyword value ...
+```
+
+* group-ID = ID of group of atoms to displace
+* style = *regular* or *eskm*
+```
+*regular* args = gamma
+  gamma = finite difference displacement length
+*eskm* args = gamma
+  gamma = finite difference displacement length
+```
+* zero or more keyword/value pairs may be appended
+* keyword = *file* or *binary*
+```
+*file* value = output_file
+  output_file = name of file to dump the dynamical matrix into
+*binary* values = *yes* or *no* or *gzip*
+```
+
+## Examples
+
+```
+dynamical_matrix 1 regular 0.000001
+dynamical_matrix 1 eskm 0.000001
+dynamical_matrix 3 regular 0.00004 file dynmat.dat
+dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes
+```
+
+## Description
+
+Calculate the dynamical matrix of the selected group.
+
+## Restrictions
+
+None
+
+## Related commands
+
+None
+
+## Default
+
+The option defaults are file = "dynmat.dyn", binary = no  
diff --git a/examples/USER/phonon/dynamical_matrix_command/README.md b/examples/USER/phonon/dynamical_matrix_command/README.md
new file mode 100755
index 0000000000..8981c1e63a
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/README.md
@@ -0,0 +1,21 @@
+# LAMMPS LATTICE DYNAMICS COMMANDS
+
+## DYNAMICAL MATRIX CALCULATOR
+
+This directory contains the ingredients to calculate a dynamical matrix.  
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+```
+
+To test out a different silicon example:
+```
+LMP_FILE=amorphous_silicon.lmp
+cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+```
+
+## Requires: MANYBODY and MOLECULE packages
diff --git a/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff b/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff
new file mode 100755
index 0000000000..3bc19f0581
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff
@@ -0,0 +1,66 @@
+# Tersoff parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+#   other quantities are unitless
+
+# Aidan Thompson (athomps at sandia.gov) takes full blame for this
+# file.  It specifies various potentials published by J. Tersoff for
+# silicon, carbon and germanium. Since Tersoff published several
+# different silicon potentials, I refer to them using atom types
+# Si(B), Si(C) and Si(D). The last two are almost almost identical but
+# refer to two different publications. These names should be used in
+# the LAMMPS command when the file is invoked. For example:
+# pair_coeff * * SiCGe.tersoff Si(B).  The Si(D), C and Ge potentials
+# can be used pure silicon, pure carbon, pure germanium, binary SiC,
+# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
+# generate an error if this file is used with any combination
+# involving C and Ge, since there are no entries for the GeC
+# interactions (Tersoff did not publish parameters for this
+# cross-interaction.)
+
+# format of a single entry (one or more lines):
+#   element 1, element 2, element 3, 
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+
+# The original Tersoff potential for Silicon, Si(B)
+# J. Tersoff, PRB, 37, 6991 (1988) 
+
+Si(B)  Si(B)   Si(B)  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
+             0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7
+
+# The later Tersoff potential for Silicon, Si(C)
+# J. Tersoff, PRB, 38, 9902 (1988) 
+
+Si(C)  Si(C)   Si(C)  3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
+             1.0999e-6  1.7322  471.18  2.85  0.15  2.4799  1830.8
+
+# The later Tersoff potential for Carbon, Silicon, and Germanium
+# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
+# The Si and C parameters are very close to those in SiC.tersoff
+
+C      C       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  2.2119  346.74    1.95    0.15   3.4879  1393.6
+Si(D)  Si(D)   Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.7322  471.18    2.85    0.15   2.4799  1830.8
+Ge     Ge      Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.7047  419.23    2.95    0.15   2.4451  1769.0
+
+C      Si(D)   Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
+C      Si(D)   C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       1.95    0.15   0.0     0.0
+C      C       Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
+
+Si(D)  C       C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
+Si(D)  Si(D)   C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
+Si(D)  C       Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
+ 
+Si(D)  Ge      Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
+Si(D)  Si(D)   Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
+Si(D)  Ge      Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
+ 
+Ge     Si(D)   Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
+Ge     Si(D)   Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.95    0.15   0.0     0.0
+Ge     Ge      Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
+
+# Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) 
+#   element 1, element 2, element 3, 
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+C(O)    C(O)   C(O)     3.0 1.0 0.0 3.8049e4 4.3484 -0.930 0.72751 1.5724e-7  2.2119  430.0    1.95    0.15   3.4879  1393.6
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp
new file mode 100755
index 0000000000..f3b895f168
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp
@@ -0,0 +1,19 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Si equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Si}     28.08550 
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      tersoff
+pair_coeff      * *  Si.opt.tersoff Si(D)
diff --git a/examples/USER/phonon/dynamical_matrix_command/in.silicon b/examples/USER/phonon/dynamical_matrix_command/in.silicon
new file mode 100755
index 0000000000..cda0ee8c58
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/in.silicon
@@ -0,0 +1,89 @@
+###############################mm
+# Atom style - charge/vdw/bonded#
+#################################
+atom_style full
+
+##############################################
+#Units Metal : eV       - ps - angstrom - bar#
+#      Real  : kcal/mol - fs - angstrom - atm#
+##############################################
+units   	metal
+
+############
+#Run number#
+############
+variable run_no   equal   0             # is it a restart? 
+variable res_no   equal   ${run_no}-1   # restart file number 
+
+#######################################
+#Random Seeds and Domain Decomposition#
+#######################################
+variable iseed0 equal 2357  
+variable iseed1 equal 26488 
+variable iseed2 equal 10669 
+processors      * * *
+
+###########
+#Data File#
+###########
+variable inpfile   string   silicon_input_file.lmp
+variable resfile   string   final_restart.${res_no}
+variable ff_file   string   ff-silicon.lmp
+
+##########
+#Run Type#
+##########
+variable minimise equal    0   #Energy Minimization
+
+###############################
+#Molecular Dynamics Parameters#
+###############################
+neighbor 1 bin
+
+################################
+#Energy Minimization Parameters#
+################################
+variable mtraj    equal        1       # trajectory output frequency - all system
+variable etol     equal     1e-5       # % change in energy
+variable ftol     equal     1e-5       # max force threshold (force units)
+variable maxiter  equal    10000       # max # of iterations
+
+########################
+#3D Periodic Simulation#
+########################
+boundary 	p p p
+
+#############################
+#Reading the input structure#
+#############################
+if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
+
+#############
+#Force Field#
+#############
+include ${ff_file}
+
+######################
+#Thermodynamic Output#
+######################
+variable str_basic string 'step time pe temp press'
+
+#####################
+#Energy Minimization#
+#####################
+if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
+  print "Doing CG minimisation"
+  dump mdcd all dcd ${mtraj} min.dcd
+  dump_modify mdcd unwrap yes
+  min_style cg
+  min_modify line quadratic
+  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
+  reset_timestep 0
+  undump mdcd
+label end_minimise
+
+##################
+#Dynamical Matrix#
+##################
+dynamical_matrix all eskm 0.000001 file dynmat.dat binary no
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp
new file mode 100755
index 0000000000..036ece0279
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp
@@ -0,0 +1,534 @@
+LAMMPS description
+
+     512      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      21.848000     xlo xhi
+  0.0000000      21.848000     ylo yhi
+  0.0000000      21.848000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      6.2030000      5.5980000     12.9980000
+      2      2      1      0.0000000     21.3100000      5.6310000     21.1380000
+      3      3      1      0.0000000     19.5320000      6.1170000      3.6940000
+      4      4      1      0.0000000      4.3700000     14.0260000      0.0900000
+      5      5      1      0.0000000     10.1930000      7.4590000      2.3530000
+      6      6      1      0.0000000     17.5070000     14.1860000      3.6790000
+      7      7      1      0.0000000     11.2050000     15.9160000     15.0480000
+      8      8      1      0.0000000      8.6050000     19.8970000     21.0040000
+      9      9      1      0.0000000     15.0360000     17.5650000      1.3640000
+     10     10      1      0.0000000     12.0450000      3.3600000      7.2720000
+     11     11      1      0.0000000      7.1330000     17.4130000     18.0480000
+     12     12      1      0.0000000      8.7340000      6.3830000      3.8480000
+     13     13      1      0.0000000     13.0940000      3.2490000      3.5840000
+     14     14      1      0.0000000     11.3200000      7.2770000     20.4120000
+     15     15      1      0.0000000     19.7770000      8.9110000      0.3000000
+     16     16      1      0.0000000     11.9710000     20.8500000      1.5140000
+     17     17      1      0.0000000     10.4480000     10.3650000     15.4040000
+     18     18      1      0.0000000      9.2060000      9.4670000     10.2240000
+     19     19      1      0.0000000      8.4360000     13.6240000     17.6570000
+     20     20      1      0.0000000     18.2020000     21.1230000      0.1380000
+     21     21      1      0.0000000      3.2970000     19.5740000     14.7410000
+     22     22      1      0.0000000     12.5330000     17.3580000      7.5960000
+     23     23      1      0.0000000      1.4040000     18.1060000      3.1510000
+     24     24      1      0.0000000     17.7440000     13.1530000     16.7940000
+     25     25      1      0.0000000     12.1070000     12.6630000     18.0340000
+     26     26      1      0.0000000      8.7270000     17.1140000     10.4200000
+     27     27      1      0.0000000     13.2330000     16.0380000     13.9210000
+     28     28      1      0.0000000     15.2360000     14.8650000      7.0150000
+     29     29      1      0.0000000      5.5190000     20.8660000     19.9260000
+     30     30      1      0.0000000     16.5810000      9.7460000     15.1710000
+     31     31      1      0.0000000      2.0500000     13.8550000     21.8010000
+     32     32      1      0.0000000     21.2670000     20.8970000     13.6740000
+     33     33      1      0.0000000      9.6900000      6.7650000      0.1950000
+     34     34      1      0.0000000     11.2570000     13.2440000      2.8190000
+     35     35      1      0.0000000     10.7810000     12.7310000     12.1920000
+     36     36      1      0.0000000     16.2630000      7.4100000      1.5360000
+     37     37      1      0.0000000     19.6100000     18.1440000     19.6830000
+     38     38      1      0.0000000      8.1790000      0.1200000     10.1620000
+     39     39      1      0.0000000     17.0520000     20.4210000     15.0450000
+     40     40      1      0.0000000     12.3690000     12.6710000      4.8320000
+     41     41      1      0.0000000      7.8300000     16.6790000     14.2470000
+     42     42      1      0.0000000      1.6790000      9.9500000      1.2660000
+     43     43      1      0.0000000     16.6160000     14.6580000     13.2790000
+     44     44      1      0.0000000     13.7430000     11.9730000     21.5360000
+     45     45      1      0.0000000      5.2590000     15.1850000      9.5720000
+     46     46      1      0.0000000     20.5980000     14.7930000     20.4140000
+     47     47      1      0.0000000      1.5640000     16.8080000     13.0450000
+     48     48      1      0.0000000     21.3670000     11.4610000     20.6420000
+     49     49      1      0.0000000     14.5890000      5.9510000      7.1950000
+     50     50      1      0.0000000      1.0870000     13.5410000     11.3300000
+     51     51      1      0.0000000      6.2040000      4.8970000     16.9420000
+     52     52      1      0.0000000      0.4800000      4.1450000      0.8710000
+     53     53      1      0.0000000      2.0120000      5.7530000      1.8950000
+     54     54      1      0.0000000      9.8460000     19.1320000      7.3060000
+     55     55      1      0.0000000     18.3760000     21.3430000      4.0940000
+     56     56      1      0.0000000      5.2900000      6.5400000      5.3620000
+     57     57      1      0.0000000      1.4110000      6.5750000      4.0580000
+     58     58      1      0.0000000     16.1600000     15.1390000     11.0380000
+     59     59      1      0.0000000     21.0670000     18.3830000      8.6900000
+     60     60      1      0.0000000     18.0250000     17.7750000      1.4340000
+     61     61      1      0.0000000     19.0570000     16.2190000      6.6410000
+     62     62      1      0.0000000      5.1170000     16.5510000     11.5540000
+     63     63      1      0.0000000     14.4810000      7.8720000     12.6320000
+     64     64      1      0.0000000     11.7990000     10.9690000     13.5430000
+     65     65      1      0.0000000     11.2980000     18.5410000      1.5740000
+     66     66      1      0.0000000     16.1280000     19.0390000     19.6440000
+     67     67      1      0.0000000      6.0950000      7.0580000      9.6530000
+     68     68      1      0.0000000      5.3890000     20.2540000     10.7060000
+     69     69      1      0.0000000     17.9160000     18.9070000     21.1540000
+     70     70      1      0.0000000     13.0780000      2.1790000     17.4030000
+     71     71      1      0.0000000      8.0450000     14.3440000     14.0640000
+     72     72      1      0.0000000     14.4380000      6.8780000     14.6950000
+     73     73      1      0.0000000      0.4570000     21.6180000      8.3670000
+     74     74      1      0.0000000      6.4350000     16.9720000     21.7330000
+     75     75      1      0.0000000      8.0530000      4.0310000     20.1860000
+     76     76      1      0.0000000      6.8130000     19.7870000     12.5790000
+     77     77      1      0.0000000     19.0490000     10.8480000      6.0760000
+     78     78      1      0.0000000      2.2540000      7.7370000      0.5320000
+     79     79      1      0.0000000     16.3920000      9.0880000      3.1430000
+     80     80      1      0.0000000      2.3620000      2.5500000      7.5690000
+     81     81      1      0.0000000     16.4560000     18.5670000      3.1120000
+     82     82      1      0.0000000      8.9560000     21.0830000     12.3020000
+     83     83      1      0.0000000     20.5540000      8.9280000      5.9480000
+     84     84      1      0.0000000     13.5930000      8.4890000     16.2370000
+     85     85      1      0.0000000      9.5270000     18.0720000      3.0190000
+     86     86      1      0.0000000     11.3690000     15.3870000      7.1310000
+     87     87      1      0.0000000      8.3670000     13.3960000     11.8610000
+     88     88      1      0.0000000     14.6370000     11.4110000     11.4870000
+     89     89      1      0.0000000      8.4720000     16.0650000      2.4300000
+     90     90      1      0.0000000      8.2360000      5.2200000     18.1710000
+     91     91      1      0.0000000     11.0620000      2.8760000      0.4170000
+     92     92      1      0.0000000     14.0830000      1.3550000     14.0190000
+     93     93      1      0.0000000     20.5600000      4.1900000     19.4660000
+     94     94      1      0.0000000      4.6340000     13.0980000     10.3670000
+     95     95      1      0.0000000     19.9860000     15.5670000     11.7860000
+     96     96      1      0.0000000     21.5070000      4.1860000     14.8350000
+     97     97      1      0.0000000      3.3000000     11.2060000      2.5350000
+     98     98      1      0.0000000     19.2680000     21.0240000     10.9110000
+     99     99      1      0.0000000     12.2370000     19.4650000     19.9000000
+    100    100      1      0.0000000      8.3790000      9.6670000     14.5440000
+    101    101      1      0.0000000      5.4520000     19.1660000      5.6940000
+    102    102      1      0.0000000     15.8720000     15.4140000      0.3070000
+    103    103      1      0.0000000      6.9830000     19.1480000      0.5830000
+    104    104      1      0.0000000      7.9760000     18.3420000      8.5250000
+    105    105      1      0.0000000     13.9710000      6.7570000      1.1860000
+    106    106      1      0.0000000     18.7050000      7.2110000      9.2350000
+    107    107      1      0.0000000      3.2430000     13.6330000     12.1990000
+    108    108      1      0.0000000      1.9830000     10.8340000      5.4640000
+    109    109      1      0.0000000     16.5770000      5.0400000     11.4490000
+    110    110      1      0.0000000      9.5130000      6.2390000     14.3030000
+    111    111      1      0.0000000     14.1990000      4.0910000     16.7750000
+    112    112      1      0.0000000      8.0160000      3.5600000      2.0280000
+    113    113      1      0.0000000      7.9650000     12.1700000      7.8050000
+    114    114      1      0.0000000      0.3770000      0.0320000     15.5780000
+    115    115      1      0.0000000     19.0860000     17.5690000     12.6230000
+    116    116      1      0.0000000     17.2970000     16.8030000     13.9660000
+    117    117      1      0.0000000      6.7180000     10.5880000     19.5790000
+    118    118      1      0.0000000     21.3930000     21.2940000      6.2410000
+    119    119      1      0.0000000     16.0260000     18.7640000     13.6100000
+    120    120      1      0.0000000      3.1880000      2.1990000     18.5690000
+    121    121      1      0.0000000     20.7860000     13.7840000      4.4870000
+    122    122      1      0.0000000     18.3540000     11.7960000     11.0710000
+    123    123      1      0.0000000     19.3210000      0.4960000      5.9630000
+    124    124      1      0.0000000      3.7260000     13.4120000     18.4840000
+    125    125      1      0.0000000      4.4280000      4.9270000     18.4730000
+    126    126      1      0.0000000      2.7040000     21.7660000     15.2940000
+    127    127      1      0.0000000      9.3640000     14.3230000      3.7130000
+    128    128      1      0.0000000     20.5800000      3.3360000      7.9310000
+    129    129      1      0.0000000      2.4060000      4.1320000     17.3120000
+    130    130      1      0.0000000      0.9210000      2.6080000     11.0930000
+    131    131      1      0.0000000     13.7900000      9.5610000      8.2490000
+    132    132      1      0.0000000      5.5210000      8.6760000      2.5590000
+    133    133      1      0.0000000     11.1320000     11.1160000      6.1310000
+    134    134      1      0.0000000      1.6180000      6.5650000     10.7690000
+    135    135      1      0.0000000     21.0480000     17.3880000      3.1250000
+    136    136      1      0.0000000      2.5950000     13.3430000      3.3870000
+    137    137      1      0.0000000      1.8600000      4.7830000     14.1190000
+    138    138      1      0.0000000      1.2420000     12.9340000      9.0760000
+    139    139      1      0.0000000      2.2650000      8.2300000      7.4350000
+    140    140      1      0.0000000     10.9360000     17.8140000     10.9520000
+    141    141      1      0.0000000     10.3160000     13.8030000     14.5060000
+    142    142      1      0.0000000     11.0500000      2.5760000     12.8090000
+    143    143      1      0.0000000     18.3430000     15.3950000     10.0190000
+    144    144      1      0.0000000      8.2990000      0.3320000      5.4980000
+    145    145      1      0.0000000     17.9730000      3.4330000     17.4260000
+    146    146      1      0.0000000      0.8080000      7.5530000     20.4740000
+    147    147      1      0.0000000     20.6320000     14.4730000      6.7080000
+    148    148      1      0.0000000     19.3400000      2.8450000      5.9340000
+    149    149      1      0.0000000      5.2100000      0.9290000      6.2580000
+    150    150      1      0.0000000      8.6370000      4.0920000      9.2870000
+    151    151      1      0.0000000     16.5730000      2.0050000      1.7720000
+    152    152      1      0.0000000     14.6570000     14.1440000     14.4910000
+    153    153      1      0.0000000     11.1610000      6.0610000     15.8870000
+    154    154      1      0.0000000      3.8100000      4.2040000      2.1350000
+    155    155      1      0.0000000     18.6920000     11.8180000     18.5170000
+    156    156      1      0.0000000     20.4240000     10.6340000     10.7960000
+    157    157      1      0.0000000      8.9050000      9.9220000     20.2310000
+    158    158      1      0.0000000      7.7940000     19.5410000      2.7410000
+    159    159      1      0.0000000      2.7600000     18.2100000      9.0140000
+    160    160      1      0.0000000     11.7480000      5.0280000      4.3170000
+    161    161      1      0.0000000     20.6470000      3.0010000      2.1470000
+    162    162      1      0.0000000      6.5680000     11.9510000     11.1410000
+    163    163      1      0.0000000     18.0300000      5.6700000     13.1650000
+    164    164      1      0.0000000     15.8950000     17.4810000     17.7940000
+    165    165      1      0.0000000      0.6840000     12.2180000      4.0930000
+    166    166      1      0.0000000      0.9170000      0.0080000      0.9710000
+    167    167      1      0.0000000      1.5850000     18.4470000     16.1470000
+    168    168      1      0.0000000     13.1970000      2.0830000      5.6040000
+    169    169      1      0.0000000     13.4220000      1.6690000     19.6280000
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+    458    458      1      0.0000000      9.3110000      4.4320000      0.2320000
+    459    459      1      0.0000000      7.2900000     10.5480000      9.3640000
+    460    460      1      0.0000000      3.1990000     11.3340000     19.5640000
+    461    461      1      0.0000000     18.7960000     19.0310000     15.8960000
+    462    462      1      0.0000000     16.4530000     21.1730000     18.6370000
+    463    463      1      0.0000000     19.0360000      1.4790000     16.6070000
+    464    464      1      0.0000000     15.1190000      6.7220000      5.0610000
+    465    465      1      0.0000000     14.6980000      6.3460000     10.8900000
+    466    466      1      0.0000000      9.5270000     15.6660000      5.6890000
+    467    467      1      0.0000000      9.8670000      0.7250000     18.4290000
+    468    468      1      0.0000000      3.5070000     11.8220000     15.5670000
+    469    469      1      0.0000000      5.2170000      0.8530000      1.6550000
+    470    470      1      0.0000000     14.2830000     11.9310000     17.5860000
+    471    471      1      0.0000000     21.4650000     11.2840000      8.7140000
+    472    472      1      0.0000000      0.2700000     13.5140000     17.1240000
+    473    473      1      0.0000000      8.7330000     20.7300000     17.4130000
+    474    474      1      0.0000000      7.4140000     12.9760000      3.8660000
+    475    475      1      0.0000000      8.5520000      8.7210000     12.3480000
+    476    476      1      0.0000000      7.4770000      9.7280000      1.7090000
+    477    477      1      0.0000000     16.9200000     14.6800000     20.0740000
+    478    478      1      0.0000000      6.5920000     20.9910000      6.6400000
+    479    479      1      0.0000000     18.3870000      7.4290000     18.2380000
+    480    480      1      0.0000000     21.2320000     15.1360000      2.5810000
+    481    481      1      0.0000000     16.7390000      8.6780000     21.4380000
+    482    482      1      0.0000000     18.2260000      6.2380000      5.6140000
+    483    483      1      0.0000000     12.7550000      3.5820000     20.8720000
+    484    484      1      0.0000000     14.8870000      9.0010000     20.0300000
+    485    485      1      0.0000000      6.1970000     16.3000000      3.0880000
+    486    486      1      0.0000000      6.9450000     13.1810000     15.8140000
+    487    487      1      0.0000000     20.1770000     18.7700000      1.5020000
+    488    488      1      0.0000000     19.8750000     14.4220000      0.7710000
+    489    489      1      0.0000000     13.0770000      5.0280000     14.9330000
+    490    490      1      0.0000000     10.9540000      0.5380000      0.0170000
+    491    491      1      0.0000000      0.3310000      3.0520000     18.1720000
+    492    492      1      0.0000000      8.8200000     14.8310000     10.0110000
+    493    493      1      0.0000000      6.9570000     20.3870000      8.9230000
+    494    494      1      0.0000000     21.4900000      6.8560000     12.0490000
+    495    495      1      0.0000000      8.1550000     13.1990000     21.7210000
+    496    496      1      0.0000000      2.1970000      4.5290000     11.8290000
+    497    497      1      0.0000000     14.2880000      5.5560000     18.5960000
+    498    498      1      0.0000000     15.0910000     15.4110000     18.5470000
+    499    499      1      0.0000000     18.9760000     15.1930000     16.8970000
+    500    500      1      0.0000000     19.4100000      5.3490000     17.7540000
+    501    501      1      0.0000000      0.5430000      8.3990000     13.7700000
+    502    502      1      0.0000000     18.0770000     19.1690000      4.8770000
+    503    503      1      0.0000000      3.3760000     17.8650000     19.2940000
+    504    504      1      0.0000000     16.3760000      0.5870000      3.6340000
+    505    505      1      0.0000000     10.4990000     18.5190000     21.1770000
+    506    506      1      0.0000000     15.7320000     12.7570000      3.0200000
+    507    507      1      0.0000000     16.9190000      8.1780000      5.2430000
+    508    508      1      0.0000000      6.9450000      7.4210000      6.8040000
+    509    509      1      0.0000000     11.6120000     21.2610000     15.3620000
+    510    510      1      0.0000000     18.0500000      0.6840000     14.5470000
+    511    511      1      0.0000000     20.4340000      4.0240000      4.2040000
+    512    512      1      0.0000000     18.0190000     10.7210000      0.2160000
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp
new file mode 100755
index 0000000000..893d75e69b
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp
@@ -0,0 +1,238 @@
+LAMMPS description
+
+     216      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      16.293000     xlo xhi
+  0.0000000      16.293000     ylo yhi
+  0.0000000      16.293000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      0.0000000      2.7160000      2.7160000
+      3      3      1      0.0000000      2.7160000      2.7160000      0.0000000
+      4      4      1      0.0000000      2.7160000      0.0000000      2.7160000
+      5      5      1      0.0000000      4.0730000      1.3580000      4.0730000
+      6      6      1      0.0000000      1.3580000      1.3580000      1.3580000
+      7      7      1      0.0000000      1.3580000      4.0730000      4.0730000
+      8      8      1      0.0000000      4.0730000      4.0730000      1.3580000
+      9      9      1      0.0000000      0.0000000      0.0000000      5.4310000
+     10     10      1      0.0000000      0.0000000      2.7160000      8.1460000
+     11     11      1      0.0000000      2.7160000      2.7160000      5.4310000
+     12     12      1      0.0000000      2.7160000      0.0000000      8.1460000
+     13     13      1      0.0000000      4.0730000      1.3580000      9.5040000
+     14     14      1      0.0000000      1.3580000      1.3580000      6.7890000
+     15     15      1      0.0000000      1.3580000      4.0730000      9.5040000
+     16     16      1      0.0000000      4.0730000      4.0730000      6.7890000
+     17     17      1      0.0000000      0.0000000      0.0000000     10.8620000
+     18     18      1      0.0000000      0.0000000      2.7160000     13.5780000
+     19     19      1      0.0000000      2.7160000      2.7160000     10.8620000
+     20     20      1      0.0000000      2.7160000      0.0000000     13.5780000
+     21     21      1      0.0000000      4.0730000      1.3580000     14.9350000
+     22     22      1      0.0000000      1.3580000      1.3580000     12.2200000
+     23     23      1      0.0000000      1.3580000      4.0730000     14.9350000
+     24     24      1      0.0000000      4.0730000      4.0730000     12.2200000
+     25     25      1      0.0000000      0.0000000      5.4310000      0.0000000
+     26     26      1      0.0000000      0.0000000      8.1460000      2.7160000
+     27     27      1      0.0000000      2.7160000      8.1460000      0.0000000
+     28     28      1      0.0000000      2.7160000      5.4310000      2.7160000
+     29     29      1      0.0000000      4.0730000      6.7890000      4.0730000
+     30     30      1      0.0000000      1.3580000      6.7890000      1.3580000
+     31     31      1      0.0000000      1.3580000      9.5040000      4.0730000
+     32     32      1      0.0000000      4.0730000      9.5040000      1.3580000
+     33     33      1      0.0000000      0.0000000      5.4310000      5.4310000
+     34     34      1      0.0000000      0.0000000      8.1460000      8.1460000
+     35     35      1      0.0000000      2.7160000      8.1460000      5.4310000
+     36     36      1      0.0000000      2.7160000      5.4310000      8.1460000
+     37     37      1      0.0000000      4.0730000      6.7890000      9.5040000
+     38     38      1      0.0000000      1.3580000      6.7890000      6.7890000
+     39     39      1      0.0000000      1.3580000      9.5040000      9.5040000
+     40     40      1      0.0000000      4.0730000      9.5040000      6.7890000
+     41     41      1      0.0000000      0.0000000      5.4310000     10.8620000
+     42     42      1      0.0000000      0.0000000      8.1460000     13.5780000
+     43     43      1      0.0000000      2.7160000      8.1460000     10.8620000
+     44     44      1      0.0000000      2.7160000      5.4310000     13.5780000
+     45     45      1      0.0000000      4.0730000      6.7890000     14.9350000
+     46     46      1      0.0000000      1.3580000      6.7890000     12.2200000
+     47     47      1      0.0000000      1.3580000      9.5040000     14.9350000
+     48     48      1      0.0000000      4.0730000      9.5040000     12.2200000
+     49     49      1      0.0000000      0.0000000     10.8620000      0.0000000
+     50     50      1      0.0000000      0.0000000     13.5780000      2.7160000
+     51     51      1      0.0000000      2.7160000     13.5780000      0.0000000
+     52     52      1      0.0000000      2.7160000     10.8620000      2.7160000
+     53     53      1      0.0000000      4.0730000     12.2200000      4.0730000
+     54     54      1      0.0000000      1.3580000     12.2200000      1.3580000
+     55     55      1      0.0000000      1.3580000     14.9350000      4.0730000
+     56     56      1      0.0000000      4.0730000     14.9350000      1.3580000
+     57     57      1      0.0000000      0.0000000     10.8620000      5.4310000
+     58     58      1      0.0000000      0.0000000     13.5780000      8.1460000
+     59     59      1      0.0000000      2.7160000     13.5780000      5.4310000
+     60     60      1      0.0000000      2.7160000     10.8620000      8.1460000
+     61     61      1      0.0000000      4.0730000     12.2200000      9.5040000
+     62     62      1      0.0000000      1.3580000     12.2200000      6.7890000
+     63     63      1      0.0000000      1.3580000     14.9350000      9.5040000
+     64     64      1      0.0000000      4.0730000     14.9350000      6.7890000
+     65     65      1      0.0000000      0.0000000     10.8620000     10.8620000
+     66     66      1      0.0000000      0.0000000     13.5780000     13.5780000
+     67     67      1      0.0000000      2.7160000     13.5780000     10.8620000
+     68     68      1      0.0000000      2.7160000     10.8620000     13.5780000
+     69     69      1      0.0000000      4.0730000     12.2200000     14.9350000
+     70     70      1      0.0000000      1.3580000     12.2200000     12.2200000
+     71     71      1      0.0000000      1.3580000     14.9350000     14.9350000
+     72     72      1      0.0000000      4.0730000     14.9350000     12.2200000
+     73     73      1      0.0000000      5.4310000      0.0000000      0.0000000
+     74     74      1      0.0000000      5.4310000      2.7160000      2.7160000
+     75     75      1      0.0000000      8.1460000      2.7160000      0.0000000
+     76     76      1      0.0000000      8.1460000      0.0000000      2.7160000
+     77     77      1      0.0000000      9.5040000      1.3580000      4.0730000
+     78     78      1      0.0000000      6.7890000      1.3580000      1.3580000
+     79     79      1      0.0000000      6.7890000      4.0730000      4.0730000
+     80     80      1      0.0000000      9.5040000      4.0730000      1.3580000
+     81     81      1      0.0000000      5.4310000      0.0000000      5.4310000
+     82     82      1      0.0000000      5.4310000      2.7160000      8.1460000
+     83     83      1      0.0000000      8.1460000      2.7160000      5.4310000
+     84     84      1      0.0000000      8.1460000      0.0000000      8.1460000
+     85     85      1      0.0000000      9.5040000      1.3580000      9.5040000
+     86     86      1      0.0000000      6.7890000      1.3580000      6.7890000
+     87     87      1      0.0000000      6.7890000      4.0730000      9.5040000
+     88     88      1      0.0000000      9.5040000      4.0730000      6.7890000
+     89     89      1      0.0000000      5.4310000      0.0000000     10.8620000
+     90     90      1      0.0000000      5.4310000      2.7160000     13.5780000
+     91     91      1      0.0000000      8.1460000      2.7160000     10.8620000
+     92     92      1      0.0000000      8.1460000      0.0000000     13.5780000
+     93     93      1      0.0000000      9.5040000      1.3580000     14.9350000
+     94     94      1      0.0000000      6.7890000      1.3580000     12.2200000
+     95     95      1      0.0000000      6.7890000      4.0730000     14.9350000
+     96     96      1      0.0000000      9.5040000      4.0730000     12.2200000
+     97     97      1      0.0000000      5.4310000      5.4310000      0.0000000
+     98     98      1      0.0000000      5.4310000      8.1460000      2.7160000
+     99     99      1      0.0000000      8.1460000      8.1460000      0.0000000
+    100    100      1      0.0000000      8.1460000      5.4310000      2.7160000
+    101    101      1      0.0000000      9.5040000      6.7890000      4.0730000
+    102    102      1      0.0000000      6.7890000      6.7890000      1.3580000
+    103    103      1      0.0000000      6.7890000      9.5040000      4.0730000
+    104    104      1      0.0000000      9.5040000      9.5040000      1.3580000
+    105    105      1      0.0000000      5.4310000      5.4310000      5.4310000
+    106    106      1      0.0000000      5.4310000      8.1460000      8.1460000
+    107    107      1      0.0000000      8.1460000      8.1460000      5.4310000
+    108    108      1      0.0000000      8.1460000      5.4310000      8.1460000
+    109    109      1      0.0000000      9.5040000      6.7890000      9.5040000
+    110    110      1      0.0000000      6.7890000      6.7890000      6.7890000
+    111    111      1      0.0000000      6.7890000      9.5040000      9.5040000
+    112    112      1      0.0000000      9.5040000      9.5040000      6.7890000
+    113    113      1      0.0000000      5.4310000      5.4310000     10.8620000
+    114    114      1      0.0000000      5.4310000      8.1460000     13.5780000
+    115    115      1      0.0000000      8.1460000      8.1460000     10.8620000
+    116    116      1      0.0000000      8.1460000      5.4310000     13.5780000
+    117    117      1      0.0000000      9.5040000      6.7890000     14.9350000
+    118    118      1      0.0000000      6.7890000      6.7890000     12.2200000
+    119    119      1      0.0000000      6.7890000      9.5040000     14.9350000
+    120    120      1      0.0000000      9.5040000      9.5040000     12.2200000
+    121    121      1      0.0000000      5.4310000     10.8620000      0.0000000
+    122    122      1      0.0000000      5.4310000     13.5780000      2.7160000
+    123    123      1      0.0000000      8.1460000     13.5780000      0.0000000
+    124    124      1      0.0000000      8.1460000     10.8620000      2.7160000
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+    137    137      1      0.0000000      5.4310000     10.8620000     10.8620000
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+    141    141      1      0.0000000      9.5040000     12.2200000     14.9350000
+    142    142      1      0.0000000      6.7890000     12.2200000     12.2200000
+    143    143      1      0.0000000      6.7890000     14.9350000     14.9350000
+    144    144      1      0.0000000      9.5040000     14.9350000     12.2200000
+    145    145      1      0.0000000     10.8620000      0.0000000      0.0000000
+    146    146      1      0.0000000     10.8620000      2.7160000      2.7160000
+    147    147      1      0.0000000     13.5780000      2.7160000      0.0000000
+    148    148      1      0.0000000     13.5780000      0.0000000      2.7160000
+    149    149      1      0.0000000     14.9350000      1.3580000      4.0730000
+    150    150      1      0.0000000     12.2200000      1.3580000      1.3580000
+    151    151      1      0.0000000     12.2200000      4.0730000      4.0730000
+    152    152      1      0.0000000     14.9350000      4.0730000      1.3580000
+    153    153      1      0.0000000     10.8620000      0.0000000      5.4310000
+    154    154      1      0.0000000     10.8620000      2.7160000      8.1460000
+    155    155      1      0.0000000     13.5780000      2.7160000      5.4310000
+    156    156      1      0.0000000     13.5780000      0.0000000      8.1460000
+    157    157      1      0.0000000     14.9350000      1.3580000      9.5040000
+    158    158      1      0.0000000     12.2200000      1.3580000      6.7890000
+    159    159      1      0.0000000     12.2200000      4.0730000      9.5040000
+    160    160      1      0.0000000     14.9350000      4.0730000      6.7890000
+    161    161      1      0.0000000     10.8620000      0.0000000     10.8620000
+    162    162      1      0.0000000     10.8620000      2.7160000     13.5780000
+    163    163      1      0.0000000     13.5780000      2.7160000     10.8620000
+    164    164      1      0.0000000     13.5780000      0.0000000     13.5780000
+    165    165      1      0.0000000     14.9350000      1.3580000     14.9350000
+    166    166      1      0.0000000     12.2200000      1.3580000     12.2200000
+    167    167      1      0.0000000     12.2200000      4.0730000     14.9350000
+    168    168      1      0.0000000     14.9350000      4.0730000     12.2200000
+    169    169      1      0.0000000     10.8620000      5.4310000      0.0000000
+    170    170      1      0.0000000     10.8620000      8.1460000      2.7160000
+    171    171      1      0.0000000     13.5780000      8.1460000      0.0000000
+    172    172      1      0.0000000     13.5780000      5.4310000      2.7160000
+    173    173      1      0.0000000     14.9350000      6.7890000      4.0730000
+    174    174      1      0.0000000     12.2200000      6.7890000      1.3580000
+    175    175      1      0.0000000     12.2200000      9.5040000      4.0730000
+    176    176      1      0.0000000     14.9350000      9.5040000      1.3580000
+    177    177      1      0.0000000     10.8620000      5.4310000      5.4310000
+    178    178      1      0.0000000     10.8620000      8.1460000      8.1460000
+    179    179      1      0.0000000     13.5780000      8.1460000      5.4310000
+    180    180      1      0.0000000     13.5780000      5.4310000      8.1460000
+    181    181      1      0.0000000     14.9350000      6.7890000      9.5040000
+    182    182      1      0.0000000     12.2200000      6.7890000      6.7890000
+    183    183      1      0.0000000     12.2200000      9.5040000      9.5040000
+    184    184      1      0.0000000     14.9350000      9.5040000      6.7890000
+    185    185      1      0.0000000     10.8620000      5.4310000     10.8620000
+    186    186      1      0.0000000     10.8620000      8.1460000     13.5780000
+    187    187      1      0.0000000     13.5780000      8.1460000     10.8620000
+    188    188      1      0.0000000     13.5780000      5.4310000     13.5780000
+    189    189      1      0.0000000     14.9350000      6.7890000     14.9350000
+    190    190      1      0.0000000     12.2200000      6.7890000     12.2200000
+    191    191      1      0.0000000     12.2200000      9.5040000     14.9350000
+    192    192      1      0.0000000     14.9350000      9.5040000     12.2200000
+    193    193      1      0.0000000     10.8620000     10.8620000      0.0000000
+    194    194      1      0.0000000     10.8620000     13.5780000      2.7160000
+    195    195      1      0.0000000     13.5780000     13.5780000      0.0000000
+    196    196      1      0.0000000     13.5780000     10.8620000      2.7160000
+    197    197      1      0.0000000     14.9350000     12.2200000      4.0730000
+    198    198      1      0.0000000     12.2200000     12.2200000      1.3580000
+    199    199      1      0.0000000     12.2200000     14.9350000      4.0730000
+    200    200      1      0.0000000     14.9350000     14.9350000      1.3580000
+    201    201      1      0.0000000     10.8620000     10.8620000      5.4310000
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+    203    203      1      0.0000000     13.5780000     13.5780000      5.4310000
+    204    204      1      0.0000000     13.5780000     10.8620000      8.1460000
+    205    205      1      0.0000000     14.9350000     12.2200000      9.5040000
+    206    206      1      0.0000000     12.2200000     12.2200000      6.7890000
+    207    207      1      0.0000000     12.2200000     14.9350000      9.5040000
+    208    208      1      0.0000000     14.9350000     14.9350000      6.7890000
+    209    209      1      0.0000000     10.8620000     10.8620000     10.8620000
+    210    210      1      0.0000000     10.8620000     13.5780000     13.5780000
+    211    211      1      0.0000000     13.5780000     13.5780000     10.8620000
+    212    212      1      0.0000000     13.5780000     10.8620000     13.5780000
+    213    213      1      0.0000000     14.9350000     12.2200000     14.9350000
+    214    214      1      0.0000000     12.2200000     12.2200000     12.2200000
+    215    215      1      0.0000000     12.2200000     14.9350000     14.9350000
+    216    216      1      0.0000000     14.9350000     14.9350000     12.2200000
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp
new file mode 100755
index 0000000000..8c1ecd30bd
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp
@@ -0,0 +1,534 @@
+LAMMPS description
+
+     512      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      21.724000     xlo xhi
+  0.0000000      21.724000     ylo yhi
+  0.0000000      21.724000     zlo zhi
+
+ Atoms
+
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diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp
new file mode 100755
index 0000000000..5066049895
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp
@@ -0,0 +1,29 @@
+LAMMPS description
+
+       8      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      5.4310000     xlo xhi
+  0.0000000      5.4310000     ylo yhi
+  0.0000000      5.4310000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
+      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
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+      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
+      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
+      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat b/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat
new file mode 100755
index 0000000000..676f897416
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat
@@ -0,0 +1,192 @@
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+-1277.34160584 -863.13224924 -862.92133483
+83.46934214 -0.23660998 -0.00000076
+-1276.15172724 861.66402917 861.66024325
+-193.17585988 -0.00634042 -0.00000031
+-1276.15172694 861.66402940 -861.66024325
+0.11071645 -193.14095243 0.00000046
+-863.24917949 -1277.48270718 862.95613831
+3.05075524 5409.83472478 -0.00000046
+-863.24918117 -1277.48270825 -862.95613923
+0.34066922 -193.17613823 0.00000046
+861.54715094 -1276.01088228 -861.62537295
+-0.09801303 83.46959035 0.00000015
+861.54713538 -1276.01088145 861.62537387
+-0.00000046 -0.00000023 83.84059068
+862.97973867 862.89766010 -1277.71823633
+-0.00000214 -0.00000053 5410.11037574
+-862.97973943 -862.89766079 -1277.71823633
+0.00000015 0.00000008 -193.17558374
+861.52691291 -861.60900269 -1276.08157198
+-0.00000015 -0.00000015 -193.17573814
+-861.52691368 861.60900261 -1276.08157243
+-1277.48271786 -863.13225450 862.89768520
+-193.14089232 0.11950085 -0.11994115
+-1277.34161255 -863.24919673 -862.97975957
+5409.83568051 3.04882517 -2.82007644
+-1277.52243110 863.24943259 863.11330990
+83.46945732 -0.16730494 0.06100319
+-1274.64156796 859.96385342 -860.17328103
+-193.17597041 0.16713331 0.02106477
+-863.24919482 -1277.34161057 862.97975774
+0.11950077 -193.14089270 0.11994160
+-863.13225473 -1277.48271839 -862.89768673
+3.04882502 5409.83568081 2.82007903
+863.24943084 -1277.52242966 -863.11330868
+0.16713324 -193.17597064 -0.02106522
+859.96385510 -1274.64156926 860.17328255
+-0.16730411 83.46945641 -0.06100350
+862.95611161 862.92132537 -1277.71824365
+0.11994725 -0.11994740 83.84083859
+-862.92132606 -862.95611207 -1277.71824548
+-2.82003936 2.82004013 5410.11000806
+862.88110509 -862.88110547 -1277.34764015
+0.06108893 0.02099703 -193.17561792
+-860.25587388 860.25587441 -1274.81548916
+-0.02099726 -0.06108878 -193.17561777
+-193.17613465 -0.23660693 0.00000015
+-1277.52241409 863.24943328 -862.88111478
+83.46934549 0.34066334 -0.00000015
+-1277.52241425 863.24943335 862.88111508
+5404.58897235 -9.71806749 0.00000015
+-1273.31333522 -858.38273960 -858.96245956
+-193.21062369 -0.11938368 0.00000000
+-1273.31333598 -858.38273967 858.96245926
+0.34066342 83.46934572 0.00000015
+863.24943335 -1277.52241402 862.88111478
+-0.23660723 -193.17613480 -0.00000046
+863.24943320 -1277.52241425 -862.88111432
+-9.71806582 5404.58897135 -0.00000183
+-858.38273891 -1273.31333552 -858.96245926
+-0.11938338 -193.21062369 0.00000000
+-858.38273937 -1273.31333598 858.96245987
+-0.00000031 -0.00000008 -193.17559595
+-863.11328229 863.11328297 -1277.34763999
+0.00000000 -0.00000015 -193.17559595
+863.11328305 -863.11328282 -1277.34763984
+0.00000122 -0.00000259 5404.30470550
+-858.80486827 -858.80486866 -1273.17865241
+-0.00000031 0.00000000 83.09905870
+858.80486827 858.80486812 -1273.17865272
+-1276.01089136 861.66402482 -861.60900483
+-193.17596134 -0.16730494 0.02099535
+-1276.15175745 861.54714988 861.52691337
+83.46947097 0.16714109 0.06108436
+-1273.31334651 -858.38273311 -858.80488185
+5404.58493608 -3.04507687 -2.81778617
+-1276.19187193 -861.66399965 861.74280750
+-193.21058304 -0.11920641 -0.12012575
+861.54714972 -1276.15175730 861.52691337
+0.16714140 83.46947120 0.06108451
+861.66402345 -1276.01089022 -861.60900330
+-0.16730487 -193.17596164 0.02099489
+-858.38273281 -1273.31334681 -858.80488063
+-3.04507603 5404.58493554 -2.81778617
+-861.66400079 -1276.19187270 861.74280887
+-0.11920511 -193.21058281 -0.12012498
+-861.62536929 861.66025668 -1276.08157121
+-0.02106026 0.06099877 -193.17561197
+861.66025752 -861.62537051 -1276.08157274
+0.06099923 -0.02106049 -193.17561227
+-858.96244980 -858.96244965 -1273.17866523
+-2.81780608 -2.81780615 5404.30474272
+861.58531232 861.58531248 -1275.71087663
+0.12013467 0.12013460 83.09915619
+83.46958166 -0.00634218 -0.00000023
+-1274.64157002 859.96383191 860.25587098
+-193.17585332 -0.09802844 0.00000023
+-1274.64157155 859.96383290 -860.25587243
+-193.21062064 -0.11939070 -0.00000008
+-1276.19189573 -861.66398638 861.58531118
+5404.58377546 3.62403097 0.00000015
+-1276.19189558 -861.66398615 -861.58531103
+-0.09802859 -193.17585355 -0.00000015
+859.96383206 -1274.64156979 -860.25587113
+-0.00634187 83.46958204 -0.00000008
+859.96383282 -1274.64157132 860.25587212
+-0.11939055 -193.21062041 0.00000000
+-861.66398576 -1276.19189528 861.58531087
+3.62402982 5404.58377698 -0.00000076
+-861.66398927 -1276.19189772 -861.58531331
+0.00000000 0.00000000 -193.17573654
+860.17327676 -860.17327637 -1274.81551212
+0.00000031 0.00000023 -193.17573676
+-860.17327615 860.17327645 -1274.81551258
+0.00000000 0.00000015 83.09907327
+861.74281299 861.74281299 -1275.71086763
+-0.00000046 -0.00000015 5404.30514861
+-861.74281406 -861.74281421 -1275.71086938
+-1276.01088968 861.66402284 861.60900330
+83.46947136 0.16714109 -0.06108436
+-1276.15175722 861.54714957 -861.52691391
+-193.17596141 -0.16730510 -0.02099527
+-1273.31334666 -858.38273281 858.80488124
+-193.21058304 -0.11920641 0.12012636
+-1276.19187285 -861.66400087 -861.74280773
+5404.58493638 -3.04507565 2.81778602
+861.54715133 -1276.15175913 -861.52691490
+-0.16730502 -193.17596118 -0.02099497
+861.66402314 -1276.01088976 861.60900383
+0.16714125 83.46947151 -0.06108497
+-858.38273296 -1273.31334681 858.80488139
+-0.11920686 -193.21058311 0.12012605
+-861.66400079 -1276.19187255 -861.74280811
+-3.04506703 5404.58493432 2.81779319
+861.62536952 -861.66025637 -1276.08157175
+-0.06099938 0.02106080 -193.17561235
+-861.66025645 861.62536929 -1276.08157213
+0.02106049 -0.06099862 -193.17561189
+858.96245049 858.96245041 -1273.17866553
+-0.12013444 -0.12013475 83.09915550
+-861.58531232 -861.58531217 -1275.71087655
+2.81780737 2.81780753 5404.30474547
diff --git a/examples/USER/phonon/dynamical_matrix_command/results/out.silicon b/examples/USER/phonon/dynamical_matrix_command/results/out.silicon
new file mode 100755
index 0000000000..9920ddac51
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/results/out.silicon
@@ -0,0 +1,58 @@
+LAMMPS (16 Jul 2018)
+Reading data file ...
+  orthogonal box = (0 0 0) to (5.431 5.431 5.431)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  8 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4
+  ghost atom cutoff = 4
+  binsize = 2, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Calculating Dynamical Matrix...
+Dynamical Matrix calculation took 0.001183 seconds
+Finished Calculating Dynamical Matrix
+Loop time of 1.22396e+06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00016781 | 0.00041345 | 0.00051464 |   0.0 |  0.00
+Bond    | 1.9255e-06 | 2.1775e-06 | 2.4787e-06 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00056143 | 0.00066602 | 0.00090865 |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.224e+06  |            |       |100.00
+
+Nlocal:    2 ave 3 max 1 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:    56 ave 57 max 55 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  32 ave 48 max 16 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 128
+Ave neighs/atom = 16
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp b/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp
new file mode 100755
index 0000000000..5066049895
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp
@@ -0,0 +1,29 @@
+LAMMPS description
+
+       8      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      5.4310000     xlo xhi
+  0.0000000      5.4310000     ylo yhi
+  0.0000000      5.4310000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
+      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
+      4      4      1      0.0000000      4.0732500      4.0732500      1.3572000
+      5      5      1      0.0000000      2.7155000      0.0000000      2.7144000
+      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
+      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
+      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/examples/USER/phonon/third_order_command/Manual.md b/examples/USER/phonon/third_order_command/Manual.md
new file mode 100755
index 0000000000..49340cb54d
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/Manual.md
@@ -0,0 +1,48 @@
+# third_order command
+
+## Syntax
+
+```
+third_order group-ID style args keyword value ...
+```
+
+* group-ID = ID of group of atoms to displace
+* style = *regular* or *ballistico*
+```
+*regular* args = gamma
+  gamma = finite difference displacement length
+*ballistico* args = gamma
+  gamma = finite difference displacement length
+```
+* zero or more keyword/value pairs may be appended
+* keyword = *file* or *binary*
+```
+*file* value = output_file
+  output_file = name of file to dump the dynamical matrix into
+*binary* values = *no* or *gzip*
+```
+
+## Examples
+
+```
+third_order 1 regular 0.000001
+third_order 1 ballistico 0.000001
+third_order 3 regular 0.00004 file third_order.dat
+third_order 5 ballistico 0.00000001 file third_order.dat binary gzip
+```
+
+## Description
+
+Calculate the finite difference third order tensor of the selected group.
+
+## Restrictions
+
+None
+
+## Related commands
+
+None
+
+## Default
+
+The option defaults are file = "third_order.dat", binary = no  
diff --git a/examples/USER/phonon/third_order_command/README.md b/examples/USER/phonon/third_order_command/README.md
new file mode 100755
index 0000000000..a9604e4575
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/README.md
@@ -0,0 +1,25 @@
+# LAMMPS LATTICE DYNAMICS COMMANDS
+
+## THIRD ORDER TENSOR CALCULATOR
+
+This directory contains the ingredients to calculate a third order tensor.  
+
+Example:
+```
+$THIRD_ORDER=third_order #tensor output file
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+combine.sh third_order
+```
+
+To test out a different silicon example:
+```
+$THIRD_ORDER=third_order
+$LMP_FILE=amorphous_silicon.lmp
+cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+bash combine.sh $THIRD_ORDER
+```
+
+## Requires: MANYBODY and MOLECULE packages
diff --git a/examples/USER/phonon/third_order_command/Si.opt.tersoff b/examples/USER/phonon/third_order_command/Si.opt.tersoff
new file mode 100755
index 0000000000..3bc19f0581
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/Si.opt.tersoff
@@ -0,0 +1,66 @@
+# Tersoff parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+#   other quantities are unitless
+
+# Aidan Thompson (athomps at sandia.gov) takes full blame for this
+# file.  It specifies various potentials published by J. Tersoff for
+# silicon, carbon and germanium. Since Tersoff published several
+# different silicon potentials, I refer to them using atom types
+# Si(B), Si(C) and Si(D). The last two are almost almost identical but
+# refer to two different publications. These names should be used in
+# the LAMMPS command when the file is invoked. For example:
+# pair_coeff * * SiCGe.tersoff Si(B).  The Si(D), C and Ge potentials
+# can be used pure silicon, pure carbon, pure germanium, binary SiC,
+# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
+# generate an error if this file is used with any combination
+# involving C and Ge, since there are no entries for the GeC
+# interactions (Tersoff did not publish parameters for this
+# cross-interaction.)
+
+# format of a single entry (one or more lines):
+#   element 1, element 2, element 3, 
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+
+# The original Tersoff potential for Silicon, Si(B)
+# J. Tersoff, PRB, 37, 6991 (1988) 
+
+Si(B)  Si(B)   Si(B)  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
+             0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7
+
+# The later Tersoff potential for Silicon, Si(C)
+# J. Tersoff, PRB, 38, 9902 (1988) 
+
+Si(C)  Si(C)   Si(C)  3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
+             1.0999e-6  1.7322  471.18  2.85  0.15  2.4799  1830.8
+
+# The later Tersoff potential for Carbon, Silicon, and Germanium
+# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
+# The Si and C parameters are very close to those in SiC.tersoff
+
+C      C       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  2.2119  346.74    1.95    0.15   3.4879  1393.6
+Si(D)  Si(D)   Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.7322  471.18    2.85    0.15   2.4799  1830.8
+Ge     Ge      Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.7047  419.23    2.95    0.15   2.4451  1769.0
+
+C      Si(D)   Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
+C      Si(D)   C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       1.95    0.15   0.0     0.0
+C      C       Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
+
+Si(D)  C       C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
+Si(D)  Si(D)   C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
+Si(D)  C       Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
+ 
+Si(D)  Ge      Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
+Si(D)  Si(D)   Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
+Si(D)  Ge      Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
+ 
+Ge     Si(D)   Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
+Ge     Si(D)   Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.95    0.15   0.0     0.0
+Ge     Ge      Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
+
+# Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) 
+#   element 1, element 2, element 3, 
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+C(O)    C(O)   C(O)     3.0 1.0 0.0 3.8049e4 4.3484 -0.930 0.72751 1.5724e-7  2.2119  430.0    1.95    0.15   3.4879  1393.6
+
diff --git a/examples/USER/phonon/third_order_command/combine.sh b/examples/USER/phonon/third_order_command/combine.sh
new file mode 100755
index 0000000000..3eca2537be
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/combine.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+
+#This script takes one argument
+#The argument is the base name for the split up tensor
+#The script then combines and sorts the tensor
+#$1 file name
+
+echo "$1"
+[ -f $1 ] && rm $1
+
+for i in $(ls ./$1*); do
+    cat $i >> temp
+    rm $i
+done
+
+sort temp | sort -s -n -k 3 | sort -s -n -k 1 > $1
+rm temp
diff --git a/examples/USER/phonon/third_order_command/ff-silicon.lmp b/examples/USER/phonon/third_order_command/ff-silicon.lmp
new file mode 100755
index 0000000000..f3b895f168
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/ff-silicon.lmp
@@ -0,0 +1,19 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Si equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Si}     28.08550 
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      tersoff
+pair_coeff      * *  Si.opt.tersoff Si(D)
diff --git a/examples/USER/phonon/third_order_command/in.silicon b/examples/USER/phonon/third_order_command/in.silicon
new file mode 100755
index 0000000000..b8a9e214c4
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/in.silicon
@@ -0,0 +1,84 @@
+###############################mm
+# Atom style - charge/vdw/bonded#
+#################################
+atom_style full
+
+##############################################
+#Units Metal : eV       - ps - angstrom - bar#
+#      Real  : kcal/mol - fs - angstrom - atm#
+##############################################
+units   	metal
+
+############
+#Run number#
+############
+variable run_no   equal   0             # is it a restart? 
+variable res_no   equal   ${run_no}-1   # restart file number 
+
+#######################################
+#Random Seeds and Domain Decomposition#
+#######################################
+variable iseed0 equal 2357  
+variable iseed1 equal 26488 
+variable iseed2 equal 10669 
+processors      * * 1
+
+###########
+#Data File#
+###########
+variable inpfile   string   silicon_input_file.lmp
+variable resfile   string   final_restart.${res_no}
+variable ff_file   string   ff-silicon.lmp
+
+##########
+#Run Type#
+##########
+variable minimise equal    0   #Energy Minimization
+
+###############################
+#Molecular Dynamics Parameters#
+###############################
+neighbor 1 bin
+
+################################
+#Energy Minimization Parameters#
+################################
+variable mtraj    equal        1       # trajectory output frequency - all system
+variable etol     equal     1e-5       # % change in energy
+variable ftol     equal     1e-5       # max force threshold (force units)
+variable maxiter  equal    10000       # max # of iterations
+
+########################
+#3D Periodic Simulation#
+########################
+boundary 	p p p
+
+#############################
+#Reading the input structure#
+#############################
+if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
+
+#############
+#Force Field#
+#############
+include ${ff_file}
+
+#####################
+#Energy Minimization#
+#####################
+if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
+  print "Doing CG minimisation"
+  dump mdcd all dcd ${mtraj} min.dcd
+  dump_modify mdcd unwrap yes
+  min_style cg
+  min_modify line quadratic
+  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
+  reset_timestep 0
+  undump mdcd
+label end_minimise
+
+##################
+#Dynamical Matrix#
+##################
+third_order all ballistico 0.00001 file third_order binary no
+
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp b/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp
new file mode 100755
index 0000000000..893d75e69b
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp
@@ -0,0 +1,238 @@
+LAMMPS description
+
+     216      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      16.293000     xlo xhi
+  0.0000000      16.293000     ylo yhi
+  0.0000000      16.293000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      0.0000000      2.7160000      2.7160000
+      3      3      1      0.0000000      2.7160000      2.7160000      0.0000000
+      4      4      1      0.0000000      2.7160000      0.0000000      2.7160000
+      5      5      1      0.0000000      4.0730000      1.3580000      4.0730000
+      6      6      1      0.0000000      1.3580000      1.3580000      1.3580000
+      7      7      1      0.0000000      1.3580000      4.0730000      4.0730000
+      8      8      1      0.0000000      4.0730000      4.0730000      1.3580000
+      9      9      1      0.0000000      0.0000000      0.0000000      5.4310000
+     10     10      1      0.0000000      0.0000000      2.7160000      8.1460000
+     11     11      1      0.0000000      2.7160000      2.7160000      5.4310000
+     12     12      1      0.0000000      2.7160000      0.0000000      8.1460000
+     13     13      1      0.0000000      4.0730000      1.3580000      9.5040000
+     14     14      1      0.0000000      1.3580000      1.3580000      6.7890000
+     15     15      1      0.0000000      1.3580000      4.0730000      9.5040000
+     16     16      1      0.0000000      4.0730000      4.0730000      6.7890000
+     17     17      1      0.0000000      0.0000000      0.0000000     10.8620000
+     18     18      1      0.0000000      0.0000000      2.7160000     13.5780000
+     19     19      1      0.0000000      2.7160000      2.7160000     10.8620000
+     20     20      1      0.0000000      2.7160000      0.0000000     13.5780000
+     21     21      1      0.0000000      4.0730000      1.3580000     14.9350000
+     22     22      1      0.0000000      1.3580000      1.3580000     12.2200000
+     23     23      1      0.0000000      1.3580000      4.0730000     14.9350000
+     24     24      1      0.0000000      4.0730000      4.0730000     12.2200000
+     25     25      1      0.0000000      0.0000000      5.4310000      0.0000000
+     26     26      1      0.0000000      0.0000000      8.1460000      2.7160000
+     27     27      1      0.0000000      2.7160000      8.1460000      0.0000000
+     28     28      1      0.0000000      2.7160000      5.4310000      2.7160000
+     29     29      1      0.0000000      4.0730000      6.7890000      4.0730000
+     30     30      1      0.0000000      1.3580000      6.7890000      1.3580000
+     31     31      1      0.0000000      1.3580000      9.5040000      4.0730000
+     32     32      1      0.0000000      4.0730000      9.5040000      1.3580000
+     33     33      1      0.0000000      0.0000000      5.4310000      5.4310000
+     34     34      1      0.0000000      0.0000000      8.1460000      8.1460000
+     35     35      1      0.0000000      2.7160000      8.1460000      5.4310000
+     36     36      1      0.0000000      2.7160000      5.4310000      8.1460000
+     37     37      1      0.0000000      4.0730000      6.7890000      9.5040000
+     38     38      1      0.0000000      1.3580000      6.7890000      6.7890000
+     39     39      1      0.0000000      1.3580000      9.5040000      9.5040000
+     40     40      1      0.0000000      4.0730000      9.5040000      6.7890000
+     41     41      1      0.0000000      0.0000000      5.4310000     10.8620000
+     42     42      1      0.0000000      0.0000000      8.1460000     13.5780000
+     43     43      1      0.0000000      2.7160000      8.1460000     10.8620000
+     44     44      1      0.0000000      2.7160000      5.4310000     13.5780000
+     45     45      1      0.0000000      4.0730000      6.7890000     14.9350000
+     46     46      1      0.0000000      1.3580000      6.7890000     12.2200000
+     47     47      1      0.0000000      1.3580000      9.5040000     14.9350000
+     48     48      1      0.0000000      4.0730000      9.5040000     12.2200000
+     49     49      1      0.0000000      0.0000000     10.8620000      0.0000000
+     50     50      1      0.0000000      0.0000000     13.5780000      2.7160000
+     51     51      1      0.0000000      2.7160000     13.5780000      0.0000000
+     52     52      1      0.0000000      2.7160000     10.8620000      2.7160000
+     53     53      1      0.0000000      4.0730000     12.2200000      4.0730000
+     54     54      1      0.0000000      1.3580000     12.2200000      1.3580000
+     55     55      1      0.0000000      1.3580000     14.9350000      4.0730000
+     56     56      1      0.0000000      4.0730000     14.9350000      1.3580000
+     57     57      1      0.0000000      0.0000000     10.8620000      5.4310000
+     58     58      1      0.0000000      0.0000000     13.5780000      8.1460000
+     59     59      1      0.0000000      2.7160000     13.5780000      5.4310000
+     60     60      1      0.0000000      2.7160000     10.8620000      8.1460000
+     61     61      1      0.0000000      4.0730000     12.2200000      9.5040000
+     62     62      1      0.0000000      1.3580000     12.2200000      6.7890000
+     63     63      1      0.0000000      1.3580000     14.9350000      9.5040000
+     64     64      1      0.0000000      4.0730000     14.9350000      6.7890000
+     65     65      1      0.0000000      0.0000000     10.8620000     10.8620000
+     66     66      1      0.0000000      0.0000000     13.5780000     13.5780000
+     67     67      1      0.0000000      2.7160000     13.5780000     10.8620000
+     68     68      1      0.0000000      2.7160000     10.8620000     13.5780000
+     69     69      1      0.0000000      4.0730000     12.2200000     14.9350000
+     70     70      1      0.0000000      1.3580000     12.2200000     12.2200000
+     71     71      1      0.0000000      1.3580000     14.9350000     14.9350000
+     72     72      1      0.0000000      4.0730000     14.9350000     12.2200000
+     73     73      1      0.0000000      5.4310000      0.0000000      0.0000000
+     74     74      1      0.0000000      5.4310000      2.7160000      2.7160000
+     75     75      1      0.0000000      8.1460000      2.7160000      0.0000000
+     76     76      1      0.0000000      8.1460000      0.0000000      2.7160000
+     77     77      1      0.0000000      9.5040000      1.3580000      4.0730000
+     78     78      1      0.0000000      6.7890000      1.3580000      1.3580000
+     79     79      1      0.0000000      6.7890000      4.0730000      4.0730000
+     80     80      1      0.0000000      9.5040000      4.0730000      1.3580000
+     81     81      1      0.0000000      5.4310000      0.0000000      5.4310000
+     82     82      1      0.0000000      5.4310000      2.7160000      8.1460000
+     83     83      1      0.0000000      8.1460000      2.7160000      5.4310000
+     84     84      1      0.0000000      8.1460000      0.0000000      8.1460000
+     85     85      1      0.0000000      9.5040000      1.3580000      9.5040000
+     86     86      1      0.0000000      6.7890000      1.3580000      6.7890000
+     87     87      1      0.0000000      6.7890000      4.0730000      9.5040000
+     88     88      1      0.0000000      9.5040000      4.0730000      6.7890000
+     89     89      1      0.0000000      5.4310000      0.0000000     10.8620000
+     90     90      1      0.0000000      5.4310000      2.7160000     13.5780000
+     91     91      1      0.0000000      8.1460000      2.7160000     10.8620000
+     92     92      1      0.0000000      8.1460000      0.0000000     13.5780000
+     93     93      1      0.0000000      9.5040000      1.3580000     14.9350000
+     94     94      1      0.0000000      6.7890000      1.3580000     12.2200000
+     95     95      1      0.0000000      6.7890000      4.0730000     14.9350000
+     96     96      1      0.0000000      9.5040000      4.0730000     12.2200000
+     97     97      1      0.0000000      5.4310000      5.4310000      0.0000000
+     98     98      1      0.0000000      5.4310000      8.1460000      2.7160000
+     99     99      1      0.0000000      8.1460000      8.1460000      0.0000000
+    100    100      1      0.0000000      8.1460000      5.4310000      2.7160000
+    101    101      1      0.0000000      9.5040000      6.7890000      4.0730000
+    102    102      1      0.0000000      6.7890000      6.7890000      1.3580000
+    103    103      1      0.0000000      6.7890000      9.5040000      4.0730000
+    104    104      1      0.0000000      9.5040000      9.5040000      1.3580000
+    105    105      1      0.0000000      5.4310000      5.4310000      5.4310000
+    106    106      1      0.0000000      5.4310000      8.1460000      8.1460000
+    107    107      1      0.0000000      8.1460000      8.1460000      5.4310000
+    108    108      1      0.0000000      8.1460000      5.4310000      8.1460000
+    109    109      1      0.0000000      9.5040000      6.7890000      9.5040000
+    110    110      1      0.0000000      6.7890000      6.7890000      6.7890000
+    111    111      1      0.0000000      6.7890000      9.5040000      9.5040000
+    112    112      1      0.0000000      9.5040000      9.5040000      6.7890000
+    113    113      1      0.0000000      5.4310000      5.4310000     10.8620000
+    114    114      1      0.0000000      5.4310000      8.1460000     13.5780000
+    115    115      1      0.0000000      8.1460000      8.1460000     10.8620000
+    116    116      1      0.0000000      8.1460000      5.4310000     13.5780000
+    117    117      1      0.0000000      9.5040000      6.7890000     14.9350000
+    118    118      1      0.0000000      6.7890000      6.7890000     12.2200000
+    119    119      1      0.0000000      6.7890000      9.5040000     14.9350000
+    120    120      1      0.0000000      9.5040000      9.5040000     12.2200000
+    121    121      1      0.0000000      5.4310000     10.8620000      0.0000000
+    122    122      1      0.0000000      5.4310000     13.5780000      2.7160000
+    123    123      1      0.0000000      8.1460000     13.5780000      0.0000000
+    124    124      1      0.0000000      8.1460000     10.8620000      2.7160000
+    125    125      1      0.0000000      9.5040000     12.2200000      4.0730000
+    126    126      1      0.0000000      6.7890000     12.2200000      1.3580000
+    127    127      1      0.0000000      6.7890000     14.9350000      4.0730000
+    128    128      1      0.0000000      9.5040000     14.9350000      1.3580000
+    129    129      1      0.0000000      5.4310000     10.8620000      5.4310000
+    130    130      1      0.0000000      5.4310000     13.5780000      8.1460000
+    131    131      1      0.0000000      8.1460000     13.5780000      5.4310000
+    132    132      1      0.0000000      8.1460000     10.8620000      8.1460000
+    133    133      1      0.0000000      9.5040000     12.2200000      9.5040000
+    134    134      1      0.0000000      6.7890000     12.2200000      6.7890000
+    135    135      1      0.0000000      6.7890000     14.9350000      9.5040000
+    136    136      1      0.0000000      9.5040000     14.9350000      6.7890000
+    137    137      1      0.0000000      5.4310000     10.8620000     10.8620000
+    138    138      1      0.0000000      5.4310000     13.5780000     13.5780000
+    139    139      1      0.0000000      8.1460000     13.5780000     10.8620000
+    140    140      1      0.0000000      8.1460000     10.8620000     13.5780000
+    141    141      1      0.0000000      9.5040000     12.2200000     14.9350000
+    142    142      1      0.0000000      6.7890000     12.2200000     12.2200000
+    143    143      1      0.0000000      6.7890000     14.9350000     14.9350000
+    144    144      1      0.0000000      9.5040000     14.9350000     12.2200000
+    145    145      1      0.0000000     10.8620000      0.0000000      0.0000000
+    146    146      1      0.0000000     10.8620000      2.7160000      2.7160000
+    147    147      1      0.0000000     13.5780000      2.7160000      0.0000000
+    148    148      1      0.0000000     13.5780000      0.0000000      2.7160000
+    149    149      1      0.0000000     14.9350000      1.3580000      4.0730000
+    150    150      1      0.0000000     12.2200000      1.3580000      1.3580000
+    151    151      1      0.0000000     12.2200000      4.0730000      4.0730000
+    152    152      1      0.0000000     14.9350000      4.0730000      1.3580000
+    153    153      1      0.0000000     10.8620000      0.0000000      5.4310000
+    154    154      1      0.0000000     10.8620000      2.7160000      8.1460000
+    155    155      1      0.0000000     13.5780000      2.7160000      5.4310000
+    156    156      1      0.0000000     13.5780000      0.0000000      8.1460000
+    157    157      1      0.0000000     14.9350000      1.3580000      9.5040000
+    158    158      1      0.0000000     12.2200000      1.3580000      6.7890000
+    159    159      1      0.0000000     12.2200000      4.0730000      9.5040000
+    160    160      1      0.0000000     14.9350000      4.0730000      6.7890000
+    161    161      1      0.0000000     10.8620000      0.0000000     10.8620000
+    162    162      1      0.0000000     10.8620000      2.7160000     13.5780000
+    163    163      1      0.0000000     13.5780000      2.7160000     10.8620000
+    164    164      1      0.0000000     13.5780000      0.0000000     13.5780000
+    165    165      1      0.0000000     14.9350000      1.3580000     14.9350000
+    166    166      1      0.0000000     12.2200000      1.3580000     12.2200000
+    167    167      1      0.0000000     12.2200000      4.0730000     14.9350000
+    168    168      1      0.0000000     14.9350000      4.0730000     12.2200000
+    169    169      1      0.0000000     10.8620000      5.4310000      0.0000000
+    170    170      1      0.0000000     10.8620000      8.1460000      2.7160000
+    171    171      1      0.0000000     13.5780000      8.1460000      0.0000000
+    172    172      1      0.0000000     13.5780000      5.4310000      2.7160000
+    173    173      1      0.0000000     14.9350000      6.7890000      4.0730000
+    174    174      1      0.0000000     12.2200000      6.7890000      1.3580000
+    175    175      1      0.0000000     12.2200000      9.5040000      4.0730000
+    176    176      1      0.0000000     14.9350000      9.5040000      1.3580000
+    177    177      1      0.0000000     10.8620000      5.4310000      5.4310000
+    178    178      1      0.0000000     10.8620000      8.1460000      8.1460000
+    179    179      1      0.0000000     13.5780000      8.1460000      5.4310000
+    180    180      1      0.0000000     13.5780000      5.4310000      8.1460000
+    181    181      1      0.0000000     14.9350000      6.7890000      9.5040000
+    182    182      1      0.0000000     12.2200000      6.7890000      6.7890000
+    183    183      1      0.0000000     12.2200000      9.5040000      9.5040000
+    184    184      1      0.0000000     14.9350000      9.5040000      6.7890000
+    185    185      1      0.0000000     10.8620000      5.4310000     10.8620000
+    186    186      1      0.0000000     10.8620000      8.1460000     13.5780000
+    187    187      1      0.0000000     13.5780000      8.1460000     10.8620000
+    188    188      1      0.0000000     13.5780000      5.4310000     13.5780000
+    189    189      1      0.0000000     14.9350000      6.7890000     14.9350000
+    190    190      1      0.0000000     12.2200000      6.7890000     12.2200000
+    191    191      1      0.0000000     12.2200000      9.5040000     14.9350000
+    192    192      1      0.0000000     14.9350000      9.5040000     12.2200000
+    193    193      1      0.0000000     10.8620000     10.8620000      0.0000000
+    194    194      1      0.0000000     10.8620000     13.5780000      2.7160000
+    195    195      1      0.0000000     13.5780000     13.5780000      0.0000000
+    196    196      1      0.0000000     13.5780000     10.8620000      2.7160000
+    197    197      1      0.0000000     14.9350000     12.2200000      4.0730000
+    198    198      1      0.0000000     12.2200000     12.2200000      1.3580000
+    199    199      1      0.0000000     12.2200000     14.9350000      4.0730000
+    200    200      1      0.0000000     14.9350000     14.9350000      1.3580000
+    201    201      1      0.0000000     10.8620000     10.8620000      5.4310000
+    202    202      1      0.0000000     10.8620000     13.5780000      8.1460000
+    203    203      1      0.0000000     13.5780000     13.5780000      5.4310000
+    204    204      1      0.0000000     13.5780000     10.8620000      8.1460000
+    205    205      1      0.0000000     14.9350000     12.2200000      9.5040000
+    206    206      1      0.0000000     12.2200000     12.2200000      6.7890000
+    207    207      1      0.0000000     12.2200000     14.9350000      9.5040000
+    208    208      1      0.0000000     14.9350000     14.9350000      6.7890000
+    209    209      1      0.0000000     10.8620000     10.8620000     10.8620000
+    210    210      1      0.0000000     10.8620000     13.5780000     13.5780000
+    211    211      1      0.0000000     13.5780000     13.5780000     10.8620000
+    212    212      1      0.0000000     13.5780000     10.8620000     13.5780000
+    213    213      1      0.0000000     14.9350000     12.2200000     14.9350000
+    214    214      1      0.0000000     12.2200000     12.2200000     12.2200000
+    215    215      1      0.0000000     12.2200000     14.9350000     14.9350000
+    216    216      1      0.0000000     14.9350000     14.9350000     12.2200000
+
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp b/examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp
new file mode 100755
index 0000000000..8c1ecd30bd
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp
@@ -0,0 +1,534 @@
+LAMMPS description
+
+     512      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      21.724000     xlo xhi
+  0.0000000      21.724000     ylo yhi
+  0.0000000      21.724000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      0.0000000      2.7150000      2.7150000
+      3      3      1      0.0000000      2.7150000      2.7150000      0.0000000
+      4      4      1      0.0000000      2.7150000      0.0000000      2.7150000
+      5      5      1      0.0000000      4.0730000      1.3580000      4.0730000
+      6      6      1      0.0000000      1.3580000      1.3580000      1.3580000
+      7      7      1      0.0000000      1.3580000      4.0730000      4.0730000
+      8      8      1      0.0000000      4.0730000      4.0730000      1.3580000
+      9      9      1      0.0000000      0.0000000      0.0000000      5.4310000
+     10     10      1      0.0000000      0.0000000      2.7150000      8.1460000
+     11     11      1      0.0000000      2.7150000      2.7150000      5.4310000
+     12     12      1      0.0000000      2.7150000      0.0000000      8.1460000
+     13     13      1      0.0000000      4.0730000      1.3580000      9.5040000
+     14     14      1      0.0000000      1.3580000      1.3580000      6.7890000
+     15     15      1      0.0000000      1.3580000      4.0730000      9.5040000
+     16     16      1      0.0000000      4.0730000      4.0730000      6.7890000
+     17     17      1      0.0000000      0.0000000      0.0000000     10.8620000
+     18     18      1      0.0000000      0.0000000      2.7150000     13.5770000
+     19     19      1      0.0000000      2.7150000      2.7150000     10.8620000
+     20     20      1      0.0000000      2.7150000      0.0000000     13.5770000
+     21     21      1      0.0000000      4.0730000      1.3580000     14.9350000
+     22     22      1      0.0000000      1.3580000      1.3580000     12.2200000
+     23     23      1      0.0000000      1.3580000      4.0730000     14.9350000
+     24     24      1      0.0000000      4.0730000      4.0730000     12.2200000
+     25     25      1      0.0000000      0.0000000      0.0000000     16.2930000
+     26     26      1      0.0000000      0.0000000      2.7150000     19.0080000
+     27     27      1      0.0000000      2.7150000      2.7150000     16.2930000
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+    491    491      1      0.0000000     19.0080000     19.0080000      5.4310000
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+    499    499      1      0.0000000     19.0080000     19.0080000     10.8620000
+    500    500      1      0.0000000     19.0080000     16.2930000     13.5770000
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+    503    503      1      0.0000000     17.6510000     20.3660000     14.9350000
+    504    504      1      0.0000000     20.3660000     20.3660000     12.2200000
+    505    505      1      0.0000000     16.2930000     16.2930000     16.2930000
+    506    506      1      0.0000000     16.2930000     19.0080000     19.0080000
+    507    507      1      0.0000000     19.0080000     19.0080000     16.2930000
+    508    508      1      0.0000000     19.0080000     16.2930000     19.0080000
+    509    509      1      0.0000000     20.3660000     17.6510000     20.3660000
+    510    510      1      0.0000000     17.6510000     17.6510000     17.6510000
+    511    511      1      0.0000000     17.6510000     20.3660000     20.3660000
+    512    512      1      0.0000000     20.3660000     20.3660000     17.6510000
+
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp b/examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp
new file mode 100755
index 0000000000..5066049895
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp
@@ -0,0 +1,29 @@
+LAMMPS description
+
+       8      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      5.4310000     xlo xhi
+  0.0000000      5.4310000     ylo yhi
+  0.0000000      5.4310000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
+      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
+      4      4      1      0.0000000      4.0732500      4.0732500      1.3572000
+      5      5      1      0.0000000      2.7155000      0.0000000      2.7144000
+      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
+      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
+      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/examples/USER/phonon/third_order_command/results/out.silicon b/examples/USER/phonon/third_order_command/results/out.silicon
new file mode 100755
index 0000000000..0729dc549c
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/results/out.silicon
@@ -0,0 +1,58 @@
+LAMMPS (16 Jul 2018)
+Reading data file ...
+  orthogonal box = (0 0 0) to (5.431 5.431 5.431)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  8 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4
+  ghost atom cutoff = 4
+  binsize = 2, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Calculating Anharmonic Dynamical Matrix...
+Third Order calculation took 0.043923 seconds
+Finished Calculating Third Order Tensor
+Loop time of 1.22619e+06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.013707   | 0.016582   | 0.019588   |   2.2 |  0.00
+Bond    | 8.1341e-05 | 8.7207e-05 | 9.3228e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.019285   | 0.022435   | 0.025684   |   2.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.226e+06  |            |       |100.00
+
+Nlocal:    2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    56 ave 56 max 56 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  32 ave 32 max 32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 128
+Ave neighs/atom = 16
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/phonon/third_order_command/results/third_order b/examples/USER/phonon/third_order_command/results/third_order
new file mode 100755
index 0000000000..276896aa1f
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/results/third_order
@@ -0,0 +1,4608 @@
+1 1 1 1 1 -0.08569589 0.16067980 137.35980742
+1 1 1 1 2 -74170.35399415 -67130.60762609 -67084.85673024
+1 1 1 1 3 -0.10711987 -0.00000000 -5.61308111
+1 1 1 1 4 74170.34328216 67130.75759390 -67084.54608262
+1 1 1 1 5 -0.00000000 -0.00000000 -15.01820557
+1 1 1 1 6 74116.35486843 -67012.24017136 67025.88724261
+1 1 1 1 7 -0.00000000 -0.00000000 1.11404663
+1 1 1 1 8 -74116.23703657 67011.98308368 67025.60873095
+1 1 1 2 1 -0.23566371 -0.27851166 329269.69018077
+1 1 1 2 2 -72106.38979127 -72095.95631608 -80899.99905481
+1 1 1 2 3 -0.05355993 -0.00000000 -11783.78540967
+1 1 1 2 4 72106.62545498 72096.21340376 -80900.41682229
+1 1 1 2 5 -0.03213596 -0.00000000 2960.49323056
+1 1 1 2 6 -71998.20943604 72010.66747675 -80803.98751664
+1 1 1 2 7 0.02142397 -0.00000000 2961.59656521
+1 1 1 2 8 71998.19872405 -72010.69961271 -80803.91253273
+1 1 1 3 1 141.59104222 329281.45194233 0.41776749
+1 1 1 3 2 -72074.53234237 -80911.53586465 -72064.09886718
+1 1 1 3 3 3.98485911 2969.85550707 0.02142397
+1 1 1 3 4 -72074.54305436 -80911.38589683 72064.09886718
+1 1 1 3 5 -9.64078817 -11781.34307667 0.02142397
+1 1 1 3 6 72006.30769810 -80801.86654325 72002.14073522
+1 1 1 3 7 0.14996782 2957.19393861 0.04284795
+1 1 1 3 8 72006.66119367 -80802.35929464 -72002.55850270
+1 2 1 1 1 -0.40705550 -0.47132742 329270.04367633
+1 2 1 1 2 -72106.28267140 -72095.84919621 -80899.90264692
+1 2 1 1 3 -0.01071199 0.02142397 -11783.93537749
+1 2 1 1 4 72106.66830293 72096.21340376 -80900.26685448
+1 2 1 1 5 0.02142397 -0.04284795 2960.53607851
+1 2 1 1 6 -71998.40225180 72010.90314046 -80804.15890843
+1 2 1 1 7 0.02142397 -0.00000000 2961.59656521
+1 2 1 1 8 71998.34869187 -72010.95670040 -80804.09463651
+1 2 1 2 1 -0.04284795 0.67485517 115.02531483
+1 2 1 2 2 -67122.33797224 -74173.02127888 -67083.27135618
+1 2 1 2 3 -0.02142397 -0.00000000 -9.94072380
+1 2 1 2 4 67121.93091674 74172.77490318 -67083.11067638
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+8 2 7 2 2 -1556.55880962 -0.34278358 -539.48779388
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+8 2 7 2 4 3057.98302291 9464.96161558 3056.45120879
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+8 2 7 2 6 -538.36303526 -0.34278358 -1557.77997612
+8 2 7 2 7 -72011.18165212 -74105.65359356 -72003.56542947
+8 2 7 2 8 72013.43116936 74106.77835218 72013.15265770
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+8 1 8 2 3 72005.60070697 -71997.25606921 80805.87282633
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+8 1 8 3 7 72012.25285081 80801.49162371 72004.78659597
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+8 2 8 1 5 -71805.11516103 -71800.51971867 80610.42191421
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+8 2 8 1 7 72008.50365541 72013.13123373 80808.89360662
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+8 2 8 2 3 -67033.01071387 74108.03165464 -67027.08698514
+8 2 8 2 4 -3.77061937 -4.13482693 5.03463382
+8 2 8 2 5 -66833.22144707 -73986.87908333 66912.57584568
+8 2 8 2 6 3.31000394 1.19974253 -7.77690246
+8 2 8 2 7 67035.07812733 74102.60067731 67035.88152634
+8 2 8 2 8 -223.36634986 -120.74551581 124.91247869
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+8 2 8 3 5 80593.21846332 71865.81999052 -71885.20868673
+8 2 8 3 6 -2952.57707228 4.43476256 -7.13418324
+8 2 8 3 7 80799.57417806 72010.67818874 72003.22264589
+8 2 8 3 8 -328876.91375882 128.64025012 -115.12172271
+8 3 8 1 1 -71993.91392931 80810.03978921 72003.31905377
+8 3 8 1 2 -7.45554285 -2964.12459411 1.36042233
+8 3 8 1 3 -71999.54843440 80816.67050908 -72004.69018809
+8 3 8 1 4 -8.52674154 11773.97322971 -0.85695895
+8 3 8 1 5 71865.78785456 80595.98215593 -71885.25153468
+8 3 8 1 6 4.70256223 -2952.24500069 -6.83424761
+8 3 8 1 7 72012.25285081 80799.44563422 72004.86157988
+8 3 8 1 8 126.80850037 -328879.72029938 -112.21877427
+8 3 8 2 1 80814.24960005 -71997.29891716 -72002.78345443
+8 3 8 2 2 11773.09484679 -10.47632314 1.11404663
+8 3 8 2 3 80814.34600793 -71994.23528892 72004.04746888
+8 3 8 2 4 -2964.47808967 -7.15560722 1.56395008
+8 3 8 2 5 80594.00043836 71866.80549331 -71885.93710183
+8 3 8 2 6 -2952.52351235 4.39191461 -7.06991132
+8 3 8 2 7 80797.49605261 72010.98883636 72003.52258152
+8 3 8 2 8 -328876.37815948 126.85134831 -114.42544356
+8 3 8 3 1 67028.69378317 -67026.93701732 -74118.22946612
+8 3 8 3 2 -4.45618653 2.31378916 3.62065156
+8 3 8 3 3 -67026.84060944 67028.80090304 -74118.52940176
+8 3 8 3 4 1.44611823 -3.64207553 3.06362824
+8 3 8 3 5 -66906.88778066 -66906.98418854 74137.23253080
+8 3 8 3 6 1.30686240 1.67106995 3.85631527
+8 3 8 3 7 67020.44555329 67018.21746002 74090.72108389
+8 3 8 3 8 -113.37566885 -113.37566885 -1.74605386
diff --git a/examples/USER/phonon/third_order_command/silicon_input_file.lmp b/examples/USER/phonon/third_order_command/silicon_input_file.lmp
new file mode 100755
index 0000000000..5066049895
--- /dev/null
+++ b/examples/USER/phonon/third_order_command/silicon_input_file.lmp
@@ -0,0 +1,29 @@
+LAMMPS description
+
+       8      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      5.4310000     xlo xhi
+  0.0000000      5.4310000     ylo yhi
+  0.0000000      5.4310000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
+      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
+      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
+      4      4      1      0.0000000      4.0732500      4.0732500      1.3572000
+      5      5      1      0.0000000      2.7155000      0.0000000      2.7144000
+      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
+      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
+      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index d1b53eee01..3271a6ee37 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -244,7 +244,8 @@ void DynamicalMatrix::calculateMatrix()
 {
     int local_idx; // local index
     int local_jdx; // second local index
-    int natoms = atom->natoms;
+    int nlocal = atom->nlocal;
+    bigint natoms = atom->natoms;
     int *mask = atom->mask;
     int *type = atom->type;
     double imass; // dynamical matrix element
@@ -262,13 +263,14 @@ void DynamicalMatrix::calculateMatrix()
 
     for (int i=1; i<=natoms; i++){
         local_idx = atom->map(i);
+        //if (screen) fprintf(screen, "local idx = %i on proc %i with %i local\n",local_idx, comm->me, nlocal);
         if (local_idx >= 0){
             for (int alpha=0; alpha<3; alpha++){
                 displace_atom(local_idx, alpha, 1);
                 energy_force(0);
                 for (int j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0){
+                    if (local_jdx >= 0  && local_idx < nlocal){
                         for (int beta=0; beta<3; beta++){
                             dynmat[(i-1)*3+alpha][(j-1)*3+beta] += -f[j-1][beta];
                         }
@@ -278,7 +280,7 @@ void DynamicalMatrix::calculateMatrix()
                 energy_force(0);
                 for (int j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0){
+                    if (local_jdx >= 0 && local_idx < nlocal){
                         for (int beta=0; beta<3; beta++){
                             if (atom->rmass_flag == 1)
                                 imass = sqrt(m[i] * m[j]);
@@ -365,31 +367,31 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
 
 void DynamicalMatrix::energy_force(int resetflag)
 {
-    // check for reneighboring
-    // always communicate since atoms move
-    int nflag = neighbor->check_distance();
-
-    if (nflag == 0) {
-    //if (comm->me == 0 && screen) fprintf(screen,"b\n");
-        timer->stamp();
-        comm->forward_comm();
-        timer->stamp(Timer::COMM);
-    //if (comm->me == 0 && screen) fprintf(screen,"c\n");
-    } else {
-        if (triclinic) domain->x2lamda(atom->nlocal);
-        domain->pbc();
-        if (domain->box_change) {
-            domain->reset_box();
-            comm->setup();
-            if (neighbor->style) neighbor->setup_bins();
-        }
-        timer->stamp();
-        comm->borders();
-        if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-        timer->stamp(Timer::COMM);
-        neighbor->build(1);
-        timer->stamp(Timer::NEIGH);
-    }
+    //// check for reneighboring
+    //// always communicate since atoms move
+    //int nflag = neighbor->check_distance();
+//
+    //if (nflag == 0) {
+    ////if (comm->me == 0 && screen) fprintf(screen,"b\n");
+    //    timer->stamp();
+    //    comm->forward_comm();
+    //    timer->stamp(Timer::COMM);
+    ////if (comm->me == 0 && screen) fprintf(screen,"c\n");
+    //} else {
+    //    if (triclinic) domain->x2lamda(atom->nlocal);
+    //    domain->pbc();
+    //    if (domain->box_change) {
+    //        domain->reset_box();
+    //        comm->setup();
+    //        if (neighbor->style) neighbor->setup_bins();
+    //    }
+    //    timer->stamp();
+    //    comm->borders();
+    //    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    //    timer->stamp(Timer::COMM);
+    //    neighbor->build(1);
+    //    timer->stamp(Timer::NEIGH);
+    //}
     force_clear();
 
     if (pair_compute_flag) {

From 562bc4e5841be3785b8332e83e854f5bf98a2485 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Sat, 2 Feb 2019 13:05:26 +0100
Subject: [PATCH 253/405] Update install.py

---
 python/install.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/python/install.py b/python/install.py
index 9308506fd2..4c1560101e 100644
--- a/python/install.py
+++ b/python/install.py
@@ -36,7 +36,10 @@ if pydir:
   str = "cp ../src/liblammps.so %s" % pydir
   print(str)
   try:
-     shutil.copyfile("../src/liblammps.so", os.path.join(pydir,"liblammps.so") )
+     if sys.platform == 'darwin':
+        shutil.copyfile("../src/liblammps.dylib", os.path.join(pydir,"liblammps.dylib") )
+     else:
+        shutil.copyfile("../src/liblammps.so", os.path.join(pydir,"liblammps.so") )
   except shutil.Error:
     pass # source and destination are identical
   sys.exit()

From a8aeba78f3cc66d5b22ee1863090c8152edfa353 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Feb 2019 10:20:49 -0500
Subject: [PATCH 254/405] change write_coeff to use utils:sfgets()

---
 src/write_coeff.cpp | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index 83da6e4319..9bf54b3c08 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -25,6 +25,7 @@
 #include "universe.h"
 #include "error.h"
 #include "domain.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -112,18 +113,18 @@ void WriteCoeff::command(int narg, char **arg)
 
       const char *section = (const char *)"";
       fputs(str,two);      // style
-      fgets(str,256,one);  // coeff
+      utils::sfgets(FLERR,str,256,one,file,error);  // coeff
       n = strlen(str);
       strcpy(coeff,str);
       coeff[n-1] = '\0';
-      fgets(str,256,one);
+      utils::sfgets(FLERR,str,256,one,file,error);
 
       while (strcmp(str,"end\n") != 0) {
 
         if (coeff_mode == REGULAR_MODE) {
 
           fprintf(two,"%s %s",coeff,str);
-          fgets(str,256,one);
+          utils::sfgets(FLERR,str,256,one,file,error);
 
         } else if (coeff_mode == CLASS2_MODE) {
 
@@ -135,7 +136,7 @@ void WriteCoeff::command(int narg, char **arg)
             // all but the the last section end with an empty line.
             // skip it and read and parse the next section title
 
-            fgets(str,256,one);
+            utils::sfgets(FLERR,str,256,one,file,error);
 
             if (strcmp(str,"BondBond Coeffs\n") == 0)
               section = (const char *)"bb";
@@ -154,8 +155,9 @@ void WriteCoeff::command(int narg, char **arg)
             else if (strcmp(str,"AngleAngle Coeffs\n") == 0)
               section = (const char *)"aa";
 
-            fgets(str,256,one);   // gobble up one more empty line
-            fgets(str,256,one);
+            // gobble up one more empty line
+            utils::sfgets(FLERR,str,256,one,file,error);
+            utils::sfgets(FLERR,str,256,one,file,error);
           }
 
           // parse type number and skip over it
@@ -165,7 +167,7 @@ void WriteCoeff::command(int narg, char **arg)
           while ((*p != '\0') && isdigit(*p)) ++p;
 
           fprintf(two,"%s %d %s %s",coeff,type,section,p);
-          fgets(str,256,one);
+          utils::sfgets(FLERR,str,256,one,file,error);
         }
       }
       fputc('\n',two);

From 7c2a61ad4c4a65fa94f21fac1ef4693f666fb6c1 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Sat, 2 Feb 2019 17:55:09 +0100
Subject: [PATCH 255/405] Define lib_ext

---
 python/install.py | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/python/install.py b/python/install.py
index 4c1560101e..2cd6562557 100644
--- a/python/install.py
+++ b/python/install.py
@@ -22,6 +22,11 @@ else: pydir = ""
 # copy lammps.py to pydir if it exists
 # if pydir not specified, install in site-packages via distutils setup()
 
+if sys.platform == 'darwin':
+  lib_ext = ".dylib"
+else: 
+  lib_ext = ".so"
+
 if pydir:
   if not os.path.isdir(pydir):
     print( "ERROR: pydir %s does not exist" % pydir)
@@ -36,10 +41,7 @@ if pydir:
   str = "cp ../src/liblammps.so %s" % pydir
   print(str)
   try:
-     if sys.platform == 'darwin':
-        shutil.copyfile("../src/liblammps.dylib", os.path.join(pydir,"liblammps.dylib") )
-     else:
-        shutil.copyfile("../src/liblammps.so", os.path.join(pydir,"liblammps.so") )
+     shutil.copyfile("../src/liblammps" + lib_ext, os.path.join(pydir,"liblammps" + lib_ext) )
   except shutil.Error:
     pass # source and destination are identical
   sys.exit()
@@ -68,7 +70,7 @@ try:
         url = "http://lammps.sandia.gov",
         description = "LAMMPS molecular dynamics library",
         py_modules = ["lammps"],
-        data_files = [(get_python_lib(), ["../src/liblammps.so"])])
+        data_files = [(get_python_lib(), ["../src/liblammps" + lib_ext])])
 except:
   tryuser=True
   print ("Installation into global site-packages dir failed.\nTrying user site dir %s now." % site.USER_SITE)
@@ -84,7 +86,7 @@ if tryuser:
     url = "http://lammps.sandia.gov",
     description = "LAMMPS molecular dynamics library",
     py_modules = ["lammps"],
-    data_files = [(site.USER_SITE, ["../src/liblammps.so"])])
+    data_files = [(site.USER_SITE, ["../src/liblammps" + lib_ext])])
   except: 
     print("Installation into user site package dir failed.\nGo to ../python and install manually.")
 

From b417cfda9b81298d610f63c1fd5438f6670d3ebf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Feb 2019 11:36:41 -0500
Subject: [PATCH 256/405] removed dead code and reduce compiler warnings about
 unused parameters

---
 src/BODY/fix_wall_body_polygon.cpp       | 12 +++++-------
 src/BODY/fix_wall_body_polyhedron.cpp    | 19 +++++++------------
 src/GPU/pair_born_coul_long_cs_gpu.cpp   |  4 ++--
 src/GPU/pair_born_coul_long_gpu.cpp      |  4 ++--
 src/GPU/pair_born_coul_wolf_cs_gpu.cpp   |  6 +++---
 src/GPU/pair_buck_coul_long_gpu.cpp      |  4 ++--
 src/GPU/pair_colloid_gpu.cpp             |  5 +++--
 src/GPU/pair_coul_long_cs_gpu.cpp        |  6 +++---
 src/GPU/pair_coul_long_gpu.cpp           |  6 +++---
 src/GPU/pair_eam_alloy_gpu.cpp           |  6 +++---
 src/GPU/pair_eam_fs_gpu.cpp              |  6 +++---
 src/GPU/pair_eam_gpu.cpp                 |  6 +++---
 src/GPU/pair_gayberne_gpu.cpp            |  5 +++--
 src/GPU/pair_lj_charmm_coul_long_gpu.cpp |  5 ++---
 src/GPU/pair_lj_class2_coul_long_gpu.cpp |  4 ++--
 src/GPU/pair_lj_cut_coul_long_gpu.cpp    |  4 ++--
 src/GPU/pair_lj_cut_coul_msm_gpu.cpp     |  5 +++--
 src/GPU/pair_lj_cut_dipole_long_gpu.cpp  |  7 +------
 src/GPU/pair_lj_expand_coul_long_gpu.cpp |  4 ++--
 src/GPU/pair_mie_cut_gpu.cpp             |  4 ++--
 src/GPU/pair_morse_gpu.cpp               |  2 +-
 src/GPU/pair_resquared_gpu.cpp           |  5 +++--
 src/GPU/pair_soft_gpu.cpp                |  4 ++--
 src/GPU/pair_table_gpu.cpp               |  2 +-
 src/GPU/pair_ufm_gpu.cpp                 |  4 ++--
 src/GPU/pair_vashishta_gpu.cpp           |  2 +-
 src/GPU/pair_yukawa_colloid_gpu.cpp      |  4 ++--
 src/GPU/pair_yukawa_gpu.cpp              |  4 ++--
 src/GPU/pair_zbl_gpu.cpp                 |  2 +-
 src/MANYBODY/pair_bop.cpp                |  4 ++--
 src/PYTHON/pair_python.cpp               |  6 +++---
 src/atom.cpp                             |  2 +-
 src/compute_reduce_region.cpp            |  1 -
 src/pair.cpp                             |  8 ++++----
 src/read_data.cpp                        |  2 +-
 src/read_restart.cpp                     |  2 +-
 36 files changed, 83 insertions(+), 93 deletions(-)

diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 0c9bd3e741..221937461b 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -206,7 +206,7 @@ void FixWallBodyPolygon::setup(int vflag)
 
 void FixWallBodyPolygon::post_force(int /*vflag*/)
 {
-  double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,rradi,wall_pos;
+  double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,wall_pos;
   int i,ni,npi,ifirst,nei,iefirst,side;
   double facc[3];
 
@@ -316,7 +316,6 @@ void FixWallBodyPolygon::post_force(int /*vflag*/)
       nei = ednum[i];
       iefirst = edfirst[i];
       eradi = enclosing_radius[i];
-      rradi = rounded_radius[i];
 
       // reset vertex and edge forces
 
@@ -332,14 +331,14 @@ void FixWallBodyPolygon::post_force(int /*vflag*/)
         edge[iefirst+ni][4] = 0;
       }
 
-      int interact, num_contacts, done;
+      int num_contacts, done;
       double delta_a, delta_ua, j_a;
       Contact contact_list[MAX_CONTACTS];
 
       num_contacts = 0;
       facc[0] = facc[1] = facc[2] = 0;
-      interact = vertex_against_wall(i, wall_pos, x, f, torque, side,
-                                     contact_list, num_contacts, facc);
+      vertex_against_wall(i, wall_pos, x, f, torque, side,
+                          contact_list, num_contacts, facc);
 
       if (num_contacts >= 2) {
 
@@ -475,12 +474,11 @@ int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos,
                 Contact* contact_list, int &num_contacts, double* /*facc*/)
 {
   int ni, npi, ifirst, interact;
-  double xpi[3], eradi, rradi;
+  double xpi[3], rradi;
   double fx, fy, fz;
 
   npi = dnum[i];
   ifirst = dfirst[i];
-  eradi = enclosing_radius[i];
   rradi = rounded_radius[i];
 
   interact = 0;
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 295608a444..24a9e51dad 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -213,8 +213,8 @@ void FixWallBodyPolyhedron::setup(int vflag)
 
 void FixWallBodyPolyhedron::post_force(int /*vflag*/)
 {
-  double vwall[3],dx,dy,dz,del1,del2,rsq,eradi,rradi,wall_pos;
-  int i,ni,npi,ifirst,nei,iefirst,nfi,iffirst,side;
+  double vwall[3],dx,dy,dz,del1,del2,rsq,wall_pos;
+  int i,ni,npi,ifirst,nei,iefirst,side;
   double facc[3];
 
   // set position of wall to initial settings and velocity to 0.0
@@ -330,10 +330,6 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
       ifirst = dfirst[i];
       nei = ednum[i];
       iefirst = edfirst[i];
-      nfi = facnum[i];
-      iffirst = facfirst[i];
-      eradi = enclosing_radius[i];
-      rradi = rounded_radius[i];
 
       if (npi == 1) {
         sphere_against_wall(i, wall_pos, side, vwall, x, v, f, angmom, torque);
@@ -356,13 +352,13 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
         edge[iefirst+ni][5] = 0;
       }
 
-      int interact, num_contacts;
+      int num_contacts;
       Contact contact_list[MAX_CONTACTS];
 
       num_contacts = 0;
       facc[0] = facc[1] = facc[2] = 0;
-      interact = edge_against_wall(i, wall_pos, side, vwall, x, f, torque,
-                                   contact_list, num_contacts, facc);
+      edge_against_wall(i, wall_pos, side, vwall, x, f, torque,
+                        contact_list, num_contacts, facc);
 
     } // group bit
   }
@@ -544,7 +540,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
      int side, double* vwall, double** x, double** /*f*/, double** /*torque*/,
      Contact* /*contact_list*/, int &/*num_contacts*/, double* /*facc*/)
 {
-  int ni, nei, mode, contact;
+  int ni, nei, contact;
   double rradi;
 
   nei = ednum[i];
@@ -555,8 +551,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
   // loop through body i's edges
 
   for (ni = 0; ni < nei; ni++)
-    mode = compute_distance_to_wall(i, ni, x[i], rradi, wall_pos, side, vwall,
-                                    contact);
+    compute_distance_to_wall(i, ni, x[i], rradi, wall_pos, side, vwall, contact);
 
   return contact;
 }
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp
index 13cf5f643a..587c7b5215 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@@ -212,8 +212,8 @@ double PairBornCoulLongCSGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairBornCoulLongCSGPU::cpu_compute(int start, int inum, int eflag,
-                                      int vflag, int *ilist, int *numneigh,
-                                      int **firstneigh)
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itable,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index c3c3fee40c..1549ed79af 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -207,8 +207,8 @@ double PairBornCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairBornCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                      int vflag, int *ilist, int *numneigh,
-                                      int **firstneigh)
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
index 90ddf825a9..bf23007bca 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@@ -193,9 +193,9 @@ double PairBornCoulWolfCSGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBornCoulWolfCSGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                      int *ilist, int *numneigh,
-                                      int **firstneigh) {
+void PairBornCoulWolfCSGPU::cpu_compute(int start, int inum, int eflag,
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair;
   double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 73821cee8a..a2d14ea25f 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -201,8 +201,8 @@ double PairBuckCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairBuckCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                       int vflag, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                       int /* vflag */, int *ilist,
+                                       int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index 7bbac32ed3..03e5aac5d5 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -184,8 +184,9 @@ double PairColloidGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairColloidGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                 int *ilist, int *numneigh, int **firstneigh)
+void PairColloidGPU::cpu_compute(int start, int inum, int eflag,
+                                 int /* vflag */, int *ilist,
+                                 int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp
index cbb9c73ceb..be2a090786 100644
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@@ -153,7 +153,7 @@ void PairCoulLongCSGPU::init_style()
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
-        double cut = init_one(i,j);
+        init_one(i,j);
       }
     }
   }
@@ -208,8 +208,8 @@ double PairCoulLongCSGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairCoulLongCSGPU::cpu_compute(int start, int inum, int eflag,
-                                  int vflag, int *ilist, int *numneigh,
-                                  int **firstneigh)
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itable,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 2f12e41b0c..684b0049c0 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -148,7 +148,7 @@ void PairCoulLongGPU::init_style()
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
-        double cut = init_one(i,j);
+        init_one(i,j);
       }
     }
   }
@@ -203,8 +203,8 @@ double PairCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                  int vflag, int *ilist, int *numneigh,
-                                  int **firstneigh)
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index 11af562f15..20bf6dc50d 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -192,8 +192,8 @@ void PairEAMAlloyGPU::init_style()
 /* ---------------------------------------------------------------------- */
 
 double PairEAMAlloyGPU::single(int i, int j, int itype, int jtype,
-                       double rsq, double factor_coul, double factor_lj,
-                       double &fforce)
+                               double rsq, double /* factor_coul */,
+                               double /* factor_lj */, double &fforce)
 {
   int m;
   double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
@@ -235,7 +235,7 @@ double PairEAMAlloyGPU::single(int i, int j, int itype, int jtype,
 /* ---------------------------------------------------------------------- */
 
 int PairEAMAlloyGPU::pack_forward_comm(int n, int *list, double *buf,
-                                  int pbc_flag,int *pbc)
+                                       int /* pbc_flag */, int * /* pbc */)
 {
   int i,j,m;
 
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index ef8dd09e23..821bb1af1c 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -192,8 +192,8 @@ void PairEAMFSGPU::init_style()
 /* ---------------------------------------------------------------------- */
 
 double PairEAMFSGPU::single(int i, int j, int itype, int jtype,
-                       double rsq, double factor_coul, double factor_lj,
-                       double &fforce)
+                            double rsq, double /* factor_coul */,
+                            double /* factor_lj */, double &fforce)
 {
   int m;
   double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
@@ -235,7 +235,7 @@ double PairEAMFSGPU::single(int i, int j, int itype, int jtype,
 /* ---------------------------------------------------------------------- */
 
 int PairEAMFSGPU::pack_forward_comm(int n, int *list, double *buf,
-                                  int pbc_flag,int *pbc)
+                                    int /* pbc_flag */, int * /* pbc */)
 {
   int i,j,m;
 
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index e2eb9daced..515a349ad2 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -195,8 +195,8 @@ void PairEAMGPU::init_style()
 /* ---------------------------------------------------------------------- */
 
 double PairEAMGPU::single(int i, int j, int itype, int jtype,
-                       double rsq, double factor_coul, double factor_lj,
-                       double &fforce)
+                          double rsq, double /* factor_coul */,
+                          double /* factor_lj */, double &fforce)
 {
   int m;
   double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
@@ -238,7 +238,7 @@ double PairEAMGPU::single(int i, int j, int itype, int jtype,
 /* ---------------------------------------------------------------------- */
 
 int PairEAMGPU::pack_forward_comm(int n, int *list, double *buf,
-                                  int pbc_flag,int *pbc)
+                                  int /* pbc_flag */, int * /* pbc */)
 {
   int i,j,m;
 
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index 8bd5eb073f..32b8b979cd 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -221,8 +221,9 @@ double PairGayBerneGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                  int *ilist, int *numneigh, int **firstneigh)
+void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag,
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index 8c806053d4..ebc9f88943 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -151,11 +151,10 @@ void PairLJCharmmCoulLongGPU::init_style()
 
   // Repeat cutsq calculation because done after call to init_style
 
-  double cut;
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
-        cut = init_one(i,j);
+        init_one(i,j);
     }
   }
 
@@ -219,7 +218,7 @@ double PairLJCharmmCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJCharmmCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                          int vflag, int *ilist,
+                                          int /* vflag */, int *ilist,
                                           int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype,itable;
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 214ff306db..797680c032 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -197,8 +197,8 @@ double PairLJClass2CoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJClass2CoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                       int vflag, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                          int /* vflag */, int *ilist,
+                                          int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 3cccb898cc..943d12b0fe 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -215,8 +215,8 @@ double PairLJCutCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJCutCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                       int vflag, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                       int /* vflag */, int *ilist,
+                                       int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index 04ffe245b2..46cf6f19bc 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -192,8 +192,9 @@ double PairLJCutCoulMSMGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutCoulMSMGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairLJCutCoulMSMGPU::cpu_compute(int start, int inum, int eflag,
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
   double fraction,table;
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
index 870dc8ba6d..b209fa0ee7 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@@ -216,7 +216,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
   double rsq,r,rinv,r2inv,r6inv;
   double forcecoulx,forcecouly,forcecoulz,fforce;
-  double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
+  double tixcoul,tiycoul,tizcoul;
   double fx,fy,fz,fdx,fdy,fdz,fax,fay,faz;
   double pdotp,pidotr,pjdotr,pre1,pre2,pre3;
   double grij,expm2,t,erfc;
@@ -378,14 +378,9 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl
           tixcoul = mu[i][1]*(zdiz + zaiz) - mu[i][2]*(zdiy + zaiy);
           tiycoul = mu[i][2]*(zdix + zaix) - mu[i][0]*(zdiz + zaiz);
           tizcoul = mu[i][0]*(zdiy + zaiy) - mu[i][1]*(zdix + zaix);
-          tjxcoul = mu[j][1]*(zdjz + zajz) - mu[j][2]*(zdjy + zajy);
-          tjycoul = mu[j][2]*(zdjx + zajx) - mu[j][0]*(zdjz + zajz);
-          tjzcoul = mu[j][0]*(zdjy + zajy) - mu[j][1]*(zdjx + zajx);
-
         } else {
           forcecoulx = forcecouly = forcecoulz = 0.0;
           tixcoul = tiycoul = tizcoul = 0.0;
-          tjxcoul = tjycoul = tjzcoul = 0.0;
         }
 
         // LJ interaction
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
index 49e8be5879..4161155980 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@@ -215,8 +215,8 @@ double PairLJExpandCoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJExpandCoulLongGPU::cpu_compute(int start, int inum, int eflag,
-                                       int vflag, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                       int /* vflag */, int *ilist,
+                                       int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index 5919b05466..e52577ee4c 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -172,8 +172,8 @@ double PairMIECutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairMIECutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairMIECutGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                                int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie;
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index 81ea7c818a..7abf78ff30 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -168,7 +168,7 @@ double PairMorseGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairMorseGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+void PairMorseGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
                                int *ilist, int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index 34bd0ec22f..b6fada0897 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -219,8 +219,9 @@ double PairRESquaredGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairRESquaredGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                  int *ilist, int *numneigh, int **firstneigh)
+void PairRESquaredGPU::cpu_compute(int start, int inum, int eflag,
+                                   int /* vflag */, int *ilist,
+                                   int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index cc0ea72633..eed1bd5db3 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -182,8 +182,8 @@ double PairSoftGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairSoftGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairSoftGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                              int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double r,rsq,arg,factor_lj;
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index c5aef996db..d0185b85e8 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -246,7 +246,7 @@ double PairTableGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairTableGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+void PairTableGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
                                int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype,itable;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index 40e8df3323..688e3ef4dc 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -186,8 +186,8 @@ double PairUFMGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                             int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,expuf,factor_lj;
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index 00dbac5f1e..84936f2c26 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -151,7 +151,7 @@ void PairVashishtaGPU::init_style()
   if (force->newton_pair != 0)
     error->all(FLERR,"Pair style vashishta/gpu requires newton pair off");
 
-  double *cutsq, *r0, *r0eps, *gamma, *eta;
+  double *cutsq, *r0, *gamma, *eta;
   double *lam1inv, *lam4inv, *zizj, *mbigd;
   double *dvrc, *big6w, *heta, *bigh;
   double *bigw, *c0, *costheta, *bigb;
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 0332e5f755..556dece7f8 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -179,8 +179,8 @@ double PairYukawaColloidGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairYukawaColloidGPU::cpu_compute(int start, int inum, int eflag,
-                                       int vflag, int *ilist, int *numneigh,
-                                       int **firstneigh) {
+                                       int /* vflag */, int *ilist,
+                                       int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,radi,radj;
   double r,rsq,rinv,screening,forceyukawa,factor;
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index dda4250f07..9d3ea6f5a7 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -170,8 +170,8 @@ double PairYukawaGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairYukawaGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairYukawaGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                                int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r2inv,r,rinv,screening,forceyukawa,factor;
diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp
index daca79c8e3..c9b8dd75a1 100644
--- a/src/GPU/pair_zbl_gpu.cpp
+++ b/src/GPU/pair_zbl_gpu.cpp
@@ -177,7 +177,7 @@ double PairZBLGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
                              int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index ca0f229068..6540dedf98 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -4988,7 +4988,7 @@ void PairBOP::read_table(char *filename)
       fgets(s,MAXLINE,fp);
       nws=0;
       ws=1;
-      for(j=0;j<strlen(s);j++) {
+      for(j=0;j<(int)strlen(s);j++) {
         if(ws==1) {
           if(isspace(s[j])) {
             ws=1;
@@ -5015,7 +5015,7 @@ void PairBOP::read_table(char *filename)
     nws=0;
     ws=1;
     fgets(s,MAXLINE,fp);
-    for(j=0;j<strlen(s);j++) {
+    for(j=0;j<(int)strlen(s);j++) {
       if(ws==1) {
         if(isspace(s[j])) {
           ws=1;
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 223129f7d6..afe00529f5 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -401,9 +401,9 @@ double PairPython::init_one(int, int)
 
 /* ---------------------------------------------------------------------- */
 
-double PairPython::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
-                         double &fforce)
+double PairPython::single(int /* i */, int /* j */, int itype, int jtype,
+                         double rsq, double /* factor_coul */,
+                         double factor_lj, double &fforce)
 {
   // with hybrid/overlay we might get called for skipped types
   if (skip_types[itype] || skip_types[jtype]) {
diff --git a/src/atom.cpp b/src/atom.cpp
index 9958fefc88..be4d12d52e 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -2290,7 +2290,7 @@ int Atom::memcheck(const char *str)
     return 0;
   }
 
-  if (strlen(memstr) + n >= memlength) {
+  if ((int)strlen(memstr) + n >= memlength) {
     memlength += DELTA_MEMSTR;
     memory->grow(memstr,memlength,"atom:memstr");
   }
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 3dd671ce2b..8e91a299e8 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -78,7 +78,6 @@ double ComputeReduceRegion::compute_one(int m, int flag)
     n = value2index[m];
   }
 
-  int aidx = argindex[m];
   int j = argindex[m];
 
   double one = 0.0;
diff --git a/src/pair.cpp b/src/pair.cpp
index cc066713c9..62d8f6049c 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -151,13 +151,13 @@ void Pair::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"table") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
       ncoultablebits = force->inumeric(FLERR,arg[iarg+1]);
-      if (ncoultablebits > sizeof(float)*CHAR_BIT)
+      if (ncoultablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"table/disp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
       ndisptablebits = force->inumeric(FLERR,arg[iarg+1]);
-      if (ndisptablebits > sizeof(float)*CHAR_BIT)
+      if (ndisptablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"tabinner") == 0) {
@@ -1695,7 +1695,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,
   if (sizeof(int) != sizeof(float))
     error->all(FLERR,"Bitmapped lookup tables require int/float be same size");
 
-  if (ntablebits > sizeof(float)*CHAR_BIT)
+  if (ntablebits > (int)sizeof(float)*CHAR_BIT)
     error->all(FLERR,"Too many total bits for bitmapped lookup table");
 
   if (inner >= outer)
@@ -1719,7 +1719,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,
 
   int nmantbits = ntablebits - nexpbits;
 
-  if (nexpbits > sizeof(float)*CHAR_BIT - FLT_MANT_DIG)
+  if (nexpbits > (int)sizeof(float)*CHAR_BIT - FLT_MANT_DIG)
     error->all(FLERR,"Too many exponent bits for lookup table");
   if (nmantbits+1 > FLT_MANT_DIG)
     error->all(FLERR,"Too many mantissa bits for lookup table");
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 373ba30151..4d7c855065 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1963,7 +1963,7 @@ void ReadData::parse_keyword(int first)
     }
     while (eof == 0 && done == 0) {
       int blank = strspn(line," \t\n\r");
-      if ((blank == strlen(line)) || (line[blank] == '#')) {
+      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
         if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       } else done = 1;
     }
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 82028d8316..73dc37f4cb 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -627,7 +627,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
     if ((ptr = strstr(&ep->d_name[nbegin],end)) == NULL) continue;
     if (strlen(end) == 0) ptr = ep->d_name + strlen(ep->d_name);
     *ptr = '\0';
-    if (strlen(&ep->d_name[nbegin]) < n) {
+    if ((int)strlen(&ep->d_name[nbegin]) < n) {
       strcpy(middle,&ep->d_name[nbegin]);
       if (ATOBIGINT(middle) > maxnum) maxnum = ATOBIGINT(middle);
     }

From 5c3e3f381bba628d781aa328b53745cc1ffff909 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Sun, 3 Feb 2019 09:13:37 -0800
Subject: [PATCH 257/405] added a groupmap

---
 src/USER-PHONON/dynamical_matrix.cpp | 124 ++++++++++++++++++---------
 src/USER-PHONON/dynamical_matrix.h   |   2 +
 2 files changed, 85 insertions(+), 41 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index 3271a6ee37..a7d8620d00 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -40,6 +40,7 @@ DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
 DynamicalMatrix::~DynamicalMatrix()
 {
     if (fp && me == 0) fclose(fp);
+    memory->destroy(groupmap);
     memory->destroy(dynmat);
     memory->destroy(final_dynmat);
     fp = NULL;
@@ -97,6 +98,13 @@ void DynamicalMatrix::setup()
 
     //modify->setup_pre_reverse(eflag,vflag);
     if (force->newton) comm->reverse_comm();
+
+    //if all then skip communication groupmap population
+    if (group->count(igroup) == atom->natoms)
+        for (int i=0; i<atom->natoms; i++)
+            groupmap[i] = i;
+    else
+        create_groupmap();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -126,6 +134,7 @@ void DynamicalMatrix::command(int narg, char **arg)
     if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
     groupbit = group->bitmask[igroup];
     dynlen = (group->count(igroup))*3;
+    memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
     memory->create(dynmat,int(dynlen),int(dynlen),"dynamic_matrix:dynmat");
     update->setupflag = 1;
 
@@ -246,8 +255,8 @@ void DynamicalMatrix::calculateMatrix()
     int local_jdx; // second local index
     int nlocal = atom->nlocal;
     bigint natoms = atom->natoms;
-    int *mask = atom->mask;
     int *type = atom->type;
+    int *gm = groupmap;
     double imass; // dynamical matrix element
     double *m = atom->mass;
     double **f = atom->f;
@@ -263,16 +272,15 @@ void DynamicalMatrix::calculateMatrix()
 
     for (int i=1; i<=natoms; i++){
         local_idx = atom->map(i);
-        //if (screen) fprintf(screen, "local idx = %i on proc %i with %i local\n",local_idx, comm->me, nlocal);
         if (local_idx >= 0){
             for (int alpha=0; alpha<3; alpha++){
                 displace_atom(local_idx, alpha, 1);
                 energy_force(0);
                 for (int j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0  && local_idx < nlocal){
+                    if (local_jdx >= 0 && local_idx < nlocal && gm[i-1] >= 0 && gm[j-1] >= 0){
                         for (int beta=0; beta<3; beta++){
-                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] += -f[j-1][beta];
+                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] += -f[j-1][beta];
                         }
                     }
                 }
@@ -280,21 +288,15 @@ void DynamicalMatrix::calculateMatrix()
                 energy_force(0);
                 for (int j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && local_idx < nlocal){
+                    if (local_jdx >= 0 && local_idx < nlocal && gm[i-1] >= 0 && gm[j-1] >= 0){
                         for (int beta=0; beta<3; beta++){
                             if (atom->rmass_flag == 1)
-                                imass = sqrt(m[i] * m[j]);
+                                imass = sqrt(m[local_idx] * m[local_jdx]);
                             else
-                                imass = sqrt(m[type[i]] * m[type[j]]);
-                            //dynmat has length dynlen
-                            //dynlen = (group->count(igroup))*3;
-                            //currently dynmat is being called to natoms*3
-                            //Also with this implementation
-                            //I am not recovering the correct dynamical matrix
-                            //if I have more than 1 core
-                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] -= -f[j-1][beta];
-                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] /= (2 * del * imass);
-                            dynmat[(i-1)*3+alpha][(j-1)*3+beta] *= conversion;
+                                imass = sqrt(m[type[local_idx]] * m[type[local_jdx]]);
+                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] -= -f[j-1][beta];
+                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] /= (2 * del * imass);
+                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] *= conversion;
                         }
                     }
                 }
@@ -367,31 +369,6 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
 
 void DynamicalMatrix::energy_force(int resetflag)
 {
-    //// check for reneighboring
-    //// always communicate since atoms move
-    //int nflag = neighbor->check_distance();
-//
-    //if (nflag == 0) {
-    ////if (comm->me == 0 && screen) fprintf(screen,"b\n");
-    //    timer->stamp();
-    //    comm->forward_comm();
-    //    timer->stamp(Timer::COMM);
-    ////if (comm->me == 0 && screen) fprintf(screen,"c\n");
-    //} else {
-    //    if (triclinic) domain->x2lamda(atom->nlocal);
-    //    domain->pbc();
-    //    if (domain->box_change) {
-    //        domain->reset_box();
-    //        comm->setup();
-    //        if (neighbor->style) neighbor->setup_bins();
-    //    }
-    //    timer->stamp();
-    //    comm->borders();
-    //    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-    //    timer->stamp(Timer::COMM);
-    //    neighbor->build(1);
-    //    timer->stamp(Timer::NEIGH);
-    //}
     force_clear();
 
     if (pair_compute_flag) {
@@ -489,3 +466,68 @@ void DynamicalMatrix::convert_units(const char *style)
     } else error->all(FLERR,"Units Type Conversion Not Found");
 
 }
+
+/* ---------------------------------------------------------------------- */
+
+void DynamicalMatrix::create_groupmap()
+{
+    //Create a group map which maps atom order onto group
+
+    int local_idx; // local index
+    int gid = 0; //group index
+    int nlocal = atom->nlocal;
+    int *mask = atom->mask;
+    bigint natoms = atom->natoms;
+    int *recv = new int[comm->nprocs];
+    int *displs = new int[comm->nprocs];
+    int *temp_groupmap = new int[natoms];
+
+    //find number of local atoms in the group (final_gid)
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if (mask[local_idx] & groupbit && local_idx < nlocal)
+            gid += 1; // gid at the end of loop is final_Gid
+    }
+    //create an array of length final_gid
+    int *sub_groupmap = new int[gid];
+
+    gid = 0;
+    //create a map between global atom id and group atom id for each proc
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if (mask[local_idx] & groupbit && local_idx < nlocal){
+            sub_groupmap[gid] = i;
+            gid += 1;
+        }
+    }
+
+    //populate arrays for Allgatherv
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i] = 0;
+    }
+    recv[comm->me] = gid;
+    MPI_Allreduce(recv,displs,4,MPI_INT,MPI_SUM,world);
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i]=displs[i];
+        if (i>0) displs[i] = displs[i-1]+recv[i-1];
+        else displs[i] = 0;
+    }
+
+    //combine subgroup maps into total temporary groupmap
+    MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world);
+    std::sort(temp_groupmap,temp_groupmap+group->count(igroup));
+
+    //populate member groupmap based on temp groupmap
+    for (int i=0; i<natoms; i++){
+        if (i==temp_groupmap[i]-1)
+            groupmap[i] = temp_groupmap[i]-1;
+        else
+            groupmap[i] = -1;
+    }
+
+    //free that memory!
+    delete[] recv;
+    delete[] displs;
+    delete[] sub_groupmap;
+    delete[] temp_groupmap;
+}
diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h
index 237c3f7d27..3bcca5be02 100644
--- a/src/USER-PHONON/dynamical_matrix.h
+++ b/src/USER-PHONON/dynamical_matrix.h
@@ -42,6 +42,7 @@ namespace LAMMPS_NS {
     private:
         void options(int, char **);
         void calculateMatrix();
+        void create_groupmap();
         void writeMatrix();
         void convert_units(const char *style);
         void displace_atom(int local_idx, int direction, int magnitude);
@@ -55,6 +56,7 @@ namespace LAMMPS_NS {
         int scaleflag;
         int me;
         bigint dynlen;
+        int *groupmap;
         double **dynmat;
         double **final_dynmat;
 

From a9b0fb9e9d42fd7f54ee0d36426562eec96c3dc4 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 3 Feb 2019 12:43:48 -0600
Subject: [PATCH 258/405] Some adjustments to kim Install.py

---
 lib/kim/Install.py | 165 +++++++++++++++++++++------------------------
 1 file changed, 77 insertions(+), 88 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index e7e2128f48..544fe2b65d 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -1,46 +1,43 @@
 #!/usr/bin/env python
 
-# install.py tool to download, compile, and setup the kim-api library
-# used to automate the steps described in the README file in this dir
+"""
+Install.py tool to download, compile, and setup the kim-api library
+used to automate the steps described in the README file in this dir
+"""
 
 from __future__ import print_function
-import sys,os,re,subprocess,shutil
+import sys, os, subprocess, shutil
+from argparse import ArgumentParser
+
 sys.path.append('..')
-from install_helpers import error,fullpath,which,geturl
+from install_helpers import fullpath, geturl
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
+
+# settings
+
+thisdir = fullpath('.')
+version = "kim-api-v2-2.0.0-beta.3"
 
 # help message
 
-help = """
-Syntax from src dir: make lib-kim args="-b -v version -a kim-name"
+HELP = """
+Syntax from src dir: make lib-kim args="-b -v version  -a kim-name"
                  or: make lib-kim args="-b -a everything"
                  or: make lib-kim args="-n -a kim-name"
-                 or: make lib-kim args="-p /home/bob/kim -a kim-name"
-Syntax from lib dir: python Install.py -b -v version -a kim-name
+                 or: make lib-kim args="-p /usr/local/open-kim -a kim-name"
+Syntax from lib dir: python Install.py -b -v version  -a kim-name
                  or: python Install.py -b -a everything
                  or: python Install.py -n -a kim-name
-                 or: python Install.py -p /home/bob/kim -a kim-name
-
-specify one or more options, order does not matter
-
-  -v = version of KIM API library to use
-       default = kim-api-v2.0.0-beta.3 (current as of December 2018)
-  -b = download and build base KIM API library with example Models
-       this will delete any previous installation in the current folder
-  -n = do NOT download and build base KIM API library.
-       Use an existing installation
-  -p = specify install prefix of KIM API installation (implies -n)
-  -a = add single KIM model or model driver with kim-name
-       to existing KIM API lib (see example below).
-       If kim-name = everything, then rebuild KIM API library with
-       *all* available OpenKIM Models (make take a long time).
-  -vv = be more verbose about what is happening while the script runs
+                 or: python Install.py -p /usr/local/open-kim -a kim-name
 
 Examples:
 
 make lib-kim args="-b" # install KIM API lib with only example models
-make lib-kim args="-a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002"  # Ditto plus one model
+make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005"   # only add one model or model driver
+make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"    # only add one model or model driver
 
 See the list of KIM model drivers here:
 https://openkim.org/kim-items/model-drivers/alphabetical
@@ -53,62 +50,49 @@ https://openkim.org/kim-api
 in the "What is in the KIM API source package?" section
 """
 
-# parse args
+pgroup = parser.add_mutually_exclusive_group()
+pgroup.add_argument("-b", "--build", action="store_true",
+                    help="download and build base KIM API library with example Models.")
+pgroup.add_argument("-n", "--nobuild", action="store_true",
+                    help="use the previously downloaded and compiled base KIM API.")
+pgroup.add_argument("-p", "--path",
+                    help="specify location of existing KIM API installation.")
+parser.add_argument("-v", "--version", default=version,
+                    help="set version of KIM API library to download and build (default: %s)" % version)
+parser.add_argument("-a", "--add",
+                    help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)")
+parser.add_argument("-vv", "--verbose", action="store_true",
+                    help="be more verbose about is happening while this script runs")
 
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error(help=help)
+args = parser.parse_args()
 
-thisdir = fullpath('.')
-version = "kim-api-v2-2.0.0-beta.3"
+# print help message and exit, if neither build nor path options are given
+if not args.build and not args.path and not args.nobuild:
+  parser.print_help()
+  sys.exit(HELP)
 
-buildflag = False
+buildflag = args.build
+pathflag = args.path is not None
+addflag = args.add is not None
+addmodelname = args.add
 everythingflag = False
-addflag = False
-verboseflag = False
-pathflag = False
+if addflag and addmodelname == "everything":
+  everythingflag = True
+  buildflag = True
+verboseflag = args.verbose
 
-iarg = 0
-while iarg < len(args):
-  if args[iarg] == "-v":
-    if iarg+2 > len(args): error(help=help)
-    version = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    buildflag = True
-    iarg += 1
-  elif args[iarg] == "-n":
-    buildflag = False
-    iarg += 1
-  elif args[iarg] == "-p":
-    if iarg+2 > len(args): error(help=help)
-    kimdir = fullpath(args[iarg+1])
-    pathflag = True
-    buildflag = False
-    iarg += 2
-  elif args[iarg] == "-a":
-    addflag = True
-    if iarg+2 > len(args): error(help=help)
-    addmodelname = args[iarg+1]
-    if addmodelname == "everything":
-      buildflag = True
-      everythingflag = True
-      addflag = False
-    iarg += 2
-  elif args[iarg] == "-vv":
-    verboseflag = True
-    iarg += 1
-  else: error(help=help)
+if pathflag:
+  buildflag = False
+  kimdir = args.path
+  if not os.path.isdir(kimdir):
+    sys.exit("KIM API path %s does not exist" % kimdir)
+  kimdir = fullpath(kimdir)
 
 url = "https://s3.openkim.org/kim-api/%s.txz" % version
 
 # set KIM API directory
 
 if pathflag:
-  if not os.path.isdir(kimdir):
-    print("\nkim-api is not installed at %s" % kimdir)
-    error(help=help)
-
   # configure LAMMPS to use existing kim-api installation
   with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
     pffile.write("%s" % kimdir)
@@ -116,6 +100,8 @@ if pathflag:
   print("Created %s/kim-prefix.txt\n  using %s" % (thisdir,kimdir))
 else:
   kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
+  if args.nobuild and not os.path.isdir(kimdir):
+    sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b")
 
 # download KIM tarball, unpack, build KIM
 if buildflag:
@@ -136,10 +122,10 @@ if buildflag:
   # download entire kim-api tarball
 
   print("Downloading kim-api tarball ...")
-  geturl(url,"%s/%s.txz" % (thisdir,version))
+  geturl(url, "%s/%s.txz" % (thisdir, version))
   print("Unpacking kim-api tarball ...")
-  cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # configure kim-api
 
@@ -150,29 +136,32 @@ if buildflag:
 
   # build kim-api
   print("Building kim-api ...")
-  cmd = 'cd "%s/%s/build" && make' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print(txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
 
   # install kim-api
 
   print("Installing kim-api ...")
-  cmd = 'cd "%s/%s/build" && make install' % (thisdir,version)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print(txt.decode("UTF-8"))
+  cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))
 
   # remove source files
 
   print("Removing kim-api source and build files ...")
-  cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version)
+  subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # add all OpenKIM models, if desired
   if everythingflag:
     print("Adding all OpenKIM models, this will take a while ...")
     cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir)
-    txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-    if verboseflag: print(txt.decode("UTF-8"))
+    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+    if verboseflag:
+      print(txt.decode("UTF-8"))
 
 # add single OpenKIM model
 if addflag:
@@ -183,10 +172,10 @@ if addflag:
     kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
 
   if not os.path.isdir(kimdir):
-    print("\nkim-api is not installed")
-    error(help=help)
+    sys.exit("\nkim-api is not installed")
 
   # download single model
   cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
-  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-  if verboseflag: print (txt.decode("UTF-8"))
+  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
+  if verboseflag:
+    print(txt.decode("UTF-8"))

From b9d8b5f501d94034632333d988c1adb686ba3f49 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <janssen@mpie.de>
Date: Mon, 4 Feb 2019 09:23:29 +0100
Subject: [PATCH 259/405] lib extension for Mac Os X

---
 python/lammps.py | 13 +++++++++----
 1 file changed, 9 insertions(+), 4 deletions(-)

diff --git a/python/lammps.py b/python/lammps.py
index c393ee7ec7..3d5fc7a6b2 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -85,14 +85,19 @@ class lammps(object):
     # fall back to loading with a relative path,
     #   typically requires LD_LIBRARY_PATH to be set appropriately
 
+    if sys.platform == 'darwin':
+      lib_ext = ".dylib"
+    else:
+      lib_ext = ".so"
+
     if not self.lib:
       try:
-        if not name: self.lib = CDLL(join(modpath,"liblammps.so"),RTLD_GLOBAL)
-        else: self.lib = CDLL(join(modpath,"liblammps_%s.so" % name),
+        if not name: self.lib = CDLL(join(modpath,"liblammps" + lib_ext),RTLD_GLOBAL)
+        else: self.lib = CDLL(join(modpath,"liblammps_%s" % name + lib_ext),
                               RTLD_GLOBAL)
       except:
-        if not name: self.lib = CDLL("liblammps.so",RTLD_GLOBAL)
-        else: self.lib = CDLL("liblammps_%s.so" % name,RTLD_GLOBAL)
+        if not name: self.lib = CDLL("liblammps" + lib_ext,RTLD_GLOBAL)
+        else: self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL)
 
     # define ctypes API for each library method
     # NOTE: should add one of these for each lib function

From 9915a6725f3c8ec3e66a86d8d49c1eb502d599db Mon Sep 17 00:00:00 2001
From: Theophile Chirac <tchirac@iram-he-006639.extra.cea.fr>
Date: Mon, 4 Feb 2019 17:21:59 +0100
Subject: [PATCH 260/405] Commit JT 020419 - correct in magelec (if ii<n) -
 check correct, apply it to other pairs

---
 src/SPIN/pair_spin_exchange.cpp |  2 +-
 src/SPIN/pair_spin_magelec.cpp  | 77 ++++++++++++++++++---------------
 src/SPIN/pair_spin_magelec.h    |  2 +-
 3 files changed, 44 insertions(+), 37 deletions(-)

diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 8cd9d33abd..67229c2423 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -97,7 +97,7 @@ void PairSpinExchange::settings(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   set coeffs for one or more type spin pairs (only one for now)
+   set coeffs for one or more type spin pairs
 ------------------------------------------------------------------------- */
 
 void PairSpinExchange::coeff(int narg, char **arg)
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index 570c995754..f85d69e222 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -142,7 +142,6 @@ void PairSpinMagelec::coeff(int narg, char **arg)
   }
   if (count == 0)
     error->all(FLERR,"Incorrect args in pair_style command");
-
 }
 
 /* ----------------------------------------------------------------------
@@ -287,7 +286,7 @@ void PairSpinMagelec::compute(int eflag, int vflag)
       // compute me interaction
 
       if (rsq <= local_cut2) {
-        compute_magelec(i,j,rsq,eij,fmi,spj);
+        compute_magelec(i,j,eij,fmi,spj);
         if (lattice_flag) {
           compute_magelec_mech(i,j,fi,spi,spj);
         }
@@ -332,55 +331,63 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,jnum,itype,jtype;
+  int i,j,inum,jnum,itype,jtype;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
+  inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  i = ilist[ii];
-  itype = type[i];
+  // compute pair if  
 
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
+  if (ii < inum) {
 
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
-
-  for (int jj = 0; jj < jnum; jj++) {
-
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-    local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
-
-    spj[0] = sp[j][0];
-    spj[1] = sp[j][1];
-    spj[2] = sp[j][2];
-
-    delx = xi[0] - x[j][0];
-    dely = xi[1] - x[j][1];
-    delz = xi[2] - x[j][2];
-    rsq = delx*delx + dely*dely + delz*delz;
-    inorm = 1.0/sqrt(rsq);
-    eij[0] = -inorm*delx;
-    eij[1] = -inorm*dely;
-    eij[2] = -inorm*delz;
-
-    if (rsq <= local_cut2) {
-      compute_magelec(i,j,rsq,eij,fmi,spj);
+    i = ilist[ii];
+    itype = type[i];
+    
+    xi[0] = xi[1] = xi[2] = 0.0;
+    xi[0] = x[i][0];
+    xi[1] = x[i][1];
+    xi[2] = x[i][2];
+    
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    
+    for (int jj = 0; jj < jnum; jj++) {
+    
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+      local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
+    
+      spj[0] = sp[j][0];
+      spj[1] = sp[j][1];
+      spj[2] = sp[j][2];
+    
+      delx = xi[0] - x[j][0];
+      dely = xi[1] - x[j][1];
+      delz = xi[2] - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      inorm = 1.0/sqrt(rsq);
+      eij[0] = -inorm*delx;
+      eij[1] = -inorm*dely;
+      eij[2] = -inorm*delz;
+    
+      if (rsq <= local_cut2) {
+        compute_magelec(i,j,eij,fmi,spj);
+      }
+    }
+  
     }
-  }
 
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinMagelec::compute_magelec(int i, int j, double /*rsq*/, double eij[3], double fmi[3], double spj[3])
+void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3], double spj[3])
 {
   int *type = atom->type;
   int itype, jtype;
diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h
index ce13476271..5e72a4c35e 100644
--- a/src/SPIN/pair_spin_magelec.h
+++ b/src/SPIN/pair_spin_magelec.h
@@ -37,7 +37,7 @@ class PairSpinMagelec : public PairSpin {
   void compute(int, int);
   void compute_single_pair(int, double *);
 
-  void compute_magelec(int, int, double, double *, double *, double *);
+  void compute_magelec(int, int, double *, double *, double *);
   void compute_magelec_mech(int, int, double *, double *, double *);
 
   void write_restart(FILE *);

From e00757e1082f1252dadc54633ba01c2ffc93ae7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Feb 2019 14:23:29 -0500
Subject: [PATCH 261/405] support utils:sfgets()

---
 src/GPU/pair_eam_alloy_gpu.cpp | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index 11af562f15..abca88a597 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -29,6 +29,8 @@
 #include "neigh_request.h"
 #include "gpu_extra.h"
 #include "domain.h"
+#include "utils.h"
+
 
 using namespace LAMMPS_NS;
 
@@ -374,10 +376,10 @@ void PairEAMAlloyGPU::read_file(char *filename)
 
   int n;
   if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
+    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
     n = strlen(line) + 1;
   }
   MPI_Bcast(&n,1,MPI_INT,0,world);
@@ -402,7 +404,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
   delete [] words;
 
   if (me == 0) {
-    fgets(line,MAXLINE,fptr);
+    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
     sscanf(line,"%d %lg %d %lg %lg",
            &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
   }
@@ -422,7 +424,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
   int i,j,tmp;
   for (i = 0; i < file->nelements; i++) {
     if (me == 0) {
-      fgets(line,MAXLINE,fptr);
+      utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
       sscanf(line,"%d %lg",&tmp,&file->mass[i]);
     }
     MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);

From 7e1f760b7232251696504e0cc5e3d15243457b3b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Feb 2019 14:24:53 -0500
Subject: [PATCH 262/405] rename python.h to lmppython.h and correspondingly
 python.cpp to lmppython.cpp

---
 src/PYTHON/fix_python_invoke.cpp  | 2 +-
 src/PYTHON/fix_python_move.cpp    | 2 +-
 src/PYTHON/pair_python.cpp        | 2 +-
 src/PYTHON/python_impl.cpp        | 2 +-
 src/lammps.cpp                    | 2 +-
 src/{python.cpp => lmppython.cpp} | 2 +-
 src/{python.h => lmppython.h}     | 0
 src/variable.cpp                  | 2 +-
 8 files changed, 7 insertions(+), 7 deletions(-)
 rename src/{python.cpp => lmppython.cpp} (99%)
 rename src/{python.h => lmppython.h} (100%)

diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 199dd94f3d..280c2d91e2 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -24,7 +24,7 @@
 #include "update.h"
 #include "respa.h"
 #include "error.h"
-#include "python.h"
+#include "lmppython.h"
 #include "python_compat.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index b330ab7945..ec21dbeadd 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -25,7 +25,7 @@
 #include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
-#include "python.h"
+#include "lmppython.h"
 #include "error.h"
 #include "python_compat.h"
 
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 223129f7d6..02c82535fe 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -26,7 +26,7 @@
 #include "memory.h"
 #include "update.h"
 #include "neigh_list.h"
-#include "python.h"
+#include "lmppython.h"
 #include "error.h"
 #include "python_compat.h"
 
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index cc5edaf3f5..aaa4f74c69 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -16,7 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include "python.h"
+#include "lmppython.h"
 #include "force.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 944033264c..f4fd69bf0d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -46,7 +46,7 @@
 #include "accelerator_kokkos.h"
 #include "accelerator_omp.h"
 #include "timer.h"
-#include "python.h"
+#include "lmppython.h"
 #include "version.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/python.cpp b/src/lmppython.cpp
similarity index 99%
rename from src/python.cpp
rename to src/lmppython.cpp
index e32e2a161c..7c6a490c24 100644
--- a/src/python.cpp
+++ b/src/lmppython.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "python.h"
+#include "lmppython.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/python.h b/src/lmppython.h
similarity index 100%
rename from src/python.h
rename to src/lmppython.h
diff --git a/src/variable.cpp b/src/variable.cpp
index 2b15e1570f..56924c507b 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -34,7 +34,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 #include "atom_masks.h"
-#include "python.h"
+#include "lmppython.h"
 #include "memory.h"
 #include "info.h"
 #include "error.h"

From 0c4e76ce846d5f27f7de63e998c0dccca56ea693 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Feb 2019 11:55:02 +0100
Subject: [PATCH 263/405] bugfix for fix qeq/reax to make it usable without
 pair reax/c

---
 src/USER-REAXC/fix_qeq_reax.cpp | 21 +++++++--------------
 1 file changed, 7 insertions(+), 14 deletions(-)

diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 6f0b93235f..b37c8fff83 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -126,14 +126,12 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
   reaxc = NULL;
   reaxc = (PairReaxC *) force->pair_match("reax/c",0);
 
-  if (reaxc) {
-    s_hist = t_hist = NULL;
-    grow_arrays(atom->nmax);
-    atom->add_callback(0);
-    for (int i = 0; i < atom->nmax; i++)
-      for (int j = 0; j < nprev; ++j)
-        s_hist[i][j] = t_hist[i][j] = 0;
-  }
+  s_hist = t_hist = NULL;
+  grow_arrays(atom->nmax);
+  atom->add_callback(0);
+  for (int i = 0; i < atom->nmax; i++)
+    for (int j = 0; j < nprev; ++j)
+      s_hist[i][j] = t_hist[i][j] = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -557,17 +555,11 @@ void FixQEqReax::init_matvec()
       b_s[i]      = -chi[ atom->type[i] ];
       b_t[i]      = -1.0;
 
-      /* linear extrapolation for s & t from previous solutions */
-      //s[i] = 2 * s_hist[i][0] - s_hist[i][1];
-      //t[i] = 2 * t_hist[i][0] - t_hist[i][1];
-
       /* quadratic extrapolation for s & t from previous solutions */
-      //s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
       t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]);
 
       /* cubic extrapolation for s & t from previous solutions */
       s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
-      //t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]);
     }
   }
 
@@ -615,6 +607,7 @@ void FixQEqReax::compute_H()
 
       for (jj = 0; jj < jnum; jj++) {
         j = jlist[jj];
+        j &= NEIGHMASK;
 
         dx = x[j][0] - x[i][0];
         dy = x[j][1] - x[i][1];

From c42b269803d67a70a3d4009d43fb0aa75d2166d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Feb 2019 16:18:55 +0100
Subject: [PATCH 264/405] convert several more table styles to use
 utils::sfgets()

---
 src/MOLECULE/angle_table.cpp         | 31 +++++++++++++++++++---------
 src/MOLECULE/bond_table.cpp          | 21 +++++++++----------
 src/USER-MISC/dihedral_table.cpp     | 28 ++++++++++---------------
 src/USER-MISC/dihedral_table_cut.cpp | 27 ++++++++++--------------
 4 files changed, 53 insertions(+), 54 deletions(-)

diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index 2867865497..6c1af54dcf 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -27,6 +27,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -381,17 +382,18 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
     if (strspn(line," \t\n") == strlen(line)) continue;    // blank line
     if (line[0] == '#') continue;                          // comment
     char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
+    if (strcmp(word,keyword) == 0) break;            // matching keyword
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section
     param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
-    for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+    for (int i = 0; i < tb->ninput; i++)
+      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   }
 
   // read args on 2nd line of section
   // allocate table arrays for file values
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   param_extract(tb,line);
   memory->create(tb->afile,tb->ninput,"angle:afile");
   memory->create(tb->efile,tb->ninput,"angle:efile");
@@ -399,15 +401,24 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
 
   // read a,e,f table values from file
 
-  int itmp;
-  fgets(line,MAXLINE,fp);
+  int cerror = 0;
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   for (int i = 0; i < tb->ninput; i++) {
-    fgets(line,MAXLINE,fp);
-    sscanf(line,"%d %lg %lg %lg",
-      &itmp,&tb->afile[i],&tb->efile[i],&tb->ffile[i]);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+    if (3 != sscanf(line,"%*d %lg %lg %lg",
+                    &tb->afile[i],&tb->efile[i],&tb->ffile[i])) ++cerror;
   }
 
   fclose(fp);
+
+  // warn if data was read incompletely, e.g. columns were missing
+
+  if (cerror) {
+    char str[128];
+    sprintf(str,"%d of %d lines in table were incomplete or could not be"
+            " parsed completely",cerror,tb->ninput);
+    error->warning(FLERR,str);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 392904149d..c75779922a 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -26,6 +26,7 @@
 #include "force.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -310,17 +311,18 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
     if (strspn(line," \t\n\r") == strlen(line)) continue;    // blank line
     if (line[0] == '#') continue;                          // comment
     char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
+    if (strcmp(word,keyword) == 0) break;            // matching keyword
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section
     param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
-    for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+    for (int i = 0; i < tb->ninput; i++)
+      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   }
 
   // read args on 2nd line of section
   // allocate table arrays for file values
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   param_extract(tb,line);
   memory->create(tb->rfile,tb->ninput,"bond:rfile");
   memory->create(tb->efile,tb->ninput,"bond:efile");
@@ -328,16 +330,15 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
 
   // read r,e,f table values from file
 
-  int itmp;
   int cerror = 0;
   int r0idx = -1;
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   for (int i = 0; i < tb->ninput; i++) {
     if (NULL == fgets(line,MAXLINE,fp))
       error->one(FLERR,"Premature end of file in bond table");
-    if (4 != sscanf(line,"%d %lg %lg %lg",
-                    &itmp,&tb->rfile[i],&tb->efile[i],&tb->ffile[i])) ++cerror;
+    if (3 != sscanf(line,"%*d %lg %lg %lg",
+                    &tb->rfile[i],&tb->efile[i],&tb->ffile[i])) ++cerror;
     if (tb->efile[i] < emin) {
       emin = tb->efile[i];
       r0idx = i;
@@ -369,8 +370,6 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
     fright = - (enext-e) / (rnext-r);
     if (f < fleft && f < fright) ferror++;
     if (f > fleft && f > fright) ferror++;
-    //printf("Values %d: %g %g %g\n",i,r,e,f);
-    //printf("  secant %d %d %g: %g %g %g\n",i,ferror,r,fleft,fright,f);
   }
 
   if (ferror) {
diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp
index f84814cc5e..e221a54a82 100644
--- a/src/USER-MISC/dihedral_table.cpp
+++ b/src/USER-MISC/dihedral_table.cpp
@@ -35,6 +35,7 @@
 #include "memory.h"
 #include "error.h"
 #include "dihedral_table.h"
+#include "utils.h"
 
 #include "math_const.h"
 #include "math_extra.h"
@@ -51,7 +52,7 @@ using namespace MathExtra;
 // ------------------------------------------------------------------------
 
 // -------------------------------------------------------------------
-// ---------    The function was stolen verbatim from the    ---------
+// ---------    The function was taken verbatim from the    ---------
 // ---------    GNU Scientific Library (GSL, version 1.15)   ---------
 // -------------------------------------------------------------------
 
@@ -1090,18 +1091,18 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
     if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line
     if (line[0] == '#') continue;                          // comment
     char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
+    if (strcmp(word,keyword) == 0) break;            // matching keyword
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section
     param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
     for (int i = 0; i < tb->ninput; i++)
-      fgets(line,MAXLINE,fp);
+      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   }
 
   // read args on 2nd line of section
   // allocate table arrays for file values
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   param_extract(tb,line);
   memory->create(tb->phifile,tb->ninput,"dihedral:phifile");
   memory->create(tb->efile,tb->ninput,"dihedral:efile");
@@ -1111,9 +1112,8 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
 
   int itmp;
   for (int i = 0; i < tb->ninput; i++) {
-    // Read the next line.  Make sure the file is long enough.
-    if (! fgets(line,MAXLINE,fp))
-      error->one(FLERR, "Dihedral table does not contain enough entries.");
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+
     // Skip blank lines and delete text following a '#' character
     char *pe = strchr(line, '#');
     if (pe != NULL) *pe = '\0'; //terminate string at '#' character
@@ -1123,15 +1123,10 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
     if (*pc != '\0') { //If line is not a blank line
       stringstream line_ss(line);
       if (tb->f_unspecified) {
-        //sscanf(line,"%d %lg %lg",
-        //       &itmp,&tb->phifile[i],&tb->efile[i]);
         line_ss >> itmp;
         line_ss >> tb->phifile[i];
         line_ss >> tb->efile[i];
-      }
-      else {
-        //sscanf(line,"%d %lg %lg %lg",
-        //       &itmp,&tb->phifile[i],&tb->efile[i],&tb->ffile[i]);
+      } else {
         line_ss >> itmp;
         line_ss >> tb->phifile[i];
         line_ss >> tb->efile[i];
@@ -1145,8 +1140,7 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
           err_msg << "\n   (This sometimes occurs if users forget to specify the \"NOF\" option.)\n";
         error->one(FLERR, err_msg.str().c_str());
       }
-    }
-    else //if it is a blank line, then skip it.
+    } else //if it is a blank line, then skip it.
       i--;
   } //for (int i = 0; (i < tb->ninput) && fp; i++) {
 
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index 963364d289..6ebe094e50 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -37,6 +37,7 @@
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -45,7 +46,7 @@ using namespace MathExtra;
 
 
 static const char cite_dihedral_tablecut[] =
-  "dihedral_style  tablecut  command:\n\n"
+  "dihedral_style  table/cut  command:\n\n"
   "@Article{Salerno17,\n"
   " author =  {K. M. Salerno and N. Bernstein},\n"
   " title =   {Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers},\n"
@@ -66,7 +67,7 @@ static const char cite_dihedral_tablecut[] =
 // ------------------------------------------------------------------------
 
 // -------------------------------------------------------------------
-// ---------    The function was stolen verbatim from the    ---------
+// ---------    The function was taken verbatim from the    ---------
 // ---------    GNU Scientific Library (GSL, version 1.15)   ---------
 // -------------------------------------------------------------------
 
@@ -1151,17 +1152,17 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
     if (line[0] == '#') continue;                          // comment
     char *word = strtok(line," \t\n\r");
     if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);                         // no match, skip section
     param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
     for (int i = 0; i < tb->ninput; i++)
-      fgets(line,MAXLINE,fp);
+      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   }
 
   // read args on 2nd line of section
   // allocate table arrays for file values
 
-  fgets(line,MAXLINE,fp);
+  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
   param_extract(tb,line);
   memory->create(tb->phifile,tb->ninput,"dihedral:phifile");
   memory->create(tb->efile,tb->ninput,"dihedral:efile");
@@ -1172,8 +1173,8 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
   int itmp;
   for (int i = 0; i < tb->ninput; i++) {
     // Read the next line.  Make sure the file is long enough.
-    if (! fgets(line,MAXLINE,fp))
-      error->one(FLERR, "Dihedral table does not contain enough entries.");
+    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
+
     // Skip blank lines and delete text following a '#' character
     char *pe = strchr(line, '#');
     if (pe != NULL) *pe = '\0'; //terminate string at '#' character
@@ -1183,15 +1184,10 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
     if (*pc != '\0') { //If line is not a blank line
       stringstream line_ss(line);
       if (tb->f_unspecified) {
-        //sscanf(line,"%d %lg %lg",
-        //       &itmp,&tb->phifile[i],&tb->efile[i]);
         line_ss >> itmp;
         line_ss >> tb->phifile[i];
         line_ss >> tb->efile[i];
-      }
-      else {
-        //sscanf(line,"%d %lg %lg %lg",
-        //       &itmp,&tb->phifile[i],&tb->efile[i],&tb->ffile[i]);
+      } else {
         line_ss >> itmp;
         line_ss >> tb->phifile[i];
         line_ss >> tb->efile[i];
@@ -1205,8 +1201,7 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
           err_msg << "\n   (This sometimes occurs if users forget to specify the \"NOF\" option.)\n";
         error->one(FLERR, err_msg.str().c_str());
       }
-    }
-    else //if it is a blank line, then skip it.
+    } else //if it is a blank line, then skip it.
       i--;
   } //for (int i = 0; (i < tb->ninput) && fp; i++) {
 

From 0eef5ebaa353aeb28131a5e2c9159eecd13df1c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Feb 2019 17:04:54 +0100
Subject: [PATCH 265/405] add support for using utils::sfgets() to pair style
 adp

---
 src/MANYBODY/pair_adp.cpp | 27 ++++++++++++++-------------
 src/MANYBODY/pair_adp.h   |  2 +-
 2 files changed, 15 insertions(+), 14 deletions(-)

diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index 7b48522e84..4fd19a36c4 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -28,6 +28,7 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -561,10 +562,10 @@ void PairADP::read_file(char *filename)
 
   int n;
   if (me == 0) {
-    fgets(line,MAXLINE,fp);
-    fgets(line,MAXLINE,fp);
-    fgets(line,MAXLINE,fp);
-    fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
     n = strlen(line) + 1;
   }
   MPI_Bcast(&n,1,MPI_INT,0,world);
@@ -589,7 +590,7 @@ void PairADP::read_file(char *filename)
   delete [] words;
 
   if (me == 0) {
-    fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
     sscanf(line,"%d %lg %d %lg %lg",
            &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
   }
@@ -613,32 +614,32 @@ void PairADP::read_file(char *filename)
   int i,j,tmp;
   for (i = 0; i < file->nelements; i++) {
     if (me == 0) {
-      fgets(line,MAXLINE,fp);
+      utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
       sscanf(line,"%d %lg",&tmp,&file->mass[i]);
     }
     MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fp,file->nrho,&file->frho[i][1]);
+    if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]);
     MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
-    if (me == 0) grab(fp,file->nr,&file->rhor[i][1]);
+    if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]);
     MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
   }
 
   for (i = 0; i < file->nelements; i++)
     for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]);
+      if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]);
       MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
     }
 
   for (i = 0; i < file->nelements; i++)
     for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,file->nr,&file->u2r[i][j][1]);
+      if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]);
       MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
     }
 
   for (i = 0; i < file->nelements; i++)
     for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,file->nr,&file->w2r[i][j][1]);
+      if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]);
       MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
     }
 
@@ -918,14 +919,14 @@ void PairADP::interpolate(int n, double delta, double *f, double **spline)
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void PairADP::grab(FILE *fp, int n, double *list)
+void PairADP::grab(FILE *fp, char *filename, int n, double *list)
 {
   char *ptr;
   char line[MAXLINE];
 
   int i = 0;
   while (i < n) {
-    fgets(line,MAXLINE,fp);
+    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
     ptr = strtok(line," \t\n\r\f");
     list[i++] = atof(ptr);
     while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);
diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h
index e4f8275639..360e910c2a 100644
--- a/src/MANYBODY/pair_adp.h
+++ b/src/MANYBODY/pair_adp.h
@@ -82,7 +82,7 @@ class PairADP : public Pair {
   void allocate();
   void array2spline();
   void interpolate(int, double, double *, double **);
-  void grab(FILE *, int, double *);
+  void grab(FILE *, char *, int, double *);
 
   void read_file(char *);
   void file2array();

From d7c2ecadad833d7101b860b9ff6d19fab498a71c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Feb 2019 17:05:49 +0100
Subject: [PATCH 266/405] add support for using utils::sfgets() to pair style
 airebo and check whether sscanf() was parsing numbers correctly

---
 src/MANYBODY/pair_airebo.cpp | 596 +++++++++++++++++++++--------------
 1 file changed, 363 insertions(+), 233 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 067eb1634f..4955adaecb 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -38,6 +38,7 @@
 #include "math_special.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -3368,8 +3369,12 @@ void PairAIREBO::read_file(char *filename)
 
   // read file on proc 0
 
+  int cerror = 0;
+  int numpar = 0;
+  FILE *fp = NULL;
+
   if (me == 0) {
-    FILE *fp = force->open_potential(filename);
+    fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       if (morseflag)
@@ -3382,296 +3387,402 @@ void PairAIREBO::read_file(char *filename)
     // skip initial comment lines
 
     while (1) {
-      fgets(s,MAXLINE,fp);
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
       if (s[0] != '#') break;
     }
 
     // read parameters
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmin_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmin_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmin_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmax_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmax_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmax_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmaxp_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmaxp_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcmaxp_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&smin);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Nmin);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Nmax);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&NCmin);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&NCmax);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Q_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Q_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Q_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&alpha_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&alpha_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&alpha_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&A_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&A_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&A_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CC1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CC2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CC3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CH1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CH2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_CH3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_HH1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_HH2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&BIJc_HH3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CC1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CC2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CC3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CH1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CH2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_CH3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_HH1);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_HH2);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&Beta_HH3);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rho_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rho_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rho_HH);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmin_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmin_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmin_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmax_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmax_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmax_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmaxp_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmaxp_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcmaxp_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&smin)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Nmin)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Nmax)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&NCmin)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&NCmax)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Q_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Q_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Q_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&alpha_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&alpha_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&alpha_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&A_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&A_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&A_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CC1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CC2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CC3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CH1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CH2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_CH3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_HH1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_HH2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&BIJc_HH3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CC1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CC2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CC3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CH1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CH2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_CH3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_HH1)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_HH2)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&Beta_HH3)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rho_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rho_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rho_HH)) ++cerror;
 
     // LJ parameters
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmin_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmin_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmin_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmax_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmax_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&rcLJmax_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmin_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmin_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmin_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmax_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmax_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&bLJmax_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilon_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilon_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilon_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&sigma_CC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&sigma_CH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&sigma_HH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilonT_CCCC);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilonT_CCCH);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%lg",&epsilonT_HCCH);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmin_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmin_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmin_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmax_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmax_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&rcLJmax_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmin_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmin_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmin_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmax_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmax_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&bLJmax_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilon_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilon_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilon_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&sigma_CC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&sigma_CH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&sigma_HH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilonT_CCCC)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilonT_CCCH)) ++cerror;
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%lg",&epsilonT_HCCH)) ++cerror;
 
     if (morseflag) {
       // lines for reading in MORSE parameters from CH.airebo_m file
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&epsilonM_CC);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&epsilonM_CH);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&epsilonM_HH);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&alphaM_CC);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&alphaM_CH);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&alphaM_HH);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&reqM_CC);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&reqM_CH);
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&reqM_HH);
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&epsilonM_CC)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&epsilonM_CH)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&epsilonM_HH)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&alphaM_CC)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&alphaM_CH)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&alphaM_HH)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&reqM_CC)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&reqM_CH)) ++cerror;
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&reqM_HH)) ++cerror;
     }
+    
+  }
+  
+  // check for errors parsing global parameters
 
+  MPI_Bcast(&cerror,1,MPI_INT,0,world);
+  if (cerror > 0) {
+    char msg[128];
+    snprintf(msg,128,"Could not parse %d of %d parameters from file %s",
+             cerror,numpar,filename);
+    error->all(FLERR,msg);
+  }
 
+  cerror = numpar = 0;
+
+  if (me == 0) {
+    
     // gC spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     // number-1 = # of domains for the spline
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit; i++) {
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&gCdom[i]);
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&gCdom[i])) ++cerror;
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
     for (i = 0; i < limit-1; i++) {
       for (j = 0; j < 6; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&gC1[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&gC1[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
     for (i = 0; i < limit-1; i++) {
       for (j = 0; j < 6; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&gC2[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&gC2[i][j])) ++cerror;
       }
     }
 
     // gH spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit; i++) {
-      fgets(s,MAXLINE,fp);
-      sscanf(s,"%lg",&gHdom[i]);
+      ++numpar;
+      utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+      if (1 != sscanf(s,"%lg",&gHdom[i])) ++cerror;
     }
 
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < limit-1; i++) {
       for (j = 0; j < 6; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&gH[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&gH[i][j])) ++cerror;
       }
     }
 
     // pCC spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/2; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&pCCdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&pCCdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) pCCdom[0][1]; i++) {
       for (j = 0; j < (int) pCCdom[1][1]; j++) {
         for (k = 0; k < 16; k++) {
-          fgets(s,MAXLINE,fp);
-          sscanf(s,"%lg",&pCC[i][j][k]);
+          ++numpar;
+          utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+          if (1 != sscanf(s,"%lg",&pCC[i][j][k])) ++cerror;
         }
       }
     }
 
     // pCH spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/2; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&pCHdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&pCHdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) pCHdom[0][1]; i++) {
       for (j = 0; j < (int) pCHdom[1][1]; j++) {
         for (k = 0; k < 16; k++) {
-          fgets(s,MAXLINE,fp);
-          sscanf(s,"%lg",&pCH[i][j][k]);
+          ++numpar;
+          utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+          if (1 != sscanf(s,"%lg",&pCH[i][j][k])) ++cerror;
         }
       }
     }
 
     // piCC cpline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/3; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&piCCdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&piCCdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) piCCdom[0][1]; i++) {
       for (j = 0; j < (int) piCCdom[1][1]; j++) {
         for (k = 0; k < (int) piCCdom[2][1]; k++) {
           for (l = 0; l < 64; l = l+1) {
-            fgets(s,MAXLINE,fp);
-            sscanf(s,"%lg",&piCC[i][j][k][l]);
+            ++numpar;
+            utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+            if (1 != sscanf(s,"%lg",&piCC[i][j][k][l])) ++cerror;
           }
         }
       }
@@ -3679,27 +3790,30 @@ void PairAIREBO::read_file(char *filename)
 
     // piCH spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/3; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&piCHdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&piCHdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) piCHdom[0][1]; i++) {
       for (j = 0; j < (int) piCHdom[1][1]; j++) {
         for (k = 0; k < (int) piCHdom[2][1]; k++) {
           for (l = 0; l < 64; l = l+1) {
-            fgets(s,MAXLINE,fp);
-            sscanf(s,"%lg",&piCH[i][j][k][l]);
+            ++numpar;
+            utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+            if (1 != sscanf(s,"%lg",&piCH[i][j][k][l])) ++cerror;
           }
         }
       }
@@ -3707,27 +3821,30 @@ void PairAIREBO::read_file(char *filename)
 
     // piHH spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/3; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&piHHdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&piHHdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) piHHdom[0][1]; i++) {
       for (j = 0; j < (int) piHHdom[1][1]; j++) {
         for (k = 0; k < (int) piHHdom[2][1]; k++) {
           for (l = 0; l < 64; l = l+1) {
-            fgets(s,MAXLINE,fp);
-            sscanf(s,"%lg",&piHH[i][j][k][l]);
+            ++numpar;
+            utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+            if (1 != sscanf(s,"%lg",&piHH[i][j][k][l])) ++cerror;
           }
         }
       }
@@ -3735,27 +3852,30 @@ void PairAIREBO::read_file(char *filename)
 
     // Tij spline
 
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
-    fgets(s,MAXLINE,fp);
-    sscanf(s,"%d",&limit);
+    ++numpar;
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+    if (1 != sscanf(s,"%d",&limit)) ++cerror;
 
     for (i = 0; i < limit/2; i++) {
       for (j = 0; j < limit/3; j++) {
-        fgets(s,MAXLINE,fp);
-        sscanf(s,"%lg",&Tijdom[i][j]);
+        ++numpar;
+        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+        if (1 != sscanf(s,"%lg",&Tijdom[i][j])) ++cerror;
       }
     }
-    fgets(s,MAXLINE,fp);
+    utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
 
     for (i = 0; i < (int) Tijdom[0][1]; i++) {
       for (j = 0; j < (int) Tijdom[1][1]; j++) {
         for (k = 0; k < (int) Tijdom[2][1]; k++) {
           for (l = 0; l < 64; l = l+1) {
-            fgets(s,MAXLINE,fp);
-            sscanf(s,"%lg",&Tijc[i][j][k][l]);
+            ++numpar;
+            utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
+            if (1 != sscanf(s,"%lg",&Tijc[i][j][k][l])) ++cerror;
           }
         }
       }
@@ -3763,6 +3883,16 @@ void PairAIREBO::read_file(char *filename)
 
     fclose(fp);
   }
+  
+  // check for errors parsing spline data
+
+  MPI_Bcast(&cerror,1,MPI_INT,0,world);
+  if (cerror > 0) {
+    char msg[128];
+    snprintf(msg,128,"Could not parse %d of %d spline data from file %s",
+             cerror,numpar,filename);
+    error->all(FLERR,msg);
+  }
 
   // store read-in values in arrays
 

From 8ec9b6fb64930cc3798c4efd684f05f2f2e28296 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Tue, 5 Feb 2019 11:49:15 -0800
Subject: [PATCH 267/405] Memory Use Reduction

---
 src/USER-PHONON/dynamical_matrix.cpp | 131 +++++++++++++++------------
 src/USER-PHONON/dynamical_matrix.h   |   8 +-
 2 files changed, 77 insertions(+), 62 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index a7d8620d00..7d4caad226 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -23,6 +23,7 @@
 #include "pair.h"
 #include "timer.h"
 #include "finish.h"
+#include <algorithm>
 
 
 using namespace LAMMPS_NS;
@@ -41,8 +42,6 @@ DynamicalMatrix::~DynamicalMatrix()
 {
     if (fp && me == 0) fclose(fp);
     memory->destroy(groupmap);
-    memory->destroy(dynmat);
-    memory->destroy(final_dynmat);
     fp = NULL;
 }
 
@@ -75,32 +74,13 @@ void DynamicalMatrix::setup()
     neighbor->ndanger = 0;
 
     // compute all forces
-    force_clear();
     external_force_clear = 0;
-
     eflag=0;
     vflag=0;
-    if (pair_compute_flag) force->pair->compute(eflag,vflag);
-    else if (force->pair) force->pair->compute_dummy(eflag,vflag);
-
-    if (atom->molecular) {
-        if (force->bond) force->bond->compute(eflag,vflag);
-        if (force->angle) force->angle->compute(eflag,vflag);
-        if (force->dihedral) force->dihedral->compute(eflag,vflag);
-        if (force->improper) force->improper->compute(eflag,vflag);
-    }
-
-    if (force->kspace) {
-        force->kspace->setup();
-        if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
-        else force->kspace->compute_dummy(eflag,vflag);
-    }
-
-    //modify->setup_pre_reverse(eflag,vflag);
-    if (force->newton) comm->reverse_comm();
+    update_force();
 
     //if all then skip communication groupmap population
-    if (group->count(igroup) == atom->natoms)
+    if (ngatoms == atom->natoms)
         for (int i=0; i<atom->natoms; i++)
             groupmap[i] = i;
     else
@@ -133,9 +113,9 @@ void DynamicalMatrix::command(int narg, char **arg)
     igroup = group->find(arg[0]);
     if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
     groupbit = group->bitmask[igroup];
-    dynlen = (group->count(igroup))*3;
+    ngatoms = group->count(igroup);
+    dynlen = (ngatoms)*3;
     memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
-    memory->create(dynmat,int(dynlen),int(dynlen),"dynamic_matrix:dynmat");
     update->setupflag = 1;
 
     int style = -1;
@@ -162,16 +142,20 @@ void DynamicalMatrix::command(int narg, char **arg)
 
     if (style == REGULAR) {
         setup();
+        timer->init();
+        timer->barrier_start();
         calculateMatrix();
-        if (me ==0) writeMatrix();
+        timer->barrier_stop();
     }
 
     if (style == ESKM) {
         setup();
         convert_units(update->unit_style);
         conversion = conv_energy/conv_distance/conv_mass;
+        timer->init();
+        timer->barrier_start();
         calculateMatrix();
-        if (me ==0) writeMatrix();
+        timer->barrier_stop();
     }
 
     Finish finish(lmp);
@@ -219,7 +203,7 @@ void DynamicalMatrix::options(int narg, char **arg)
 void DynamicalMatrix::openfile(const char* filename)
 {
     // if file already opened, return
-    if (me!=0) return;
+    //if (me!=0) return;
     if (file_opened) return;
 
     if (compressed) {
@@ -261,54 +245,68 @@ void DynamicalMatrix::calculateMatrix()
     double *m = atom->mass;
     double **f = atom->f;
 
-    //initialize dynmat to all zeros
-    for (int i=0; i < dynlen; i++)
-        for (int j=0; j < dynlen; j++)
-            dynmat[i][j] = 0.;
+    double **dynmat = new double*[3];
+    for (int i=0; i<3; i++)
+        dynmat[i] = new double[dynlen];
 
-    energy_force(0);
+    double **fdynmat = new double*[3];
+    for (int i=0; i<3; i++)
+        fdynmat[i] = new double[dynlen];
+
+    //initialize dynmat to all zeros
+    dynmat_clear(dynmat);
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n");
 
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         if (local_idx >= 0){
-            for (int alpha=0; alpha<3; alpha++){
+            for (bigint alpha=0; alpha<3; alpha++){
                 displace_atom(local_idx, alpha, 1);
-                energy_force(0);
-                for (int j=1; j<=natoms; j++){
+                update_force();
+                for (bigint j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && local_idx < nlocal && gm[i-1] >= 0 && gm[j-1] >= 0){
+                    if (local_jdx >= 0 && local_jdx < nlocal
+                        && gm[i-1] >= 0 && gm[j-1] >= 0){
                         for (int beta=0; beta<3; beta++){
-                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] += -f[j-1][beta];
+                            dynmat[alpha][(gm[j-1])*3+beta] = -f[local_jdx][beta];
                         }
                     }
                 }
                 displace_atom(local_idx,alpha,-2);
-                energy_force(0);
-                for (int j=1; j<=natoms; j++){
+                update_force();
+                for (bigint j=1; j<=natoms; j++){
                     local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && local_idx < nlocal && gm[i-1] >= 0 && gm[j-1] >= 0){
-                        for (int beta=0; beta<3; beta++){
+                    if (local_jdx >= 0 && local_jdx < nlocal
+                        && gm[i-1] >= 0 && gm[j-1] >= 0){
+                        for (bigint beta=0; beta<3; beta++){
                             if (atom->rmass_flag == 1)
                                 imass = sqrt(m[local_idx] * m[local_jdx]);
                             else
                                 imass = sqrt(m[type[local_idx]] * m[type[local_jdx]]);
-                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] -= -f[j-1][beta];
-                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] /= (2 * del * imass);
-                            dynmat[(gm[i-1])*3+alpha][(gm[j-1])*3+beta] *= conversion;
+                            dynmat[alpha][(gm[j-1])*3+beta] -= -f[local_jdx][beta];
+                            dynmat[alpha][(gm[j-1])*3+beta] /= (2 * del * imass);
+                            dynmat[alpha][(gm[j-1])*3+beta] *= conversion;
                         }
                     }
                 }
                 displace_atom(local_idx,alpha,1);
             }
+            for (int k=0; k<3; k++)
+                MPI_Reduce(dynmat[k],fdynmat[k],dynlen,MPI_DOUBLE,MPI_SUM,0,world);
+            if (me == 0)
+                writeMatrix(fdynmat);
+            dynmat_clear(dynmat);
         }
     }
 
+    for (int i=0; i < 3; i++)
+        delete [] dynmat[i];
+    delete [] dynmat;
 
-    memory->create(final_dynmat,int(dynlen),int(dynlen),"dynamic_matrix_buffer:buf");
-    for (int i = 0; i < dynlen; i++)
-        MPI_Reduce(dynmat[i], final_dynmat[i], int(dynlen), MPI_DOUBLE, MPI_SUM, 0, world);
+    for (int i=0; i < 3; i++)
+        delete [] fdynmat[i];
+    delete [] fdynmat;
 
     if (screen && me ==0 ) fprintf(screen,"Finished Calculating Dynamical Matrix\n");
 }
@@ -317,15 +315,17 @@ void DynamicalMatrix::calculateMatrix()
    write dynamical matrix
 ------------------------------------------------------------------------- */
 
-void DynamicalMatrix::writeMatrix()
+void DynamicalMatrix::writeMatrix(double **dynmat)
 {
+    if (me != 0)
+        return;
     // print file comment lines
     if (!binaryflag && fp) {
         clearerr(fp);
-        for (int i = 0; i < dynlen; i++) {
+        for (int i = 0; i < 3; i++) {
             for (int j = 0; j < dynlen; j++) {
-                if ((j+1)%3==0) fprintf(fp, "%4.8f\n", final_dynmat[j][i]);
-                else fprintf(fp, "%4.8f ",final_dynmat[j][i]);
+                if ((j+1)%3==0) fprintf(fp, "%4.8f\n", dynmat[i][j]);
+                else fprintf(fp, "%4.8f ",dynmat[i][j]);
             }
         }
     }
@@ -334,7 +334,7 @@ void DynamicalMatrix::writeMatrix()
 
     if (binaryflag && fp) {
         clearerr(fp);
-        fwrite(&final_dynmat[0], sizeof(double), dynlen * dynlen, fp);
+        fwrite(&dynmat[0], sizeof(double), 3 * dynlen, fp);
         if (ferror(fp))
             error->one(FLERR, "Error writing to binary file");
     }
@@ -367,7 +367,7 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
    return negative gradient for nextra_global dof in fextra
 ------------------------------------------------------------------------- */
 
-void DynamicalMatrix::energy_force(int resetflag)
+void DynamicalMatrix::update_force()
 {
     force_clear();
 
@@ -412,6 +412,21 @@ void DynamicalMatrix::force_clear()
     }
 }
 
+/* ----------------------------------------------------------------------
+   clear dynmat needed
+------------------------------------------------------------------------- */
+
+void DynamicalMatrix::dynmat_clear(double **dynmat)
+{
+
+    size_t nbytes = sizeof(double) * dynlen;
+
+    if (nbytes) {
+        for (int i=0; i<3; i++)
+            memset(&dynmat[i][0],0,nbytes);
+    }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void DynamicalMatrix::convert_units(const char *style)
@@ -485,7 +500,7 @@ void DynamicalMatrix::create_groupmap()
     //find number of local atoms in the group (final_gid)
     for (int i=1; i<=natoms; i++){
         local_idx = atom->map(i);
-        if (mask[local_idx] & groupbit && local_idx < nlocal)
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
             gid += 1; // gid at the end of loop is final_Gid
     }
     //create an array of length final_gid
@@ -495,7 +510,7 @@ void DynamicalMatrix::create_groupmap()
     //create a map between global atom id and group atom id for each proc
     for (int i=1; i<=natoms; i++){
         local_idx = atom->map(i);
-        if (mask[local_idx] & groupbit && local_idx < nlocal){
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
             sub_groupmap[gid] = i;
             gid += 1;
         }
@@ -515,7 +530,7 @@ void DynamicalMatrix::create_groupmap()
 
     //combine subgroup maps into total temporary groupmap
     MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world);
-    std::sort(temp_groupmap,temp_groupmap+group->count(igroup));
+    std::sort(temp_groupmap,temp_groupmap+ngatoms);
 
     //populate member groupmap based on temp groupmap
     for (int i=0; i<natoms; i++){
diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h
index 3bcca5be02..fe147dec07 100644
--- a/src/USER-PHONON/dynamical_matrix.h
+++ b/src/USER-PHONON/dynamical_matrix.h
@@ -35,15 +35,16 @@ namespace LAMMPS_NS {
 
         int nvec;                   // local atomic dof = length of xvec
 
-        void energy_force(int);
+        void update_force();
         void force_clear();
         virtual void openfile(const char* filename);
 
     private:
         void options(int, char **);
         void calculateMatrix();
+        void dynmat_clear(double **dynmat);
         void create_groupmap();
-        void writeMatrix();
+        void writeMatrix(double **dynmat);
         void convert_units(const char *style);
         void displace_atom(int local_idx, int direction, int magnitude);
 
@@ -53,12 +54,11 @@ namespace LAMMPS_NS {
         double conv_mass;
         double del;
         int igroup,groupbit;
+        int ngatoms; // number of atoms in the group
         int scaleflag;
         int me;
         bigint dynlen;
         int *groupmap;
-        double **dynmat;
-        double **final_dynmat;
 
         int compressed;            // 1 if dump file is written compressed, 0 no
         int binaryflag;            // 1 if dump file is written binary, 0 no

From 4226522e201d4a3a02fc1dd36a42e9925f973420 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Tue, 5 Feb 2019 17:52:28 -0800
Subject: [PATCH 268/405] minor dynmat changes and start of third order changes

---
 src/USER-PHONON/dynamical_matrix.cpp |  76 +++++-----
 src/USER-PHONON/dynamical_matrix.h   |   2 +-
 src/USER-PHONON/third_order.cpp      | 201 ++++++++++++++++++---------
 src/USER-PHONON/third_order.h        |   5 +-
 4 files changed, 180 insertions(+), 104 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index 7d4caad226..854d46adca 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -80,7 +80,7 @@ void DynamicalMatrix::setup()
     update_force();
 
     //if all then skip communication groupmap population
-    if (ngatoms == atom->natoms)
+    if (gcount == atom->natoms)
         for (int i=0; i<atom->natoms; i++)
             groupmap[i] = i;
     else
@@ -113,8 +113,8 @@ void DynamicalMatrix::command(int narg, char **arg)
     igroup = group->find(arg[0]);
     if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
     groupbit = group->bitmask[igroup];
-    ngatoms = group->count(igroup);
-    dynlen = (ngatoms)*3;
+    gcount = group->count(igroup);
+    dynlen = (gcount)*3;
     memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
     update->setupflag = 1;
 
@@ -260,44 +260,42 @@ void DynamicalMatrix::calculateMatrix()
 
     for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
-        if (local_idx >= 0){
-            for (bigint alpha=0; alpha<3; alpha++){
-                displace_atom(local_idx, alpha, 1);
-                update_force();
-                for (bigint j=1; j<=natoms; j++){
-                    local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && local_jdx < nlocal
-                        && gm[i-1] >= 0 && gm[j-1] >= 0){
-                        for (int beta=0; beta<3; beta++){
-                            dynmat[alpha][(gm[j-1])*3+beta] = -f[local_jdx][beta];
-                        }
+        for (bigint alpha=0; alpha<3; alpha++){
+            displace_atom(local_idx, alpha, 1);
+            update_force();
+            for (bigint j=1; j<=natoms; j++){
+                local_jdx = atom->map(j);
+                if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal
+                    && gm[i-1] >= 0 && gm[j-1] >= 0){
+                    for (int beta=0; beta<3; beta++){
+                        dynmat[alpha][(gm[j-1])*3+beta] = -f[local_jdx][beta];
                     }
                 }
-                displace_atom(local_idx,alpha,-2);
-                update_force();
-                for (bigint j=1; j<=natoms; j++){
-                    local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && local_jdx < nlocal
-                        && gm[i-1] >= 0 && gm[j-1] >= 0){
-                        for (bigint beta=0; beta<3; beta++){
-                            if (atom->rmass_flag == 1)
-                                imass = sqrt(m[local_idx] * m[local_jdx]);
-                            else
-                                imass = sqrt(m[type[local_idx]] * m[type[local_jdx]]);
-                            dynmat[alpha][(gm[j-1])*3+beta] -= -f[local_jdx][beta];
-                            dynmat[alpha][(gm[j-1])*3+beta] /= (2 * del * imass);
-                            dynmat[alpha][(gm[j-1])*3+beta] *= conversion;
-                        }
-                    }
-                }
-                displace_atom(local_idx,alpha,1);
             }
-            for (int k=0; k<3; k++)
-                MPI_Reduce(dynmat[k],fdynmat[k],dynlen,MPI_DOUBLE,MPI_SUM,0,world);
-            if (me == 0)
-                writeMatrix(fdynmat);
-            dynmat_clear(dynmat);
+            displace_atom(local_idx,alpha,-2);
+            update_force();
+            for (bigint j=1; j<=natoms; j++){
+                local_jdx = atom->map(j);
+                if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal
+                    && gm[i-1] >= 0 && gm[j-1] >= 0){
+                    for (bigint beta=0; beta<3; beta++){
+                        if (atom->rmass_flag == 1)
+                            imass = sqrt(m[local_idx] * m[local_jdx]);
+                        else
+                            imass = sqrt(m[type[local_idx]] * m[type[local_jdx]]);
+                        dynmat[alpha][(gm[j-1])*3+beta] -= -f[local_jdx][beta];
+                        dynmat[alpha][(gm[j-1])*3+beta] /= (2 * del * imass);
+                        dynmat[alpha][(gm[j-1])*3+beta] *= conversion;
+                    }
+                }
+            }
+            displace_atom(local_idx,alpha,1);
         }
+        for (int k=0; k<3; k++)
+            MPI_Reduce(dynmat[k],fdynmat[k],dynlen,MPI_DOUBLE,MPI_SUM,0,world);
+        if (me == 0)
+            writeMatrix(fdynmat);
+        dynmat_clear(dynmat);
     }
 
     for (int i=0; i < 3; i++)
@@ -530,7 +528,7 @@ void DynamicalMatrix::create_groupmap()
 
     //combine subgroup maps into total temporary groupmap
     MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world);
-    std::sort(temp_groupmap,temp_groupmap+ngatoms);
+    std::sort(temp_groupmap,temp_groupmap+gcount);
 
     //populate member groupmap based on temp groupmap
     for (int i=0; i<natoms; i++){
@@ -545,4 +543,4 @@ void DynamicalMatrix::create_groupmap()
     delete[] displs;
     delete[] sub_groupmap;
     delete[] temp_groupmap;
-}
+}
\ No newline at end of file
diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h
index fe147dec07..187968c8f7 100644
--- a/src/USER-PHONON/dynamical_matrix.h
+++ b/src/USER-PHONON/dynamical_matrix.h
@@ -54,7 +54,7 @@ namespace LAMMPS_NS {
         double conv_mass;
         double del;
         int igroup,groupbit;
-        int ngatoms; // number of atoms in the group
+        int gcount;  // number of atoms in group
         int scaleflag;
         int me;
         bigint dynlen;
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index 6fb8589c3b..bf1bfa14cc 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -23,6 +23,7 @@
 #include "pair.h"
 #include "timer.h"
 #include "finish.h"
+#include <algorithm>
 
 
 using namespace LAMMPS_NS;
@@ -72,28 +73,16 @@ void ThirdOrder::setup()
     neighbor->ndanger = 0;
 
     // compute all forces
-    force_clear();
+    update_force();
     external_force_clear = 0;
-
     eflag=0;
     vflag=0;
-    if (pair_compute_flag) force->pair->compute(eflag,vflag);
-    else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-    if (atom->molecular) {
-        if (force->bond) force->bond->compute(eflag,vflag);
-        if (force->angle) force->angle->compute(eflag,vflag);
-        if (force->dihedral) force->dihedral->compute(eflag,vflag);
-        if (force->improper) force->improper->compute(eflag,vflag);
-    }
-
-    if (force->kspace) {
-        force->kspace->setup();
-        if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
-        else force->kspace->compute_dummy(eflag,vflag);
-    }
-
-    if (force->newton) comm->reverse_comm();
+    if (gcount == atom->natoms)
+        for (int i=0; i<atom->natoms; i++)
+            groupmap[i] = i;
+    else
+        create_groupmap();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -148,14 +137,20 @@ void ThirdOrder::command(int narg, char **arg)
 
     if (style == REGULAR) {
         setup();
+        timer->init();
+        timer->barrier_start();
         calculateMatrix();
+        timer->barrier_stop();
     }
 
     if (style == BALLISTICO) {
         setup();
         convert_units(update->unit_style);
         conversion = conv_energy/conv_distance/conv_distance;
+        timer->init();
+        timer->barrier_start();
         calculateMatrix();
+        timer->barrier_stop();
     }
 
     Finish finish(lmp);
@@ -240,37 +235,78 @@ void ThirdOrder::calculateMatrix()
     int local_idx; // local index
     int local_jdx; // second local index
     int local_kdx; // third local index
+    int nlocal = atom->nlocal;
     int natoms = atom->natoms;
-    int *mask = atom->mask;
+    int *gm = groupmap;
     double **f = atom->f;
 
-    energy_force(0);
+    update_force();
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n");
 
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
-        if (local_idx >= 0 && mask[local_idx] && groupbit){
-            for (int alpha=0; alpha<3; alpha++){
-                displace_atom(local_idx, alpha, 1);
-                for (int j=1; j<=natoms; j++){
-                    local_jdx = atom->map(j);
-                    if (local_jdx >= 0&& mask[local_jdx] && groupbit){
-                        for (int beta=0; beta<3; beta++){
+        for (bigint alpha=0; alpha<3; alpha++){
+            displace_atom(local_idx, alpha, 1);
+            for (bigint j=1; j<=natoms; j++){
+                local_jdx = atom->map(j);
+                for (int beta=0; beta<3; beta++){
+                    displace_atom(local_jdx, beta, 1);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                                //first_derv[k*3+gamma] = f[k][gamma];
+                            }
                         }
                     }
-                }
-                displace_atom(local_idx,alpha,-2);
-                for (int j=1; j<=natoms; j++){
-                    local_jdx = atom->map(j);
-                    if (local_jdx >= 0 && mask[local_jdx] && groupbit){
-                        for (int beta=0; beta<3; beta++){
-
+                    displace_atom(local_jdx, beta, -2);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                            }
                         }
                     }
+                    displace_atom(local_jdx, beta, 1);
                 }
-                displace_atom(local_idx,alpha,1);
             }
+            displace_atom(local_idx,alpha,-2);
+            for (bigint j=1; j<=natoms; j++){
+                local_jdx = atom->map(j);
+                for (int beta=0; beta<3; beta++){
+                    displace_atom(local_jdx, beta, 1);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, -2);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, 1);
+                }
+            }
+            displace_atom(local_idx,alpha,1);
         }
     }
 
@@ -397,34 +433,8 @@ void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
    return negative gradient for nextra_global dof in fextra
 ------------------------------------------------------------------------- */
 
-void ThirdOrder::energy_force(int resetflag)
+void ThirdOrder::update_force()
 {
-    // check for reneighboring
-    // always communicate since atoms move
-    int nflag = neighbor->decide();
-
-    if (nflag == 0) {
-        timer->stamp();
-        comm->forward_comm();
-        timer->stamp(Timer::COMM);
-    } else {
-        if (triclinic) domain->x2lamda(atom->nlocal);
-        domain->pbc();
-        if (domain->box_change) {
-            domain->reset_box();
-            comm->setup();
-            if (neighbor->style) neighbor->setup_bins();
-        }
-        timer->stamp();
-
-        comm->borders();
-        if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-        timer->stamp(Timer::COMM);
-
-        neighbor->build(1);
-        timer->stamp(Timer::NEIGH);
-    }
-
     force_clear();
 
     timer->stamp();
@@ -527,3 +537,68 @@ void ThirdOrder::convert_units(const char *style)
     } else error->all(FLERR,"Units Type Conversion Not Found");
 
 }
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::create_groupmap()
+{
+    //Create a group map which maps atom order onto group
+
+    int local_idx; // local index
+    int gid = 0; //group index
+    int nlocal = atom->nlocal;
+    int *mask = atom->mask;
+    bigint natoms = atom->natoms;
+    int *recv = new int[comm->nprocs];
+    int *displs = new int[comm->nprocs];
+    int *temp_groupmap = new int[natoms];
+
+    //find number of local atoms in the group (final_gid)
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
+            gid += 1; // gid at the end of loop is final_Gid
+    }
+    //create an array of length final_gid
+    int *sub_groupmap = new int[gid];
+
+    gid = 0;
+    //create a map between global atom id and group atom id for each proc
+    for (int i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
+            sub_groupmap[gid] = i;
+            gid += 1;
+        }
+    }
+
+    //populate arrays for Allgatherv
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i] = 0;
+    }
+    recv[comm->me] = gid;
+    MPI_Allreduce(recv,displs,4,MPI_INT,MPI_SUM,world);
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i]=displs[i];
+        if (i>0) displs[i] = displs[i-1]+recv[i-1];
+        else displs[i] = 0;
+    }
+
+    //combine subgroup maps into total temporary groupmap
+    MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world);
+    std::sort(temp_groupmap,temp_groupmap+gcount);
+
+    //populate member groupmap based on temp groupmap
+    for (int i=0; i<natoms; i++){
+        if (i==temp_groupmap[i]-1)
+            groupmap[i] = temp_groupmap[i]-1;
+        else
+            groupmap[i] = -1;
+    }
+
+    //free that memory!
+    delete[] recv;
+    delete[] displs;
+    delete[] sub_groupmap;
+    delete[] temp_groupmap;
+}
\ No newline at end of file
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
index 0bbdc21939..be71b354a8 100644
--- a/src/USER-PHONON/third_order.h
+++ b/src/USER-PHONON/third_order.h
@@ -36,13 +36,14 @@ namespace LAMMPS_NS {
 
         int nvec;                   // local atomic dof = length of xvec
 
-        void energy_force(int);
+        void update_force();
         void force_clear();
         virtual void openfile(const char* filename);
 
 
     private:
         void options(int, char **);
+        void create_groupmap();
         void calculateMatrix();
         void convert_units(const char *style);
         void displace_atom(int local_idx, int direction, int magnitude);
@@ -55,6 +56,8 @@ namespace LAMMPS_NS {
         int igroup,groupbit;
         int scaleflag;
         int me;
+        int gcount;  // number of atoms in group
+        int *groupmap;
 
         int compressed;            // 1 if dump file is written compressed, 0 no
         int binaryflag;            // 1 if dump file is written binary, 0 no

From 490f67d332927091bc58ad02b2499b3414a0a590 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 6 Feb 2019 12:05:41 -0800
Subject: [PATCH 269/405] third order tensor calculator

---
 src/USER-PHONON/dynamical_matrix.cpp |  14 ++-
 src/USER-PHONON/third_order.cpp      | 167 ++++++++++-----------------
 src/USER-PHONON/third_order.h        |   2 +
 3 files changed, 70 insertions(+), 113 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index 854d46adca..da98a23a7d 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -81,7 +81,7 @@ void DynamicalMatrix::setup()
 
     //if all then skip communication groupmap population
     if (gcount == atom->natoms)
-        for (int i=0; i<atom->natoms; i++)
+        for (bigint i=0; i<atom->natoms; i++)
             groupmap[i] = i;
     else
         create_groupmap();
@@ -268,7 +268,7 @@ void DynamicalMatrix::calculateMatrix()
                 if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal
                     && gm[i-1] >= 0 && gm[j-1] >= 0){
                     for (int beta=0; beta<3; beta++){
-                        dynmat[alpha][(gm[j-1])*3+beta] = -f[local_jdx][beta];
+                        dynmat[alpha][(gm[j-1])*3+beta] -= f[local_jdx][beta];
                     }
                 }
             }
@@ -321,7 +321,7 @@ void DynamicalMatrix::writeMatrix(double **dynmat)
     if (!binaryflag && fp) {
         clearerr(fp);
         for (int i = 0; i < 3; i++) {
-            for (int j = 0; j < dynlen; j++) {
+            for (bigint j = 0; j < dynlen; j++) {
                 if ((j+1)%3==0) fprintf(fp, "%4.8f\n", dynmat[i][j]);
                 else fprintf(fp, "%4.8f ",dynmat[i][j]);
             }
@@ -344,6 +344,8 @@ void DynamicalMatrix::writeMatrix(double **dynmat)
 
 void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
 {
+    if (local_idx < 0) return;
+
     double **x = atom->x;
     int *sametag = atom->sametag;
     int j = local_idx;
@@ -496,7 +498,7 @@ void DynamicalMatrix::create_groupmap()
     int *temp_groupmap = new int[natoms];
 
     //find number of local atoms in the group (final_gid)
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
             gid += 1; // gid at the end of loop is final_Gid
@@ -506,7 +508,7 @@ void DynamicalMatrix::create_groupmap()
 
     gid = 0;
     //create a map between global atom id and group atom id for each proc
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
             sub_groupmap[gid] = i;
@@ -531,7 +533,7 @@ void DynamicalMatrix::create_groupmap()
     std::sort(temp_groupmap,temp_groupmap+gcount);
 
     //populate member groupmap based on temp groupmap
-    for (int i=0; i<natoms; i++){
+    for (bigint i=0; i<natoms; i++){
         if (i==temp_groupmap[i]-1)
             groupmap[i] = temp_groupmap[i]-1;
         else
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index bf1bfa14cc..b2a684e6da 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -79,7 +79,7 @@ void ThirdOrder::setup()
     vflag=0;
 
     if (gcount == atom->natoms)
-        for (int i=0; i<atom->natoms; i++)
+        for (bigint i=0; i<atom->natoms; i++)
             groupmap[i] = i;
     else
         create_groupmap();
@@ -111,6 +111,8 @@ void ThirdOrder::command(int narg, char **arg)
     igroup = group->find(arg[0]);
     if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
     groupbit = group->bitmask[igroup];
+    gcount = group->count(igroup);
+    dynlen = (gcount)*3;
     update->setupflag = 1;
 
     int style = -1;
@@ -187,7 +189,7 @@ void ThirdOrder::options(int narg, char **arg)
             iarg += 2;
         } else error->all(FLERR,"Illegal dynamical_matrix command");
     }
-    if (file_flag == 1) {
+    if (file_flag == 1 and me == 0) {
         openfile(filename);
     }
 }
@@ -240,17 +242,20 @@ void ThirdOrder::calculateMatrix()
     int *gm = groupmap;
     double **f = atom->f;
 
-    update_force();
+    double *dynmat = new double[3*dynlen];
+    double *fdynmat = new double[3*dynlen];
+    memset(&dynmat[0],0,dynlen*sizeof(double));
+    memset(&fdynmat[0],0,dynlen*sizeof(double));
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n");
 
     for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         for (bigint alpha=0; alpha<3; alpha++){
-            displace_atom(local_idx, alpha, 1);
             for (bigint j=1; j<=natoms; j++){
                 local_jdx = atom->map(j);
                 for (int beta=0; beta<3; beta++){
+                    displace_atom(local_idx, alpha, 1);
                     displace_atom(local_jdx, beta, 1);
                     update_force();
                     for (bigint k=1; k<=natoms; k++){
@@ -259,7 +264,7 @@ void ThirdOrder::calculateMatrix()
                             if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
                                 && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
                                 && local_kdx < nlocal) {
-                                //first_derv[k*3+gamma] = f[k][gamma];
+                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
                             }
                         }
                     }
@@ -271,16 +276,12 @@ void ThirdOrder::calculateMatrix()
                             if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
                                 && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
                                 && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
                             }
                         }
                     }
                     displace_atom(local_jdx, beta, 1);
-                }
-            }
-            displace_atom(local_idx,alpha,-2);
-            for (bigint j=1; j<=natoms; j++){
-                local_jdx = atom->map(j);
-                for (int beta=0; beta<3; beta++){
+                    displace_atom(local_idx,alpha,-2);
                     displace_atom(local_jdx, beta, 1);
                     update_force();
                     for (bigint k=1; k<=natoms; k++){
@@ -289,6 +290,7 @@ void ThirdOrder::calculateMatrix()
                             if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
                                 && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
                                 && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
                             }
                         }
                     }
@@ -300,119 +302,70 @@ void ThirdOrder::calculateMatrix()
                             if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
                                 && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
                                 && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
+                                dynmat[gm[k-1]*3+gamma] /= -(4 * del * del);
                             }
                         }
                     }
                     displace_atom(local_jdx, beta, 1);
+                    displace_atom(local_idx, alpha, 1);
+                    MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world);
+                    if (me == 0){
+                        writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta);
+                    }
+                    memset(&dynmat[0],0,dynlen*sizeof(double));
                 }
             }
-            displace_atom(local_idx,alpha,1);
         }
     }
 
-    //for (int proc1=0; proc1 < comm->nprocs; proc1++) {
-    //    plocal1 = atom->nlocal;  // 1 proc nlocal = 8
-    //    MPI_Bcast(&plocal1, 1, MPI_INT, proc1, MPI_COMM_WORLD); // plocal1 = 8
-    //    for (int i = 0; i < plocal1; i++) {
-    //        if (me==proc1 & mask[i] & groupbit)
-	//	group_flag_1 = 1;
-    //        MPI_Bcast(&group_flag_1, 1, MPI_INT, proc1, MPI_COMM_WORLD);
-    //        if (group_flag_1) {
-    //            if (me == proc1) id1 = aid[i];
-    //            MPI_Bcast(&id1, 1, MPI_INT, proc1, MPI_COMM_WORLD);
-    //            for (int alpha = 0; alpha < 3; alpha++) {
-    //                for (int proc2 = 0; proc2 < comm->nprocs; proc2++) {
-    //                    plocal2 = atom->nlocal;
-    //                    MPI_Bcast(&plocal2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
-    //                    for (int j = 0; j < plocal2; j++) {
-    //                        if (me==proc2 & mask[j] & groupbit)
-	//			group_flag_2 = 1;
-    //                        MPI_Bcast(&group_flag_2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
-    //                        if (mask[j] & groupbit) {
-    //                            if (me == proc2) id2 = aid[j];
-    //                            MPI_Bcast(&id2, 1, MPI_INT, proc2, MPI_COMM_WORLD);
-    //                            for (int beta = 0; beta < 3; beta++) {
-//
-    //                                if (me == proc1) x[i][alpha] += del;
-//
-    //                                if (me == proc2) x[j][beta] += del;
-    //                                energy_force(0);
-////
-    //                                for (int gamma = 0; gamma < 3; gamma++) {
-    //                                    for (int k = 0; k < nlocal; k++)
-    //                                        if (mask[k] & groupbit) {
-    //                                            first_derv[k*3+gamma] = f[k][gamma];
-    //                                        }
-    //                                }
-//
-    //                                if (me == proc2) x[j][beta] -= 2 * del;
-    //                                energy_force(0);
-////
-    //                                for (int gamma = 0; gamma < 3; gamma++) {
-    //                                    for (int k = 0; k < nlocal; k++)
-    //                                        if (mask[k] & groupbit) {
-    //                                            first_derv[k*3+gamma] -= f[k][gamma];
-    //                                        }
-    //                                }
-//
-    //                                if (me == proc2) x[j][beta] += 2 * del;
-//
-    //                                if (me == proc1) x[i][alpha] -= 2 * del;
-//
-    //                                energy_force(0);
-////
-    //                                for (int gamma = 0; gamma < 3; gamma++) {
-    //                                    for (int k = 0; k < nlocal; k++)
-    //                                        if (mask[k] & groupbit) {
-    //                                            first_derv[k*3+gamma] -= f[k][gamma];
-    //                                        }
-    //                                }
-////
-    //                                if (me == proc2) x[j][beta] -= 2 * del;
-    //                                energy_force(0);
-////
-    //                                for (int k = 0; k < nlocal; k++)
-    //                                    if (mask[k] & groupbit) {
-    //                                        for (int gamma = 0; gamma < 3; gamma++) {
-    //                                            first_derv[k*3+gamma] += f[k][gamma];
-    //                                            first_derv[k*3+gamma] /= -4*del*del;
-    //                                        }
-    //                                        double norm = pow(first_derv[k*3], 2)
-    //                                                      + pow(first_derv[k*3+1], 2)
-    //                                                      + pow(first_derv[k+3+2], 2);
-    //                                        if (fp && norm > 1.0e-16)
-    //                                            fprintf(fp,
-    //                                                    "%d %d %d %d %d %7.8f %7.8f %7.8f\n",
-    //                                                    id1, alpha + 1, id2, beta + 1, aid[k],
-    //                                                    first_derv[k*3] * conversion,
-    //                                                    first_derv[k*3+1] * conversion,
-    //                                                    first_derv[k*3+2] * conversion);
-    //                                    }
-////
-    //                                if (me == proc2) x[j][beta] += del;
-//
-    //                                if (me == proc1) x[i][alpha] += del;
-    //                            }
-    //                        }
-    //                    }
-    //                }
-////
-    //            }
-    //        }
-    //    }
-    //}
-//
+    delete [] dynmat;
+    delete [] fdynmat;
 
     if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n");
 
 }
 
+/* ----------------------------------------------------------------------
+   write dynamical matrix
+------------------------------------------------------------------------- */
+
+void ThirdOrder::writeMatrix(double *dynmat, int i, int a, int j, int b)
+{
+    if (me != 0)
+        return;
+
+    if (!binaryflag && fp) {
+        clearerr(fp);
+        for (int k = 0; k < gcount; k++){
+            double norm = pow(dynmat[k*3], 2)
+                          + pow(dynmat[k*3+1], 2)
+                          + pow(dynmat[k+3+2], 2);
+            if (norm > 1.0e-16)
+                fprintf(fp,
+                        "%d %d %d %d %d %7.8f %7.8f %7.8f\n",
+                        i+1, a + 1, j+1, b + 1, groupmap[k]+1,
+                        dynmat[k*3] * conversion,
+                        dynmat[k*3+1] * conversion,
+                        dynmat[k*3+2] * conversion);
+        }
+    }
+    else if (binaryflag && fp){
+        clearerr(fp);
+        fwrite(&dynmat[0], sizeof(double), dynlen, fp);
+    }
+    if (ferror(fp)) error->one(FLERR,"Error writing to file");
+
+}
+
 /* ----------------------------------------------------------------------
   Displace atoms
    ---------------------------------------------------------------------- */
 
 void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
 {
+    if (local_idx < 0) return;
+
     double **x = atom->x;
     int *sametag = atom->sametag;
     int j = local_idx;
@@ -554,7 +507,7 @@ void ThirdOrder::create_groupmap()
     int *temp_groupmap = new int[natoms];
 
     //find number of local atoms in the group (final_gid)
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
             gid += 1; // gid at the end of loop is final_Gid
@@ -564,7 +517,7 @@ void ThirdOrder::create_groupmap()
 
     gid = 0;
     //create a map between global atom id and group atom id for each proc
-    for (int i=1; i<=natoms; i++){
+    for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
             sub_groupmap[gid] = i;
@@ -589,7 +542,7 @@ void ThirdOrder::create_groupmap()
     std::sort(temp_groupmap,temp_groupmap+gcount);
 
     //populate member groupmap based on temp groupmap
-    for (int i=0; i<natoms; i++){
+    for (bigint i=0; i<natoms; i++){
         if (i==temp_groupmap[i]-1)
             groupmap[i] = temp_groupmap[i]-1;
         else
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
index be71b354a8..2ee890bedd 100644
--- a/src/USER-PHONON/third_order.h
+++ b/src/USER-PHONON/third_order.h
@@ -47,6 +47,7 @@ namespace LAMMPS_NS {
         void calculateMatrix();
         void convert_units(const char *style);
         void displace_atom(int local_idx, int direction, int magnitude);
+        void writeMatrix(double *, int, int, int, int);
 
         double conversion;
         double conv_energy;
@@ -54,6 +55,7 @@ namespace LAMMPS_NS {
         double conv_mass;
         double del;
         int igroup,groupbit;
+        bigint dynlen;
         int scaleflag;
         int me;
         int gcount;  // number of atoms in group

From 17cd92a3f2b59744a61c2d5a30b6c2bbd1542d12 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Feb 2019 17:15:52 -0500
Subject: [PATCH 270/405] Update issue templates

Take advantage of the fact, that GitHub now allows to have separate issue templates for bug reports and feature requests
---
 .github/ISSUE_TEMPLATE/bug_report.md      | 32 +++++++++++++++++++++++
 .github/ISSUE_TEMPLATE/feature_request.md | 20 ++++++++++++++
 2 files changed, 52 insertions(+)
 create mode 100644 .github/ISSUE_TEMPLATE/bug_report.md
 create mode 100644 .github/ISSUE_TEMPLATE/feature_request.md

diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md
new file mode 100644
index 0000000000..bb66335a03
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/bug_report.md
@@ -0,0 +1,32 @@
+---
+name: Bug report
+about: Create a bug report to help us eliminate issues and improve LAMMPS
+title: "[BUG] _Replace With Suitable Title_"
+labels: bug
+assignees: ''
+
+---
+
+**Summary**
+
+_Please provide a clear and concise description of what the bug is._
+
+**LAMMPS Version and Platform**
+
+_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_
+
+**Expected Behavior**
+
+_Describe the expected behavior. Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_
+
+**Actual Behavior**
+
+_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not* use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific research._
+
+**Steps to Reproduce**
+
+_Describe the steps required to quickly reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input that are as minimal and small as possible and reproduces as quickly as possible. NOTE: the less effort and time it takes to reproduce your issue, the more likely, that somebody will look into it._
+
+**Further Information, Files, and Links**
+
+_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_
diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md
new file mode 100644
index 0000000000..a3a70c0d5a
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/feature_request.md
@@ -0,0 +1,20 @@
+---
+name: Feature request
+about: Make a suggestion for a new feature or a change to LAMMPS
+title: "[Feature Request] _Replace with Title_"
+labels: enhancement
+assignees: ''
+
+---
+
+**Summary**
+
+_Please provide a brief and concise description of the suggested feature or change_
+
+**Detailed Description**
+
+_Please explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address._
+
+**Further Information, Files, and Links**
+
+_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_

From c9a7513dc6313b0219509f23c7e5265aefaed676 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Feb 2019 17:26:59 -0500
Subject: [PATCH 271/405] remove outdated generic issue template

---
 .github/ISSUE_TEMPLATE.md | 31 -------------------------------
 1 file changed, 31 deletions(-)
 delete mode 100644 .github/ISSUE_TEMPLATE.md

diff --git a/.github/ISSUE_TEMPLATE.md b/.github/ISSUE_TEMPLATE.md
deleted file mode 100644
index 53a17a1476..0000000000
--- a/.github/ISSUE_TEMPLATE.md
+++ /dev/null
@@ -1,31 +0,0 @@
-## Summary
-
-_Please provide a brief description of the issue_
-
-## Type of Issue
-
-_Is this a 'Bug Report' or a 'Suggestion for an Enhancement'?_
-
-## Detailed Description (Enhancement Suggestion)
-
-_Explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, provide references to relevant background information, and whether you are willing to implement the enhancement yourself or would like to participate in the implementation_
-
-## LAMMPS Version (Bug Report)
-
-_Please specify which LAMMPS version this issue was detected with. If this is not the latest development version, please stop and test that version, too, and report it here if the bug persists_
-
-## Expected Behavior (Bug Report)
-
-_Describe the expected behavior. Quote from the LAMMPS manual where needed or explain why the expected behavior is meaningful, especially when it differs from the manual_
-
-## Actual Behavior (Bug Report)
-
-_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not* use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific research._
-
-## Steps to Reproduce (Bug Report)
-
-_Describe the steps required to quickly reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create input that are as small as possible and run as fast as possible. NOTE: the less effort and time it takes to reproduce your issue, the more likely, that somebody will look into it._
-
-## Further Information, Files, and Links
-
-_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_

From ebcbc5bdbd1573a9dbf31374e02b98e6c8ec88fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Feb 2019 17:32:44 -0500
Subject: [PATCH 272/405] fix some formatting and spelling/grammar errors in
 bug report template

---
 .github/ISSUE_TEMPLATE/bug_report.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md
index bb66335a03..91b7e2bf48 100644
--- a/.github/ISSUE_TEMPLATE/bug_report.md
+++ b/.github/ISSUE_TEMPLATE/bug_report.md
@@ -17,15 +17,15 @@ _Please specify precisely which LAMMPS version this issue was detected with (the
 
 **Expected Behavior**
 
-_Describe the expected behavior. Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_
+_Describe the expected behavior.  Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_
 
 **Actual Behavior**
 
-_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not* use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific research._
+_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed.  Try to be specific and do **not** use vague terms like "doesn't work" or "wrong result".  Do not assume that the person reading this has any experience with or knowledge of your specific area of research._
 
 **Steps to Reproduce**
 
-_Describe the steps required to quickly reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input that are as minimal and small as possible and reproduces as quickly as possible. NOTE: the less effort and time it takes to reproduce your issue, the more likely, that somebody will look into it._
+_Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem._
 
 **Further Information, Files, and Links**
 

From 4fe6528ed49ec73b25f1e372b785bac6d0b726ee Mon Sep 17 00:00:00 2001
From: efetis <eofetisov@gmail.com>
Date: Wed, 6 Feb 2019 16:56:09 -0800
Subject: [PATCH 273/405] Add support for Sphinx+PDF+MathJax

---
 doc/.gitignore                  |   1 +
 doc/Makefile                    |  38 +++++++++++++++++++++++---------
 doc/src/JPG/coul_soft.jpg       | Bin 12676 -> 38635 bytes
 doc/src/JPG/lj_soft.jpg         | Bin 12313 -> 35805 bytes
 doc/src/JPG/uef_frames.jpg      | Bin 12271 -> 37518 bytes
 doc/utils/sphinx-config/conf.py |   6 +++--
 6 files changed, 33 insertions(+), 12 deletions(-)

diff --git a/doc/.gitignore b/doc/.gitignore
index 7d30949237..96112ac19c 100644
--- a/doc/.gitignore
+++ b/doc/.gitignore
@@ -1,3 +1,4 @@
+/latex
 /html
 /spelling
 /LAMMPS.epub
diff --git a/doc/Makefile b/doc/Makefile
index d117c2d98c..3bb4c44502 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -56,7 +56,7 @@ clean-all: clean
 	rm -rf $(BUILDDIR)/* utils/txt2html/txt2html.exe
 
 clean:
-	rm -rf $(RSTDIR) html old epub
+	rm -rf $(RSTDIR) html old epub latex
 	rm -rf spelling
 
 clean-spelling:
@@ -115,21 +115,39 @@ mobi: epub
 	@ebook-convert LAMMPS.epub LAMMPS.mobi
 	@echo "Conversion finished. The MOBI manual file is created."
 
-pdf: utils/txt2html/txt2html.exe
+pdf: $(OBJECTS) $(ANCHORCHECK)
+	@(\
+                . $(VENV)/bin/activate ;\
+                cp -r src/* $(RSTDIR)/ ;\
+                sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\
+                echo "############################################" ;\
+                doc_anchor_check src/*.txt ;\
+                echo "############################################" ;\
+                deactivate ;\
+	)
+	@cd latex && \
+	  sed -i '' 's/\\begin{equation}//g' LAMMPS.tex && \
+	  sed -i '' 's/\\end{equation}//g' LAMMPS.tex && \
+	  make && \
+	  mv LAMMPS.pdf ../Manual.pdf && \
+	  cd ../; 
 	@(\
-		set -e; \
 		cd src/Developer; \
 		pdflatex developer; \
 		pdflatex developer; \
 		mv developer.pdf ../../Developer.pdf; \
-		cd ..; \
-		../utils/txt2html/txt2html.exe -b *.txt; \
-		htmldoc --batch lammps.book;          \
-		for s in `echo *.txt | sed -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \
-			do grep -q ^$$s lammps.book || \
-			echo WARNING: doc file $$s missing in src/lammps.book; done; \
-		rm *.html; \
+		cd ../../; \
 	)
+	@rm -rf latex/_sources
+	@rm -rf latex/PDF
+	@rm -rf latex/USER
+	@cp -r src/PDF latex/PDF
+	@cp -r src/USER latex/USER
+	@rm -rf latex/PDF/.[sg]*
+	@rm -rf latex/USER/.[sg]*
+	@rm -rf latex/USER/*/.[sg]*
+	@rm -rf latex/USER/*/*.[sg]*
+	@echo "Build finished. Manual.pdf and Developer.pdf are in this directory."
 
 old: utils/txt2html/txt2html.exe
 	@rm -rf old
diff --git a/doc/src/JPG/coul_soft.jpg b/doc/src/JPG/coul_soft.jpg
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gIa!8>z-oKEHBzZ`hpUprum4=^{%^;L=4tu=02NVdW&i*H

diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 3056687ff8..736aac3eb9 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -211,7 +211,9 @@ latex_elements = {
 #'pointsize': '10pt',
 
 # Additional stuff for the LaTeX preamble.
-#'preamble': '',
+'preamble': r'''
+\setcounter{tocdepth}{2}
+'''
 }
 
 # Grouping the document tree into LaTeX files. List of tuples
@@ -229,7 +231,7 @@ latex_documents = [
 # For "manual" documents, if this is true, then toplevel headings are parts,
 # not chapters.
 #latex_use_parts = False
-
+latex_toplevel_sectioning = 'part'
 # If true, show page references after internal links.
 #latex_show_pagerefs = False
 

From 7c1fb847f4a006a8713e48939910a368f82819b8 Mon Sep 17 00:00:00 2001
From: efetis <eofetisov@gmail.com>
Date: Wed, 6 Feb 2019 17:32:47 -0800
Subject: [PATCH 274/405] Slight tweak to sed in doc/Makefile

---
 doc/Makefile | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 3bb4c44502..a38186666a 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -126,8 +126,13 @@ pdf: $(OBJECTS) $(ANCHORCHECK)
                 deactivate ;\
 	)
 	@cd latex && \
-	  sed -i '' 's/\\begin{equation}//g' LAMMPS.tex && \
-	  sed -i '' 's/\\end{equation}//g' LAMMPS.tex && \
+          sed 's/latexmk -pdf -dvi- -ps-/pdflatex/g' Makefile > temp && \
+	  mv temp Makefile && \
+	  sed 's/\\begin{equation}//g' LAMMPS.tex > tmp.tex && \
+	  mv tmp.tex LAMMPS.tex && \
+	  sed 's/\\end{equation}//g' LAMMPS.tex > tmp.tex && \
+	  mv tmp.tex LAMMPS.tex && \
+	  make && \
 	  make && \
 	  mv LAMMPS.pdf ../Manual.pdf && \
 	  cd ../; 

From 927dc262b21f048576fe5de7ea1c1214c3654f4d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 6 Feb 2019 23:41:45 -0600
Subject: [PATCH 275/405] Update CMake & Install.py for KIM API v2

---
 cmake/CMakeLists.txt |  4 ++--
 lib/kim/Install.py   | 10 +++-------
 2 files changed, 5 insertions(+), 9 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ae2510c68b..ffef5d07c5 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -663,8 +663,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.0-beta.3.txz
-      URL_MD5 67c103a00e84865848d004837262c76e
+      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.0.txz
+      URL_MD5 1ff8f563ad5991f7a2a25b35a13d7308
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 544fe2b65d..e2465eec85 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-v2-2.0.0-beta.3"
+version = "kim-api-v2-2.0.0"
 
 # help message
 
@@ -35,19 +35,15 @@ Syntax from lib dir: python Install.py -b -v version  -a kim-name
 Examples:
 
 make lib-kim args="-b" # install KIM API lib with only example models
-make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model
+make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
-make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"    # only add one model or model driver
+make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005"    # only add one model or model driver
 
 See the list of KIM model drivers here:
 https://openkim.org/kim-items/model-drivers/alphabetical
 
 See the list of all KIM models here:
 https://openkim.org/kim-items/models/by-model-drivers
-
-See the list of example KIM models included by default here:
-https://openkim.org/kim-api
-in the "What is in the KIM API source package?" section
 """
 
 pgroup = parser.add_mutually_exclusive_group()

From 6068a719ff4d6641a5f703594da83b7d8fadcf65 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 6 Feb 2019 23:53:47 -0600
Subject: [PATCH 276/405] Updated example/kim/log.* files

---
 ... log.06Feb2019.in.kim.lj.lmp.newton-off.1} | 24 +++++++++----------
 ... log.06Feb2019.in.kim.lj.lmp.newton-off.4} | 22 ++++++++---------
 ...> log.06Feb2019.in.kim.lj.lmp.newton-on.1} | 20 ++++++++--------
 ...> log.06Feb2019.in.kim.lj.lmp.newton-on.4} | 22 ++++++++---------
 ...1 => log.06Feb2019.in.kim.lj.newton-off.1} | 22 ++++++++---------
 ...4 => log.06Feb2019.in.kim.lj.newton-off.4} | 22 ++++++++---------
 ....1 => log.06Feb2019.in.kim.lj.newton-on.1} | 22 ++++++++---------
 ....4 => log.06Feb2019.in.kim.lj.newton-on.4} | 22 ++++++++---------
 8 files changed, 88 insertions(+), 88 deletions(-)
 rename examples/kim/{log.12Dec2018.in.kim.lj.lmp.newton-off.1 => log.06Feb2019.in.kim.lj.lmp.newton-off.1} (71%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.lmp.newton-off.4 => log.06Feb2019.in.kim.lj.lmp.newton-off.4} (71%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.lmp.newton-on.1 => log.06Feb2019.in.kim.lj.lmp.newton-on.1} (74%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.lmp.newton-on.4 => log.06Feb2019.in.kim.lj.lmp.newton-on.4} (71%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.newton-off.1 => log.06Feb2019.in.kim.lj.newton-off.1} (75%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.newton-off.4 => log.06Feb2019.in.kim.lj.newton-off.4} (80%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.newton-on.1 => log.06Feb2019.in.kim.lj.newton-on.1} (75%)
 rename examples/kim/{log.12Dec2018.in.kim.lj.newton-on.4 => log.06Feb2019.in.kim.lj.newton-on.4} (80%)

diff --git a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
similarity index 71%
rename from examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1
rename to examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
index 0b67cc1ccb..5925fd750d 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1
+++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00307703 secs
+  Time spent = 0.004499 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -26,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.58348 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s
+99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.2621     | 2.2621     | 2.2621     |   0.0 | 87.56
-Neigh   | 0.28294    | 0.28294    | 0.28294    |   0.0 | 10.95
-Comm    | 0.0057185  | 0.0057185  | 0.0057185  |   0.0 |  0.22
-Output  | 0.00010109 | 0.00010109 | 0.00010109 |   0.0 |  0.00
-Modify  | 0.023396   | 0.023396   | 0.023396   |   0.0 |  0.91
-Other   |            | 0.009175   |            |       |  0.36
+Pair    | 2.5638     | 2.5638     | 2.5638     |   0.0 | 87.54
+Neigh   | 0.31935    | 0.31935    | 0.31935    |   0.0 | 10.90
+Comm    | 0.006833   | 0.006833   | 0.006833   |   0.0 |  0.23
+Output  | 0.000107   | 0.000107   | 0.000107   |   0.0 |  0.00
+Modify  | 0.027806   | 0.027806   | 0.027806   |   0.0 |  0.95
+Other   |            | 0.01091    |            |       |  0.37
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -52,4 +52,4 @@ Total # of neighbors = 2370499
 Ave neighs/atom = 74.0781
 Neighbor list builds = 3
 Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:03
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
similarity index 71%
rename from examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4
rename to examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
index e2ee8e39bb..c1ca108c7b 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4
+++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.000934124 secs
+  Time spent = 0.001039 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -26,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.76167 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 11.343 ns/day, 2.116 hours/ns, 131.290 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.65549    | 0.6589     | 0.66089    |   0.3 | 86.51
-Neigh   | 0.075691   | 0.075959   | 0.07641    |   0.1 |  9.97
-Comm    | 0.0073049  | 0.007397   | 0.0074785  |   0.1 |  0.97
-Output  | 5.6982e-05 | 0.00014746 | 0.00024986 |   0.0 |  0.02
-Modify  | 0.0068338  | 0.0068703  | 0.0068941  |   0.0 |  0.90
-Other   |            | 0.0124     |            |       |  1.63
+Pair    | 0.65171    | 0.65891    | 0.67656    |   1.3 | 84.63
+Neigh   | 0.07924    | 0.079548   | 0.07997    |   0.1 | 10.22
+Comm    | 0.006755   | 0.0069015  | 0.007072   |   0.2 |  0.89
+Output  | 4.6e-05    | 9.725e-05  | 0.000203   |   0.0 |  0.01
+Modify  | 0.006841   | 0.006941   | 0.007015   |   0.1 |  0.89
+Other   |            | 0.02618    |            |       |  3.36
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
similarity index 74%
rename from examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1
rename to examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
index 91731438de..53555743d7 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1
+++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00311494 secs
+  Time spent = 0.003479 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -26,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.22646 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s
+Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s
 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.0344     | 2.0344     | 2.0344     |   0.0 | 91.38
-Neigh   | 0.14575    | 0.14575    | 0.14575    |   0.0 |  6.55
-Comm    | 0.01127    | 0.01127    | 0.01127    |   0.0 |  0.51
-Output  | 0.000103   | 0.000103   | 0.000103   |   0.0 |  0.00
-Modify  | 0.024057   | 0.024057   | 0.024057   |   0.0 |  1.08
-Other   |            | 0.01083    |            |       |  0.49
+Pair    | 1.9892     | 1.9892     | 1.9892     |   0.0 | 91.26
+Neigh   | 0.14506    | 0.14506    | 0.14506    |   0.0 |  6.65
+Comm    | 0.011049   | 0.011049   | 0.011049   |   0.0 |  0.51
+Output  | 9.1e-05    | 9.1e-05    | 9.1e-05    |   0.0 |  0.00
+Modify  | 0.02347    | 0.02347    | 0.02347    |   0.0 |  1.08
+Other   |            | 0.01094    |            |       |  0.50
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
similarity index 71%
rename from examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4
rename to examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
index 92eb8ba8bc..f0fdf66193 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4
+++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.000946045 secs
+  Time spent = 0.000919 secs
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -26,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.639437 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.55655    | 0.55752    | 0.55833    |   0.1 | 87.19
-Neigh   | 0.040557   | 0.040752   | 0.041148   |   0.1 |  6.37
-Comm    | 0.024693   | 0.025886   | 0.026853   |   0.5 |  4.05
-Output  | 4.6015e-05 | 5.1558e-05 | 6.0081e-05 |   0.0 |  0.01
-Modify  | 0.0088108  | 0.0089263  | 0.0090554  |   0.1 |  1.40
-Other   |            | 0.006306   |            |       |  0.99
+Pair    | 0.55365    | 0.5566     | 0.55868    |   0.2 | 87.63
+Neigh   | 0.041495   | 0.0418     | 0.04211    |   0.1 |  6.58
+Comm    | 0.019086   | 0.021075   | 0.023898   |   1.2 |  3.32
+Output  | 4.4e-05    | 5.025e-05  | 6e-05      |   0.0 |  0.01
+Modify  | 0.009315   | 0.0093595  | 0.009422   |   0.0 |  1.47
+Other   |            | 0.006263   |            |       |  0.99
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
similarity index 75%
rename from examples/kim/log.12Dec2018.in.kim.lj.newton-off.1
rename to examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
index c25368b917..0ab258fe0d 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1
+++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00450015 secs
+  Time spent = 0.003446 secs
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
 Neighbor list info ...
@@ -28,20 +28,20 @@ Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 3.35585 on 1 procs for 100 steps with 32000 atoms
+Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s
-99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.9239     | 2.9239     | 2.9239     |   0.0 | 87.13
-Neigh   | 0.38492    | 0.38492    | 0.38492    |   0.0 | 11.47
-Comm    | 0.0072038  | 0.0072038  | 0.0072038  |   0.0 |  0.21
-Output  | 0.00010204 | 0.00010204 | 0.00010204 |   0.0 |  0.00
-Modify  | 0.028316   | 0.028316   | 0.028316   |   0.0 |  0.84
-Other   |            | 0.01146    |            |       |  0.34
+Pair    | 2.6562     | 2.6562     | 2.6562     |   0.0 | 88.05
+Neigh   | 0.31903    | 0.31903    | 0.31903    |   0.0 | 10.58
+Comm    | 0.00634    | 0.00634    | 0.00634    |   0.0 |  0.21
+Output  | 9.1e-05    | 9.1e-05    | 9.1e-05    |   0.0 |  0.00
+Modify  | 0.024723   | 0.024723   | 0.024723   |   0.0 |  0.82
+Other   |            | 0.01032    |            |       |  0.34
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
similarity index 80%
rename from examples/kim/log.12Dec2018.in.kim.lj.newton-off.4
rename to examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
index c8c52d6e09..c17ea6afb7 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4
+++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.00106215 secs
+  Time spent = 0.000921 secs
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
@@ -34,20 +34,20 @@ Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.930494 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.890192 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 9.285 ns/day, 2.585 hours/ns, 107.470 timesteps/s
-99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 9.706 ns/day, 2.473 hours/ns, 112.335 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.80926    | 0.81195    | 0.81464    |   0.3 | 87.26
-Neigh   | 0.089949   | 0.092688   | 0.095287   |   0.8 |  9.96
-Comm    | 0.007302   | 0.0074284  | 0.0075471  |   0.1 |  0.80
-Output  | 0.00012898 | 0.00014371 | 0.00016093 |   0.0 |  0.02
-Modify  | 0.011517   | 0.011761   | 0.011959   |   0.2 |  1.26
-Other   |            | 0.006522   |            |       |  0.70
+Pair    | 0.77867    | 0.77906    | 0.7794     |   0.0 | 87.52
+Neigh   | 0.087831   | 0.088176   | 0.088805   |   0.1 |  9.91
+Comm    | 0.006358   | 0.0065898  | 0.006815   |   0.3 |  0.74
+Output  | 4.9e-05    | 5.975e-05  | 6.8e-05    |   0.0 |  0.01
+Modify  | 0.010265   | 0.010429   | 0.010678   |   0.2 |  1.17
+Other   |            | 0.005874   |            |       |  0.66
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
similarity index 75%
rename from examples/kim/log.12Dec2018.in.kim.lj.newton-on.1
rename to examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
index eec26307ac..59d018e12a 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1
+++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 1 by 1 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.0030508 secs
+  Time spent = 0.003089 secs
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
 Neighbor list info ...
@@ -28,20 +28,20 @@ Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.97001 on 1 procs for 100 steps with 32000 atoms
+Loop time of 3.05849 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 2.909 ns/day, 8.250 hours/ns, 33.670 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.5982     | 2.5982     | 2.5982     |   0.0 | 87.48
-Neigh   | 0.32516    | 0.32516    | 0.32516    |   0.0 | 10.95
-Comm    | 0.012059   | 0.012059   | 0.012059   |   0.0 |  0.41
-Output  | 0.000103   | 0.000103   | 0.000103   |   0.0 |  0.00
-Modify  | 0.023878   | 0.023878   | 0.023878   |   0.0 |  0.80
-Other   |            | 0.01058    |            |       |  0.36
+Pair    | 2.6786     | 2.6786     | 2.6786     |   0.0 | 87.58
+Neigh   | 0.33105    | 0.33105    | 0.33105    |   0.0 | 10.82
+Comm    | 0.012602   | 0.012602   | 0.012602   |   0.0 |  0.41
+Output  | 9.5e-05    | 9.5e-05    | 9.5e-05    |   0.0 |  0.00
+Modify  | 0.024858   | 0.024858   | 0.024858   |   0.0 |  0.81
+Other   |            | 0.01132    |            |       |  0.37
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
similarity index 80%
rename from examples/kim/log.12Dec2018.in.kim.lj.newton-on.4
rename to examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
index 6c0da32ba4..da8c9f0faa 100644
--- a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4
+++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
@@ -1,11 +1,11 @@
-LAMMPS (24 Oct 2018)
+LAMMPS (1 Feb 2019)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 4.43 4.43 4.43
 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
   1 by 2 by 2 MPI processor grid
 Created 32000 atoms
-  Time spent = 0.000946999 secs
+  Time spent = 0.000893 secs
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
@@ -34,20 +34,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0          200    6290.8194            0    7118.0584    129712.25 
      100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.891065 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.903182 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 9.696 ns/day, 2.475 hours/ns, 112.225 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s
+99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.75777    | 0.75864    | 0.75996    |   0.1 | 85.14
-Neigh   | 0.088332   | 0.088883   | 0.089737   |   0.2 |  9.97
-Comm    | 0.027187   | 0.02829    | 0.029602   |   0.6 |  3.17
-Output  | 4.9114e-05 | 5.4777e-05 | 6.6042e-05 |   0.0 |  0.01
-Modify  | 0.0088358  | 0.0089488  | 0.0091376  |   0.1 |  1.00
-Other   |            | 0.00625    |            |       |  0.70
+Pair    | 0.76173    | 0.76349    | 0.76597    |   0.2 | 84.53
+Neigh   | 0.088773   | 0.088938   | 0.089074   |   0.0 |  9.85
+Comm    | 0.032018   | 0.03452    | 0.03638    |   0.9 |  3.82
+Output  | 4e-05      | 4.425e-05  | 5.2e-05    |   0.0 |  0.00
+Modify  | 0.009278   | 0.0093917  | 0.009528   |   0.1 |  1.04
+Other   |            | 0.006797   |            |       |  0.75
 
 Nlocal:    8000 ave 8018 max 7967 min
 Histogram: 1 0 0 0 0 0 1 0 0 2

From 019e534f80a966ee1c2b656ceae2a41e6613f5f0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Feb 2019 01:16:48 -0500
Subject: [PATCH 277/405] some small tweaks, fixes for typos, and url
 corrections for the manual

---
 doc/.gitignore                  |  1 +
 doc/src/Install_windows.txt     |  2 +-
 doc/src/Manual.txt              | 10 ++--------
 doc/utils/sphinx-config/conf.py |  2 +-
 4 files changed, 5 insertions(+), 10 deletions(-)

diff --git a/doc/.gitignore b/doc/.gitignore
index 7d30949237..b20157057c 100644
--- a/doc/.gitignore
+++ b/doc/.gitignore
@@ -1,4 +1,5 @@
 /html
+/latex
 /spelling
 /LAMMPS.epub
 /LAMMPS.mobi
diff --git a/doc/src/Install_windows.txt b/doc/src/Install_windows.txt
index 78de4f09f7..7d5aab34f5 100644
--- a/doc/src/Install_windows.txt
+++ b/doc/src/Install_windows.txt
@@ -12,7 +12,7 @@ Download an executable for Windows :h3
 Pre-compiled Windows installers which install LAMMPS executables on a
 Windows system can be downloaded from this site:
 
-"http://rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html
+"http://packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html
 
 Note that each installer package has a date in its name, which
 corresponds to the LAMMPS version of the same date.  Installers for
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index b477ce9cf0..f5c6f914c7 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -37,27 +37,21 @@ LAMMPS is an open-source code, distributed freely under the terms of
 the GNU Public License (GPL).
 
 The "LAMMPS website"_lws has a variety of information about the code.
-It includes links to an on-line version of this manual, a "mail
+It includes links to an on-line version of this manual, a "mailing
 list"_http://lammps.sandia.gov/mail.html where users can post
-questions, and a "GitHub site"https://github.com/lammps/lammps where
+questions, and a "GitHub site"_https://github.com/lammps/lammps where
 all LAMMPS development is coordinated.
 
 :line
 
-"PDF file"_Manual.pdf of the entire manual, generated by
-"htmldoc"_http://freecode.com/projects/htmldoc
-
 The content for this manual is part of the LAMMPS distribution.  You
 can build a local copy of the Manual as HTML pages or a PDF file, by
 following the steps on the "Manual build"_Manual_build.html doc page.
-
 There is also a "Developer.pdf"_Developer.pdf document which gives
 a brief description of the basic code structure of LAMMPS.
 
 :line
 
-This manual is organized into the following sections.
-
 Once you are familiar with LAMMPS, you may want to bookmark "this
 page"_Commands.html since it gives quick access to a doc page for
 every LAMMPS command.
diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 3056687ff8..8a8b887a5e 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -219,7 +219,7 @@ latex_elements = {
 #  author, documentclass [howto, manual, or own class]).
 latex_documents = [
   ('Manual', 'LAMMPS.tex', 'LAMMPS Documentation',
-   'Steve Plimpton', 'manual'),
+   'The LAMMPS Developers', 'manual'),
 ]
 
 # The name of an image file (relative to this directory) to place at the top of

From 622eb4790220dfca53e40edf537ee4782cd94db6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Feb 2019 01:16:48 -0500
Subject: [PATCH 278/405] some small tweaks, fixes for typos, and url
 corrections for the manual

---
 doc/.gitignore                  |  1 +
 doc/src/Install_windows.txt     |  2 +-
 doc/src/Manual.txt              | 10 ++--------
 doc/utils/sphinx-config/conf.py |  2 +-
 4 files changed, 5 insertions(+), 10 deletions(-)

diff --git a/doc/.gitignore b/doc/.gitignore
index 96112ac19c..920c5b9830 100644
--- a/doc/.gitignore
+++ b/doc/.gitignore
@@ -1,5 +1,6 @@
 /latex
 /html
+/latex
 /spelling
 /LAMMPS.epub
 /LAMMPS.mobi
diff --git a/doc/src/Install_windows.txt b/doc/src/Install_windows.txt
index 78de4f09f7..7d5aab34f5 100644
--- a/doc/src/Install_windows.txt
+++ b/doc/src/Install_windows.txt
@@ -12,7 +12,7 @@ Download an executable for Windows :h3
 Pre-compiled Windows installers which install LAMMPS executables on a
 Windows system can be downloaded from this site:
 
-"http://rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html
+"http://packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html
 
 Note that each installer package has a date in its name, which
 corresponds to the LAMMPS version of the same date.  Installers for
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index b477ce9cf0..f5c6f914c7 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -37,27 +37,21 @@ LAMMPS is an open-source code, distributed freely under the terms of
 the GNU Public License (GPL).
 
 The "LAMMPS website"_lws has a variety of information about the code.
-It includes links to an on-line version of this manual, a "mail
+It includes links to an on-line version of this manual, a "mailing
 list"_http://lammps.sandia.gov/mail.html where users can post
-questions, and a "GitHub site"https://github.com/lammps/lammps where
+questions, and a "GitHub site"_https://github.com/lammps/lammps where
 all LAMMPS development is coordinated.
 
 :line
 
-"PDF file"_Manual.pdf of the entire manual, generated by
-"htmldoc"_http://freecode.com/projects/htmldoc
-
 The content for this manual is part of the LAMMPS distribution.  You
 can build a local copy of the Manual as HTML pages or a PDF file, by
 following the steps on the "Manual build"_Manual_build.html doc page.
-
 There is also a "Developer.pdf"_Developer.pdf document which gives
 a brief description of the basic code structure of LAMMPS.
 
 :line
 
-This manual is organized into the following sections.
-
 Once you are familiar with LAMMPS, you may want to bookmark "this
 page"_Commands.html since it gives quick access to a doc page for
 every LAMMPS command.
diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 736aac3eb9..29de3af156 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -221,7 +221,7 @@ latex_elements = {
 #  author, documentclass [howto, manual, or own class]).
 latex_documents = [
   ('Manual', 'LAMMPS.tex', 'LAMMPS Documentation',
-   'Steve Plimpton', 'manual'),
+   'The LAMMPS Developers', 'manual'),
 ]
 
 # The name of an image file (relative to this directory) to place at the top of

From ad8aeb8b00ef2306776baa2d242b79928acfb756 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Feb 2019 14:11:02 +0100
Subject: [PATCH 279/405] using POSIX compatible version of strdup() (i.e.
 _strdup()) on windows

---
 src/lmpwindows.h | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/lmpwindows.h b/src/lmpwindows.h
index ae2a545717..546fa62535 100644
--- a/src/lmpwindows.h
+++ b/src/lmpwindows.h
@@ -4,6 +4,7 @@
 #endif
 #include <direct.h>
 #include <cmath>
+#include <cstring>
 // LAMMPS uses usleep with 100 ms arguments, no microsecond precision needed
 #if !defined(__MINGW32__)
 #include "sleep.h"
@@ -15,6 +16,7 @@
 #define ATOBIGINT _atoi64
 
 #define pclose _pclose
+#define strdup _strdup
 
 // the following functions ared defined to get rid of
 // 'ambiguous call to overloaded function' error in VSS for mismathched type arguments

From 8da5289638d5386bbb45435a82bc0b390898e822 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Feb 2019 14:40:52 +0100
Subject: [PATCH 280/405] add readme file adapted from
 https://github.com/pmla/polyhedral-template-matching/blob/master/README.md to
 USER-PTM package

---
 src/USER-PTM/README | 26 ++++++++++++++++++++++++++
 1 file changed, 26 insertions(+)
 create mode 100644 src/USER-PTM/README

diff --git a/src/USER-PTM/README b/src/USER-PTM/README
new file mode 100644
index 0000000000..42b8738f86
--- /dev/null
+++ b/src/USER-PTM/README
@@ -0,0 +1,26 @@
+
+This package provides the compute ptm/atom command for LAMMPS which implements the
+Polyhedral Template Matching algorithm for analysis of molecular dynamics simulation data
+
+The method is currently (Fall 2018) included in OVITO, LAMMPS, and ASAP.
+
+OVITO PTM documentation: http://www.ovito.org/manual/particles.modifiers.polyhedral_template_matching.html
+
+LAMMPS PTM documentation: http://lammps.sandia.gov/doc/compute_ptm_atom.html
+
+ASAP PTM documentation: http://wiki.fysik.dtu.dk/asap/Local%20crystalline%20order
+
+
+If you use PTM in a publication, please reference:
+
+Peter Mahler Larsen and Søren Schmidt and Jakob Schiøtz
+Robust structural identification via polyhedral template matching
+Modelling Simul. Mater. Sci. Eng. 24 (2016) 055007
+
+Article available at:
+http://stacks.iop.org/0965-0393/24/i=5/a=055007
+
+Preprint available at:
+http://arxiv.org/abs/1603.05143
+
+

From 4d192e541e40a8870d4ae4757703be8ee0c173c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Feb 2019 16:06:54 -0500
Subject: [PATCH 281/405] update github contribution guidelines text

---
 .github/CONTRIBUTING.md | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md
index 1631fd618c..a52afb66c1 100644
--- a/.github/CONTRIBUTING.md
+++ b/.github/CONTRIBUTING.md
@@ -2,10 +2,10 @@
 
 Thank your for considering to contribute to the LAMMPS software project.
 
-The following is a set of guidelines as well as explanations of policies and workflows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project.
+The following is a set of guidelines as well as explanations of policies and work flows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project.
 
 Thus please also have a look at:
-* [The Section on submitting new features for inclusion in LAMMPS of the Manual](http://lammps.sandia.gov/doc/Section_modify.html#mod-15)
+* [The Section on submitting new features for inclusion in LAMMPS of the Manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
 * [The LAMMPS GitHub Tutorial in the Manual](http://lammps.sandia.gov/doc/Howto_github.html)
 
 ## Table of Contents
@@ -18,7 +18,7 @@ Thus please also have a look at:
 * [Suggesting Enhancements](#suggesting-enhancements)
 * [Contributing Code](#contributing-code)
 
-[GitHub Workflows](#github-workflows)
+[GitHub Work flows](#github-workflows)
 * [Issues](#issues)
 * [Pull Requests](#pull-requests)
 
@@ -26,17 +26,17 @@ __
 
 ## I don't want to read this whole thing I just have a question!
 
-> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the ['lammps-users' mailing list](http://lammps.sandia.gov/mail.html). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](http://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using.
+> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the ['lammps-users' mailing list](https://lammps.sandia.gov/mail.html). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using.
 
 ## How Can I Contribute?
 
 There are several ways how you can actively contribute to the LAMMPS project: you can discuss compiling and using LAMMPS, and solving LAMMPS related problems with other LAMMPS users on the lammps-users mailing list, you can report bugs or suggest enhancements by creating issues on GitHub (or posting them to the lammps-users mailing list), and you can contribute by submitting pull requests on GitHub or e-mail your code
-to one of the [LAMMPS core developers](http://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
+to one of the [LAMMPS core developers](https://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
 
 ### Discussing How To Use LAMMPS
 
 The LAMMPS mailing list is hosted at SourceForge. The mailing list began in 2005, and now includes tens of thousands of messages in thousands of threads. LAMMPS developers try to respond to posted questions in a timely manner, but there are no guarantees. Please consider that people live in different timezone and may not have time to answer e-mails outside of their work hours.
-You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](http://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response.
+You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response.
 
 Anyone can browse/search previous questions/answers in the archives. You do not have to subscribe to the list to post questions, receive answers (to your questions), or browse/search the archives. You **do** need to subscribe to the list if you want emails for **all** the posts (as individual messages or in digest form), or to answer questions yourself. Feel free to sign up and help us out! Answering questions from fellow LAMMPS users is a great way to pay back the community for providing you a useful tool for free, and to pass on the advice you have received yourself to others. It improves your karma and helps you understand your own research better.
 
@@ -44,7 +44,7 @@ If you post a message and you are a subscriber, your message will appear immedia
 
 ### Reporting Bugs
 
-While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](http://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
+While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
 
 When you click on the green "New Issue" button, you will be provided with a text field, where you can enter your message. That text field with contain a template with several headlines and some descriptions. Keep the headlines that are relevant to your reported potential bug and replace the descriptions with the information as suggested by the descriptions.
 You can also attach small text files (please add the file name extension `.txt` or it will be rejected), images, or small compressed text files (using gzip, do not use RAR or 7-ZIP or similar tools that are uncommon outside of Windows machines). In many cases, bugs are best illustrated by providing a small input deck (do **not** attach your entire production input, but remove everything that is not required to reproduce the issue, and scale down your system size, that the resulting calculation runs fast and can be run on small desktop quickly).
@@ -62,13 +62,13 @@ To be able to submit an issue on GitHub, you have to register for an account (fo
 
 We encourage users to submit new features or modifications for LAMMPS to the core developers so they can be added to the LAMMPS distribution. The preferred way to manage and coordinate this is by submitting a pull request at the LAMMPS project on GitHub. For any larger modifications or programming project, you are encouraged to contact the LAMMPS developers ahead of time, in order to discuss implementation strategies and coding guidelines, that will make it easier to integrate your contribution and result in less work for everybody involved. You are also encouraged to search through the list of open issues on GitHub and submit a new issue for a planned feature, so you would not duplicate the work of others (and possibly get scooped by them) or have your work duplicated by others.
 
-How quickly your contribution will be integrated depends largely on how much effort it will cause to integrate and test it, how much it requires changes to the core code base, and of how much interest it is to the larger LAMMPS community. Please see below for a checklist of typical requirements. Once you have prepared everything, see [this tutorial](http://lammps.sandia.gov/doc/Howto_github.html)
+How quickly your contribution will be integrated depends largely on how much effort it will cause to integrate and test it, how much it requires changes to the core code base, and of how much interest it is to the larger LAMMPS community. Please see below for a checklist of typical requirements. Once you have prepared everything, see [this tutorial](https://lammps.sandia.gov/doc/Howto_github.html)
  for instructions on how to submit your changes or new files through a GitHub pull request
 
 Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list.
 
 * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI.
-* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, class header files should not import any system headers outside <stdio.h>, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. Header files must not import namespaces with using. This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
+* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of <cstdio>, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. Header files must not import namespaces with using. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
 * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `<name>.cpp` and `<name>.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features.
 * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory.
 * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code.
@@ -102,10 +102,10 @@ For bug reports, the next step is that one of the core LAMMPS developers will se
 
 ### Pull Requests
 
-For submitting pull requests, there is a [detailed tutorial](http://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers.
+For submitting pull requests, there is a [detailed tutorial](https://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers.
 Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a simple compilation test, i.e. will test whether your submitted code can be compiled under various conditions. It will also do a check on whether your included documentation translates cleanly. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each the pull request is updated with a push to the remote branch on GitHub.
-Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that.
-You may also receive comments and suggestions on the overall submission or specific details. If permitted, additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes.
+Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assesment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). 
+You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes.
 The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer.
 If the assigned developer is satisfied and considers the submission ready for inclusion into LAMMPS, the pull request will receive approvals and be merged into the master branch by one of the core LAMMPS developers. After the pull request is merged, you may delete the feature branch used for the pull request in your personal LAMMPS fork.
 Since the learning curve for git is quite steep for efficiently managing remote repositories, local and remote branches, pull requests and more, do not hesitate to ask questions, if you are not sure about how to do certain steps that are asked of you. Even if the changes asked of you do not make sense to you, they may be important for the LAMMPS developers. Please also note, that these all are guidelines and nothing set in stone. So depending on the nature of the contribution, the workflow may be adjusted.

From ae85ca18fc9bf210b72ac64beee45d374777c0c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Feb 2019 15:53:46 +0100
Subject: [PATCH 282/405] provide multiple and more specific pull request
 templates

---
 .github/PULL_REQUEST_TEMPLATE.md              | 29 ----------
 .github/PULL_REQUEST_TEMPLATE/bug_fix.md      | 42 ++++++++++++++
 .../maintenance_refactoring.md                | 35 ++++++++++++
 .github/PULL_REQUEST_TEMPLATE/new_feature.md  | 56 +++++++++++++++++++
 .../update_enhancement.md                     | 42 ++++++++++++++
 5 files changed, 175 insertions(+), 29 deletions(-)
 delete mode 100644 .github/PULL_REQUEST_TEMPLATE.md
 create mode 100644 .github/PULL_REQUEST_TEMPLATE/bug_fix.md
 create mode 100644 .github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md
 create mode 100644 .github/PULL_REQUEST_TEMPLATE/new_feature.md
 create mode 100644 .github/PULL_REQUEST_TEMPLATE/update_enhancement.md

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
deleted file mode 100644
index 77c81ea69d..0000000000
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ /dev/null
@@ -1,29 +0,0 @@
-## Purpose
-
-_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request. If this addresses an open GitHub Issue, mention the issue number, e.g. with `fixes #221` or `closes #135`, so that issue will be automatically closed when the pull request is merged_
-
-## Author(s)
-
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
-
-## Backward Compatibility
-
-_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
-
-## Implementation Notes
-
-_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
-
-## Post Submission Checklist
-
-_Please check the fields below as they are completed_
-- [ ] The feature or features in this pull request is complete
-- [ ] Suitable new documentation files and/or updates to the existing docs are included
-- [ ] One or more example input decks are included
-- [ ] The source code follows the LAMMPS formatting guidelines
-
-## Further Information, Files, and Links
-
-_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
-
-
diff --git a/.github/PULL_REQUEST_TEMPLATE/bug_fix.md b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md
new file mode 100644
index 0000000000..cea04c6873
--- /dev/null
+++ b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md
@@ -0,0 +1,42 @@
+---
+name: Bug fix
+about: Submit a pull request that fixes one or more bugs
+title: "[BUGFIX] _Replace With Suitable Title_"
+labels: bugfix
+assignees: ''
+
+---
+
+**Summary**
+
+_Briefly describe the bug or bugs, that are eliminated by this pull request._
+
+**Related Issue(s)**
+
+_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`._
+
+**Author(s)**
+
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+
+**Licensing**
+
+By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified.
+
+**Backward Compatibility**
+
+_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+
+**Detailed Description**
+
+_Provide any relevant details about how the fixed bug can be reproduced, how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+
+## Post Submission Checklist
+
+_Please check the fields below as they are completed *after* the pull request is submitted_
+- [ ] The code in this pull request is complete
+- [ ] The source code follows the LAMMPS formatting guidelines
+
+## Further Information, Files, and Links
+
+_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. to download input decks for testing)_
diff --git a/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md
new file mode 100644
index 0000000000..b3599cb36d
--- /dev/null
+++ b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md
@@ -0,0 +1,35 @@
+---
+name: Maintenance or Refactoring
+about: Submit a pull request that does code refactoring or other maintenance changes
+title: "[MAINTENANCE] _Replace With Suitable Title_"
+labels: maintenance
+assignees: ''
+
+---
+
+**Summary**
+
+_Briefly describe the included changes._
+
+**Related Issue(s)**
+
+_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`.
+
+**Author(s)**
+
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+
+**Licensing**
+
+By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified.
+
+**Detailed Description**
+
+_Provide any relevant details about the included changes._
+
+## Post Submission Checklist
+
+_Please check the fields below as they are completed *after* the pull request is submitted_
+- [ ] The pull request is complete
+- [ ] The source code follows the LAMMPS formatting guidelines
+
diff --git a/.github/PULL_REQUEST_TEMPLATE/new_feature.md b/.github/PULL_REQUEST_TEMPLATE/new_feature.md
new file mode 100644
index 0000000000..e9d16a0fc7
--- /dev/null
+++ b/.github/PULL_REQUEST_TEMPLATE/new_feature.md
@@ -0,0 +1,56 @@
+---
+name: New Feature
+about: Submit a pull request that adds new Features (complete files) to LAMMPS
+title: "[New Feature] _Replace With Suitable Title_"
+labels: enhancement
+assignees: ''
+
+---
+
+**Summary**
+
+_Briefly describe the new feature(s) included in this pull request._
+
+**Related Issues**
+
+_If this addresses an existing (open) GitHub issue, e.g. a feature request, mention the issue number here following a pound sign (aka hashmark), e.g. `#331`._
+
+**Author(s)**
+
+_Please state name and affiliation of the author or authors that should be credited with the features added in this pull request. Please provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_
+
+**Licensing**
+
+_Please add *yes* or *no* to the following two statements (please contact @lammps/core if you have questions about this)_
+
+My contribution may be licensed as GPL v2 (default LAMMPS license):
+My contribution may be licensed as LGPL (for use as a library with proprietary software):
+
+**Backward Compatibility**
+
+_Please state if any of the changes in this pull request will affect backward compatibility for inputs, and - if yes - explain what has been changed and why_
+
+**Implementation Notes**
+
+_Provide any relevant details about how the new features are implemented, how correctness was verified, what platforms (OS, compiler, MPI, hardware, number of processors, accelerator(s)) it was tested on_
+
+## Post Submission Checklist
+
+_Please check the fields below as they are completed *after* the pull request has been submitted_
+
+- [ ] The feature or features in this pull request is complete
+- [ ] Licensing information is complete
+- [ ] Corresponding author information is complete
+- [ ] The source code follows the LAMMPS formatting guidelines
+- [ ] Suitable new documentation files and/or updates to the existing docs are included
+- [ ] The added/updated documentation is integrated and tested with the documentation build system
+- [ ] The feature has been verified to work with the conventional build system
+- [ ] The feature has been verified to work with the CMake based build system
+- [ ] A package specific README file has been included or updated
+- [ ] One or more example input decks are included
+
+## Further Information, Files, and Links
+
+_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
+
+
diff --git a/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md
new file mode 100644
index 0000000000..52ef91e6c1
--- /dev/null
+++ b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md
@@ -0,0 +1,42 @@
+---
+name: Update or Enhancement
+about: Submit a pull request that provides update or enhancements for a package or feature in LAMMPS
+title: "[UPDATE] _Replace With Suitable Title_"
+labels: enhancement
+assignees: ''
+
+---
+
+**Summary**
+
+_Briefly describe what kind of updates or enhancements for a package or feature are included. If you are not the original author of the package or feature, please mention, whether your contribution was created independently or in collaboration/cooperation with the original author._
+
+**Author(s)**
+
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+
+**Licensing**
+
+By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the original package or feature(s) that are updated or amended by this pull request.
+
+**Backward Compatibility**
+
+_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+
+**Implementation Notes**
+
+_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
+
+**Post Submission Checklist**
+
+_Please check the fields below as they are completed_
+- [ ] The feature or features in this pull request is complete
+- [ ] Suitable updates to the existing docs are included
+- [ ] One or more example input decks are included
+- [ ] The source code follows the LAMMPS formatting guidelines
+
+**Further Information, Files, and Links**
+
+_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
+
+

From a71159578eb89e5578e049c43bccbe9b39939428 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 02:29:03 -0500
Subject: [PATCH 283/405] fix typo

---
 doc/github-development-workflow.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md
index ddc19daad9..ee64703707 100644
--- a/doc/github-development-workflow.md
+++ b/doc/github-development-workflow.md
@@ -123,7 +123,7 @@ Here are some items to check:
     * float.h -> cfloat
     * limits.h -> climits
     * math.h -> cmath
-    * omplex.h -> complex
+    * complex.h -> complex
     * setjmp.h -> csetjmp
     * signal.h -> csignal
     * stddef.h -> cstddef

From 997727d26cb9b8121e8805ddbc721755093795f9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 14:21:37 +0100
Subject: [PATCH 284/405] add a code of conduct to github project

complete the "github open source best practices" setup by adapting a
code of conduct for any public communications about LAMMPS on github.
---
 .github/CODE_OF_CONDUCT.md | 67 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 67 insertions(+)
 create mode 100644 .github/CODE_OF_CONDUCT.md

diff --git a/.github/CODE_OF_CONDUCT.md b/.github/CODE_OF_CONDUCT.md
new file mode 100644
index 0000000000..0e681c280d
--- /dev/null
+++ b/.github/CODE_OF_CONDUCT.md
@@ -0,0 +1,67 @@
+# Code of Conduct for the LAMMPS Project on GitHub
+
+## Our Pledge
+
+In the interest of fostering an open and welcoming environment, we as LAMMPS
+developers, contributors, and maintainers pledge to making participation in
+our project a harassment-free experience for everyone.
+
+## Our Standards
+
+Examples of behavior that contributes to creating a positive environment
+include:
+
+* Using welcoming and inclusive language
+* Being respectful of differing viewpoints and experiences
+* Gracefully accepting constructive criticism
+* Focusing on what is best for the community
+* Showing empathy towards other community members
+
+Examples of unacceptable behavior by participants include:
+
+* The use of explicit language or imagery
+* Trolling, insulting/derogatory comments, and personal or political attacks
+* Public or private harassment
+* Publishing others' private information, such as a physical or electronic
+  address, without explicit permission
+
+## Our Responsibilities
+
+Project maintainers are responsible for clarifying the standards of acceptable
+behavior and are expected to take appropriate and fair corrective action in
+response to any instances of unacceptable behavior.
+
+Project maintainers have the right and responsibility to remove, edit, or
+reject comments, commits, code, issues, and other contributions that are not
+aligned to this Code of Conduct, or to ban temporarily or permanently any
+developer, maintainer, or contributor for this or other behaviors that they
+deem inappropriate, threatening, offensive, or harmful.
+
+## Scope
+
+This Code of Conduct applies to all public exchanges in the LAMMPS project
+on GitHub and in submitted code.
+
+## Enforcement
+
+Instances of abusive, harassing, or otherwise unacceptable behavior may be
+reported by contacting the project team at developer@lammps.org. All
+complaints will be reviewed and investigated and will result in a response
+that is deemed necessary and appropriate to the circumstances. The project
+team is obligated to maintain confidentiality with regard to the reporter
+of an incident.
+
+Project maintainers who do not follow or enforce the Code of Conduct in good
+faith may face temporary or permanent repercussions as determined by other
+members of the project's leadership.
+
+## Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4,
+available at https://www.contributor-covenant.org/version/1/4/code-of-conduct.html
+
+[homepage]: https://www.contributor-covenant.org
+
+For answers to common questions about this code of conduct, see
+https://www.contributor-covenant.org/faq
+

From 1b4ed9cb8d0bb682d4b844a3e90d4531e940209b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 16:24:48 +0100
Subject: [PATCH 285/405] revert region optimization to create_atoms

---
 src/create_atoms.cpp | 20 --------------------
 1 file changed, 20 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 83175b9afb..ba04de026d 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -727,26 +727,6 @@ void CreateAtoms::add_lattice()
   domain->lattice->bbox(1,bboxhi[0],bboxhi[1],bboxhi[2],
                         xmin,ymin,zmin,xmax,ymax,zmax);
 
-  // narrow down min/max further by extent of the region, if possible
-
-  if ((style == REGION) && domain->regions[nregion]->bboxflag) {
-    double rxmin = domain->regions[nregion]->extent_xlo;
-    double rxmax = domain->regions[nregion]->extent_xhi;
-    double rymin = domain->regions[nregion]->extent_ylo;
-    double rymax = domain->regions[nregion]->extent_yhi;
-    double rzmin = domain->regions[nregion]->extent_zlo;
-    double rzmax = domain->regions[nregion]->extent_zhi;
-    domain->lattice->box2lattice(rxmin,rymin,rzmin);
-    domain->lattice->box2lattice(rxmax,rymax,rzmax);
-
-    if (rxmin > xmin) xmin = (rxmin > xmax) ? xmax : rxmin;
-    if (rxmax < xmax) xmax = (rxmax < xmin) ? xmin : rxmax;
-    if (rymin > ymin) ymin = (rymin > ymax) ? ymax : rymin;
-    if (rymax < ymax) ymax = (rymax < ymin) ? ymin : rymax;
-    if (rzmin > zmin) zmin = (rzmin > zmax) ? zmax : rzmin;
-    if (rzmax < zmax) zmax = (rzmax < zmin) ? zmin : rzmax;
-  }
-
   // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox
   // overlap = any part of a unit cell (face,edge,pt) in common with my subbox
   // in lattice space, subbox is a tilted box

From 773476634b9a936b5a13a871fe8d196c1a603799 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 8 Feb 2019 08:50:26 -0700
Subject: [PATCH 286/405] Update Kokkos library in LAMMPS to v2.8.00

---
 lib/kokkos/CHANGELOG.md                       | 21 +++++++++++++++++++
 .../src/Threads/Kokkos_Threads_Parallel.hpp   |  9 ++++----
 lib/kokkos/master_history.txt                 |  1 +
 3 files changed, 26 insertions(+), 5 deletions(-)

diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index 5564096ea1..9d503663ae 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,26 @@
 # Change Log
 
+## [2.8.00](https://github.com/kokkos/kokkos/tree/2.8.00) (2019-02-05)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.24...2.8.00)
+
+**Implemented enhancements:**
+
+- Capability, Tests: C++14 support and testing [\#1914](https://github.com/kokkos/kokkos/issues/1914)
+- Capability: Add environment variables for all command line arguments [\#1798](https://github.com/kokkos/kokkos/issues/1798)
+- Capability: --kokkos-ndevices not working for Slurm [\#1920](https://github.com/kokkos/kokkos/issues/1920)
+- View: Undefined behavior when deep copying from and to an empty unmanaged view [\#1967](https://github.com/kokkos/kokkos/issues/1967)
+- BuildSystem: nvcc\_wrapper should stop immediately if nvcc is not in PATH [\#1861](https://github.com/kokkos/kokkos/issues/1861)
+
+**Fixed bugs:**
+
+- Cuda: Fix Volta Issues 1 Non-deterministic behavior on Volta, runs fine on Pascal [\#1949](https://github.com/kokkos/kokkos/issues/1949)
+- Cuda: Fix Volta Issues 2 CUDA Team Scan gives wrong values on Volta with -G compile flag [\#1942](https://github.com/kokkos/kokkos/issues/1942)
+- Cuda: illegal warp sync in parallel\_reduce by functor on Turing 75 [\#1958](https://github.com/kokkos/kokkos/issues/1958)
+- Threads: Pthreads backend does not handle RangePolicy with offset correctly [\#1976](https://github.com/kokkos/kokkos/issues/1976)
+- Atomics: atomic\_fetch\_oper has no case for Kokkos::complex\<double\> or other 16-byte types [\#1951](https://github.com/kokkos/kokkos/issues/1951)
+- MDRangePolicy: Fix zero-length range [\#1948](https://github.com/kokkos/kokkos/issues/1948)
+- TeamThreadRange: TeamThreadRange MaxLoc reduce doesnt compile  [\#1909](https://github.com/kokkos/kokkos/issues/1909)
+
 ## [2.7.24](https://github.com/kokkos/kokkos/tree/2.7.24) (2018-11-04)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.00...2.7.24)
 
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index be33ab7034..42269176ed 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -142,16 +142,15 @@ private:
 
     WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
 
-    exec.set_work_range(0,range.end()-range.begin(),self.m_policy.chunk_size());
+    exec.set_work_range(range.begin()-self.m_policy.begin(),range.end()-self.m_policy.begin(),self.m_policy.chunk_size());
     exec.reset_steal_target();
     exec.barrier();
 
     long work_index = exec.get_work_index();
 
     while(work_index != -1) {
-      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size()+range.begin();
+      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size()+self.m_policy.begin();
       const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
-
       ParallelFor::template exec_range< WorkTag >
         ( self.m_functor , begin , end );
       work_index = exec.get_work_index();
@@ -470,14 +469,14 @@ private:
     const ParallelReduce & self = * ((const ParallelReduce *) arg );
     const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
 
-    exec.set_work_range(0,range.end()-range.begin(),self.m_policy.chunk_size());
+    exec.set_work_range(range.begin()-self.m_policy.begin(),range.end()-self.m_policy.begin(),self.m_policy.chunk_size());
     exec.reset_steal_target();
     exec.barrier();
 
     long work_index = exec.get_work_index();
     reference_type update = ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() );
     while(work_index != -1) {
-      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size() + range.begin();
+      const Member begin = static_cast<Member>(work_index) * self.m_policy.chunk_size() + self.m_policy.begin();
       const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
       ParallelReduce::template exec_range< WorkTag >
         ( self.m_functor , begin , end
diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt
index 08453309da..777f080c49 100644
--- a/lib/kokkos/master_history.txt
+++ b/lib/kokkos/master_history.txt
@@ -15,3 +15,4 @@ tag:  2.5.00     date: 12:15:2017    master: dfe685f4    develop: ec7ad6d8
 tag:  2.6.00     date: 03:07:2018    master: 62e760fa    develop: d1ba7d71
 tag:  2.7.00     date: 05:24:2018    master: e01945d0    develop: 2d13f608
 tag:  2.7.24     date: 11:04:2018    master: d3a94192    develop: 7a06fc81
+tag:  2.8.00     date: 02:05:2019    master: 34931a36    develop: d1659d1d

From 82355342bfabdbfd57c6e0a85f5ddb72c4c23b96 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 17:08:15 +0100
Subject: [PATCH 287/405] improve wording about avoiding namespace imports in
 headers

---
 .github/CONTRIBUTING.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md
index a52afb66c1..5a67c547df 100644
--- a/.github/CONTRIBUTING.md
+++ b/.github/CONTRIBUTING.md
@@ -68,7 +68,7 @@ How quickly your contribution will be integrated depends largely on how much eff
 Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list.
 
 * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI.
-* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of <cstdio>, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. Header files must not import namespaces with using. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
+* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of <cstdio>, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
 * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `<name>.cpp` and `<name>.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features.
 * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory.
 * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code.

From a35f407dfc9d149d43035d2cedcd0f60f1abeccb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 17:15:22 +0100
Subject: [PATCH 288/405] Patch release 8 February 2019

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index b477ce9cf0..08dc9a19fb 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="1 Feb 2019 version">
+<META NAME="docnumber" CONTENT="8 Feb 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-1 Feb 2019 version :c,h2
+8 Feb 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index e2a390864d..f15fa13e02 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "1 Feb 2019"
+#define LAMMPS_VERSION "8 Feb 2019"

From b4765683dac25b026b10879f3570c45722d3dd90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 8 Feb 2019 15:27:16 -0500
Subject: [PATCH 289/405] restore generic pull request template (for now)

---
 .github/PULL_REQUEST_TEMPLATE.md | 40 +++++++++++++++++++++++---------
 1 file changed, 29 insertions(+), 11 deletions(-)

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index 77c81ea69d..32b76a079c 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -1,28 +1,46 @@
-## Purpose
+**Summary**
 
-_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request. If this addresses an open GitHub Issue, mention the issue number, e.g. with `fixes #221` or `closes #135`, so that issue will be automatically closed when the pull request is merged_
+_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request._
 
-## Author(s)
+**Related Issues**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_
+__If this addresses an open GitHub Issue, mention the issue number here. Use the phrases `fixes #221` or `closes #135`, when you want those issues to be automatically closed when the pull request is merged_
 
-## Backward Compatibility
+**Author(s)**
+
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_
+
+**Licensing**
+
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under the GNU General Public License version 2.
+
+_Please complete the following statement by adding "yes" or "no":_
+My contribution may be re-licensed as LGPL (for use of LAMMPS as a library linked to proprietary software):
+
+**Backward Compatibility**
 
 _Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
 
-## Implementation Notes
+**Implementation Notes**
 
 _Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
 
-## Post Submission Checklist
+**Post Submission Checklist**
+
+_Please check the fields below as they are completed **after** the pull request has been submitted_
 
-_Please check the fields below as they are completed_
 - [ ] The feature or features in this pull request is complete
-- [ ] Suitable new documentation files and/or updates to the existing docs are included
-- [ ] One or more example input decks are included
+- [ ] Licensing information is complete
+- [ ] Corresponding author information is complete
 - [ ] The source code follows the LAMMPS formatting guidelines
+- [ ] Suitable new documentation files and/or updates to the existing docs are included
+- [ ] The added/updated documentation is integrated and tested with the documentation build system
+- [ ] The feature has been verified to work with the conventional build system
+- [ ] The feature has been verified to work with the CMake based build system
+- [ ] A package specific README file has been included or updated
+- [ ] One or more example input decks are included
 
-## Further Information, Files, and Links
+**Further Information, Files, and Links**
 
 _Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_
 

From 0fade44b43f89d39448700f6150acc5c60a43ade Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Sat, 9 Feb 2019 08:45:03 +0100
Subject: [PATCH 290/405] Update install.py

---
 python/install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/install.py b/python/install.py
index 2cd6562557..5a97b6106d 100644
--- a/python/install.py
+++ b/python/install.py
@@ -22,7 +22,7 @@ else: pydir = ""
 # copy lammps.py to pydir if it exists
 # if pydir not specified, install in site-packages via distutils setup()
 
-if sys.platform == 'darwin':
+if 'liblammps.dylib' in os.listdir('../src/'):
   lib_ext = ".dylib"
 else: 
   lib_ext = ".so"

From 277f8356b1f34e3e449871c376706b2db1a724f7 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Sat, 9 Feb 2019 08:46:22 +0100
Subject: [PATCH 291/405] Update lammps.py

---
 python/lammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps.py b/python/lammps.py
index 3d5fc7a6b2..c5c7dca33d 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -85,7 +85,7 @@ class lammps(object):
     # fall back to loading with a relative path,
     #   typically requires LD_LIBRARY_PATH to be set appropriately
 
-    if sys.platform == 'darwin':
+    if 'liblammps.dylib' in os.listdir(modpath):
       lib_ext = ".dylib"
     else:
       lib_ext = ".so"

From 39b6e0b7c863c73994b19f323add91d4175a9e40 Mon Sep 17 00:00:00 2001
From: Diaz <adriandiaz@ufl.edu>
Date: Mon, 11 Feb 2019 16:55:31 -0500
Subject: [PATCH 292/405] allowing shrink wrap with comm tiled

---
 src/read_data.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 4d7c855065..7d2f7b7802 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -872,9 +872,9 @@ void ReadData::command(int narg, char **arg)
   if (domain->nonperiodic == 2) {
     if (domain->triclinic) domain->x2lamda(atom->nlocal);
     domain->reset_box();
-    comm->init();
-    comm->exchange();
-    if (atom->map_style) atom->map_set();
+    Irregular *irregular = new Irregular(lmp);
+    irregular->migrate_atoms(1);
+    delete irregular;
     if (domain->triclinic) domain->lamda2x(atom->nlocal);
 
     bigint natoms;
@@ -1963,7 +1963,7 @@ void ReadData::parse_keyword(int first)
     }
     while (eof == 0 && done == 0) {
       int blank = strspn(line," \t\n\r");
-      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
+      if ((blank == strlen(line)) || (line[blank] == '#')) {
         if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       } else done = 1;
     }

From d2093fe8c2909a56e7e24080b60f4453cb018cb6 Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <46537160+Adrian-Diaz@users.noreply.github.com>
Date: Mon, 11 Feb 2019 18:39:07 -0700
Subject: [PATCH 293/405] fixing a version conflict for an if statement

---
 src/read_data.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7d2f7b7802..a640368fb0 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1963,7 +1963,7 @@ void ReadData::parse_keyword(int first)
     }
     while (eof == 0 && done == 0) {
       int blank = strspn(line," \t\n\r");
-      if ((blank == strlen(line)) || (line[blank] == '#')) {
+      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
         if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       } else done = 1;
     }

From 4b8621e7ef9927058653d6f9cd48882a042c6563 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Mon, 11 Feb 2019 19:46:22 -0800
Subject: [PATCH 294/405] Added additional tutorials for the dynamical matrix
 calculator

---
 .../dynamical_matrix_command/GaAs/GaAs.py     | 39 +++++++++++++
 .../dynamical_matrix_command/GaN/GaN.py       | 39 +++++++++++++
 .../dynamical_matrix_command/Quartz/quartz.py | 57 +++++++++++++++++++
 .../{ => Silicon}/README.md                   |  4 +-
 .../{ => Silicon}/Si.opt.tersoff              |  0
 .../{ => Silicon}/ff-silicon.lmp              |  0
 .../{ => Silicon}/in.silicon                  |  0
 .../lmp_bank/amorphous_silicon.lmp            |  0
 .../{ => Silicon}/lmp_bank/silicon_216.lmp    |  0
 .../{ => Silicon}/lmp_bank/silicon_512.lmp    |  0
 .../{ => Silicon}/lmp_bank/silicon_8.lmp      |  0
 .../{ => Silicon}/results/dynmat.dat          |  0
 .../{ => Silicon}/results/out.silicon         |  0
 .../{ => Silicon}/silicon_input_file.lmp      |  0
 .../{ => silicon}/Manual.md                   |  0
 .../{ => silicon}/README.md                   |  4 +-
 .../{ => silicon}/Si.opt.tersoff              |  0
 .../{ => silicon}/combine.sh                  |  0
 .../{ => silicon}/ff-silicon.lmp              |  0
 .../{ => silicon}/in.silicon                  |  0
 .../{ => silicon}/lmp_bank/silicon_216.lmp    |  0
 .../{ => silicon}/lmp_bank/silicon_512.lmp    |  0
 .../{ => silicon}/lmp_bank/silicon_8.lmp      |  0
 .../{ => silicon}/results/out.silicon         |  0
 .../{ => silicon}/results/third_order         |  0
 .../{ => silicon}/silicon_input_file.lmp      |  0
 src/USER-PHONON/third_order.cpp               | 13 ++---
 27 files changed, 144 insertions(+), 12 deletions(-)
 create mode 100644 examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
 create mode 100644 examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
 create mode 100644 examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/README.md (77%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/Si.opt.tersoff (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/ff-silicon.lmp (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/in.silicon (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/lmp_bank/amorphous_silicon.lmp (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/lmp_bank/silicon_216.lmp (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/lmp_bank/silicon_512.lmp (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/lmp_bank/silicon_8.lmp (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/results/dynmat.dat (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/results/out.silicon (100%)
 rename examples/USER/phonon/dynamical_matrix_command/{ => Silicon}/silicon_input_file.lmp (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/Manual.md (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/README.md (82%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/Si.opt.tersoff (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/combine.sh (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/ff-silicon.lmp (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/in.silicon (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/lmp_bank/silicon_216.lmp (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/lmp_bank/silicon_512.lmp (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/lmp_bank/silicon_8.lmp (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/results/out.silicon (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/results/third_order (100%)
 rename examples/USER/phonon/third_order_command/{ => silicon}/silicon_input_file.lmp (100%)

diff --git a/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py b/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
new file mode 100644
index 0000000000..1e9d58a71b
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
@@ -0,0 +1,39 @@
+from ase import Atoms, Atom
+from ase.calculators.lammpslib import LAMMPSlib
+import numpy as np
+import matplotlib.pyplot as plt
+from mpi4py import MPI
+
+comm = MPI.COMM_WORLD
+rank = comm.Get_rank()
+
+GaAs = Atoms([Atom('Ga', (0.0, 0.0, 0.0)),
+              Atom('As', (1.413425, 1.413425, 1.413425))],
+             cell=[(0.0, 2.82685, 2.82685), (2.82685, 0.0, 2.82685), (2.82685, 2.82685, 0.0)],
+             pbc=True,)
+
+cmds = ["pair_style bop", "pair_coeff * * ../../../../../potentials/GaAs.bop.table Ga As",
+        "comm_modify cutoff 12"]
+
+mends = ["info system",
+         "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
+         "neigh_modify delay 0"]
+
+N = 5
+GaAs = GaAs.repeat([N, N, N])
+
+lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'As': 2}, amendments=mends, log_file='lammps.log')
+
+GaAs.set_calculator(lammps)
+GaAs.get_potential_energy()
+
+if rank == 0:
+    dynmat = np.loadtxt("dynmat.dat")
+    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
+    eigv = np.linalg.eigvals(dynmat)
+    eigv.sort()
+    eigv = np.sqrt(np.abs(eigv))/(2*np.pi)
+    plt.hist(eigv, 80)
+    plt.xlabel('Frequency (THz)')
+    plt.show()
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py b/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
new file mode 100644
index 0000000000..52e14ca47d
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
@@ -0,0 +1,39 @@
+from ase import Atoms, Atom
+from ase.calculators.lammpslib import LAMMPSlib
+import numpy as np
+import matplotlib.pyplot as plt
+from mpi4py import MPI
+
+comm = MPI.COMM_WORLD
+rank = comm.Get_rank()
+
+GaN = Atoms([Atom('Ga', (1.59, 0.917986928012, 0.0)),
+             Atom('Ga', (1.59, -0.917986928012, 2.583)),
+             Atom('N', (1.59, 0.917986928012, 1.98891)),
+             Atom('N', (1.59, -0.917986928012, 4.57191))],
+            cell=[(1.59, -2.75396078403, 0.0), (1.59, 2.75396078403, 0.0), (0.0, 0.0, 5.166)],
+            pbc=True)
+
+cmds = ["pair_style tersoff", "pair_coeff * * ../../../../../potentials/GaN.tersoff Ga N"]
+
+mends = ["info system",
+         "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
+         "neigh_modify delay 0"]
+
+N = 6
+GaN = GaN.repeat([N, N, N])
+
+lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'N': 2}, amendments=mends, log_file='lammps.log')
+
+GaN.set_calculator(lammps)
+GaN.get_potential_energy()
+
+if rank == 0:
+    dynmat = np.loadtxt("dynmat.dat")
+    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
+    eigv = np.linalg.eigvals(dynmat)
+    eigv.sort()
+    eigv = np.sqrt(np.abs(eigv))/(2*np.pi)
+    plt.hist(eigv, 80)
+    plt.xlabel('Frequency (THz)')
+    plt.show()
diff --git a/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py b/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
new file mode 100644
index 0000000000..79a81aa95c
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
@@ -0,0 +1,57 @@
+from ase import Atoms, Atom
+from ase.calculators.lammpslib import LAMMPSlib
+import numpy as np
+import matplotlib.pyplot as plt
+from mpi4py import MPI
+
+comm = MPI.COMM_WORLD
+rank = comm.Get_rank()
+
+quartz = Atoms(
+    [Atom('Si', (1.1545226, -1.99969180169, 0.0)),
+     Atom('Si', (1.1545226, 1.99969180169, 3.6036)),
+     Atom('Si', (2.6069548, 2.15247249027e-16, 1.8018)),
+     Atom('O', (1.6724232, -0.624132037742, 0.64378314)),
+     Atom('O', (1.6724232, 0.624132037742, 2.9598186618)),
+     Atom('O', (2.1623026, -2.49695388906, 4.2473849418)),
+     Atom('O', (3.5392742, 1.13629495821, 1.1580150582)),
+     Atom('O', (3.5392742, -1.13629495821, 2.4455813382)),
+     Atom('O', (2.1623026, 2.49695388906, 4.76161686))],
+    cell=[(2.458, -4.257380885, 0.0), (2.458, 4.257380885, 0.0), (0.0, 0.0, 5.4054)],
+    pbc=True,
+    )
+
+# number of repeats
+N = 3
+quartz = quartz.repeat([N, N, N])
+
+header = ['units metal',
+          'atom_style charge',
+          'atom_modify map array sort 0 0']
+
+cmds = ["pair_style      buck/coul/long 10.0 8.0",
+        "pair_coeff	1 1      0      1         0",
+        "pair_coeff	1 2   18003.7572 0.20520 133.5381",
+        "pair_coeff	2 2    1388.7730 0.36232 175.0000",
+        "kspace_style ewald 1.0e-12",
+        "set type 1 charge 2.4",
+        "set type 2 charge -1.2"]
+
+mends = ["dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
+         "neigh_modify delay 0"]
+
+
+lammps = LAMMPSlib(lmpcmds=cmds, lammps_header=header, amendments=mends, log_file='lammps.log')
+
+quartz.set_calculator(lammps)
+quartz.get_potential_energy()
+
+if rank == 0:
+    dynmat = np.loadtxt("dynmat.dat")
+    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
+    eigv = np.linalg.eigvals(dynmat)
+    eigv.sort()
+    plt.hist(33*np.sqrt(np.abs(eigv))/(2*np.pi), 80)
+    plt.xlabel('Frequency (cm-1)')
+    plt.show()
+
diff --git a/examples/USER/phonon/dynamical_matrix_command/README.md b/examples/USER/phonon/dynamical_matrix_command/Silicon/README.md
similarity index 77%
rename from examples/USER/phonon/dynamical_matrix_command/README.md
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/README.md
index 8981c1e63a..15ae158c62 100755
--- a/examples/USER/phonon/dynamical_matrix_command/README.md
+++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/README.md
@@ -7,7 +7,7 @@ This directory contains the ingredients to calculate a dynamical matrix.
 Example:
 ```
 NP=4 #number of processors
-mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
 ```
 
 To test out a different silicon example:
@@ -15,7 +15,7 @@ To test out a different silicon example:
 LMP_FILE=amorphous_silicon.lmp
 cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp
 NP=4 #number of processors
-mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
 ```
 
 ## Requires: MANYBODY and MOLECULE packages
diff --git a/examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff b/examples/USER/phonon/dynamical_matrix_command/Silicon/Si.opt.tersoff
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/Si.opt.tersoff
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/Si.opt.tersoff
diff --git a/examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/ff-silicon.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp
diff --git a/examples/USER/phonon/dynamical_matrix_command/in.silicon b/examples/USER/phonon/dynamical_matrix_command/Silicon/in.silicon
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/in.silicon
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/in.silicon
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/lmp_bank/amorphous_silicon.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_216.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_512.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp
diff --git a/examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/lmp_bank/silicon_8.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp
diff --git a/examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/dynmat.dat
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/results/dynmat.dat
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/results/dynmat.dat
diff --git a/examples/USER/phonon/dynamical_matrix_command/results/out.silicon b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/out.silicon
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/results/out.silicon
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/results/out.silicon
diff --git a/examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp
similarity index 100%
rename from examples/USER/phonon/dynamical_matrix_command/silicon_input_file.lmp
rename to examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp
diff --git a/examples/USER/phonon/third_order_command/Manual.md b/examples/USER/phonon/third_order_command/silicon/Manual.md
similarity index 100%
rename from examples/USER/phonon/third_order_command/Manual.md
rename to examples/USER/phonon/third_order_command/silicon/Manual.md
diff --git a/examples/USER/phonon/third_order_command/README.md b/examples/USER/phonon/third_order_command/silicon/README.md
similarity index 82%
rename from examples/USER/phonon/third_order_command/README.md
rename to examples/USER/phonon/third_order_command/silicon/README.md
index a9604e4575..c938734393 100755
--- a/examples/USER/phonon/third_order_command/README.md
+++ b/examples/USER/phonon/third_order_command/silicon/README.md
@@ -8,7 +8,7 @@ Example:
 ```
 $THIRD_ORDER=third_order #tensor output file
 NP=4 #number of processors
-mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
 combine.sh third_order
 ```
 
@@ -18,7 +18,7 @@ $THIRD_ORDER=third_order
 $LMP_FILE=amorphous_silicon.lmp
 cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp
 NP=4 #number of processors
-mpirun -np $NP lmp_mpi < in.silicon > out.silicon
+mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
 bash combine.sh $THIRD_ORDER
 ```
 
diff --git a/examples/USER/phonon/third_order_command/Si.opt.tersoff b/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff
similarity index 100%
rename from examples/USER/phonon/third_order_command/Si.opt.tersoff
rename to examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff
diff --git a/examples/USER/phonon/third_order_command/combine.sh b/examples/USER/phonon/third_order_command/silicon/combine.sh
similarity index 100%
rename from examples/USER/phonon/third_order_command/combine.sh
rename to examples/USER/phonon/third_order_command/silicon/combine.sh
diff --git a/examples/USER/phonon/third_order_command/ff-silicon.lmp b/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp
similarity index 100%
rename from examples/USER/phonon/third_order_command/ff-silicon.lmp
rename to examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp
diff --git a/examples/USER/phonon/third_order_command/in.silicon b/examples/USER/phonon/third_order_command/silicon/in.silicon
similarity index 100%
rename from examples/USER/phonon/third_order_command/in.silicon
rename to examples/USER/phonon/third_order_command/silicon/in.silicon
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp
similarity index 100%
rename from examples/USER/phonon/third_order_command/lmp_bank/silicon_216.lmp
rename to examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp
similarity index 100%
rename from examples/USER/phonon/third_order_command/lmp_bank/silicon_512.lmp
rename to examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp
diff --git a/examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp
similarity index 100%
rename from examples/USER/phonon/third_order_command/lmp_bank/silicon_8.lmp
rename to examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp
diff --git a/examples/USER/phonon/third_order_command/results/out.silicon b/examples/USER/phonon/third_order_command/silicon/results/out.silicon
similarity index 100%
rename from examples/USER/phonon/third_order_command/results/out.silicon
rename to examples/USER/phonon/third_order_command/silicon/results/out.silicon
diff --git a/examples/USER/phonon/third_order_command/results/third_order b/examples/USER/phonon/third_order_command/silicon/results/third_order
similarity index 100%
rename from examples/USER/phonon/third_order_command/results/third_order
rename to examples/USER/phonon/third_order_command/silicon/results/third_order
diff --git a/examples/USER/phonon/third_order_command/silicon_input_file.lmp b/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp
similarity index 100%
rename from examples/USER/phonon/third_order_command/silicon_input_file.lmp
rename to examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index b2a684e6da..41382e64cb 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -168,13 +168,11 @@ void ThirdOrder::options(int narg, char **arg)
     if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
     int iarg = 0;
     const char *filename = "third_order.txt";
-    std::stringstream fss;
 
     while (iarg < narg) {
         if (strcmp(arg[iarg],"file") == 0) {
             if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
-            fss << arg[iarg + 1] << me;
-            filename = fss.str().c_str();
+            filename = arg[iarg + 1];
             file_flag = 1;
             iarg += 2;
         }
@@ -189,7 +187,7 @@ void ThirdOrder::options(int narg, char **arg)
             iarg += 2;
         } else error->all(FLERR,"Illegal dynamical_matrix command");
     }
-    if (file_flag == 1 and me == 0) {
+    if (file_flag == 1 && me == 0) {
         openfile(filename);
     }
 }
@@ -338,10 +336,9 @@ void ThirdOrder::writeMatrix(double *dynmat, int i, int a, int j, int b)
     if (!binaryflag && fp) {
         clearerr(fp);
         for (int k = 0; k < gcount; k++){
-            double norm = pow(dynmat[k*3], 2)
-                          + pow(dynmat[k*3+1], 2)
-                          + pow(dynmat[k+3+2], 2);
-            if (norm > 1.0e-16)
+            if (dynmat[k*3] > 1.0e-16
+                && dynmat[k*3+1] > 1.0e-16
+                && dynmat[k*3+2] > 1.0e-16)
                 fprintf(fp,
                         "%d %d %d %d %d %7.8f %7.8f %7.8f\n",
                         i+1, a + 1, j+1, b + 1, groupmap[k]+1,

From e7c1ca1fca7ac8b91c9ce4fc3b1036f2eca0b3d5 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Tue, 12 Feb 2019 08:07:28 +0100
Subject: [PATCH 295/405] Revert changes

---
 python/install.py | 12 +++---------
 1 file changed, 3 insertions(+), 9 deletions(-)

diff --git a/python/install.py b/python/install.py
index 5a97b6106d..feb6527352 100644
--- a/python/install.py
+++ b/python/install.py
@@ -22,11 +22,6 @@ else: pydir = ""
 # copy lammps.py to pydir if it exists
 # if pydir not specified, install in site-packages via distutils setup()
 
-if 'liblammps.dylib' in os.listdir('../src/'):
-  lib_ext = ".dylib"
-else: 
-  lib_ext = ".so"
-
 if pydir:
   if not os.path.isdir(pydir):
     print( "ERROR: pydir %s does not exist" % pydir)
@@ -41,7 +36,7 @@ if pydir:
   str = "cp ../src/liblammps.so %s" % pydir
   print(str)
   try:
-     shutil.copyfile("../src/liblammps" + lib_ext, os.path.join(pydir,"liblammps" + lib_ext) )
+     shutil.copyfile("../src/liblammps.so", os.path.join(pydir,"liblammps.so") )
   except shutil.Error:
     pass # source and destination are identical
   sys.exit()
@@ -70,7 +65,7 @@ try:
         url = "http://lammps.sandia.gov",
         description = "LAMMPS molecular dynamics library",
         py_modules = ["lammps"],
-        data_files = [(get_python_lib(), ["../src/liblammps" + lib_ext])])
+        data_files = [(get_python_lib(), ["../src/liblammps.so"])])
 except:
   tryuser=True
   print ("Installation into global site-packages dir failed.\nTrying user site dir %s now." % site.USER_SITE)
@@ -86,9 +81,8 @@ if tryuser:
     url = "http://lammps.sandia.gov",
     description = "LAMMPS molecular dynamics library",
     py_modules = ["lammps"],
-    data_files = [(site.USER_SITE, ["../src/liblammps" + lib_ext])])
+    data_files = [(site.USER_SITE, ["../src/liblammps.so"])])
   except: 
     print("Installation into user site package dir failed.\nGo to ../python and install manually.")
 
 
-

From f5e3c538802d4504b074d46c4da142724f1842c4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Tue, 12 Feb 2019 08:08:22 +0100
Subject: [PATCH 296/405] Update install.py

---
 python/install.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/python/install.py b/python/install.py
index feb6527352..9308506fd2 100644
--- a/python/install.py
+++ b/python/install.py
@@ -86,3 +86,4 @@ if tryuser:
     print("Installation into user site package dir failed.\nGo to ../python and install manually.")
 
 
+

From e582c0d4e5eec1b5e22954e3249719e69827deb2 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <jan-janssen@users.noreply.github.com>
Date: Tue, 12 Feb 2019 08:20:54 +0100
Subject: [PATCH 297/405] Update lammps.py

---
 python/lammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps.py b/python/lammps.py
index c5c7dca33d..9b3790f2db 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -85,7 +85,7 @@ class lammps(object):
     # fall back to loading with a relative path,
     #   typically requires LD_LIBRARY_PATH to be set appropriately
 
-    if 'liblammps.dylib' in os.listdir(modpath):
+    if any([f.startswith('liblammps') and f.endswith('.dylib') for f in os.listdir(modpath)]):
       lib_ext = ".dylib"
     else:
       lib_ext = ".so"

From a0b7bf0f5cc17ca39fded5e2c7c80b20b87633aa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 08:07:28 -0500
Subject: [PATCH 298/405] reformat fix wall/gran/region docs

this should make it easier to recognize that these walls can be
moving/rotating/growing/shrinking due to using time dependent
equal style variables in the region definition
---
 doc/src/fix_wall_gran_region.txt | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_wall_gran_region.txt b/doc/src/fix_wall_gran_region.txt
index 50d744b305..e4145c003e 100644
--- a/doc/src/fix_wall_gran_region.txt
+++ b/doc/src/fix_wall_gran_region.txt
@@ -71,12 +71,13 @@ exterior surfaces of regions.
 Regions can either be primitive shapes (block, sphere, cylinder, etc)
 or combinations of primitive shapes specified via the {union} or
 {intersect} region styles.  These latter styles can be used to
-construct particle containers with complex shapes.  Regions can also
-move dynamically via the "region"_region.html command keywords (move)
-and {rotate}, or change their shape by use of variables as inputs to
-the "region"_region.html command.  If such a region is used with this
-fix, then the region surface will move in time in the corresponding
-manner.
+construct particle containers with complex shapes.
+
+Regions can also move dynamically via the "region"_region.html command
+keywords (move) and {rotate}, or change their shape by use of variables
+as inputs to the "region"_region.html command.  If such a region is used
+with this fix, then the region surface will move in time in the
+corresponding manner.
 
 NOTE: As discussed on the "region"_region.html command doc page,
 regions in LAMMPS do not get wrapped across periodic boundaries.  It

From ac7d74f2a5cdcc1b06c0a14f8b12ee7f7a1ec4db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 08:07:44 -0500
Subject: [PATCH 299/405] silence some more compiler warnings about unused
 arguments

---
 src/GPU/pair_lj_class2_gpu.cpp  | 5 +++--
 src/GPU/pair_lj_expand_gpu.cpp  | 5 +++--
 src/GPU/pair_lj_gromacs_gpu.cpp | 2 +-
 3 files changed, 7 insertions(+), 5 deletions(-)

diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index 61b0a8caf1..8a9b2b31e8 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -168,8 +168,9 @@ double PairLJClass2GPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJClass2GPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                 int *ilist, int *numneigh, int **firstneigh)
+void PairLJClass2GPU::cpu_compute(int start, int inum, int eflag,
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index f0a9f67b10..36378bf10e 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -181,8 +181,9 @@ double PairLJExpandGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJExpandGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                  int *ilist, int *numneigh, int **firstneigh)
+void PairLJExpandGPU::cpu_compute(int start, int inum, int eflag,
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index f200679829..cc7010b295 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -177,7 +177,7 @@ double PairLJGromacsGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJGromacsGPU::cpu_compute(int start, int inum, int eflag,
-                                   int vflag, int *ilist,
+                                   int /* vflag */, int *ilist,
                                    int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;

From eb8a6512e284bc407652b17f597dff4103f1537d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 09:44:19 -0500
Subject: [PATCH 300/405] rename and document script to automatically convert
 'default(none)' to 'default(shared)' OpenMP pragmas

---
 doc/src/Build_basics.txt                 | 12 ++++++++++++
 doc/src/Build_extras.txt                 |  4 +++-
 src/USER-OMP/hack_openmp_for_pgi.sh      |  8 --------
 src/USER-OMP/hack_openmp_for_pgi_gcc9.sh | 12 ++++++++++++
 4 files changed, 27 insertions(+), 9 deletions(-)
 delete mode 100755 src/USER-OMP/hack_openmp_for_pgi.sh
 create mode 100755 src/USER-OMP/hack_openmp_for_pgi_gcc9.sh

diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt
index 90a91db60f..fa4ef12586 100644
--- a/doc/src/Build_basics.txt
+++ b/doc/src/Build_basics.txt
@@ -116,6 +116,18 @@ enables OpenMP. For GNU compilers it is -fopenmp.  For (recent) Intel
 compilers it is -qopenmp.  If you are using a different compiler,
 please refer to its documentation.
 
+[OpenMP Compiler compatibility info]: :link(default-none-issues)
+
+Some compilers do not fully support the 'default(none)' directive
+and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0
+semantics, which are incompatible with the OpenMP 3.1 directives used
+in LAMMPS (for maximal compatibility with compiler versions in use).
+In those case, all 'default(none)' directives (which aid in detecting
+incorrect and unwanted sharing) can be replaced with 'default(shared)'
+while dropping all 'shared()' directives. The script
+'src/USER-OMP/hack_openmp_for_pgi_gcc9.sh' can be used to automate
+this conversion.
+
 :line
 
 Choice of compiler and compile/link options :h4,link(compile)
diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 23773651d6..09841bd9d4 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -932,7 +932,9 @@ LINKFLAGS: -fopenmp             # for GNU Compilers
 LINKFLAGS: -qopenmp             # for Intel compilers on Linux :pre
 
 For other platforms and compilers, please consult the documentation
-about OpenMP support for your compiler.
+about OpenMP support for your compiler. Please see the note about
+how to address compatibility "issues with the 'default(none)'
+directive"_Build_basics.html#default-none-issues of some compilers.
 
 :line
 
diff --git a/src/USER-OMP/hack_openmp_for_pgi.sh b/src/USER-OMP/hack_openmp_for_pgi.sh
deleted file mode 100755
index a076fd1fcb..0000000000
--- a/src/USER-OMP/hack_openmp_for_pgi.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/bin/sh
-
-for f in *.h *.cpp
-do \
-   sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \
-       -e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \
-       -i.bak $f
-done
diff --git a/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh b/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh
new file mode 100755
index 0000000000..6f9f30cedd
--- /dev/null
+++ b/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh
@@ -0,0 +1,12 @@
+#!/bin/sh
+
+# convert default(none) directives for OpenMP pragmas to default(shared) and remove shared() directive
+# this allows compiling OpenMP pragmas in LAMMPS with compilers that don't support default(none) properly
+# or require backward incompatible OpenMP 4 and OpenMP 5 semantics
+
+for f in *.h *.cpp
+do \
+   sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \
+       -e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \
+       -i.bak $f
+done

From 36ad48b259244184acc478f3b8b9f2866e9bf63a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 11:28:52 -0500
Subject: [PATCH 301/405] add OpenMP version detection and info output

---
 src/info.cpp   | 37 +++++++++++++++++++++++++++++++++++--
 src/info.h     |  1 +
 src/lammps.cpp |  2 +-
 3 files changed, 37 insertions(+), 3 deletions(-)

diff --git a/src/info.cpp b/src/info.cpp
index 76fb75d7d7..923e18ac33 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -263,7 +263,7 @@ void Info::command(int narg, char **arg)
     fprintf(out,"\nLAMMPS version: %s / %s\n\n",
             universe->version, universe->num_ver);
 
-    char *infobuf = get_os_info();
+    const char *infobuf = get_os_info();
     fprintf(out,"OS information: %s\n\n",infobuf);
     delete[] infobuf;
 
@@ -273,7 +273,7 @@ void Info::command(int narg, char **arg)
     fprintf(out,"sizeof(bigint):   %3d-bit\n",(int)sizeof(bigint)*8);
 
     infobuf = get_compiler_info();
-    fprintf(out,"\nCompiler: %s\n",infobuf);
+    fprintf(out,"\nCompiler: %s with %s\n",infobuf,get_openmp_info());
     delete[] infobuf;
 
     fputs("\nActive compile time flags:\n\n",out);
@@ -1150,6 +1150,39 @@ char *Info::get_compiler_info()
   return buf;
 }
 
+const char *Info::get_openmp_info()
+{
+
+#if !defined(_OPENMP)
+  return (const char *)"OpenMP not enabled";
+#else
+
+// Supported OpenMP version corresponds to the release date of the
+// specifications as posted at https://www.openmp.org/specifications/
+
+#if _OPENMP > 201811
+  return (const char *)"OpenMP newer than v5.0";
+#if _OPENMP == 201811
+  return (const char *)"OpenMP v5.0 or newer";
+#elif _OPENMP == 201511
+  return (const char *)"OpenMP v4.5";
+#elif _OPENMP == 201307
+  return (const char *)"OpenMP v4.0";
+#elif _OPENMP == 201107
+  return (const char *)"OpenMP v3.1";
+#elif _OPENMP == 200805
+  return (const char *)"OpenMP v3.0";
+#elif _OPENMP == 200505
+  return (const char *)"OpenMP v2.5";
+#elif _OPENMP == 200203
+  return (const char *)"OpenMP v2.0";
+#else
+  return (const char *)"unknown OpenMP version";
+#endif
+
+#endif
+}
+
 /* ---------------------------------------------------------------------- */
 
 char **Info::get_variable_names(int &num) {
diff --git a/src/info.h b/src/info.h
index 2ad8424393..ff8f15676d 100644
--- a/src/info.h
+++ b/src/info.h
@@ -42,6 +42,7 @@ class Info : protected Pointers {
 
   static char *get_os_info();
   static char *get_compiler_info();
+  static const char *get_openmp_info();
 
   char **get_variable_names(int &num);
 
diff --git a/src/lammps.cpp b/src/lammps.cpp
index f4fd69bf0d..8a23a4297b 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1087,7 +1087,7 @@ void LAMMPS::print_config(FILE *fp)
   delete[] infobuf;
 
   infobuf = Info::get_compiler_info();
-  fprintf(fp,"Compiler: %s\n\n",infobuf);
+  fprintf(fp,"Compiler: %s with %s\n\n",infobuf,Info::get_openmp_info());
   delete[] infobuf;
 
   fputs("Active compile time flags:\n\n",fp);

From 82187eaac3b49a8ef53880f569fcc18cb46e36d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 11:34:26 -0500
Subject: [PATCH 302/405] fix stupid typo

---
 src/info.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 923e18ac33..481baa1a0b 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1162,7 +1162,7 @@ const char *Info::get_openmp_info()
 
 #if _OPENMP > 201811
   return (const char *)"OpenMP newer than v5.0";
-#if _OPENMP == 201811
+#elif _OPENMP == 201811
   return (const char *)"OpenMP v5.0 or newer";
 #elif _OPENMP == 201511
   return (const char *)"OpenMP v4.5";

From d6200fde93ce3d20ea3d1d573d5a7793071fbab9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Feb 2019 12:17:36 -0500
Subject: [PATCH 303/405] add one more OpenMP version string

---
 src/info.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 481baa1a0b..f56466945e 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1163,7 +1163,9 @@ const char *Info::get_openmp_info()
 #if _OPENMP > 201811
   return (const char *)"OpenMP newer than v5.0";
 #elif _OPENMP == 201811
-  return (const char *)"OpenMP v5.0 or newer";
+  return (const char *)"OpenMP v5.0";
+#elif _OPENMP == 201611
+  return (const char *)"OpenMP v5.0 preview 1";
 #elif _OPENMP == 201511
   return (const char *)"OpenMP v4.5";
 #elif _OPENMP == 201307

From 24ff914e5ab3f00dab557802331f423cf5d556dc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 05:50:03 -0500
Subject: [PATCH 304/405] silence compiler warnings about unused parameters in
 the GPU package

---
 src/GPU/fix_gpu.cpp                    | 4 ++--
 src/GPU/pair_beck_gpu.cpp              | 5 +++--
 src/GPU/pair_born_coul_wolf_gpu.cpp    | 6 +++---
 src/GPU/pair_born_gpu.cpp              | 5 +++--
 src/GPU/pair_buck_coul_cut_gpu.cpp     | 6 +++---
 src/GPU/pair_buck_gpu.cpp              | 4 ++--
 src/GPU/pair_coul_cut_gpu.cpp          | 6 +++---
 src/GPU/pair_coul_debye_gpu.cpp        | 4 ++--
 src/GPU/pair_coul_dsf_gpu.cpp          | 6 +++---
 src/GPU/pair_dpd_gpu.cpp               | 4 ++--
 src/GPU/pair_dpd_tstat_gpu.cpp         | 5 +++--
 src/GPU/pair_gauss_gpu.cpp             | 2 +-
 src/GPU/pair_lj96_cut_gpu.cpp          | 5 +++--
 src/GPU/pair_lj_cubic_gpu.cpp          | 5 +++--
 src/GPU/pair_lj_cut_coul_cut_gpu.cpp   | 6 +++---
 src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 2 +-
 src/GPU/pair_lj_cut_coul_dsf_gpu.cpp   | 6 +++---
 src/GPU/pair_lj_cut_gpu.cpp            | 2 +-
 18 files changed, 44 insertions(+), 39 deletions(-)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 268a741032..b300886e70 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -288,7 +288,7 @@ void FixGPU::min_setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force(int vflag)
+void FixGPU::post_force(int /* vflag */)
 {
   if (!force->pair) return;
 
@@ -320,7 +320,7 @@ void FixGPU::min_post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
+void FixGPU::post_force_respa(int vflag, int /* ilevel */, int /* iloop */)
 {
   post_force(vflag);
 }
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index f929dd437f..e65c53d194 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -171,8 +171,9 @@ double PairBeckGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBeckGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairBeckGPU::cpu_compute(int start, int inum, int eflag,
+                              int /* vflag */, int *ilist,
+                              int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r5,force_beck,factor_lj;
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index df1922d76a..06a2769e10 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -191,9 +191,9 @@ double PairBornCoulWolfGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                      int *ilist, int *numneigh,
-                                      int **firstneigh) {
+void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag,
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair;
   double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 92a7a85997..01e91a9c0b 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -185,8 +185,9 @@ double PairBornGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBornGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                              int *ilist, int *numneigh, int **firstneigh) {
+void PairBornGPU::cpu_compute(int start, int inum, int eflag,
+                              int /* vflag */, int *ilist,
+                              int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r2inv,r6inv,forceborn,factor_lj;
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index 6396e301e3..ce71e9ac41 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -179,9 +179,9 @@ double PairBuckCoulCutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBuckCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                     int *ilist, int *numneigh,
-                                     int **firstneigh) {
+void PairBuckCoulCutGPU::cpu_compute(int start, int inum, int eflag,
+                                     int /* vflag */, int *ilist,
+                                     int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair;
   double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index 20302e4f1a..e6479e46e8 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -182,8 +182,8 @@ double PairBuckGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBuckGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairBuckGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                              int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r2inv,r6inv,forcebuck,factor_lj;
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index d5d9b10abb..436d26fb54 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -186,9 +186,9 @@ double PairCoulCutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                      int *ilist, int *numneigh,
-                                      int **firstneigh)
+void PairCoulCutGPU::cpu_compute(int start, int inum, int eflag,
+                                 int /* vflag */, int *ilist,
+                                 int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index 9fd28bf9c5..c17e21f41f 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -189,8 +189,8 @@ double PairCoulDebyeGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairCoulDebyeGPU::cpu_compute(int start, int inum, int eflag,
-                                        int vflag, int *ilist,
-                                        int *numneigh, int **firstneigh)
+                                   int /* vflag */, int *ilist,
+                                   int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index 75168c3cd9..15a15660dd 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -196,9 +196,9 @@ double PairCoulDSFGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                 int *ilist, int *numneigh,
-                                 int **firstneigh)
+void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag,
+                                 int /* vflag */, int *ilist,
+                                 int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index 293a82ffa9..7d56b47fe5 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -319,8 +319,8 @@ double PairDPDGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
+                             int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index bf02570f43..f093c03a2d 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -336,8 +336,9 @@ double PairDPDTstatGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairDPDTstatGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */,
+                                  int /* vflag */, int *ilist,
+                                  int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index f99a10a680..71fb55f4d0 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -178,7 +178,7 @@ double PairGaussGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairGaussGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+void PairGaussGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
                                int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index 800f13ef60..707d632d9a 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -171,8 +171,9 @@ double PairLJ96CutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJ96CutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                 int *ilist, int *numneigh, int **firstneigh)
+void PairLJ96CutGPU::cpu_compute(int start, int inum, int eflag,
+                                 int /* vflag */, int *ilist,
+                                 int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp
index 366c33191b..669eae4ee4 100644
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@@ -174,8 +174,9 @@ double PairLJCubicGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCubicGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                               int *ilist, int *numneigh, int **firstneigh) {
+void PairLJCubicGPU::cpu_compute(int start, int inum, int eflag,
+                                 int /* vflag */, int *ilist,
+                                 int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,r2inv,r6inv,forcelj,factor_lj;
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index baafcd2d62..99c7bb1c66 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -180,9 +180,9 @@ double PairLJCutCoulCutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                      int *ilist, int *numneigh,
-                                      int **firstneigh)
+void PairLJCutCoulCutGPU::cpu_compute(int start, int inum, int eflag,
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index 662375da2c..450eca5c47 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -184,7 +184,7 @@ double PairLJCutCoulDebyeGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 
 void PairLJCutCoulDebyeGPU::cpu_compute(int start, int inum, int eflag,
-                                        int vflag, int *ilist,
+                                        int /* vflag */, int *ilist,
                                         int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index c8e68140a1..abe7394a8c 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -198,9 +198,9 @@ double PairLJCutCoulDSFGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
-                                      int *ilist, int *numneigh,
-                                      int **firstneigh)
+void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag,
+                                      int /* vflag */, int *ilist,
+                                      int *numneigh, int **firstneigh)
 {
   int i,j,ii,jj,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index af654bcc5d..9a6be3aab9 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -184,7 +184,7 @@ double PairLJCutGPU::memory_usage()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+void PairLJCutGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
                                int *ilist, int *numneigh, int **firstneigh) {
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;

From 38b003261d568efb2d5f65356f75117fd3545046 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 06:04:44 -0500
Subject: [PATCH 305/405] silence compiler warnings about unused parameters in
 USER-OMP package

---
 src/MANYBODY/pair_airebo.cpp        | 2 +-
 src/USER-OMP/fix_gravity_omp.cpp    | 4 ++--
 src/USER-OMP/fix_nve_omp.cpp        | 2 +-
 src/USER-OMP/fix_nve_sphere_omp.cpp | 2 +-
 src/USER-OMP/fix_qeq_comb_omp.cpp   | 2 +-
 src/USER-OMP/fix_qeq_reax_omp.cpp   | 2 +-
 src/USER-OMP/fix_wall_gran_omp.cpp  | 6 +++---
 src/USER-OMP/pair_airebo_omp.cpp    | 2 +-
 src/USER-OMP/pair_rebo_omp.cpp      | 2 +-
 9 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 067eb1634f..2d5c45c1d3 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -2116,7 +2116,7 @@ but of the vector r_ij.
 
 */
 
-double PairAIREBO::bondorderLJ(int i, int j, double /*rij_mod*/[3], double rijmag_mod,
+double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rijmag_mod,
                                double VA, double rij[3], double rijmag,
                                double **f, int vflag_atom)
 {
diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp
index ef1a07aa5a..eae918ec52 100644
--- a/src/USER-OMP/fix_gravity_omp.cpp
+++ b/src/USER-OMP/fix_gravity_omp.cpp
@@ -42,7 +42,7 @@ FixGravityOMP::FixGravityOMP(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-void FixGravityOMP::post_force(int vflag)
+void FixGravityOMP::post_force(int /* vflag */)
 {
   // update gravity due to variables
 
@@ -106,7 +106,7 @@ void FixGravityOMP::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGravityOMP::post_force_respa(int vflag, int ilevel, int iloop)
+void FixGravityOMP::post_force_respa(int vflag, int ilevel, int /* iloop */)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }
diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp
index 9e132aa539..c61ad7155c 100644
--- a/src/USER-OMP/fix_nve_omp.cpp
+++ b/src/USER-OMP/fix_nve_omp.cpp
@@ -29,7 +29,7 @@ FixNVEOMP::FixNVEOMP(LAMMPS *lmp, int narg, char **arg) :
    allow for both per-type and per-atom mass
 ------------------------------------------------------------------------- */
 
-void FixNVEOMP::initial_integrate(int vflag)
+void FixNVEOMP::initial_integrate(int /* vflag */)
 {
   // update v and x of atoms in group
 
diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp
index dd13e58d7c..2286120bee 100644
--- a/src/USER-OMP/fix_nve_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nve_sphere_omp.cpp
@@ -37,7 +37,7 @@ enum{NODLM,DLM};
 
 /* ---------------------------------------------------------------------- */
 
-void FixNVESphereOMP::initial_integrate(int vflag)
+void FixNVESphereOMP::initial_integrate(int /* vflag */)
 {
   double * const * const x = atom->x;
   double * const * const v = atom->v;
diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp
index b898fe3fe4..2f0a90a790 100644
--- a/src/USER-OMP/fix_qeq_comb_omp.cpp
+++ b/src/USER-OMP/fix_qeq_comb_omp.cpp
@@ -73,7 +73,7 @@ void FixQEQCombOMP::init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixQEQCombOMP::post_force(int vflag)
+void FixQEQCombOMP::post_force(int /* vflag */)
 {
   int i,ii,iloop,loopmax,inum,*ilist;
   double heatpq,qmass,dtq,dtq2;
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
index a9ffb32d90..45da91305d 100644
--- a/src/USER-OMP/fix_qeq_reax_omp.cpp
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -275,7 +275,7 @@ void FixQEqReaxOMP::init_storage()
 
 /* ---------------------------------------------------------------------- */
 
-void FixQEqReaxOMP::pre_force(int vflag)
+void FixQEqReaxOMP::pre_force(int /* vflag */)
 {
 
 #ifdef OMP_TIMING
diff --git a/src/USER-OMP/fix_wall_gran_omp.cpp b/src/USER-OMP/fix_wall_gran_omp.cpp
index d45e748b6a..f015135385 100644
--- a/src/USER-OMP/fix_wall_gran_omp.cpp
+++ b/src/USER-OMP/fix_wall_gran_omp.cpp
@@ -37,7 +37,7 @@ FixWallGranOMP::FixWallGranOMP(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-void FixWallGranOMP::post_force(int vflag)
+void FixWallGranOMP::post_force(int /* vflag */)
 {
   double vwall[3];
 
@@ -48,7 +48,7 @@ void FixWallGranOMP::post_force(int vflag)
 
   if (neighbor->ago == 0 && fix_rigid) {
     int tmp;
-    const int * const body = (const int * const) fix_rigid->extract("body",tmp);
+    const int * const body = (const int *) fix_rigid->extract("body",tmp);
     double *mass_body = (double *) fix_rigid->extract("masstotal",tmp);
     if (atom->nmax > nmax) {
       memory->destroy(mass_rigid);
@@ -180,7 +180,7 @@ void FixWallGranOMP::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixWallGranOMP::post_force_respa(int vflag, int ilevel, int iloop)
+void FixWallGranOMP::post_force_respa(int vflag, int ilevel, int /* iloop */)
 {
   if (ilevel == nlevels_respa-1) post_force(vflag);
 }
diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp
index 8decda7cab..ec5c02d727 100644
--- a/src/USER-OMP/pair_airebo_omp.cpp
+++ b/src/USER-OMP/pair_airebo_omp.cpp
@@ -1869,7 +1869,7 @@ there probably also need to be performed here.
 
 */
 
-double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij_mod[3], double rijmag_mod,
+double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], double rijmag_mod,
                                       double VA, double rij[3], double rijmag,
                                       int vflag_atom, ThrData * const thr)
 {
diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp
index 9a1ce8e11b..2b58b45b53 100644
--- a/src/USER-OMP/pair_rebo_omp.cpp
+++ b/src/USER-OMP/pair_rebo_omp.cpp
@@ -24,7 +24,7 @@ PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {}
    global settings
 ------------------------------------------------------------------------- */
 
-void PairREBOOMP::settings(int narg, char **arg)
+void PairREBOOMP::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 

From 76533b1572f916ddda1b90bbca882c6ed4fec367 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 07:19:57 -0500
Subject: [PATCH 306/405] remove dead code and silence compiler warnings in
 USER-YAFF package

---
 src/USER-YAFF/angle_cross.cpp                 |  6 ++---
 src/USER-YAFF/angle_mm3.cpp                   |  4 +--
 src/USER-YAFF/bond_mm3.cpp                    |  9 ++++---
 .../pair_lj_switch3_coulgauss_long.cpp        | 25 ++++++++-----------
 .../pair_mm3_switch3_coulgauss_long.cpp       | 19 ++++++--------
 5 files changed, 28 insertions(+), 35 deletions(-)

diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp
index a31931a23b..6333c2f035 100644
--- a/src/USER-YAFF/angle_cross.cpp
+++ b/src/USER-YAFF/angle_cross.cpp
@@ -61,9 +61,9 @@ void AngleCross::compute(int eflag, int vflag)
   int i1,i2,i3,n,type;
   double delx1,dely1,delz1,delx2,dely2,delz2;
   double eangle,f1[3],f3[3];
-  double dtheta,dtheta2,dtheta3,dtheta4,de_angle;
+  double dtheta;
   double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
-  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double rsq1,rsq2,r1,r2,c,s,b1,b2;
   double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
 
   eangle = 0.0;
@@ -305,7 +305,7 @@ void AngleCross::read_restart(FILE *fp)
 void AngleCross::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->nangletypes; i++)
-    fprintf(fp,"%d %g %g %g %g\n",
+    fprintf(fp,"%d %g %g %g %g %g %g\n",
             i,kss[i],kbs0[i],kbs1[i],r00[i],r01[i],theta0[i]/MY_PI*180.0);
 }
 
diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp
index ccd9b2e20e..4e44f10408 100644
--- a/src/USER-YAFF/angle_mm3.cpp
+++ b/src/USER-YAFF/angle_mm3.cpp
@@ -58,9 +58,7 @@ void AngleMM3::compute(int eflag, int vflag)
   double delx1,dely1,delz1,delx2,dely2,delz2;
   double eangle,f1[3],f3[3];
   double dtheta,dtheta2,dtheta3,dtheta4,de_angle;
-  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
-  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
-  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22;
 
   eangle = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp
index f0e4197c6b..1c464ff895 100644
--- a/src/USER-YAFF/bond_mm3.cpp
+++ b/src/USER-YAFF/bond_mm3.cpp
@@ -201,12 +201,13 @@ void BondMM3::write_data(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double BondMM3::single(int type, double rsq, int i, int j, double &fforce)
+double BondMM3::single(int type, double rsq,
+                       int /* i */, int /* j */, double &fforce)
 {
   /*
-  E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2]
-  with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2)
-  These prefactors are converted here to the correct units
+    E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2]
+    with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2)
+    These prefactors are converted here to the correct units
   */
   double K3 = -2.55/force->angstrom;
   double K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom;
diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
index b3a267807d..91c75d6945 100644
--- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
@@ -82,13 +82,13 @@ PairLJSwitch3CoulGaussLong::~PairLJSwitch3CoulGaussLong()
 
 void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
 {
-  int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair;
-  double fraction,fraction2,table;
+  int i,ii,j,jj,inum,jnum,itype,jtype,itable;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
   double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx;
-  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi;
+  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  double rsq, lookup_corr;
+  double rsq;
 
   evdwl = ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
@@ -109,9 +109,6 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  g_ewaldi = 1.0/g_ewald;
-  g_ewald2i = g_ewaldi*g_ewaldi;
-  lookup_corr = 0.0;
 
   // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {
@@ -610,13 +607,13 @@ void PairLJSwitch3CoulGaussLong::write_data_all(FILE *fp)
 /* ---------------------------------------------------------------------- */
 
 double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
-                                 double rsq,
-                                 double factor_coul, double factor_lj,
-                                 double &fforce)
+                                          double rsq,
+                                          double factor_coul, double factor_lj,
+                                          double &fforce)
 {
-  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2;
-  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj;
-  double expb, ecoul, evdwl, trx, tr, ftr;
+  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
+  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
+  double rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr;
 
   int itable;
 
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
index f8346f1e33..aa656e5b2d 100644
--- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -82,13 +82,13 @@ PairMM3Switch3CoulGaussLong::~PairMM3Switch3CoulGaussLong()
 
 void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
 {
-  int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair;
-  double fraction,fraction2,table;
+  int i,ii,j,jj,inum,jnum,itype,jtype,itable;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
   double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx;
-  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi;
+  double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  double rsq, lookup_corr;
+  double rsq;
 
   evdwl = ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
@@ -109,9 +109,6 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  g_ewaldi = 1.0/g_ewald;
-  g_ewald2i = g_ewaldi*g_ewaldi;
-  lookup_corr = 0.0;
 
   // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {
@@ -615,9 +612,9 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
                                  double factor_coul, double factor_lj,
                                  double &fforce)
 {
-  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2;
-  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj;
-  double expb, ecoul, evdwl, trx, tr, ftr;
+  double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
+  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
+  double expb,rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr;
 
   int itable;
 

From cf86334f43b4f01c2d91749e5debc98c0b8637ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 07:29:26 -0500
Subject: [PATCH 307/405] using int instead of size_t should be more efficient
 and range doesn't seem to be needed

---
 src/USER-MISC/pair_extep.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
index 1e7d17f040..364fd45016 100644
--- a/src/USER-MISC/pair_extep.cpp
+++ b/src/USER-MISC/pair_extep.cpp
@@ -1075,10 +1075,10 @@ void PairExTeP::costheta_d(double *rij_hat, double rij,
 // initialize spline for F_corr (based on PairLCBOP::F_conj)
 
 void PairExTeP::spline_init() {
-  for ( size_t iel=0; iel<atom->ntypes; iel++) {
-    for ( size_t jel=0; jel<atom->ntypes; jel++) {
-      for ( size_t N_ij=0; N_ij<4; N_ij++ ) {
-        for ( size_t N_ji=0; N_ji<4; N_ji++ ) {
+  for ( int iel=0; iel<atom->ntypes; iel++) {
+    for ( int jel=0; jel<atom->ntypes; jel++) {
+      for ( int N_ij=0; N_ij<4; N_ij++ ) {
+        for ( int N_ji=0; N_ji<4; N_ji++ ) {
           TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];
 
           // corner points for each spline function
@@ -1150,8 +1150,8 @@ double PairExTeP::F_corr(int iel, int jel, double Ndij, double Ndji, double *dFN
 
   // compute F_XY
 
-  size_t Ndij_int         = static_cast<size_t>( floor( Ndij ) );
-  size_t Ndji_int         = static_cast<size_t>( floor( Ndji ) );
+  int Ndij_int         = static_cast<int>( floor( Ndij ) );
+  int Ndji_int         = static_cast<int>( floor( Ndji ) );
   double x                = Ndij - Ndij_int;
   double y                = Ndji - Ndji_int;
   TF_corr_param &f  = F_corr_param[iel][jel][Ndij_int][Ndji_int];

From 393948f3639ecfd2c4f6eb863328ee78c7bc39a4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 07:29:45 -0500
Subject: [PATCH 308/405] dead code removal and compiler warning silencing

---
 src/USER-MISC/pair_lebedeva_z.cpp   | 5 ++---
 src/USER-MOLFILE/reader_molfile.cpp | 2 +-
 src/USER-UEF/uef_utils.h            | 1 -
 3 files changed, 3 insertions(+), 5 deletions(-)

diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp
index be9adb993d..5153857c2f 100644
--- a/src/USER-MISC/pair_lebedeva_z.cpp
+++ b/src/USER-MISC/pair_lebedeva_z.cpp
@@ -82,8 +82,8 @@ void PairLebedevaZ::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
-  double rsq,r,rhosq,rho,exp1,exp2,exp3,r6,r8;
-  double frho,sumD,Ulm,fxy,fz,rdsq;
+  double rsq,r,rhosq,exp1,exp2,exp3,r6,r8;
+  double sumD,Ulm,fxy,fz;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   evdwl = 0.0;
@@ -120,7 +120,6 @@ void PairLebedevaZ::compute(int eflag, int vflag)
       delz = ztmp - x[j][2];
       // rho^2 = r^2 - z^2
       rhosq = delx*delx + dely*dely;
-      rho = sqrt(rhosq);
       rsq = rhosq + delz*delz;
 
       if (rsq < cutsq[itype][jtype]) {
diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp
index 8e49f56d5c..bbbe65959e 100644
--- a/src/USER-MOLFILE/reader_molfile.cpp
+++ b/src/USER-MOLFILE/reader_molfile.cpp
@@ -197,7 +197,7 @@ void ReaderMolfile::skip()
 
 bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
                                   int fieldinfo, int nfield,
-                                  int *fieldtype, char **fieldlabel,
+                                  int *fieldtype, char ** /* fieldlabel */,
                                   int scaleflag, int wrapflag, int &fieldflag,
                                   int &xflag, int &yflag, int &zflag)
 {
diff --git a/src/USER-UEF/uef_utils.h b/src/USER-UEF/uef_utils.h
index 0a1cfcc9b2..5936d4f6bd 100644
--- a/src/USER-UEF/uef_utils.h
+++ b/src/USER-UEF/uef_utils.h
@@ -103,7 +103,6 @@ bool mat_same(T x1[3][3], T x2[3][3])
 template<typename T>
 void transpose(T m[3][3])
 {
-  T t[3][3];
   for (int k=0;k<3;k++)
     for (int j=k+1;j<3;j++) {
       T x = m[k][j];

From 8bed429ab7c13bafac990bcc7266fe3f5449d54c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 07:39:55 -0500
Subject: [PATCH 309/405] reduce warnings due to signed/unsiged comparisons

---
 src/USER-MISC/fix_ave_correlate_long.cpp | 26 ++++++++++++------------
 src/USER-MISC/fix_ave_correlate_long.h   |  2 +-
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp
index 5c9f478a65..dc52d94b14 100644
--- a/src/USER-MISC/fix_ave_correlate_long.cpp
+++ b/src/USER-MISC/fix_ave_correlate_long.cpp
@@ -307,7 +307,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
 
   for (int i=0;i<npair;i++)
     for (int j=0;j<numcorrelators;j++) {
-      for (int k=0;k<p;k++) {
+      for (unsigned int k=0;k<p;k++) {
         shift[i][j][k]=-2E10;
         shift2[i][j][k]=0.0;
         correlation[i][j][k]=0.0;
@@ -317,7 +317,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
     }
 
   for (int i=0;i<numcorrelators;i++) {
-    for (int j=0;j<p;j++) ncorrelation[i][j]=0;
+    for (unsigned int j=0;j<p;j++) ncorrelation[i][j]=0;
     naccumulator[i]=0;
     insertindex[i]=0;
   }
@@ -515,7 +515,7 @@ void FixAveCorrelateLong::evaluate() {
   unsigned int jm=0;
 
   // First correlator
-  for (int j=0;j<p;++j) {
+  for (unsigned int j=0;j<p;++j) {
     if (ncorrelation[0][j] > 0) {
       t[jm] = j;
       for (int i=0;i<npair;++i)
@@ -526,7 +526,7 @@ void FixAveCorrelateLong::evaluate() {
 
   // Subsequent correlators
   for (int k=1;k<kmax;++k) {
-    for (int j=dmin;j<p;++j) {
+    for (unsigned int j=dmin;j<p;++j) {
       if (ncorrelation[k][j]>0) {
         t[jm] = j * pow((double)m, k);
         for (int i=0;i<npair;++i)
@@ -610,7 +610,7 @@ void FixAveCorrelateLong::add(const int i, const double w, const int k){
   unsigned int ind1=insertindex[k];
   if (k==0) { // First correlator is different
     int ind2=ind1;
-    for (int j=0;j<p;++j) {
+    for (unsigned int j=0;j<p;++j) {
       if (shift[i][k][ind2] > -1e10) {
         correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2];
         if (i==0) ++ncorrelation[k][j];
@@ -620,7 +620,7 @@ void FixAveCorrelateLong::add(const int i, const double w, const int k){
     }
   } else {
     int ind2=ind1-dmin;
-    for (int j=dmin;j<p;++j) {
+    for (unsigned int j=dmin;j<p;++j) {
       if (ind2<0) ind2+=p;
       if (shift[i][k][ind2] > -1e10) {
         correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2];
@@ -661,7 +661,7 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB,
   unsigned int ind1=insertindex[k];
   if (k==0) {
     int ind2=ind1;
-    for (int j=0;j<p;++j) {
+    for (unsigned int j=0;j<p;++j) {
       if (shift[i][k][ind2] > -1e10) {
         correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2];
         if (i==0) ++ncorrelation[k][j];
@@ -672,7 +672,7 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB,
   }
   else {
     int ind2=ind1-dmin;
-    for (int j=dmin;j<p;++j) {
+    for (unsigned int j=dmin;j<p;++j) {
       if (ind2<0) ind2+=p;
       if (shift[i][k][ind2] > -1e10) {
         correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2];
@@ -743,7 +743,7 @@ void FixAveCorrelateLong::write_restart(FILE *fp) {
     list[n++] = last_accumulated_step;
     for (int i=0;i<npair;i++)
       for (int j=0;j<numcorrelators;j++) {
-        for (int k=0;k<p;k++) {
+        for (unsigned int k=0;k<p;k++) {
           list[n++]=shift[i][j][k];
           list[n++]=shift2[i][j][k];
           list[n++]=correlation[i][j][k];
@@ -752,7 +752,7 @@ void FixAveCorrelateLong::write_restart(FILE *fp) {
         list[n++]=accumulator2[i][j];
       }
     for (int i=0;i<numcorrelators;i++) {
-      for (int j=0;j<p;j++) list[n++]=ncorrelation[i][j];
+      for (unsigned int j=0;j<p;j++) list[n++]=ncorrelation[i][j];
       list[n++]=naccumulator[i];
       list[n++]=insertindex[i];
     }
@@ -779,12 +779,12 @@ void FixAveCorrelateLong::restart(char *buf)
   last_accumulated_step = static_cast<int> (list[n++]);
 
   if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators)
-      || (pin!=p) || (min!=m))
+      || (pin!=(int)p) || (min!=(int)m))
     error->all(FLERR,"Fix ave/correlate/long: restart and input data are different");
 
   for (int i=0;i<npair;i++)
     for (int j=0;j<numcorrelators;j++) {
-      for (int k=0;k<p;k++) {
+      for (unsigned int k=0;k<p;k++) {
         shift[i][j][k] = list[n++];
         shift2[i][j][k] = list[n++];
         correlation[i][j][k] = list[n++];
@@ -793,7 +793,7 @@ void FixAveCorrelateLong::restart(char *buf)
       accumulator2[i][j] = list[n++];
     }
   for (int i=0;i<numcorrelators;i++) {
-    for (int j=0;j<p;j++)
+    for (unsigned int j=0;j<p;j++)
       ncorrelation[i][j] = static_cast<unsigned long int>(list[n++]);
     naccumulator[i] = static_cast<unsigned int> (list[n++]);
     insertindex[i] = static_cast<unsigned int> (list[n++]);
diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h
index 5b38f454ea..548a0e7183 100644
--- a/src/USER-MISC/fix_ave_correlate_long.h
+++ b/src/USER-MISC/fix_ave_correlate_long.h
@@ -52,7 +52,7 @@ class FixAveCorrelateLong : public Fix {
   unsigned int *insertindex;
 
   int numcorrelators; // Recommended 20
-  int p; // Points per correlator (recommended 16)
+  unsigned int p; // Points per correlator (recommended 16)
   unsigned int m; // Num points for average (recommended 2; p mod m = 0)
   unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m
 

From 581b7d354371aff8b241863ed7a790b3fc759188 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 09:23:54 -0500
Subject: [PATCH 310/405] update list of false positives after docs changes

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 9cf3c7467f..5844dd3454 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1951,6 +1951,7 @@ ons
 OO
 openKIM
 OpenMP
+openmp
 openmpi
 opls
 Oppelstrup
@@ -2044,6 +2045,7 @@ peru
 Peskin
 Pettifor
 pfactor
+pgi
 ph
 Phillpot
 phiphi

From 9ac908f05f0135a3aabc6580b1297f46e456688e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 09:52:12 -0500
Subject: [PATCH 311/405] switch download server for voro++ from LBL to
 download.lammps.org, which seems much more reliable

---
 cmake/CMakeLists.txt   | 2 +-
 lib/voronoi/Install.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8b5ab5bcdc..9ad64a59ed 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -453,7 +453,7 @@ if(PKG_VORONOI)
     set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
 
     ExternalProject_Add(voro_build
-      URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
+      URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
       URL_MD5 2338b824c3b7b25590e18e8df5d68af9
       CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
       )
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index bbab40dc6b..6a95637720 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 version = "voro++-0.4.6"
-url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
+url = "https://download.lammps.org/thirdparty/%s.tar.gz" % version
 
 # known checksums for different Voro++ versions. used to validate the download.
 checksums = { \

From 528e6632ed636c9404362f57a1dbe1702111cf12 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 10:41:43 -0500
Subject: [PATCH 312/405] OpenMP doesn't use "version #.#" with their specs,
 but just OpenMP #.#

---
 src/info.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/info.cpp b/src/info.cpp
index f56466945e..983a1e9e92 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1161,23 +1161,23 @@ const char *Info::get_openmp_info()
 // specifications as posted at https://www.openmp.org/specifications/
 
 #if _OPENMP > 201811
-  return (const char *)"OpenMP newer than v5.0";
+  return (const char *)"OpenMP newer than version 5.0";
 #elif _OPENMP == 201811
-  return (const char *)"OpenMP v5.0";
+  return (const char *)"OpenMP 5.0";
 #elif _OPENMP == 201611
-  return (const char *)"OpenMP v5.0 preview 1";
+  return (const char *)"OpenMP 5.0 preview 1";
 #elif _OPENMP == 201511
-  return (const char *)"OpenMP v4.5";
+  return (const char *)"OpenMP 4.5";
 #elif _OPENMP == 201307
-  return (const char *)"OpenMP v4.0";
+  return (const char *)"OpenMP 4.0";
 #elif _OPENMP == 201107
-  return (const char *)"OpenMP v3.1";
+  return (const char *)"OpenMP 3.1";
 #elif _OPENMP == 200805
-  return (const char *)"OpenMP v3.0";
+  return (const char *)"OpenMP 3.0";
 #elif _OPENMP == 200505
-  return (const char *)"OpenMP v2.5";
+  return (const char *)"OpenMP 2.5";
 #elif _OPENMP == 200203
-  return (const char *)"OpenMP v2.0";
+  return (const char *)"OpenMP 2.0";
 #else
   return (const char *)"unknown OpenMP version";
 #endif

From 88b62fa6bdf80f1b3ed5db4d807fadfc376f2742 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Feb 2019 12:43:35 -0500
Subject: [PATCH 313/405] add old style PDF build to "make old" target.

this will create the old style Manual.pdf in the old folder and put Developer.pdf there, too.
---
 doc/Makefile        | 14 +++++++++++++-
 doc/src/lammps.book |  2 +-
 2 files changed, 14 insertions(+), 2 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index a38186666a..044e358bd5 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -39,7 +39,7 @@ help:
 	@echo "Please use \`make <target>' where <target> is one of"
 	@echo "  html       create HTML doc pages in html dir"
 	@echo "  pdf        create Developer.pdf and Manual.pdf in this dir"
-	@echo "  old        create old-style HTML doc pages in old dir"
+	@echo "  old        create old-style HTML doc pages and Manual.pdf in old dir"
 	@echo "  fetch      fetch HTML and PDF files from LAMMPS web site"
 	@echo "  epub       create ePUB format manual for e-book readers"
 	@echo "  mobi       convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)"
@@ -162,6 +162,18 @@ old: utils/txt2html/txt2html.exe
 	  cp Eqs/*.jpg ../old/Eqs; \
 	  cp JPG/* ../old/JPG; \
 	  cp PDF/* ../old/PDF;
+	@(      set -e;\
+		cd src/Developer; \
+		pdflatex developer; \
+		pdflatex developer; \
+		mv developer.pdf ../../old/Developer.pdf; \
+		cd ../../old; \
+	        for s in `echo ../src/*.txt | sed -e 's,\.\./src/,,g' -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \
+			do grep -q ^$$s ../src/lammps.book || \
+			echo WARNING: doc file $$s missing in src/lammps.book; done; \
+		htmldoc --batch ../src/lammps.book;          \
+	)
+
 
 fetch:
 	@rm -rf html_www Manual_www.pdf Developer_www.pdf
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 02a55e3810..4c24719870 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -1,5 +1,5 @@
 #HTMLDOC 1.8.28
--t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all  --owner-password ""  --user-password "" --browserwidth 680 --no-strict --no-overflow
+-t pdf14 -f "Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all  --owner-password ""  --user-password "" --browserwidth 680 --no-strict --no-overflow
 Manual.html
 Intro.html
 Intro_overview.html

From 13f1c7d2d72e69eea5a4359741fda4fa30e153e6 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 13 Feb 2019 20:42:52 -0700
Subject: [PATCH 314/405] bond/react_VLA_compliance

---
 src/USER-MISC/fix_bond_react.cpp | 15 +++++++++++----
 1 file changed, 11 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index b9c357f363..42ebdd69f7 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1174,13 +1174,16 @@ void FixBondReact::superimpose_algorithm()
   for (int i = 0; i < nreacts; i++) {
     if (reaction_count_total[i] > max_rxn[i]) {
       // let's randomly choose rxns to skip, unbiasedly from local and ghostly
-      int local_rxncounts[nprocs];
-      int all_localskips[nprocs];
+      int *local_rxncounts;
+      int *all_localskips;
+      memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts");
+      memory->create(all_localskips,nprocs,"bond/react:all_localskips");
       MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world);
       if (me == 0) {
         int overstep = reaction_count_total[i] - max_rxn[i];
         int delta_rxn = reaction_count[i] + ghostly_rxn_count[i];
-        int rxn_by_proc[delta_rxn];
+        int *rxn_by_proc;
+        memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc");
         for (int j = 0; j < delta_rxn; j++)
           rxn_by_proc[j] = -1; // corresponds to ghostly
         int itemp = 0;
@@ -1195,10 +1198,13 @@ void FixBondReact::superimpose_algorithm()
           if (rxn_by_proc[j] == -1) nghostlyskips[i]++;
           else all_localskips[rxn_by_proc[j]]++;
         }
+        memory->destroy(rxn_by_proc);
       }
       reaction_count_total[i] = max_rxn[i];
       MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world);
       MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world);
+      memory->destroy(local_rxncounts);
+      memory->destroy(all_localskips);
     }
   }
 
@@ -2170,7 +2176,7 @@ void FixBondReact::update_everything()
 
   for (int pass = 0; pass < 2; pass++) {
     update_num_mega = 0;
-    int iskip[nreacts];
+    int *iskip = new int[nreacts];
     for (int i = 0; i < nreacts; i++) iskip[i] = 0;
     if (pass == 0) {
       for (int i = 0; i < local_num_mega; i++) {
@@ -2191,6 +2197,7 @@ void FixBondReact::update_everything()
         update_num_mega++;
       }
     }
+    delete [] iskip;
 
     // mark to-delete atoms
     for (int i = 0; i < update_num_mega; i++) {

From d08979737c5559571a79c6ee92547b9a9c73da4b Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 13 Feb 2019 22:56:56 -0700
Subject: [PATCH 315/405] bond/react:partially_revert_bonding_atom_choice

choose closest eligible bonding partner, unless directly bonded (in which case we assume a bond-breaking reaction)
---
 doc/src/fix_bond_react.txt       | 24 ++++++++++++------------
 src/USER-MISC/fix_bond_react.cpp | 31 +++++++++++++++++++++----------
 2 files changed, 33 insertions(+), 22 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index c5b07bb973..5da0f33e3a 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -146,18 +146,18 @@ A bonding atom pair will be identified if several conditions are met.
 First, a pair of atoms I,J within the specified react-group-ID of type
 itype and jtype must be separated by a distance between {Rmin} and
 {Rmax}. It is possible that multiple bonding atom pairs are
-identified: if the bonding atoms in the pre-reacted template are not
-1-2, 1-3, or 1-4 neighbors, the closest bonding atom partner is set as
-its bonding partner; otherwise, the farthest potential partner is
-chosen. Then, if both an atom I and atom J have each other as their
-nearest bonding partners, these two atoms are identified as the
-bonding atom pair of the reaction site. Once this unique bonding atom
-pair is identified for each reaction, there could two or more
-reactions that involve a given atom on the same timestep. If this is
-the case, only one such reaction is permitted to occur. This reaction
-is chosen randomly from all potential reactions. This capability
-allows e.g. for different reaction pathways to proceed from identical
-reaction sites with user-specified probabilities.
+identified: if the bonding atoms in the pre-reacted template are  1-2
+neighbors, i.e. directly bonded, the farthest bonding atom partner is
+set as its bonding partner; otherwise, the closest potential partner
+is chosen. Then, if both an atom I and atom J have each other as their
+bonding partners, these two atoms are identified as the bonding atom
+pair of the reaction site. Once this unique bonding atom pair is
+identified for each reaction, there could two or more reactions that
+involve a given atom on the same timestep. If this is the case, only
+one such reaction is permitted to occur. This reaction is chosen
+randomly from all potential reactions. This capability allows e.g. for
+different reaction pathways to proceed from identical reaction sites
+with user-specified probabilities.
 
 The pre-reacted molecule template is specified by a molecule command.
 This molecule template file contains a sample reaction site and its
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 42ebdd69f7..c5df3ed438 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1022,13 +1022,24 @@ void FixBondReact::close_partner()
       rsq = delx*delx + dely*dely + delz*delz;
       if (rsq >= cutsq[rxnID][1] || rsq <= cutsq[rxnID][0]) continue;
 
-      if (rsq > distsq[i1][0]) {
-        partner[i1] = tag[i2];
-        distsq[i1][0] = rsq;
-      }
-      if (rsq > distsq[i2][0]) {
-        partner[i2] = tag[i1];
-        distsq[i2][0] = rsq;
+      if (closeneigh[rxnID] == 0) {
+        if (rsq > distsq[i1][0]) {
+          partner[i1] = tag[i2];
+          distsq[i1][0] = rsq;
+        }
+        if (rsq > distsq[i2][0]) {
+          partner[i2] = tag[i1];
+          distsq[i2][0] = rsq;
+        }
+      } else {
+        if (rsq < distsq[i1][1]) {
+          partner[i1] = tag[i2];
+          distsq[i1][1] = rsq;
+        }
+        if (rsq < distsq[i2][1]) {
+          partner[i2] = tag[i1];
+          distsq[i2][1] = rsq;
+        }
       }
     }
   }
@@ -3027,7 +3038,7 @@ int FixBondReact::pack_reverse_comm(int n, int first, double *buf)
 
   for (i = first; i < last; i++) {
     buf[m++] = ubuf(partner[i]).d;
-    if (closeneigh[rxnID] < 0)
+    if (closeneigh[rxnID] != 0)
       buf[m++] = distsq[i][1];
     else
       buf[m++] = distsq[i][0];
@@ -3046,11 +3057,11 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf)
   if (commflag != 1) {
     for (i = 0; i < n; i++) {
       j = list[i];
-      if (closeneigh[rxnID] < 0)
+      if (closeneigh[rxnID] != 0)
         if (buf[m+1] < distsq[j][1]) {
         partner[j] = (tagint) ubuf(buf[m++]).i;
           distsq[j][1] = buf[m++];
-      } else m += 2;
+        } else m += 2;
       else
         if (buf[m+1] > distsq[j][0]) {
           partner[j] = (tagint) ubuf(buf[m++]).i;

From 01088559308210647ef8a604f8cd023c64e3f663 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 14 Feb 2019 02:54:02 -0500
Subject: [PATCH 316/405] update .gitignore for the doc folder

---
 doc/.gitignore | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/.gitignore b/doc/.gitignore
index 920c5b9830..88679898a8 100644
--- a/doc/.gitignore
+++ b/doc/.gitignore
@@ -1,4 +1,4 @@
-/latex
+/old
 /html
 /latex
 /spelling

From b3a7a534a99b85c97b863f46c13684bf1422fbf2 Mon Sep 17 00:00:00 2001
From: Donatas Surblys <donatas@microheat.ifs.tohoku.ac.jp>
Date: Thu, 14 Feb 2019 18:54:59 +0900
Subject: [PATCH 317/405] make fix langevin correctly account for energy with
 'zero yes'

---
 src/fix_langevin.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index d829982274..d49ad61371 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -605,6 +605,11 @@ void FixLangevin::post_force_untemplated
         f[i][0] -= fsumall[0];
         f[i][1] -= fsumall[1];
         f[i][2] -= fsumall[2];
+        if (Tp_TALLY) {
+          flangevin[i][0] -= fsumall[0];
+          flangevin[i][1] -= fsumall[1];
+          flangevin[i][2] -= fsumall[2];
+        }
       }
     }
   }

From 8020f5b9650f078c8aad2ec0c83cf67a02bd0901 Mon Sep 17 00:00:00 2001
From: Donatas Surblys <donatas@microheat.ifs.tohoku.ac.jp>
Date: Thu, 14 Feb 2019 18:54:59 +0900
Subject: [PATCH 318/405] remove warning messages when using 'tally yes zero
 yes' with fix langevin

---
 src/fix_langevin.cpp | 2 --
 src/fix_langevin.h   | 6 ------
 2 files changed, 8 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index d49ad61371..36ea47daf6 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -177,8 +177,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  if (tallyflag && zeroflag && comm->me == 0)
-    error->warning(FLERR,"Energy tally does not account for 'zero yes'");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 2883ac9ea2..024e7a9539 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -104,12 +104,6 @@ E: Fix langevin period must be > 0.0
 
 The time window for temperature relaxation must be > 0
 
-W: Energy tally does not account for 'zero yes'
-
-The energy removed by using the 'zero yes' flag is not accounted
-for in the energy tally and thus energy conservation cannot be
-monitored in this case.
-
 E: Fix langevin omega requires atom style sphere
 
 Self-explanatory.

From d0ed6f2bf54354cbaf8ee6e915542b51eb272fb3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 14 Feb 2019 05:45:52 -0500
Subject: [PATCH 319/405] reflect changes to fix langevin also in the manual

---
 doc/src/Errors_warnings.txt | 6 ------
 doc/src/fix_langevin.txt    | 4 ----
 2 files changed, 10 deletions(-)

diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 079688c639..47dd597af8 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -178,12 +178,6 @@ When using fixes like box/relax, the potential energy used by the minimizer
 is augmented by an additional energy provided by the fix. Thus the printed
 converged energy may be different from the total potential energy. :dd
 
-{Energy tally does not account for 'zero yes'} :dt
-
-The energy removed by using the 'zero yes' flag is not accounted
-for in the energy tally and thus energy conservation cannot be
-monitored in this case. :dd
-
 {Estimated error in splitting of dispersion coeffs is %g} :dt
 
 Error is greater than 0.0001 percent. :dd
diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 85c97a3436..861eed4a6f 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -217,10 +217,6 @@ the particles.  As described below, this energy can then be printed
 out or added to the potential energy of the system to monitor energy
 conservation.
 
-NOTE: this accumulated energy does NOT include kinetic energy removed
-by the {zero} flag. LAMMPS will print a warning when both options are
-active.
-
 The keyword {zero} can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero.  As a result, this fix

From e95cf4e9176ca92b769e250e2c02f069a8b790d3 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 14 Feb 2019 13:38:28 -0600
Subject: [PATCH 320/405] Some various doc updates for kim-api support

---
 cmake/Modules/FindKIM-API-V2.cmake |  5 -----
 doc/src/pair_kim.txt               |  6 +++---
 lib/kim/README                     | 16 ++++++++--------
 src/KIM/pair_kim.cpp               |  2 +-
 src/KIM/pair_kim.h                 |  2 +-
 5 files changed, 13 insertions(+), 18 deletions(-)

diff --git a/cmake/Modules/FindKIM-API-V2.cmake b/cmake/Modules/FindKIM-API-V2.cmake
index 0cc947e139..6ca6e068df 100644
--- a/cmake/Modules/FindKIM-API-V2.cmake
+++ b/cmake/Modules/FindKIM-API-V2.cmake
@@ -28,11 +28,6 @@
 #    Ryan S. Elliott
 #
 
-#
-# Release: This file is part of the kim-api.git repository.
-#
-
-
 # - Find KIM-API-V2
 #
 # sets standard pkg_check_modules variables plus:
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 0c05913117..67ab0b6c07 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -48,8 +48,8 @@ building LAMMPS.
 
 See the examples/kim dir for an input script that uses a KIM model (potential)
 for Lennard-Jones.  Note, for this example input script, the example models
-shipped with with kim-api package must be installed.  See the "Making
-LAMMPS"_Section_start.html#start_3 section and the ./lib/kim/README for details
+shipped with with kim-api package must be installed.  See the "Build
+package"_Build_package.html section and the ./lib/kim/README for details
 on how to build LAMMSPS with the kim-api and how to install the example models.
 
 :line
@@ -115,7 +115,7 @@ LAMMPS was built with that package.  See the "Build
 package"_Build_package.html doc page for more info.
 
 This current version of pair_style kim is compatible with the
-kim-api package version 2.0.0-beta.2 and higher.
+kim-api package version 2.0.0 and higher.
 
 [Related commands:]
 
diff --git a/lib/kim/README b/lib/kim/README
index 7cf8f9bb7d..0e51a30870 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -20,17 +20,17 @@ Instructions:
 1. Configure lammps for use with the kim-api library installed in this directory
 
 # replace X.Y.Z as appropriate here and below
-$ printf "${PWD}/installed-kim-api-vX.Y.Z" > ./kim-prefix.txt
+$ printf "${PWD}/installed-kim-api-vX-X.Y.Z" > ./kim-prefix.txt
 
 2. Download and unpack the kim-api
 
-$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.txz
-$ tar zxvf kim-api-vX.Y.Z.txz
+$ wget http://s3.openkim.org/kim-api/kim-api-vX-X.Y.Z.txz
+$ tar zxvf kim-api-vX-X.Y.Z.txz
 
 # configure the kim-api
-$ cd kim-api-vX.Y.Z
+$ cd kim-api-vX-X.Y.Z
 $ mkdir build && cd build
-$ cmake ..  -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX.Y.Z
+$ cmake ..  -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX-X.Y.Z
 
 3. Build and install the kim-api and model
 
@@ -40,13 +40,13 @@ $ make install
 4. Remove source and build files
 
 $ cd ../../
-$ rm -rf kim-api-vX.Y.Z
-$ rm -rf kim-api-vX.Y.Z.txz
+$ rm -rf kim-api-vX-X.Y.Z
+$ rm -rf kim-api-vX-X.Y.Z.txz
 
 5. To add items do the following (replace the kim item name with your
    desired value)
 
-$ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate
+$ source ${PWD}/kim-api-vX-X.Y.Z/bin/kim-api-vX-activate
 $ kim-api-vX-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
 
 
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 6981b028b2..a4517b848c 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -50,7 +50,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v2.0.0-beta.2 (and newer) package
+   Designed for use with the kim-api-v2-2.0.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <cstring>
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index a23d5cd317..a6f882347d 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -50,7 +50,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-v2.0.0-beta.2 (and newer) package
+   Designed for use with the kim-api-v2-2.0.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef PAIR_CLASS

From e8d56d3ea605878c645de5d6b41ddf32c2ebf00e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 14 Feb 2019 16:22:52 -0500
Subject: [PATCH 321/405] revert broken changes to compute reduce

---
 src/compute_reduce.cpp | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 67b34f3c59..16dc84628a 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -27,7 +27,6 @@
 #include "variable.h"
 #include "memory.h"
 #include "error.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -88,7 +87,6 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
 
   // parse values until one isn't recognized
 
-  char *suffix = NULL;
   which = new int[nargnew];
   argindex = new int[nargnew];
   flavor = new int[nargnew];
@@ -134,18 +132,26 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
       which[nvalues] = F;
       argindex[nvalues++] = 2;
 
-    } else if ((which[nvalues] = utils::cfvarg("cfv",arg[iarg],suffix))
-               != utils::NONE ) {
+    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
+               strncmp(arg[iarg],"f_",2) == 0 ||
+               strncmp(arg[iarg],"v_",2) == 0) {
+      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
+      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
+      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+
+      int n = strlen(arg[iarg]);
+      char *suffix = new char[n];
+      strcpy(suffix,&arg[iarg][2]);
 
       char *ptr = strchr(suffix,'[');
       if (ptr) {
-        if (!utils::strmatch(suffix,"\\[[0-9]+\\]$"))
+        if (suffix[strlen(suffix)-1] != ']')
           error->all(FLERR,"Illegal compute reduce command");
         argindex[nvalues] = atoi(ptr+1);
         *ptr = '\0';
       } else argindex[nvalues] = 0;
 
-      int n = strlen(suffix) + 1;
+      n = strlen(suffix) + 1;
       ids[nvalues] = new char[n];
       strcpy(ids[nvalues],suffix);
       nvalues++;

From c193a9aee902a8a5f7eac683d04be3051fb377fe Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 14 Feb 2019 19:28:18 -0600
Subject: [PATCH 322/405] Updated Errors_messages.txt & false_positives.txt

---
 doc/src/Errors_messages.txt                 | 2 --
 doc/utils/sphinx-config/false_positives.txt | 1 +
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index dab46874fb..fb5003e602 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -10179,8 +10179,6 @@ valid. :dd
 
 Self-explanatory. :dd
 
-{Unrecognized virial argument in pair_style command} :dt
-
 {Unsupported mixing rule in kspace_style ewald/disp} :dt
 
 Only geometric mixing is supported. :dd
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 5844dd3454..b76ec11f8d 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1384,6 +1384,7 @@ libfftw
 libgcc
 libgpu
 libjpeg
+libkim
 liblammps
 Liblammps
 liblink

From afa50ab61a4fc4511dd3bce2ab8b955c20f6e27c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Feb 2019 02:21:07 -0500
Subject: [PATCH 323/405] update pathspec when linking KIM API from downloaded
 archive

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b40c9aaeb2..c49dcfae71 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -674,7 +674,7 @@ if(PKG_KIM)
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
     set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
-    set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX})
+    set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api-v2${CMAKE_SHARED_LIBRARY_SUFFIX})
     list(APPEND LAMMPS_DEPS kim_build)
   else()
     find_package(KIM-API-V2)

From c2725f5a49a3368885a467ac9bbbba8c278a4c53 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Feb 2019 03:53:09 -0500
Subject: [PATCH 324/405] forward build type setting to compiling downloaded
 KIM API

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c49dcfae71..30c8171f28 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -670,7 +670,7 @@ if(PKG_KIM)
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
                  -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
                  -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-                 -DCMAKE_BUILD_TYPE=Release
+                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
       )
     ExternalProject_get_property(kim_build INSTALL_DIR)
     set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)

From 35d2de298f42bb43b0f5cbbbbfa63f0e16492a67 Mon Sep 17 00:00:00 2001
From: pmla <pete.mahler.larsen@gmail.com>
Date: Fri, 15 Feb 2019 18:49:23 -0500
Subject: [PATCH 325/405] added license information to all files updated
 documentation added example file added graphene structure

---
 doc/src/compute_ptm_atom.txt                 |   12 +-
 examples/USER/ptm/ptm_example.in             |   47 +
 src/USER-PTM/compute_ptm_atom.cpp            |  115 +-
 src/USER-PTM/ptm_alloy_types.cpp             |   22 +-
 src/USER-PTM/ptm_alloy_types.h               |    9 +
 src/USER-PTM/ptm_alt_templates.h             |  127 ++
 src/USER-PTM/ptm_canonical_coloured.cpp      |   11 +-
 src/USER-PTM/ptm_canonical_coloured.h        |    9 +
 src/USER-PTM/ptm_constants.h                 |  276 ++--
 src/USER-PTM/ptm_convex_hull_incremental.cpp |   11 +-
 src/USER-PTM/ptm_convex_hull_incremental.h   |    9 +
 src/USER-PTM/ptm_deformation_gradient.cpp    |    9 +
 src/USER-PTM/ptm_deformation_gradient.h      |  355 ++++--
 src/USER-PTM/ptm_functions.h                 |   16 +-
 src/USER-PTM/ptm_fundamental_mappings.h      |  452 ++++---
 src/USER-PTM/ptm_graph_data.cpp              | 1207 +++++++++---------
 src/USER-PTM/ptm_graph_data.h                |    9 +
 src/USER-PTM/ptm_graph_tools.cpp             |   11 +-
 src/USER-PTM/ptm_graph_tools.h               |    9 +
 src/USER-PTM/ptm_index.cpp                   |  362 ++++--
 src/USER-PTM/ptm_initialize_data.cpp         |   11 +-
 src/USER-PTM/ptm_initialize_data.h           |  186 ++-
 src/USER-PTM/ptm_neighbour_ordering.cpp      |  322 ++++-
 src/USER-PTM/ptm_neighbour_ordering.h        |   20 +-
 src/USER-PTM/ptm_normalize_vertices.cpp      |    9 +
 src/USER-PTM/ptm_normalize_vertices.h        |    9 +
 src/USER-PTM/ptm_polar.cpp                   |   17 +-
 src/USER-PTM/ptm_polar.h                     |   10 +-
 src/USER-PTM/ptm_quat.cpp                    |  412 +++---
 src/USER-PTM/ptm_quat.h                      |   22 +-
 src/USER-PTM/ptm_structure_matcher.cpp       |   80 +-
 src/USER-PTM/ptm_structure_matcher.h         |   10 +
 src/USER-PTM/ptm_voronoi_cell.cpp            |  108 ++
 src/USER-PTM/ptm_voronoi_cell.h              |   43 +
 src/USER-PTM/ptm_voronoi_config.h            |   43 +
 35 files changed, 2856 insertions(+), 1524 deletions(-)
 create mode 100644 examples/USER/ptm/ptm_example.in
 create mode 100644 src/USER-PTM/ptm_alt_templates.h

diff --git a/doc/src/compute_ptm_atom.txt b/doc/src/compute_ptm_atom.txt
index 57e143404e..86aea9aeba 100644
--- a/doc/src/compute_ptm_atom.txt
+++ b/doc/src/compute_ptm_atom.txt
@@ -38,20 +38,20 @@ ico (icosahedral) = 4
 sc (simple cubic) = 5
 dcub (diamond cubic) = 6
 dhex (diamond hexagonal) = 7
-other = 8 :ul
+graphene = 8 :ul
 
-The value of the PTM structure will be 0 for atoms not in the specified
+The value of the PTM structure will be 0 for unknown types and -1 for atoms not in the specified
 compute group.  The choice of structures to search for can be specified using the "structures"
 argument, which is a hyphen-separated list of structure keywords.
 Two convenient pre-set options are provided:
 
 default: fcc-hcp-bcc-ico
-all: fcc-hcp-bcc-ico-sc-dcub-dhex :ul
+all: fcc-hcp-bcc-ico-sc-dcub-dhex-graphene :ul
 
 The 'default' setting detects the same structures as the Common Neighbor Analysis method.
-The 'all' setting searches for all structure types.  A small performance penalty is
-incurred for the diamond structures, so it is not recommended to use this option if
-it is known that the simulation does not contain diamond structures.
+The 'all' setting searches for all structure types.  A performance penalty is
+incurred for the diamond and graphene structures, so it is not recommended to use this option if
+it is known that the simulation does not contain these structures.
 
 
 PTM identifies structures using two steps.  First, a graph isomorphism test is used
diff --git a/examples/USER/ptm/ptm_example.in b/examples/USER/ptm/ptm_example.in
new file mode 100644
index 0000000000..07e4f2acaa
--- /dev/null
+++ b/examples/USER/ptm/ptm_example.in
@@ -0,0 +1,47 @@
+# LAMMPS Input File for Grain Boundaries
+# Mark Tschopp, Dec2009
+# Modified by PM Larsen to demonstrate the use of PTM in LAMMPS
+# This file will generate a single Sigma5(310) STGB and run PTM
+
+# ---------- Initialize Simulation ---------------------
+clear
+units metal
+dimension 3
+boundary p p p
+atom_style atomic
+
+# ---------- Create Sigma5(310) Structure ---------
+lattice fcc 4.05
+region whole block 0.000000 12.807225 -64.0361225 64.0361225 0.000000 4.050000 units box
+create_box 2 whole
+region upper block INF INF 0.000000 64.0361225 INF INF units box
+lattice fcc 4.05 orient x  0  3  1 orient y  0 -1  3 orient z  1  0  0
+create_atoms 1 region upper
+region lower block INF INF -64.0361225 0.000000 INF INF units box
+lattice fcc 4.05 orient x  0  3 -1 orient y  0  1  3 orient z  1  0  0
+create_atoms 2 region lower
+group upper type 1
+group lower type 2
+
+mass 1 1.0
+mass 2 1.0
+
+# ---------- Define Interatomic Potential ---------------------
+pair_style	lj/cut 2.5
+pair_coeff	* * 1 1
+pair_coeff	1 1 1 1.1 2.8
+
+# ---------- Displace atoms and delete overlapping atoms ---------------------
+displace_atoms upper move 0 0 0 units lattice
+delete_atoms overlap 0.35 lower upper
+
+# ---------- Define PTM settings (default structures, RMSD threshold of 0.1) -------------------
+compute ptm all ptm/atom default 0.1
+
+# ---------- Dump data into Data file -------------
+reset_timestep 0
+dump 		1 all cfg 10000 dump.ptm_example_*.cfg mass type xs ys zs c_ptm[1] c_ptm[2] c_ptm[3] c_ptm[4] c_ptm[5] c_ptm[6] c_ptm[7]
+dump_modify     1 element Al Al
+run 1
+
+print "All done"
diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index eb0138de26..cdfd933936 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -36,10 +36,9 @@ under
 
 #include "ptm_functions.h"
 
-#define MAX_NEIGHBORS 30
 #define NUM_COLUMNS 7
-#define UNKNOWN 0
-#define OTHER 8
+#define PTM_LAMMPS_UNKNOWN -1
+#define PTM_LAMMPS_OTHER 0
 
 using namespace LAMMPS_NS;
 
@@ -69,7 +68,9 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg)
   char *ptr = structures;
 
   const char *strings[] = {"fcc",  "hcp",  "bcc", "ico",    "sc",
-                           "dcub", "dhex", "all", "default"};
+                           "dcub", "dhex", "graphene", "all", "default"};
+  int num_strings = sizeof(strings) / sizeof(const char*);
+
   int32_t flags[] = {
       PTM_CHECK_FCC,
       PTM_CHECK_HCP,
@@ -78,6 +79,7 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg)
       PTM_CHECK_SC,
       PTM_CHECK_DCUB,
       PTM_CHECK_DHEX,
+      PTM_CHECK_GRAPHENE,
       PTM_CHECK_ALL,
       PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_BCC | PTM_CHECK_ICO};
 
@@ -85,7 +87,7 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg)
   while (*ptr != '\0') {
 
     bool found = false;
-    for (int i = 0; i < 9; i++) {
+    for (int i = 0; i < num_strings; i++) {
       int len = strlen(strings[i]);
       if (strncmp(ptr, strings[i], len) == 0) {
         input_flags |= flags[i];
@@ -156,47 +158,83 @@ void ComputePTMAtom::init_list(int id, NeighList *ptr) { list = ptr; }
 
 /* ---------------------------------------------------------------------- */
 
+typedef struct
+{
+  double **x;
+  int *numneigh;
+  int **firstneigh;
+  int *ilist;
+  int nlocal;
+
+} ptmnbrdata_t;
+
+
 typedef struct {
   int index;
   double d;
 } ptmnbr_t;
 
+
 static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) {
   return a.d < b.d;
 }
 
-static int get_neighbors(double *pos, int jnum, int *jlist, double **x,
-                         double (*nbr)[3]) {
+static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3])
+{
+  ptmnbrdata_t* data = (ptmnbrdata_t*)vdata;
+
+  double **x = data->x;
+  double *pos = x[atom_index];
+
+  int *jlist = NULL;
+  int jnum = 0;
+  if (atom_index < data->nlocal) {
+    jlist = data->firstneigh[atom_index];
+    jnum = data->numneigh[atom_index];
+  }
+  else {
+    jlist = data->firstneigh[central_index];
+    jnum = data->numneigh[central_index];
+  }
 
   ptmnbr_t *nbr_order = new ptmnbr_t[jnum];
 
+  int count = 0;
   for (int jj = 0; jj < jnum; jj++) {
     int j = jlist[jj];
     j &= NEIGHMASK;
+    if (j == atom_index)
+      continue;
 
     double dx = pos[0] - x[j][0];
     double dy = pos[1] - x[j][1];
     double dz = pos[2] - x[j][2];
     double rsq = dx * dx + dy * dy + dz * dz;
 
-    nbr_order[jj].index = j;
-    nbr_order[jj].d = rsq;
+    nbr_order[count].index = j;
+    nbr_order[count].d = rsq;
+    count++;
   }
 
-  std::sort(nbr_order, nbr_order + jnum, &sorthelper_compare);
-  int num_nbrs = std::min(MAX_NEIGHBORS, jnum);
+  std::sort(nbr_order, nbr_order + count, &sorthelper_compare);
+  int num_nbrs = std::min(num - 1, count);
 
-  nbr[0][0] = nbr[0][1] = nbr[0][2] = 0;
+  nbr_pos[0][0] = nbr_pos[0][1] = nbr_pos[0][2] = 0;
+  nbr_indices[0] = atom_index;
+  numbers[0] = 0;
   for (int jj = 0; jj < num_nbrs; jj++) {
 
     int j = nbr_order[jj].index;
-    nbr[jj + 1][0] = x[j][0] - pos[0];
-    nbr[jj + 1][1] = x[j][1] - pos[1];
-    nbr[jj + 1][2] = x[j][2] - pos[2];
+    nbr_pos[jj + 1][0] = x[j][0] - pos[0];
+    nbr_pos[jj + 1][1] = x[j][1] - pos[1];
+    nbr_pos[jj + 1][2] = x[j][2] - pos[2];
+
+    nbr_indices[jj + 1] = j;
+    numbers[jj + 1] = 0;
   }
 
   delete[] nbr_order;
-  return num_nbrs;
+  return num_nbrs + 1;
 }
 
 void ComputePTMAtom::compute_peratom() {
@@ -229,50 +267,29 @@ void ComputePTMAtom::compute_peratom() {
   double **x = atom->x;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
+  ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal};
 
   for (int ii = 0; ii < inum; ii++) {
 
     int i = ilist[ii];
-    output[i][0] = UNKNOWN;
+    output[i][0] = PTM_LAMMPS_UNKNOWN;
     if (!(mask[i] & groupbit))
       continue;
 
-    double *pos = x[i];
-
-    int *jlist = firstneigh[i];
     int jnum = numneigh[i];
     if (jnum <= 0)
       continue;
 
-    // get neighbours ordered by increasing distance
-    double nbr[MAX_NEIGHBORS + 1][3];
-    int num_nbrs = get_neighbors(pos, jnum, jlist, x, nbr);
-
-    // check that we have enough neighbours for the desired structure types
-    int32_t flags = 0;
-    if (num_nbrs >= PTM_NUM_NBRS_SC && (input_flags & PTM_CHECK_SC))
-      flags |= PTM_CHECK_SC;
-    if (num_nbrs >= PTM_NUM_NBRS_FCC && (input_flags & PTM_CHECK_FCC))
-      flags |= PTM_CHECK_FCC;
-    if (num_nbrs >= PTM_NUM_NBRS_HCP && (input_flags & PTM_CHECK_HCP))
-      flags |= PTM_CHECK_HCP;
-    if (num_nbrs >= PTM_NUM_NBRS_ICO && (input_flags & PTM_CHECK_ICO))
-      flags |= PTM_CHECK_ICO;
-    if (num_nbrs >= PTM_NUM_NBRS_BCC && (input_flags & PTM_CHECK_BCC))
-      flags |= PTM_CHECK_BCC;
-    if (num_nbrs >= PTM_NUM_NBRS_DCUB && (input_flags & PTM_CHECK_DCUB))
-      flags |= PTM_CHECK_DCUB;
-    if (num_nbrs >= PTM_NUM_NBRS_DHEX && (input_flags & PTM_CHECK_DHEX))
-      flags |= PTM_CHECK_DHEX;
 
     // now run PTM
-    int8_t mapping[MAX_NEIGHBORS + 1];
     int32_t type, alloy_type;
-    double scale, rmsd, interatomic_distance, lattice_constant;
-    double q[4], F[9], F_res[3], U[9], P[9];
-    ptm_index(local_handle, flags, num_nbrs + 1, nbr, NULL, true, &type,
-              &alloy_type, &scale, &rmsd, q, F, F_res, U, P, mapping,
-              &interatomic_distance, &lattice_constant);
+    double scale, rmsd, interatomic_distance;
+    double q[4];
+    bool standard_orientations = false;
+    ptm_index(local_handle, i, get_neighbours, (void*)&nbrlist,
+              input_flags, standard_orientations,
+              &type, &alloy_type, &scale, &rmsd, q,
+              NULL, NULL, NULL, NULL, &interatomic_distance, NULL, NULL);
 
     if (rmsd > rmsd_threshold) {
       type = PTM_MATCH_NONE;
@@ -280,8 +297,10 @@ void ComputePTMAtom::compute_peratom() {
 
     // printf("%d type=%d rmsd=%f\n", i, type, rmsd);
 
-    if (type == PTM_MATCH_NONE)
-      type = OTHER;
+    if (type == PTM_MATCH_NONE) {
+      type = PTM_LAMMPS_OTHER;
+      rmsd = INFINITY;
+    }
 
     output[i][0] = type;
     output[i][1] = rmsd;
diff --git a/src/USER-PTM/ptm_alloy_types.cpp b/src/USER-PTM/ptm_alloy_types.cpp
index 151de3e5b8..40e8211386 100644
--- a/src/USER-PTM/ptm_alloy_types.cpp
+++ b/src/USER-PTM/ptm_alloy_types.cpp
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include <algorithm>
 #include "ptm_constants.h"
 #include "ptm_initialize_data.h"
@@ -6,8 +15,8 @@ namespace ptm {
 
 #define NUM_ALLOY_TYPES 3
 static uint32_t typedata[NUM_ALLOY_TYPES][3] = {
-	{PTM_MATCH_FCC, PTM_ALLOY_L10,    0x000001fe},
-	{PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x0000001e},
+	{PTM_MATCH_FCC, PTM_ALLOY_L10,    0x00000db6},
+	{PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x00000492},
 	{PTM_MATCH_FCC, PTM_ALLOY_L12_AU, 0x00001ffe},
 };
 
@@ -78,6 +87,10 @@ static int32_t canonical_alloy_representation(const refdata_t* ref, int8_t* mapp
 
 int32_t find_alloy_type(const refdata_t* ref, int8_t* mapping, int32_t* numbers)
 {
+	for (int i=0;i<ref->num_nbrs+1;i++)
+		if (numbers[i] == -1)
+			return PTM_ALLOY_NONE;
+
 	if (test_pure(ref->num_nbrs, numbers))
 		return PTM_ALLOY_PURE;
 
@@ -97,6 +110,11 @@ int32_t find_alloy_type(const refdata_t* ref, int8_t* mapping, int32_t* numbers)
 		if (test_shell_structure(ref, mapping, numbers, 4))
 			return PTM_ALLOY_SIC;
 
+
+	if (ref->type == PTM_MATCH_GRAPHENE)
+		if (test_shell_structure(ref, mapping, numbers, 3))
+			return PTM_ALLOY_BN;
+
 	return PTM_ALLOY_NONE;
 }
 
diff --git a/src/USER-PTM/ptm_alloy_types.h b/src/USER-PTM/ptm_alloy_types.h
index 559e0a7490..e51ec1dd01 100644
--- a/src/USER-PTM/ptm_alloy_types.h
+++ b/src/USER-PTM/ptm_alloy_types.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_ALLOY_TYPES_H
 #define PTM_ALLOY_TYPES_H
 
diff --git a/src/USER-PTM/ptm_alt_templates.h b/src/USER-PTM/ptm_alt_templates.h
new file mode 100644
index 0000000000..7a6524e70e
--- /dev/null
+++ b/src/USER-PTM/ptm_alt_templates.h
@@ -0,0 +1,127 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+#ifndef PTM_ALT_TEMPLATES_H
+#define PTM_ALT_TEMPLATES_H
+
+#include <cmath>
+
+
+const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+								{          0,          0,          0 },
+								{          1,          0,          0 },
+								{       -0.5, -sqrt(3)/2,          0 },
+								{       -0.5, -sqrt(3)/6, -sqrt(6)/3 },
+								{          0,  sqrt(3)/3, -sqrt(6)/3 },
+								{        0.5, -sqrt(3)/6, -sqrt(6)/3 },
+								{         -1,          0,          0 },
+								{       -0.5,  sqrt(3)/2,          0 },
+								{        0.5,  sqrt(3)/2,          0 },
+								{        0.5, -sqrt(3)/2,          0 },
+								{        0.5, -sqrt(3)/6,  sqrt(6)/3 },
+								{          0,  sqrt(3)/3,  sqrt(6)/3 },
+								{       -0.5, -sqrt(3)/6,  sqrt(6)/3 },
+};
+
+const double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+								{                      0,                      0,                      0 },
+								{  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+								{  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+								{ -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+								{ -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+								{                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{ -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+								{                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+								{ -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{ -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{ -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+								{                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+};
+
+const double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+	{                                   0,                                   0,                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+};
+
+const double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+	{                                   0,                                   0,                                   0 },
+	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+};
+
+const double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+	{                                   0,                                   0,                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+	{                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+};
+
+
+const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+									{                    0,                    0,                    0 },
+									{   3*sqrt(3)/22-9./11,  -3./22+3*sqrt(3)/11,                    0 },
+									{   9./11-3*sqrt(3)/22,  -3./22+3*sqrt(3)/11,                    0 },
+									{                    0,  -6*sqrt(3)/11+3./11,                    0 },
+									{ -18./11+3*sqrt(3)/11,                    0,                    0 },
+									{   3*sqrt(3)/22-9./11,  -9./22+9*sqrt(3)/11,                    0 },
+									{   9./11-3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
+									{ -3*sqrt(3)/11+18./11,                    0,                    0 },
+									{   9./11-3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
+									{   3*sqrt(3)/22-9./11,  -9*sqrt(3)/11+9./22,                    0 },
+};
+
+#endif
+
diff --git a/src/USER-PTM/ptm_canonical_coloured.cpp b/src/USER-PTM/ptm_canonical_coloured.cpp
index 56fcd3a603..660c618711 100644
--- a/src/USER-PTM/ptm_canonical_coloured.cpp
+++ b/src/USER-PTM/ptm_canonical_coloured.cpp
@@ -1,4 +1,13 @@
-#include <cstring>
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+#include <string.h>
 #include <climits>
 #include <algorithm>
 #include "ptm_graph_tools.h"
diff --git a/src/USER-PTM/ptm_canonical_coloured.h b/src/USER-PTM/ptm_canonical_coloured.h
index f8e2a7af5d..3ba2daebcd 100644
--- a/src/USER-PTM/ptm_canonical_coloured.h
+++ b/src/USER-PTM/ptm_canonical_coloured.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_CANONICAL_COLOURED_H
 #define PTM_CANONICAL_COLOURED_H
 
diff --git a/src/USER-PTM/ptm_constants.h b/src/USER-PTM/ptm_constants.h
index f868f51e84..f607a9132d 100644
--- a/src/USER-PTM/ptm_constants.h
+++ b/src/USER-PTM/ptm_constants.h
@@ -1,30 +1,43 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_CONSTANTS_H
 #define PTM_CONSTANTS_H
 
+#include <cmath>
+
 //------------------------------------
 //    definitions
 //------------------------------------
 #define PTM_NO_ERROR	0
 
 
-#define PTM_CHECK_FCC	(1 << 0)
-#define PTM_CHECK_HCP	(1 << 1)
-#define PTM_CHECK_BCC	(1 << 2)
-#define PTM_CHECK_ICO	(1 << 3)
-#define PTM_CHECK_SC	(1 << 4)
-#define PTM_CHECK_DCUB	(1 << 5)
-#define PTM_CHECK_DHEX	(1 << 6)
-#define PTM_CHECK_NONDIAMOND	(PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
-#define PTM_CHECK_ALL	(PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX)
+#define PTM_CHECK_FCC		(1 << 0)
+#define PTM_CHECK_HCP		(1 << 1)
+#define PTM_CHECK_BCC		(1 << 2)
+#define PTM_CHECK_ICO		(1 << 3)
+#define PTM_CHECK_SC		(1 << 4)
+#define PTM_CHECK_DCUB		(1 << 5)
+#define PTM_CHECK_DHEX		(1 << 6)
+#define PTM_CHECK_GRAPHENE	(1 << 7)
+#define PTM_CHECK_DEFAULT	(PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
+#define PTM_CHECK_ALL	(PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX | PTM_CHECK_GRAPHENE)
 
-#define PTM_MATCH_NONE	0
-#define PTM_MATCH_FCC	1
-#define PTM_MATCH_HCP	2
-#define PTM_MATCH_BCC	3
-#define PTM_MATCH_ICO	4
-#define PTM_MATCH_SC	5
-#define PTM_MATCH_DCUB	6
-#define PTM_MATCH_DHEX	7
+#define PTM_MATCH_NONE		0
+#define PTM_MATCH_FCC		1
+#define PTM_MATCH_HCP		2
+#define PTM_MATCH_BCC		3
+#define PTM_MATCH_ICO		4
+#define PTM_MATCH_SC		5
+#define PTM_MATCH_DCUB		6
+#define PTM_MATCH_DHEX		7
+#define PTM_MATCH_GRAPHENE	8
 
 #define PTM_ALLOY_NONE		0
 #define PTM_ALLOY_PURE		1
@@ -33,9 +46,10 @@
 #define PTM_ALLOY_L12_AU	4
 #define PTM_ALLOY_B2		5
 #define PTM_ALLOY_SIC		6
+#define PTM_ALLOY_BN		7
 
 
-#define PTM_MAX_INPUT_POINTS 35
+#define PTM_MAX_INPUT_POINTS 19
 #define PTM_MAX_NBRS	16
 #define PTM_MAX_POINTS	(PTM_MAX_NBRS + 1)
 #define PTM_MAX_FACETS	28	//2 * PTM_MAX_NBRS - 4
@@ -52,16 +66,18 @@
 #define PTM_NUM_NBRS_SC  6
 #define PTM_NUM_NBRS_DCUB  16
 #define PTM_NUM_NBRS_DHEX  16
+#define PTM_NUM_NBRS_GRAPHENE  9
 
 #define PTM_NUM_POINTS_FCC  (PTM_NUM_NBRS_FCC + 1)
 #define PTM_NUM_POINTS_HCP  (PTM_NUM_NBRS_HCP + 1)
 #define PTM_NUM_POINTS_BCC  (PTM_NUM_NBRS_BCC + 1)
 #define PTM_NUM_POINTS_ICO  (PTM_NUM_NBRS_ICO + 1)
 #define PTM_NUM_POINTS_SC   (PTM_NUM_NBRS_SC  + 1)
-#define PTM_NUM_POINTS_DCUB (PTM_NUM_NBRS_DCUB  + 1)
-#define PTM_NUM_POINTS_DHEX (PTM_NUM_NBRS_DHEX  + 1)
+#define PTM_NUM_POINTS_DCUB (PTM_NUM_NBRS_DCUB + 1)
+#define PTM_NUM_POINTS_DHEX (PTM_NUM_NBRS_DHEX + 1)
+#define PTM_NUM_POINTS_GRAPHENE (PTM_NUM_NBRS_GRAPHENE + 1)
 
-const int ptm_num_nbrs[8] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX};
+const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE};
 
 //------------------------------------
 //    template structures
@@ -69,106 +85,134 @@ const int ptm_num_nbrs[8] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS
 
 //these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
 
-const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {	{  0.            ,  0.            ,  0.             },
-								{  0.            ,  0.707106781187,  0.707106781187 },
-								{  0.            , -0.707106781187, -0.707106781187 },
-								{  0.            ,  0.707106781187, -0.707106781187 },
-								{  0.            , -0.707106781187,  0.707106781187 },
-								{  0.707106781187,  0.            ,  0.707106781187 },
-								{ -0.707106781187,  0.            , -0.707106781187 },
-								{  0.707106781187,  0.            , -0.707106781187 },
-								{ -0.707106781187,  0.            ,  0.707106781187 },
-								{  0.707106781187,  0.707106781187,  0.             },
-								{ -0.707106781187, -0.707106781187,  0.             },
-								{  0.707106781187, -0.707106781187,  0.             },
-								{ -0.707106781187,  0.707106781187,  0.             }	};
+const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {
+								{          0,          0,          0 },
+								{  sqrt(2)/2,  sqrt(2)/2,          0 },
+								{          0,  sqrt(2)/2,  sqrt(2)/2 },
+								{  sqrt(2)/2,          0,  sqrt(2)/2 },
+								{ -sqrt(2)/2, -sqrt(2)/2,          0 },
+								{          0, -sqrt(2)/2, -sqrt(2)/2 },
+								{ -sqrt(2)/2,          0, -sqrt(2)/2 },
+								{ -sqrt(2)/2,  sqrt(2)/2,          0 },
+								{          0, -sqrt(2)/2,  sqrt(2)/2 },
+								{ -sqrt(2)/2,          0,  sqrt(2)/2 },
+								{  sqrt(2)/2, -sqrt(2)/2,          0 },
+								{          0,  sqrt(2)/2, -sqrt(2)/2 },
+								{  sqrt(2)/2,          0, -sqrt(2)/2 },
+};
 
-const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {	{  0.            ,  0.            ,  0.             },
-								{  0.707106781186,  0.            ,  0.707106781186 },
-								{ -0.235702260395, -0.942809041583, -0.235702260395 },
-								{  0.707106781186,  0.707106781186,  0.             },
-								{ -0.235702260395, -0.235702260395, -0.942809041583 },
-								{  0.            ,  0.707106781186,  0.707106781186 },
-								{ -0.942809041583, -0.235702260395, -0.235702260395 },
-								{ -0.707106781186,  0.707106781186,  0.             },
-								{  0.            ,  0.707106781186, -0.707106781186 },
-								{  0.707106781186,  0.            , -0.707106781186 },
-								{  0.707106781186, -0.707106781186,  0.             },
-								{ -0.707106781186,  0.            ,  0.707106781186 },
-								{  0.            , -0.707106781186,  0.707106781186 }	};
+const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {
+								{          0,          0,          0 },
+								{        0.5, -sqrt(3)/2,          0 },
+								{         -1,          0,          0 },
+								{       -0.5,  sqrt(3)/6, -sqrt(6)/3 },
+								{        0.5,  sqrt(3)/6, -sqrt(6)/3 },
+								{          0, -sqrt(3)/3, -sqrt(6)/3 },
+								{       -0.5,  sqrt(3)/2,          0 },
+								{        0.5,  sqrt(3)/2,          0 },
+								{          1,          0,          0 },
+								{       -0.5, -sqrt(3)/2,          0 },
+								{          0, -sqrt(3)/3,  sqrt(6)/3 },
+								{        0.5,  sqrt(3)/6,  sqrt(6)/3 },
+								{       -0.5,  sqrt(3)/6,  sqrt(6)/3 },
+};
 
-const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {	{  0.            ,  0.            ,  0.             },
-								{ -0.541451884327, -0.541451884327, -0.541451884327 },
-								{  0.541451884327,  0.541451884327,  0.541451884327 },
-								{  0.541451884327, -0.541451884327, -0.541451884327 },
-								{ -0.541451884327,  0.541451884327,  0.541451884327 },
-								{ -0.541451884327,  0.541451884327, -0.541451884327 },
-								{  0.541451884327, -0.541451884327,  0.541451884327 },
-								{ -0.541451884327, -0.541451884327,  0.541451884327 },
-								{  0.541451884327,  0.541451884327, -0.541451884327 },
-								{  0.            ,  0.            , -1.082903768655 },
-								{  0.            ,  0.            ,  1.082903768655 },
-								{  0.            , -1.082903768655,  0.             },
-								{  0.            ,  1.082903768655,  0.             },
-								{ -1.082903768655,  0.            ,  0.             },
-								{  1.082903768655,  0.            ,  0.             }	};
+const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {
+								{                0,                0,                0 },
+								{ 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
+								{ 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
+								{ 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
+								{ 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
+								{ 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
+								{ 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
+								{ 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
+								{ 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
+								{   14*sqrt(3)/3-7,                0,                0 },
+								{   7-14*sqrt(3)/3,                0,                0 },
+								{                0,   14*sqrt(3)/3-7,                0 },
+								{                0,   7-14*sqrt(3)/3,                0 },
+								{                0,                0,   14*sqrt(3)/3-7 },
+								{                0,                0,   7-14*sqrt(3)/3 },
+};
 
-const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {	{  0.            ,  0.            ,  0.             },
-								{  0.            ,  0.525731112119,  0.850650808352 },
-								{  0.            , -0.525731112119, -0.850650808352 },
-								{  0.            ,  0.525731112119, -0.850650808352 },
-								{  0.            , -0.525731112119,  0.850650808352 },
-								{ -0.525731112119, -0.850650808352,  0.             },
-								{  0.525731112119,  0.850650808352,  0.             },
-								{  0.525731112119, -0.850650808352,  0.             },
-								{ -0.525731112119,  0.850650808352,  0.             },
-								{ -0.850650808352,  0.            , -0.525731112119 },
-								{  0.850650808352,  0.            ,  0.525731112119 },
-								{  0.850650808352,  0.            , -0.525731112119 },
-								{ -0.850650808352,  0.            ,  0.525731112119 }	};
+const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {
+								{                     0,                     0,                     0 },
+								{                     0,                     0,                     1 },
+								{                     0,                     0,                    -1 },
+								{ -sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
+								{  sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
+								{                     0,          -2*sqrt(5)/5,            -sqrt(5)/5 },
+								{                     0,           2*sqrt(5)/5,             sqrt(5)/5 },
+								{  sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
+								{ -sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
+								{ -sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
+								{  sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
+								{  sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
+								{ -sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
+};
 
-const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {		{  0.            ,  0.            ,  0.             },
-								{  0.            ,  0.            , -1.             },
-								{  0.            ,  0.            ,  1.             },
-								{  0.            , -1.            ,  0.             },
-								{  0.            ,  1.            ,  0.             },
-								{ -1.            ,  0.            ,  0.             },
-								{  1.            ,  0.            ,  0.             }	};
+const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {
+								{  0,  0,  0 },
+								{  0,  0, -1 },
+								{  0,  0,  1 },
+								{  0, -1,  0 },
+								{  0,  1,  0 },
+								{ -1,  0,  0 },
+								{  1,  0,  0 },
+};
 
-const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {	{  0.            ,  0.            ,  0.             },
-								{ -0.391491627053,  0.391491627053,  0.391491627053 },
-								{ -0.391491627053, -0.391491627053, -0.391491627053 },
-								{  0.391491627053, -0.391491627053,  0.391491627053 },
-								{  0.391491627053,  0.391491627053, -0.391491627053 },
-								{ -0.782983254107,  0.            ,  0.782983254107 },
-								{ -0.782983254107,  0.782983254107,  0.             },
-								{  0.            ,  0.782983254107,  0.782983254107 },
-								{ -0.782983254107, -0.782983254107,  0.             },
-								{ -0.782983254107,  0.            , -0.782983254107 },
-								{  0.            , -0.782983254107, -0.782983254107 },
-								{  0.            , -0.782983254107,  0.782983254107 },
-								{  0.782983254107, -0.782983254107,  0.             },
-								{  0.782983254107,  0.            ,  0.782983254107 },
-								{  0.            ,  0.782983254107, -0.782983254107 },
-								{  0.782983254107,  0.            , -0.782983254107 },
-								{  0.782983254107,  0.782983254107,  0.             }	};
+const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {
+								{                      0,                      0,                      0 },
+								{  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+								{  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+								{ -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+								{ -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+								{                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+								{  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+								{ -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+								{ -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+								{ -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+								{ -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+								{                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+};
+
+const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {
+								{                                   0,                                   0,                                   0 },
+								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+								{                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+								{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+								{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+};
+
+const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
+								{                    0,                    0,                    0 },
+								{                    0,  -3./11+6*sqrt(3)/11,                    0 },
+								{  -3*sqrt(3)/22+9./11,  -3*sqrt(3)/11+3./22,                    0 },
+								{  -9./11+3*sqrt(3)/22,  -3*sqrt(3)/11+3./22,                    0 },
+								{  -9./11+3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
+								{  -3*sqrt(3)/22+9./11,  -9./22+9*sqrt(3)/11,                    0 },
+								{ -3*sqrt(3)/11+18./11,                    0,                    0 },
+								{  -3*sqrt(3)/22+9./11,  -9*sqrt(3)/11+9./22,                    0 },
+								{  -9./11+3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
+								{ -18./11+3*sqrt(3)/11,                    0,                    0 },
+};
 
-const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {	{  0.            ,  0.            ,  0.             },
-								{ -0.391491627053, -0.391491627053, -0.391491627053 },
-								{  0.391491627053, -0.391491627053,  0.391491627053 },
-								{ -0.391491627053,  0.391491627053,  0.391491627053 },
-								{  0.391491627053,  0.391491627053, -0.391491627053 },
-								{ -0.260994418036, -1.043977672142, -0.260994418036 },
-								{ -1.043977672142, -0.260994418036, -0.260994418036 },
-								{ -0.260994418036, -0.260994418036, -1.043977672142 },
-								{  0.782983254107,  0.            ,  0.782983254107 },
-								{  0.782983254107, -0.782983254107,  0.             },
-								{  0.            , -0.782983254107,  0.782983254107 },
-								{  0.            ,  0.782983254107,  0.782983254107 },
-								{ -0.782983254107,  0.782983254107,  0.             },
-								{ -0.782983254107,  0.            ,  0.782983254107 },
-								{  0.782983254107,  0.782983254107,  0.             },
-								{  0.            ,  0.782983254107, -0.782983254107 },
-								{  0.782983254107,  0.            , -0.782983254107 }	};
 #endif
 
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp
index 2b5972261b..e7f93eea06 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.cpp
+++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp
@@ -1,6 +1,15 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include <cmath>
 #include <cfloat>
-#include <cstring>
+#include <string.h>
 #include <cassert>
 #include <algorithm>
 #include "ptm_convex_hull_incremental.h"
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.h b/src/USER-PTM/ptm_convex_hull_incremental.h
index 6474723907..da4a810676 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.h
+++ b/src/USER-PTM/ptm_convex_hull_incremental.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_CONVEX_HULL_INCREMENTAL_H
 #define PTM_CONVEX_HULL_INCREMENTAL_H
 
diff --git a/src/USER-PTM/ptm_deformation_gradient.cpp b/src/USER-PTM/ptm_deformation_gradient.cpp
index fc851920a6..afa592f2c4 100644
--- a/src/USER-PTM/ptm_deformation_gradient.cpp
+++ b/src/USER-PTM/ptm_deformation_gradient.cpp
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include "ptm_deformation_gradient.h"
 
 namespace ptm {
diff --git a/src/USER-PTM/ptm_deformation_gradient.h b/src/USER-PTM/ptm_deformation_gradient.h
index 32836da44d..2a6f8693ea 100644
--- a/src/USER-PTM/ptm_deformation_gradient.h
+++ b/src/USER-PTM/ptm_deformation_gradient.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_DEFORMATION_GRADIENT_H
 #define PTM_DEFORMATION_GRADIENT_H
 
@@ -8,139 +17,247 @@ namespace ptm {
 
 void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res);
 
-//sc
-#define k_sc 0.5
-const double penrose_sc[PTM_NUM_POINTS_SC][3] = {	
-					{0, 0, 0},
-					{0, 0, -k_sc},
-					{0, 0, k_sc},
-					{0, -k_sc, 0},
-					{0, k_sc, 0},
-					{-k_sc, 0, 0},
-					{k_sc, 0, 0},
-				};
+const double penrose_sc[PTM_NUM_POINTS_SC][3] = {
+	{    0,    0,    0 },
+	{    0,    0, -0.5 },
+	{    0,    0,  0.5 },
+	{    0, -0.5,    0 },
+	{    0,  0.5,    0 },
+	{ -0.5,    0,    0 },
+	{  0.5,    0,    0 },
+};
 
-//fcc
-#define k_fcc 0.17677669529663678216
 const double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
-					{0, 0, 0},
-					{0, k_fcc, k_fcc},
-					{0, -k_fcc, -k_fcc},
-					{0, k_fcc, -k_fcc},
-					{0, -k_fcc, k_fcc},
-					{k_fcc, 0, k_fcc},
-					{-k_fcc, 0, -k_fcc},
-					{k_fcc, 0, -k_fcc},
-					{-k_fcc, 0, k_fcc},
-					{k_fcc, k_fcc, -0},
-					{-k_fcc, -k_fcc, 0},
-					{k_fcc, -k_fcc, 0},
-					{-k_fcc, k_fcc, -0},
-				};
+	{          0,          0,          0 },
+	{  sqrt(2)/8,  sqrt(2)/8,          0 },
+	{          0,  sqrt(2)/8,  sqrt(2)/8 },
+	{  sqrt(2)/8,          0,  sqrt(2)/8 },
+	{ -sqrt(2)/8, -sqrt(2)/8,          0 },
+	{          0, -sqrt(2)/8, -sqrt(2)/8 },
+	{ -sqrt(2)/8,          0, -sqrt(2)/8 },
+	{ -sqrt(2)/8,  sqrt(2)/8,          0 },
+	{          0, -sqrt(2)/8,  sqrt(2)/8 },
+	{ -sqrt(2)/8,          0,  sqrt(2)/8 },
+	{  sqrt(2)/8, -sqrt(2)/8,          0 },
+	{          0,  sqrt(2)/8, -sqrt(2)/8 },
+	{  sqrt(2)/8,          0, -sqrt(2)/8 },
+};
 
-//hcp
-#define k_hcp 0.17677669529663678216
 const double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
-					{0, 0, 0},
-					{k_hcp, 0, k_hcp},
-					{-k_hcp/3, -4*k_hcp/3, -k_hcp/3},
-					{k_hcp, k_hcp, 0},
-					{-k_hcp/3, -k_hcp/3, -4*k_hcp/3},
-					{0, k_hcp, k_hcp},
-					{-4*k_hcp/3, -k_hcp/3, -k_hcp/3},
-					{-k_hcp, k_hcp, -0},
-					{0, k_hcp, -k_hcp},
-					{k_hcp, 0, -k_hcp},
-					{k_hcp, -k_hcp, 0},
-					{-k_hcp, 0, k_hcp},
-					{0, -k_hcp, k_hcp},
-				};
+	{           0,           0,           0 },
+	{        1./8,  -sqrt(3)/8,           0 },
+	{       -1./4,           0,           0 },
+	{       -1./8,  sqrt(3)/24, -sqrt(6)/12 },
+	{        1./8,  sqrt(3)/24, -sqrt(6)/12 },
+	{           0, -sqrt(3)/12, -sqrt(6)/12 },
+	{       -1./8,   sqrt(3)/8,           0 },
+	{        1./8,   sqrt(3)/8,           0 },
+	{        1./4,           0,           0 },
+	{       -1./8,  -sqrt(3)/8,           0 },
+	{           0, -sqrt(3)/12,  sqrt(6)/12 },
+	{        1./8,  sqrt(3)/24,  sqrt(6)/12 },
+	{       -1./8,  sqrt(3)/24,  sqrt(6)/12 },
+};
+
+const double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+	{           0,           0,           0 },
+	{        1./4,           0,           0 },
+	{       -1./8,  -sqrt(3)/8,           0 },
+	{       -1./8, -sqrt(3)/24, -sqrt(6)/12 },
+	{           0,  sqrt(3)/12, -sqrt(6)/12 },
+	{        1./8, -sqrt(3)/24, -sqrt(6)/12 },
+	{       -1./4,           0,           0 },
+	{       -1./8,   sqrt(3)/8,           0 },
+	{        1./8,   sqrt(3)/8,           0 },
+	{        1./8,  -sqrt(3)/8,           0 },
+	{        1./8, -sqrt(3)/24,  sqrt(6)/12 },
+	{           0,  sqrt(3)/12,  sqrt(6)/12 },
+	{       -1./8, -sqrt(3)/24,  sqrt(6)/12 },
+};
 
-//ico
-#define k_ico 0.13143277802974323576
-#define phi 1.61803398874989490253
-//((1.0 + sqrt(5)) / 2)
 const double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
-					{0, 0, 0},
-					{0, k_ico, phi*k_ico},
-					{0, -k_ico, -phi*k_ico},
-					{0, k_ico, -phi*k_ico},
-					{0, -k_ico, phi*k_ico},
-					{-k_ico, -phi*k_ico, -0},
-					{k_ico, phi*k_ico, 0},
-					{k_ico, -phi*k_ico, 0},
-					{-k_ico, phi*k_ico, -0},
-					{-phi*k_ico, 0, -k_ico},
-					{phi*k_ico, 0, k_ico},
-					{phi*k_ico, 0, -k_ico},
-					{-phi*k_ico, 0, k_ico},
-				};
+	{                          0,                          0,                          0 },
+	{                          0,                          0,                       0.25 },
+	{                          0,                          0,                      -0.25 },
+	{ -sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
+	{  sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
+	{                          0,                -sqrt(5)/10,                -sqrt(5)/20 },
+	{                          0,                 sqrt(5)/10,                 sqrt(5)/20 },
+	{   sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
+	{  -sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
+	{  -sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
+	{   sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
+	{  sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
+	{ -sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
+};
 
-//bcc
-#define k_bcc 0.11543038598460284017
 const double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
-					{0, 0, 0},
-					{-k_bcc, -k_bcc, -k_bcc},
-					{k_bcc, k_bcc, k_bcc},
-					{k_bcc, -k_bcc, -k_bcc},
-					{-k_bcc, k_bcc, k_bcc},
-					{-k_bcc, k_bcc, -k_bcc},
-					{k_bcc, -k_bcc, k_bcc},
-					{-k_bcc, -k_bcc, k_bcc},
-					{k_bcc, k_bcc, -k_bcc},
-					{0, 0, -2*k_bcc},
-					{0, 0, 2*k_bcc},
-					{0, -2*k_bcc, 0},
-					{0, 2*k_bcc, 0},
-					{-2*k_bcc, 0, 0},
-					{2*k_bcc, 0, -0},
-				};
+	{                  0,                  0,                   0 },
+	{  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
+	{ -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
+	{  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
+	{ -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
+	{  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
+	{ -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
+	{ -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
+	{  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
+	{  3./28 + sqrt(3)/14,                   0,                   0 },
+	{ -sqrt(3)/14 - 3./28,                   0,                   0 },
+	{                   0,  3./28 + sqrt(3)/14,                   0 },
+	{                   0, -sqrt(3)/14 - 3./28,                   0 },
+	{                   0,                   0,  3./28 + sqrt(3)/14 },
+	{                   0,                   0, -sqrt(3)/14 - 3./28 },
+};
 
-//dcub
-#define kdcub 0.07095369570691034689
 const double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
-					{          0,          0,          0 },
-					{     -kdcub,      kdcub,      kdcub },
-					{     -kdcub,     -kdcub,     -kdcub },
-					{      kdcub,     -kdcub,      kdcub },
-					{      kdcub,      kdcub,     -kdcub },
-					{ -2 * kdcub,          0,  2 * kdcub },
-					{ -2 * kdcub,  2 * kdcub,          0 },
-					{          0,  2 * kdcub,  2 * kdcub },
-					{ -2 * kdcub, -2 * kdcub,          0 },
-					{ -2 * kdcub,          0, -2 * kdcub },
-					{          0, -2 * kdcub, -2 * kdcub },
-					{          0, -2 * kdcub,  2 * kdcub },
-					{  2 * kdcub, -2 * kdcub,          0 },
-					{  2 * kdcub,          0,  2 * kdcub },
-					{          0,  2 * kdcub, -2 * kdcub },
-					{  2 * kdcub,          0, -2 * kdcub },
-				 	{  2 * kdcub,  2 * kdcub,          0 },
-				};
+	{                               0,                                0,                                0 },
+	{  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+	{  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+	{ -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+	{ -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                               0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+};
+
+const double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+	{                                0,                                0,                                0 },
+	{  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+	{  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+	{ -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+	{ -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+};
 
 
-#define kdhex 0.04730246380471011397
 const double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
-					{          0,          0,           0 },
-					{     -kdcub,     -kdcub,      -kdcub },
-					{      kdcub,     -kdcub,       kdcub },
-					{     -kdcub,      kdcub,       kdcub },
-					{      kdcub,      kdcub,      -kdcub },
-					{     -kdhex, -4 * kdhex,      -kdhex },
-					{ -4 * kdhex,     -kdhex,      -kdhex },
-					{     -kdhex,     -kdhex,  -4 * kdhex },
-					{  2 * kdcub,          0,   2 * kdcub },
-					{  2 * kdcub, -2 * kdcub,           0 },
-					{          0, -2 * kdcub,   2 * kdcub },
-					{          0,  2 * kdcub,   2 * kdcub },
-					{ -2 * kdcub,  2 * kdcub,           0 },
-					{ -2 * kdcub,          0,   2 * kdcub },
-					{  2 * kdcub,  2 * kdcub,           0 },
-					{          0,  2 * kdcub,  -2 * kdcub },
-					{  2 * kdcub,          0,  -2 * kdcub },
-				};
+	{                                        0,                                        0,                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+};
+
+const double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+	{                                        0,                                        0,                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+	{                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+};
+
+const double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+	{                                       0,                                       0,                                       0 },
+	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{                                       0,                                       0, -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
+	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
+	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
+	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
+	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{ -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                       0,                                       0 },
+	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{  23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                       0,                                       0 },
+	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
+	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+};
+
+const double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+	{                                        0,                                        0,                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+	{                                        0,                                        0,  -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+};
+
+
+const double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
+	{                     0,                     0,                   0 },
+	{                     0,  2./63 + 4*sqrt(3)/63,                   0 },
+	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/63 - 1./63,                   0 },
+	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/63 - 1./63,                   0 },
+	{   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                   0 },
+	{    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                   0 },
+	{  2*sqrt(3)/63 + 4./21,                     0,                   0 },
+	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                   0 },
+	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                   0 },
+	{ -4./21 - 2*sqrt(3)/63,                     0,                   0 },
+};
+
+const double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+	{                     0,                     0,                    0 },
+	{   -2./21 - sqrt(3)/63,  1./63 + 2*sqrt(3)/63,                    0 },
+	{    sqrt(3)/63 + 2./21,  1./63 + 2*sqrt(3)/63,                    0 },
+	{                     0, -4*sqrt(3)/63 - 2./63,                    0 },
+	{ -4./21 - 2*sqrt(3)/63,                     0,                    0 },
+	{   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                    0 },
+	{    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                    0 },
+	{  2*sqrt(3)/63 + 4./21,                     0,                    0 },
+	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                    0 },
+	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                    0 },
+};
+
 }
 
 #endif
 
-
diff --git a/src/USER-PTM/ptm_functions.h b/src/USER-PTM/ptm_functions.h
index cd67d4940d..75f444e510 100644
--- a/src/USER-PTM/ptm_functions.h
+++ b/src/USER-PTM/ptm_functions.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_FUNCTIONS_H
 #define PTM_FUNCTIONS_H
 
@@ -15,8 +24,11 @@ extern "C" {
 #endif
 
 
-int ptm_index(	ptm_local_handle_t local_handle, int32_t flags, int num_points, double (*atomic_positions)[3], int32_t* atomic_numbers, bool topological_ordering,	//inputs
-		int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, double* U, double* P, int8_t* mapping, double* p_interatomic_distance, double* p_lattice_constant);	//outputs
+int ptm_index(	ptm_local_handle_t local_handle,
+		size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+		int32_t flags, bool output_conventional_orientation, //inputs
+		int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, double* U, double* P, double* p_interatomic_distance, double* p_lattice_constant,
+		size_t* output_indices);	//outputs
 
 
 #ifdef __cplusplus
diff --git a/src/USER-PTM/ptm_fundamental_mappings.h b/src/USER-PTM/ptm_fundamental_mappings.h
index 35fae7f088..0276d5eca0 100644
--- a/src/USER-PTM/ptm_fundamental_mappings.h
+++ b/src/USER-PTM/ptm_fundamental_mappings.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_FUNDAMENTAL_MAPPINGS_H
 #define PTM_FUNDAMENTAL_MAPPINGS_H
 
@@ -11,172 +20,309 @@ namespace ptm {
 #define NUM_DCUB_MAPPINGS 12
 #define NUM_DHEX_MAPPINGS 3
 
+#define NUM_GRAPHENE_MAPPINGS 6
+#define NUM_CONVENTIONAL_GRAPHENE_MAPPINGS 12
+
+#define NUM_CONVENTIONAL_HEX_MAPPINGS 12
+#define NUM_CONVENTIONAL_DCUB_MAPPINGS 24
+#define NUM_CONVENTIONAL_DHEX_MAPPINGS 12
+
+
+//-----------------------------------------------------------------------------
+// sc
+//-----------------------------------------------------------------------------
+
 const int8_t mapping_sc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6},
-					{0, 2, 1, 4, 3, 5, 6},
-					{0, 2, 1, 3, 4, 6, 5},
-					{0, 1, 2, 4, 3, 6, 5},
-					{0, 3, 4, 5, 6, 1, 2},
-					{0, 5, 6, 2, 1, 4, 3},
-					{0, 6, 5, 1, 2, 4, 3},
-					{0, 4, 3, 5, 6, 2, 1},
-					{0, 5, 6, 1, 2, 3, 4},
-					{0, 4, 3, 6, 5, 1, 2},
-					{0, 3, 4, 6, 5, 2, 1},
-					{0, 6, 5, 2, 1, 3, 4},
-					{0, 3, 4, 2, 1, 5, 6},
-					{0, 6, 5, 3, 4, 1, 2},
-					{0, 1, 2, 5, 6, 4, 3},
-					{0, 4, 3, 1, 2, 5, 6},
-					{0, 5, 6, 3, 4, 2, 1},
-					{0, 1, 2, 6, 5, 3, 4},
-					{0, 2, 1, 5, 6, 3, 4},
-					{0, 5, 6, 4, 3, 1, 2},
-					{0, 3, 4, 1, 2, 6, 5},
-					{0, 2, 1, 6, 5, 4, 3},
-					{0, 6, 5, 4, 3, 2, 1},
-					{0, 4, 3, 2, 1, 6, 5}	};
+					{ 0,  1,  2,  3,  4,  5,  6},
+					{ 0,  3,  4,  2,  1,  5,  6},
+					{ 0,  6,  5,  3,  4,  1,  2},
+					{ 0,  1,  2,  5,  6,  4,  3},
+					{ 0,  1,  2,  6,  5,  3,  4},
+					{ 0,  5,  6,  3,  4,  2,  1},
+					{ 0,  4,  3,  1,  2,  5,  6},
+					{ 0,  3,  4,  5,  6,  1,  2},
+					{ 0,  6,  5,  2,  1,  3,  4},
+					{ 0,  5,  6,  2,  1,  4,  3},
+					{ 0,  3,  4,  6,  5,  2,  1},
+					{ 0,  6,  5,  1,  2,  4,  3},
+					{ 0,  4,  3,  6,  5,  1,  2},
+					{ 0,  4,  3,  5,  6,  2,  1},
+					{ 0,  5,  6,  1,  2,  3,  4},
+					{ 0,  2,  1,  4,  3,  5,  6},
+					{ 0,  2,  1,  5,  6,  3,  4},
+					{ 0,  5,  6,  4,  3,  1,  2},
+					{ 0,  6,  5,  4,  3,  2,  1},
+					{ 0,  2,  1,  6,  5,  4,  3},
+					{ 0,  2,  1,  3,  4,  6,  5},
+					{ 0,  3,  4,  1,  2,  6,  5},
+					{ 0,  4,  3,  2,  1,  6,  5},
+					{ 0,  1,  2,  4,  3,  6,  5},
+};
+
+//-----------------------------------------------------------------------------
+// fcc
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_fcc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12},
-					{0, 2, 1, 4, 3, 7, 8, 5, 6, 11, 12, 9, 10},
-					{0, 3, 4, 1, 2, 6, 5, 8, 7, 12, 11, 10, 9},
-					{0, 4, 3, 2, 1, 8, 7, 6, 5, 10, 9, 12, 11},
-					{0, 9, 10, 11, 12, 1, 2, 4, 3, 5, 6, 8, 7},
-					{0, 7, 8, 6, 5, 11, 12, 10, 9, 2, 1, 4, 3},
-					{0, 8, 7, 5, 6, 10, 9, 11, 12, 4, 3, 2, 1},
-					{0, 11, 12, 9, 10, 2, 1, 3, 4, 7, 8, 6, 5},
-					{0, 5, 6, 8, 7, 9, 10, 12, 11, 1, 2, 3, 4},
-					{0, 10, 9, 12, 11, 4, 3, 1, 2, 8, 7, 5, 6},
-					{0, 12, 11, 10, 9, 3, 4, 2, 1, 6, 5, 7, 8},
-					{0, 6, 5, 7, 8, 12, 11, 9, 10, 3, 4, 1, 2},
-					{0, 3, 4, 2, 1, 9, 10, 11, 12, 7, 8, 5, 6},
-					{0, 12, 11, 9, 10, 8, 7, 5, 6, 1, 2, 4, 3},
-					{0, 5, 6, 7, 8, 4, 3, 2, 1, 11, 12, 10, 9},
-					{0, 4, 3, 1, 2, 11, 12, 9, 10, 5, 6, 7, 8},
-					{0, 9, 10, 12, 11, 7, 8, 6, 5, 3, 4, 2, 1},
-					{0, 8, 7, 6, 5, 1, 2, 3, 4, 12, 11, 9, 10},
-					{0, 7, 8, 5, 6, 3, 4, 1, 2, 9, 10, 12, 11},
-					{0, 11, 12, 10, 9, 5, 6, 8, 7, 4, 3, 1, 2},
-					{0, 1, 2, 4, 3, 12, 11, 10, 9, 8, 7, 6, 5},
-					{0, 6, 5, 8, 7, 2, 1, 4, 3, 10, 9, 11, 12},
-					{0, 10, 9, 11, 12, 6, 5, 7, 8, 2, 1, 3, 4},
-					{0, 2, 1, 3, 4, 10, 9, 12, 11, 6, 5, 8, 7}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+					{ 0, 12, 11,  1,  9,  8,  4,  6,  2,  7,  3,  5, 10},
+					{ 0,  2,  7,  9,  5, 10, 12, 11,  4,  6,  8,  1,  3},
+					{ 0, 10,  3,  8,  7,  6, 11,  1,  9,  2,  4, 12,  5},
+					{ 0,  7,  9,  2, 10, 12,  5,  4,  3,  8,  1,  6, 11},
+					{ 0, 11,  1, 12,  8,  4,  9,  2, 10,  3,  5,  7,  6},
+					{ 0,  3,  8, 10,  6, 11,  7,  9,  5,  4, 12,  2,  1},
+					{ 0,  3,  1,  2,  6,  4,  5, 12,  7, 11,  9, 10,  8},
+					{ 0, 11,  6,  7,  8,  3, 10,  5,  9,  4,  2, 12,  1},
+					{ 0,  5, 12, 10,  2,  9,  7, 11,  3,  1,  8,  6,  4},
+					{ 0,  6,  7, 11,  3, 10,  8,  9,  1,  2, 12,  4,  5},
+					{ 0,  8,  9,  4, 11, 12,  1,  2,  6,  7,  5,  3, 10},
+					{ 0,  9,  4,  8, 12,  1, 11,  6, 10,  5,  3,  7,  2},
+					{ 0, 12, 10,  5,  9,  7,  2,  3,  4,  8,  6,  1, 11},
+					{ 0,  2,  3,  1,  5,  6,  4,  8, 12, 10, 11,  9,  7},
+					{ 0, 10,  5, 12,  7,  2,  9,  4, 11,  6,  1,  8,  3},
+					{ 0,  1, 12, 11,  4,  9,  8, 10,  6,  5,  7,  3,  2},
+					{ 0,  8, 10,  3, 11,  7,  6,  5,  1, 12,  2,  4,  9},
+					{ 0,  5,  4,  6,  2,  1,  3,  8,  7,  9, 11, 10, 12},
+					{ 0,  4,  6,  5,  1,  3,  2,  7, 12, 11, 10,  9,  8},
+					{ 0,  7, 11,  6, 10,  8,  3,  1,  5, 12,  4,  2,  9},
+					{ 0,  9,  2,  7, 12,  5, 10,  3, 11,  1,  6,  8,  4},
+					{ 0,  6,  5,  4,  3,  2,  1, 12,  8, 10,  9, 11,  7},
+					{ 0,  4,  8,  9,  1, 11, 12, 10,  2,  3,  7,  5,  6},
+	};
+
+//-----------------------------------------------------------------------------
+// bcc
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_bcc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14},
-					{0, 4, 3, 2, 1, 7, 8, 5, 6, 10, 9, 12, 11, 13, 14},
-					{0, 6, 5, 7, 8, 2, 1, 3, 4, 10, 9, 11, 12, 14, 13},
-					{0, 8, 7, 5, 6, 3, 4, 2, 1, 9, 10, 12, 11, 14, 13},
-					{0, 1, 2, 7, 8, 3, 4, 5, 6, 11, 12, 13, 14, 9, 10},
-					{0, 4, 3, 7, 8, 5, 6, 2, 1, 13, 14, 10, 9, 12, 11},
-					{0, 8, 7, 3, 4, 2, 1, 5, 6, 14, 13, 9, 10, 12, 11},
-					{0, 4, 3, 5, 6, 2, 1, 7, 8, 12, 11, 13, 14, 10, 9},
-					{0, 1, 2, 5, 6, 7, 8, 3, 4, 13, 14, 9, 10, 11, 12},
-					{0, 8, 7, 2, 1, 5, 6, 3, 4, 12, 11, 14, 13, 9, 10},
-					{0, 6, 5, 3, 4, 7, 8, 2, 1, 11, 12, 14, 13, 10, 9},
-					{0, 6, 5, 2, 1, 3, 4, 7, 8, 14, 13, 10, 9, 11, 12},
-					{0, 7, 8, 6, 5, 1, 2, 4, 3, 11, 12, 10, 9, 13, 14},
-					{0, 3, 4, 6, 5, 8, 7, 1, 2, 14, 13, 11, 12, 9, 10},
-					{0, 5, 6, 1, 2, 8, 7, 4, 3, 9, 10, 13, 14, 12, 11},
-					{0, 5, 6, 8, 7, 4, 3, 1, 2, 12, 11, 9, 10, 13, 14},
-					{0, 7, 8, 1, 2, 4, 3, 6, 5, 13, 14, 11, 12, 10, 9},
-					{0, 3, 4, 8, 7, 1, 2, 6, 5, 9, 10, 14, 13, 11, 12},
-					{0, 7, 8, 4, 3, 6, 5, 1, 2, 10, 9, 13, 14, 11, 12},
-					{0, 5, 6, 4, 3, 1, 2, 8, 7, 13, 14, 12, 11, 9, 10},
-					{0, 3, 4, 1, 2, 6, 5, 8, 7, 11, 12, 9, 10, 14, 13},
-					{0, 2, 1, 6, 5, 4, 3, 8, 7, 10, 9, 14, 13, 12, 11},
-					{0, 2, 1, 8, 7, 6, 5, 4, 3, 14, 13, 12, 11, 10, 9},
-					{0, 2, 1, 4, 3, 8, 7, 6, 5, 12, 11, 10, 9, 14, 13}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14},
+					{ 0,  3,  6,  8,  2,  1,  7,  4,  5,  9, 10, 14, 13, 11, 12},
+					{ 0,  2,  6,  1,  7,  4,  3,  8,  5, 13, 14, 11, 12, 10,  9},
+					{ 0,  5,  1,  8,  2,  4,  3,  6,  7, 12, 11,  9, 10, 13, 14},
+					{ 0,  2,  4,  6,  5,  1,  7,  8,  3, 11, 12, 10,  9, 13, 14},
+					{ 0,  3,  1,  6,  5,  8,  2,  4,  7, 14, 13, 11, 12,  9, 10},
+					{ 0,  5,  4,  1,  7,  8,  2,  6,  3,  9, 10, 13, 14, 12, 11},
+					{ 0,  1,  3,  5,  6,  2,  8,  7,  4, 13, 14,  9, 10, 11, 12},
+					{ 0,  6,  7,  3,  4,  2,  8,  5,  1, 11, 12, 14, 13, 10,  9},
+					{ 0,  8,  3,  7,  1,  5,  6,  2,  4, 12, 11, 14, 13,  9, 10},
+					{ 0,  6,  2,  7,  1,  3,  4,  5,  8, 14, 13, 10,  9, 11, 12},
+					{ 0,  4,  2,  5,  6,  7,  1,  3,  8, 12, 11, 13, 14, 10,  9},
+					{ 0,  4,  7,  2,  8,  5,  6,  3,  1, 13, 14, 10,  9, 12, 11},
+					{ 0,  8,  5,  3,  4,  7,  1,  2,  6, 14, 13,  9, 10, 12, 11},
+					{ 0,  1,  5,  2,  8,  3,  4,  7,  6, 11, 12, 13, 14,  9, 10},
+					{ 0,  8,  7,  5,  6,  3,  4,  2,  1,  9, 10, 12, 11, 14, 13},
+					{ 0,  3,  8,  1,  7,  6,  5,  4,  2, 11, 12,  9, 10, 14, 13},
+					{ 0,  5,  8,  4,  3,  1,  7,  6,  2, 13, 14, 12, 11,  9, 10},
+					{ 0,  7,  4,  8,  2,  6,  5,  1,  3, 14, 13, 12, 11, 10,  9},
+					{ 0,  7,  6,  4,  3,  8,  2,  1,  5, 12, 11, 10,  9, 14, 13},
+					{ 0,  6,  3,  2,  8,  7,  1,  5,  4, 10,  9, 11, 12, 14, 13},
+					{ 0,  2,  1,  4,  3,  6,  5,  8,  7, 10,  9, 13, 14, 11, 12},
+					{ 0,  7,  8,  6,  5,  4,  3,  1,  2, 10,  9, 14, 13, 12, 11},
+					{ 0,  4,  5,  7,  1,  2,  8,  3,  6, 10,  9, 12, 11, 13, 14},
+	};
+
+//-----------------------------------------------------------------------------
+// ico
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_ico[NUM_ICO_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12},
-					{0, 10, 9, 8, 7, 5, 6, 2, 1, 12, 11, 3, 4},
-					{0, 1, 2, 9, 10, 7, 8, 11, 12, 5, 6, 3, 4},
-					{0, 4, 3, 8, 7, 2, 1, 11, 12, 9, 10, 6, 5},
-					{0, 6, 5, 9, 10, 4, 3, 7, 8, 12, 11, 2, 1},
-					{0, 12, 11, 3, 4, 7, 8, 10, 9, 2, 1, 6, 5},
-					{0, 4, 3, 6, 5, 9, 10, 2, 1, 8, 7, 11, 12},
-					{0, 8, 7, 2, 1, 4, 3, 10, 9, 5, 6, 11, 12},
-					{0, 10, 9, 3, 4, 12, 11, 5, 6, 8, 7, 2, 1},
-					{0, 12, 11, 6, 5, 2, 1, 7, 8, 3, 4, 10, 9},
-					{0, 1, 2, 11, 12, 9, 10, 5, 6, 3, 4, 7, 8},
-					{0, 8, 7, 11, 12, 5, 6, 4, 3, 2, 1, 10, 9},
-					{0, 6, 5, 2, 1, 12, 11, 4, 3, 9, 10, 7, 8},
-					{0, 3, 4, 5, 6, 1, 2, 10, 9, 12, 11, 7, 8},
-					{0, 3, 4, 7, 8, 12, 11, 1, 2, 5, 6, 10, 9},
-					{0, 6, 5, 7, 8, 9, 10, 12, 11, 2, 1, 4, 3},
-					{0, 9, 10, 11, 12, 4, 3, 1, 2, 7, 8, 6, 5},
-					{0, 11, 12, 9, 10, 1, 2, 4, 3, 8, 7, 5, 6},
-					{0, 8, 7, 5, 6, 10, 9, 11, 12, 4, 3, 2, 1},
-					{0, 10, 9, 2, 1, 8, 7, 12, 11, 3, 4, 5, 6},
-					{0, 12, 11, 2, 1, 10, 9, 6, 5, 7, 8, 3, 4},
-					{0, 9, 10, 6, 5, 7, 8, 4, 3, 11, 12, 1, 2},
-					{0, 8, 7, 10, 9, 2, 1, 5, 6, 11, 12, 4, 3},
-					{0, 6, 5, 12, 11, 7, 8, 2, 1, 4, 3, 9, 10},
-					{0, 11, 12, 8, 7, 4, 3, 5, 6, 1, 2, 9, 10},
-					{0, 4, 3, 11, 12, 8, 7, 9, 10, 6, 5, 2, 1},
-					{0, 4, 3, 9, 10, 11, 12, 6, 5, 2, 1, 8, 7},
-					{0, 12, 11, 10, 9, 3, 4, 2, 1, 6, 5, 7, 8},
-					{0, 5, 6, 8, 7, 11, 12, 10, 9, 3, 4, 1, 2},
-					{0, 7, 8, 6, 5, 12, 11, 9, 10, 1, 2, 3, 4},
-					{0, 10, 9, 12, 11, 2, 1, 3, 4, 5, 6, 8, 7},
-					{0, 7, 8, 1, 2, 9, 10, 3, 4, 12, 11, 6, 5},
-					{0, 5, 6, 1, 2, 3, 4, 11, 12, 8, 7, 10, 9},
-					{0, 7, 8, 12, 11, 3, 4, 6, 5, 9, 10, 1, 2},
-					{0, 1, 2, 5, 6, 11, 12, 3, 4, 7, 8, 9, 10},
-					{0, 11, 12, 1, 2, 5, 6, 9, 10, 4, 3, 8, 7},
-					{0, 5, 6, 3, 4, 10, 9, 1, 2, 11, 12, 8, 7},
-					{0, 5, 6, 10, 9, 8, 7, 3, 4, 1, 2, 11, 12},
-					{0, 3, 4, 12, 11, 10, 9, 7, 8, 1, 2, 5, 6},
-					{0, 9, 10, 7, 8, 1, 2, 6, 5, 4, 3, 11, 12},
-					{0, 9, 10, 1, 2, 11, 12, 7, 8, 6, 5, 4, 3},
-					{0, 7, 8, 3, 4, 1, 2, 12, 11, 6, 5, 9, 10},
-					{0, 11, 12, 5, 6, 8, 7, 1, 2, 9, 10, 4, 3},
-					{0, 1, 2, 7, 8, 3, 4, 9, 10, 11, 12, 5, 6},
-					{0, 3, 4, 10, 9, 5, 6, 12, 11, 7, 8, 1, 2},
-					{0, 2, 1, 4, 3, 8, 7, 6, 5, 12, 11, 10, 9},
-					{0, 2, 1, 12, 11, 6, 5, 10, 9, 8, 7, 4, 3},
-					{0, 9, 10, 4, 3, 6, 5, 11, 12, 1, 2, 7, 8},
-					{0, 11, 12, 4, 3, 9, 10, 8, 7, 5, 6, 1, 2},
-					{0, 2, 1, 10, 9, 12, 11, 8, 7, 4, 3, 6, 5},
-					{0, 5, 6, 11, 12, 1, 2, 8, 7, 10, 9, 3, 4},
-					{0, 10, 9, 5, 6, 3, 4, 8, 7, 2, 1, 12, 11},
-					{0, 12, 11, 7, 8, 6, 5, 3, 4, 10, 9, 2, 1},
-					{0, 7, 8, 9, 10, 6, 5, 1, 2, 3, 4, 12, 11},
-					{0, 2, 1, 8, 7, 10, 9, 4, 3, 6, 5, 12, 11},
-					{0, 8, 7, 4, 3, 11, 12, 2, 1, 10, 9, 5, 6},
-					{0, 6, 5, 4, 3, 2, 1, 9, 10, 7, 8, 12, 11},
-					{0, 2, 1, 6, 5, 4, 3, 12, 11, 10, 9, 8, 7},
-					{0, 3, 4, 1, 2, 7, 8, 5, 6, 10, 9, 12, 11},
-					{0, 4, 3, 2, 1, 6, 5, 8, 7, 11, 12, 9, 10}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+					{ 0,  6,  5,  2,  1, 12, 11,  4,  3,  9, 10,  7,  8},
+					{ 0,  6,  5,  9, 10,  4,  3,  7,  8, 12, 11,  2,  1},
+					{ 0,  8,  7,  2,  1,  4,  3, 10,  9,  5,  6, 11, 12},
+					{ 0, 10,  9,  3,  4, 12, 11,  5,  6,  8,  7,  2,  1},
+					{ 0,  8,  7, 11, 12,  5,  6,  4,  3,  2,  1, 10,  9},
+					{ 0,  1,  2, 11, 12,  9, 10,  5,  6,  3,  4,  7,  8},
+					{ 0,  1,  2,  9, 10,  7,  8, 11, 12,  5,  6,  3,  4},
+					{ 0, 10,  9,  8,  7,  5,  6,  2,  1, 12, 11,  3,  4},
+					{ 0, 12, 11,  3,  4,  7,  8, 10,  9,  2,  1,  6,  5},
+					{ 0,  4,  3,  6,  5,  9, 10,  2,  1,  8,  7, 11, 12},
+					{ 0, 12, 11,  6,  5,  2,  1,  7,  8,  3,  4, 10,  9},
+					{ 0,  4,  3,  8,  7,  2,  1, 11, 12,  9, 10,  6,  5},
+					{ 0,  3,  4,  5,  6,  1,  2, 10,  9, 12, 11,  7,  8},
+					{ 0, 11, 12,  9, 10,  1,  2,  4,  3,  8,  7,  5,  6},
+					{ 0,  3,  4,  7,  8, 12, 11,  1,  2,  5,  6, 10,  9},
+					{ 0,  8,  7,  5,  6, 10,  9, 11, 12,  4,  3,  2,  1},
+					{ 0, 10,  9,  2,  1,  8,  7, 12, 11,  3,  4,  5,  6},
+					{ 0, 11, 12,  8,  7,  4,  3,  5,  6,  1,  2,  9, 10},
+					{ 0,  6,  5,  7,  8,  9, 10, 12, 11,  2,  1,  4,  3},
+					{ 0,  6,  5, 12, 11,  7,  8,  2,  1,  4,  3,  9, 10},
+					{ 0,  9, 10, 11, 12,  4,  3,  1,  2,  7,  8,  6,  5},
+					{ 0, 12, 11,  2,  1, 10,  9,  6,  5,  7,  8,  3,  4},
+					{ 0,  4,  3, 11, 12,  8,  7,  9, 10,  6,  5,  2,  1},
+					{ 0,  7,  8,  6,  5, 12, 11,  9, 10,  1,  2,  3,  4},
+					{ 0,  8,  7, 10,  9,  2,  1,  5,  6, 11, 12,  4,  3},
+					{ 0, 10,  9, 12, 11,  2,  1,  3,  4,  5,  6,  8,  7},
+					{ 0,  9, 10,  6,  5,  7,  8,  4,  3, 11, 12,  1,  2},
+					{ 0,  4,  3,  9, 10, 11, 12,  6,  5,  2,  1,  8,  7},
+					{ 0, 12, 11, 10,  9,  3,  4,  2,  1,  6,  5,  7,  8},
+					{ 0,  7,  8,  1,  2,  9, 10,  3,  4, 12, 11,  6,  5},
+					{ 0,  5,  6,  8,  7, 11, 12, 10,  9,  3,  4,  1,  2},
+					{ 0,  5,  6,  1,  2,  3,  4, 11, 12,  8,  7, 10,  9},
+					{ 0, 11, 12,  5,  6,  8,  7,  1,  2,  9, 10,  4,  3},
+					{ 0,  3,  4, 12, 11, 10,  9,  7,  8,  1,  2,  5,  6},
+					{ 0,  9, 10,  7,  8,  1,  2,  6,  5,  4,  3, 11, 12},
+					{ 0,  7,  8,  3,  4,  1,  2, 12, 11,  6,  5,  9, 10},
+					{ 0,  3,  4, 10,  9,  5,  6, 12, 11,  7,  8,  1,  2},
+					{ 0,  1,  2,  7,  8,  3,  4,  9, 10, 11, 12,  5,  6},
+					{ 0,  1,  2,  5,  6, 11, 12,  3,  4,  7,  8,  9, 10},
+					{ 0, 11, 12,  1,  2,  5,  6,  9, 10,  4,  3,  8,  7},
+					{ 0,  5,  6,  3,  4, 10,  9,  1,  2, 11, 12,  8,  7},
+					{ 0,  5,  6, 10,  9,  8,  7,  3,  4,  1,  2, 11, 12},
+					{ 0,  9, 10,  1,  2, 11, 12,  7,  8,  6,  5,  4,  3},
+					{ 0,  7,  8, 12, 11,  3,  4,  6,  5,  9, 10,  1,  2},
+					{ 0,  2,  1, 12, 11,  6,  5, 10,  9,  8,  7,  4,  3},
+					{ 0,  2,  1,  4,  3,  8,  7,  6,  5, 12, 11, 10,  9},
+					{ 0,  9, 10,  4,  3,  6,  5, 11, 12,  1,  2,  7,  8},
+					{ 0,  7,  8,  9, 10,  6,  5,  1,  2,  3,  4, 12, 11},
+					{ 0,  2,  1,  8,  7, 10,  9,  4,  3,  6,  5, 12, 11},
+					{ 0, 11, 12,  4,  3,  9, 10,  8,  7,  5,  6,  1,  2},
+					{ 0, 10,  9,  5,  6,  3,  4,  8,  7,  2,  1, 12, 11},
+					{ 0,  8,  7,  4,  3, 11, 12,  2,  1, 10,  9,  5,  6},
+					{ 0,  3,  4,  1,  2,  7,  8,  5,  6, 10,  9, 12, 11},
+					{ 0,  2,  1, 10,  9, 12, 11,  8,  7,  4,  3,  6,  5},
+					{ 0, 12, 11,  7,  8,  6,  5,  3,  4, 10,  9,  2,  1},
+					{ 0,  4,  3,  2,  1,  6,  5,  8,  7, 11, 12,  9, 10},
+					{ 0,  2,  1,  6,  5,  4,  3, 12, 11, 10,  9,  8,  7},
+					{ 0,  5,  6, 11, 12,  1,  2,  8,  7, 10,  9,  3,  4},
+					{ 0,  6,  5,  4,  3,  2,  1,  9, 10,  7,  8, 12, 11},
+};
+
+//-----------------------------------------------------------------------------
+// hcp
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_hcp[NUM_HEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12},
-					{0, 5, 6, 1, 2, 3, 4, 9, 10, 12, 11, 8, 7},
-					{0, 3, 4, 5, 6, 1, 2, 12, 11, 7, 8, 10, 9},
-					{0, 4, 3, 2, 1, 6, 5, 11, 12, 10, 9, 7, 8},
-					{0, 2, 1, 6, 5, 4, 3, 8, 7, 11, 12, 9, 10},
-					{0, 6, 5, 4, 3, 2, 1, 10, 9, 8, 7, 12, 11}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+};
+
+const int8_t template_indices_hcp[NUM_CONVENTIONAL_HEX_MAPPINGS] = {0, 1, 1, 0, 0, 1, 0, 0, 1, 1, 0, 1};
+
+const int8_t mapping_hcp_conventional[NUM_CONVENTIONAL_HEX_MAPPINGS][PTM_MAX_POINTS] = {
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+};
+
+//-----------------------------------------------------------------------------
+// dcub
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_dcub[NUM_DCUB_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16},
-					{0, 2, 1, 4, 3, 9, 8, 10, 6, 5, 7, 14, 16, 15, 11, 13, 12},
-					{0, 4, 3, 2, 1, 15, 16, 14, 12, 13, 11, 10, 8, 9, 7, 5, 6},
-					{0, 3, 4, 1, 2, 13, 12, 11, 16, 15, 14, 7, 6, 5, 10, 9, 8},
-					{0, 4, 2, 1, 3, 14, 15, 16, 9, 10, 8, 6, 5, 7, 12, 11, 13},
-					{0, 4, 1, 3, 2, 16, 14, 15, 7, 6, 5, 13, 11, 12, 9, 8, 10},
-					{0, 1, 4, 2, 3, 6, 7, 5, 14, 16, 15, 9, 10, 8, 13, 12, 11},
-					{0, 3, 1, 2, 4, 11, 13, 12, 5, 7, 6, 8, 9, 10, 16, 14, 15},
-					{0, 3, 2, 4, 1, 12, 11, 13, 10, 8, 9, 15, 14, 16, 5, 6, 7},
-					{0, 2, 4, 3, 1, 10, 9, 8, 15, 14, 16, 12, 13, 11, 6, 7, 5},
-					{0, 1, 3, 4, 2, 7, 5, 6, 13, 11, 12, 16, 15, 14, 8, 10, 9},
-					{0, 2, 3, 1, 4, 8, 10, 9, 11, 12, 13, 5, 7, 6, 15, 16, 14}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+};
+
+const int8_t template_indices_dcub[NUM_CONVENTIONAL_DCUB_MAPPINGS] = {0, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 1, 1, 0};
+
+const int8_t mapping_dcub_conventional[NUM_CONVENTIONAL_DCUB_MAPPINGS][PTM_MAX_POINTS] = {
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+};
+
+//-----------------------------------------------------------------------------
+// dhex
+//-----------------------------------------------------------------------------
 
 const int8_t mapping_dhex[NUM_DHEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16},
-					{0, 1, 3, 4, 2, 6, 7, 5, 11, 13, 12, 14, 16, 15, 8, 9, 10},
-					{0, 1, 4, 2, 3, 7, 5, 6, 14, 15, 16, 8, 10, 9, 11, 13, 12}	};
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+};
+
+const int8_t template_indices_dhex[NUM_CONVENTIONAL_DHEX_MAPPINGS] = {0, 1, 1, 0, 0, 3, 2, 2, 3, 3, 2, 1};
+
+const int8_t mapping_dhex_conventional[NUM_CONVENTIONAL_DHEX_MAPPINGS][PTM_MAX_POINTS] = {
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+};
+
+//-----------------------------------------------------------------------------
+// graphene
+//-----------------------------------------------------------------------------
+
+const int8_t mapping_graphene[NUM_GRAPHENE_MAPPINGS][PTM_MAX_POINTS] = {
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+};
+
+const int8_t template_indices_graphene[NUM_CONVENTIONAL_GRAPHENE_MAPPINGS] = {0, 1, 1, 0, 0, 1, 0, 0, 1, 1, 0, 1};
+
+const int8_t mapping_graphene_conventional[NUM_CONVENTIONAL_GRAPHENE_MAPPINGS][PTM_MAX_POINTS] = {
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+};
+
 }
 
 #endif
diff --git a/src/USER-PTM/ptm_graph_data.cpp b/src/USER-PTM/ptm_graph_data.cpp
index a742c8b339..f6d07f879c 100644
--- a/src/USER-PTM/ptm_graph_data.cpp
+++ b/src/USER-PTM/ptm_graph_data.cpp
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include "ptm_graph_data.h"
 
 
@@ -6,69 +15,69 @@ namespace ptm {
 int8_t automorphisms[65][17] = {
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  4,  3, 10,  9,  5,  6, 12, 11,  8,  7,  1,  2, -1, -1, -1, -1},
-	{  0,  5,  6, 11, 12,  8,  7,  2,  1,  4,  3, 10,  9, -1, -1, -1, -1},
-	{  0,  8,  7,  1,  2,  4,  3,  9, 10,  5,  6, 11, 12, -1, -1, -1, -1},
-	{  0,  8,  7, 10,  9,  1,  2,  6,  5, 12, 11,  3,  4, -1, -1, -1, -1},
+	{  0,  1, 11,  7,  4,  8, 10, 12,  6,  5,  9,  3,  2, -1, -1, -1, -1},
+	{  0,  5,  4,  6,  2,  1,  3, 10,  9,  8,  7, 12, 11, -1, -1, -1, -1},
+	{  0,  7,  1, 11, 10,  4,  8,  2, 12,  3,  5,  9,  6, -1, -1, -1, -1},
+	{  0, 11,  7,  1,  8, 10,  4,  6,  2,  9,  3,  5, 12, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0, 12,  3,  2,  7, 10,  8,  4,  6, 11,  5,  9,  1, -1, -1, -1, -1},
+	{  0,  6,  5,  9, 10,  2,  1, 11, 12,  3,  4,  7,  8, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  4, 11,  8,  1,  9, 12, 10,  3,  5,  7,  2,  6, -1, -1, -1, -1},
+	{  0,  1,  3,  4,  7,  8,  6, 12, 11,  5,  9, 10,  2, -1, -1, -1, -1},
+	{  0,  1,  4,  7, 12, 11,  6,  2, 10,  8,  5,  9,  3, -1, -1, -1, -1},
+	{  0,  8,  3,  6, 12,  7,  2, 10, 11,  4,  5,  1,  9, -1, -1, -1, -1},
+	{  0,  9,  6,  4,  8,  5,  7, 11,  1,  3,  2, 10, 12, -1, -1, -1, -1},
+	{  0, 10,  6,  3,  5,  9,  4,  8,  1,  2, 12, 11,  7, -1, -1, -1, -1},
+	{  0, 10,  7,  6,  3,  2,  4,  5,  9, 12, 11,  1,  8, -1, -1, -1, -1},
+	{  0, 11,  4,  6,  2, 12,  3,  9, 10,  7,  8,  1,  5, -1, -1, -1, -1},
+	{  0, 11,  6,  2,  9, 10,  3,  5,  1, 12,  7,  8,  4, -1, -1, -1, -1},
+	{  0, 12,  4,  3,  9,  2,  5,  1, 10,  6,  7, 11,  8, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  2,  1,  6,  5,  4,  3,  9,  8,  7, 11, 10, 12, -1, -1, -1, -1},
+	{  0, 12,  8,  7,  6, 11,  4,  3,  2, 10,  9,  5,  1, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  1,  7, 10, 11,  9,  6,  4,  2, 12,  5,  8,  3, -1, -1, -1, -1},
-	{  0,  1, 11,  9,  2,  3,  6,  8,  4, 10, 12,  7,  5, -1, -1, -1, -1},
-	{  0,  3,  6,  1, 11,  9,  2, 10, 12,  5,  7,  4,  8, -1, -1, -1, -1},
-	{  0,  3, 11,  9, 12,  8,  2,  4, 10,  1,  5,  6,  7, -1, -1, -1, -1},
-	{  0,  8,  2,  3, 11,  9, 12,  1,  5,  7,  6, 10,  4, -1, -1, -1, -1},
-	{  0,  9,  2,  3,  6,  1, 11,  5,  7,  8,  4, 12, 10, -1, -1, -1, -1},
-	{  0,  9,  6,  1,  7, 10, 11, 12,  5,  3,  8,  2,  4, -1, -1, -1, -1},
-	{  0,  9, 12,  8,  2,  3, 11,  7,  6,  4, 10,  5,  1, -1, -1, -1, -1},
-	{  0, 10, 11,  9,  6,  1,  7,  3,  8,  4,  2,  5, 12, -1, -1, -1, -1},
+	{  0,  1,  7, 11, 12, 10,  6,  2,  9,  8,  5,  3,  4, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  3,  2,  8,  6,  5, 12, 11,  7,  4,  9,  1, 10, -1, -1, -1, -1},
-	{  0,  3, 11, 10,  6,  9,  7,  4,  2, 12,  1,  8,  5, -1, -1, -1, -1},
-	{  0,  3, 12,  9,  6,  8, 11,  7,  4,  2, 10,  5,  1, -1, -1, -1, -1},
-	{  0,  5, 12,  3,  2,  8,  6,  4,  9, 10,  1,  7, 11, -1, -1, -1, -1},
-	{  0,  8,  6,  5, 12,  3,  2, 10,  1, 11,  7,  9,  4, -1, -1, -1, -1},
-	{  0,  8, 11,  3, 12,  9,  6,  2, 10,  1,  5,  4,  7, -1, -1, -1, -1},
-	{  0,  9,  6,  8, 11,  3, 12,  1,  5,  7,  4, 10,  2, -1, -1, -1, -1},
-	{  0,  9,  7,  3, 11, 10,  6, 12,  1,  5,  8,  2,  4, -1, -1, -1, -1},
-	{  0, 10,  6,  9,  7,  3, 11,  5,  8,  4,  2,  1, 12, -1, -1, -1, -1},
+	{  0,  1,  3,  7,  8,  4,  6, 11, 10,  5,  9, 12,  2, -1, -1, -1, -1},
+	{  0,  8,  3,  6, 11,  7,  2, 12, 10,  4,  1,  9,  5, -1, -1, -1, -1},
+	{  0,  9,  3,  4,  1,  5,  7,  8, 10,  2, 12, 11,  6, -1, -1, -1, -1},
+	{  0,  9,  6,  3,  5,  2,  7,  4,  1, 12, 10,  8, 11, -1, -1, -1, -1},
+	{  0, 10,  4,  7, 11,  8,  3,  6, 12,  1,  9,  2,  5, -1, -1, -1, -1},
+	{  0, 10,  6,  2,  9, 12,  3,  5,  1, 11,  8,  4,  7, -1, -1, -1, -1},
+	{  0, 10,  7,  6, 12, 11,  3,  2,  9,  8,  1,  5,  4, -1, -1, -1, -1},
+	{  0, 11,  4,  3,  6,  7,  5,  2, 12,  8, 10,  9,  1, -1, -1, -1, -1},
+	{  0, 12,  7,  3,  2,  6,  4,  5,  9, 11, 10,  1,  8, -1, -1, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  3,  4,  6,  5,  2,  1,  9, 10, 14, 13, 11, 12,  8,  7, -1, -1},
-	{  0,  4,  3,  1,  2,  5,  6, 10,  9, 13, 14,  7,  8, 12, 11, -1, -1},
-	{  0,  6,  5,  1,  2,  4,  3, 14, 13,  7,  8, 11, 12, 10,  9, -1, -1},
+	{  0,  2,  6, 13, 14,  7,  1,  8,  5,  4,  3, 11, 12, 10,  9, -1, -1},
+	{  0,  6,  1, 10,  9,  8,  2,  5,  7, 14, 13, 11, 12,  3,  4, -1, -1},
+	{  0,  8,  1, 14, 13,  5,  6,  2,  7, 12, 11,  3,  4,  9, 10, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 12, 11, 10,  9, 13, 14,  8,  7,  4,  3,  2,  1,  5,  6, -1, -1},
+	{  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  9, 10, 13, 14, 11, 12,  8,  7,  1,  2,  5,  6,  3,  4, -1, -1},
+	{  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  6,  5,  4,  3,  2,  1, 11, 12, 10,  9,  7,  8, 14, 13, -1, -1},
+	{  0,  6,  8, 11, 12,  7,  1,  5,  2, 10,  9,  3,  4, 14, 13, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 12, 11, 10,  9, 13, 14,  8,  7,  4,  3,  2,  1,  5,  6, -1, -1},
+	{  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  9, 10, 13, 14, 11, 12,  8,  7,  1,  2,  5,  6,  3,  4, -1, -1},
+	{  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  3, 10, 14,  5,  9,  7, 13,  2,  8,  4, 11, 12,  1,  6, -1, -1},
-	{  0, 13,  8,  1, 10,  4, 14,  6,  9,  5,  2, 11, 12,  7,  3, -1, -1},
+	{  0,  3, 13, 14,  5,  9,  2, 10,  7,  8,  4, 11, 12,  1,  6, -1, -1},
+	{  0, 13,  6,  1, 10,  4, 14,  8,  9,  5,  7, 11, 12,  2,  3, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 11, 12, 14, 13,  9, 10,  7,  8,  3,  4,  6,  5,  1,  2, -1, -1},
+	{  0,  9, 13,  3,  4, 12, 11, 10, 14,  8,  2,  1,  7,  5,  6, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 13, 14, 11, 12,  5,  6, 10,  9,  1,  2,  7,  8,  4,  3, -1, -1},
+	{  0, 13, 10, 11, 12,  5,  6, 14,  9,  1,  7,  2,  8,  4,  3, -1, -1},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  4,  3,  2,  1, 15, 14, 16, 13, 12, 11, 10,  9,  8,  6,  5,  7},
+	{  0,  2,  1,  4,  3,  9, 10,  8,  7,  5,  6, 14, 15, 16, 11, 12, 13},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  4,  1,  3,  2, 15, 14, 16,  5,  7,  6, 13, 11, 12, 10,  8,  9},
-	{  0,  4,  2,  1,  3, 16, 15, 14, 10,  8,  9,  5,  6,  7, 13, 12, 11},
-	{  0,  4,  3,  2,  1, 14, 16, 15, 13, 12, 11, 10,  9,  8,  5,  7,  6},
+	{  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 16, 14, 15,  9,  8, 10},
+	{  0,  2,  4,  3,  1, 10,  8,  9, 16, 15, 14, 13, 11, 12,  5,  7,  6},
+	{  0,  4,  1,  3,  2, 14, 16, 15,  6,  7,  5, 12, 13, 11, 10,  9,  8},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  3,  4,  1,  2, 12, 13, 11, 16, 14, 15,  7,  5,  6,  9, 10,  8},
+	{  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 15, 16, 14,  8, 10,  9},
+	{  0,  2,  4,  3,  1, 10,  8,  9, 15, 14, 16, 13, 11, 12,  7,  6,  5},
+	{  0,  4,  2,  1,  3, 14, 16, 15,  9, 10,  8,  5,  7,  6, 11, 12, 13},
 	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  4,  1,  3,  2, 16, 15, 14,  6,  5,  7, 13, 11, 12, 10,  8,  9},
-	{  0,  4,  2,  1,  3, 14, 16, 15, 10,  8,  9,  6,  7,  5, 13, 12, 11},
-	{  0,  4,  3,  2,  1, 15, 14, 16, 13, 12, 11, 10,  9,  8,  6,  5,  7},
+	{  0,  3,  4,  1,  2, 13, 12, 11, 16, 15, 14,  7,  6,  5, 10,  9,  8},
 };
 
 graph_t graphs_sc[NUM_SC_GRAPHS] = {
@@ -77,7 +86,7 @@ graph_t graphs_sc[NUM_SC_GRAPHS] = {
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{0, 0, 0, 0, 0, 0, 0},
 {{1,3,4},{1,3,5},{0,3,4},{0,3,5},{1,2,5},{1,2,4},{0,2,4},{0,2,5}}},
 
 };
@@ -88,8 +97,8 @@ graph_t graphs_ico[NUM_ICO_GRAPHS] = {
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,5,9},{1,2,8},{0,5,7},{2,7,8},{2,5,7},{1,4,8},{1,2,10},{5,9,10},{2,5,10},{4,8,11},{7,8,11},{0,7,11},{0,3,9},{0,3,11},{3,4,11},{3,6,9},{3,4,6},{6,9,10},{1,4,6},{1,6,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,5,7},{0,5,9},{2,5,7},{1,4,6},{1,6,10},{5,9,10},{6,9,10},{2,5,10},{1,2,10},{0,7,11},{3,6,9},{0,3,9},{3,4,6},{0,3,11},{3,4,11},{1,2,8},{2,7,8},{1,4,8},{4,8,11},{7,8,11}}},
 
 };
 
@@ -99,57 +108,57 @@ graph_t graphs_fcc[NUM_FCC_GRAPHS] = {
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{1,2,6},{1,2,5},{1,3,10},{1,3,9},{4,6,10},{4,6,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{4,10,11},{4,5,10},{4,7,9},{3,4,7},{2,9,11},{0,2,11}}},
 
 {1,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{1,2,6},{1,2,5},{1,3,10},{1,3,9},{6,8,10},{4,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{4,10,11},{4,5,10},{4,7,9},{3,4,7},{0,9,11},{0,2,9}}},
 
 {2,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{1,2,6},{1,2,5},{3,9,10},{1,9,10},{6,8,10},{4,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{4,10,11},{4,5,10},{3,7,9},{3,4,9},{2,9,11},{0,2,11}}},
 
 {3,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{2,5,6},{1,5,6},{1,3,10},{1,3,9},{4,6,10},{4,6,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{4,10,11},{4,5,10},{3,7,9},{3,4,9},{0,9,11},{0,2,9}}},
 
 {4,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{2,5,6},{1,5,6},{1,3,10},{1,3,9},{6,8,10},{4,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{5,10,11},{4,5,11},{4,7,9},{3,4,7},{2,9,11},{0,2,11}}},
 
 {5,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{5,7,11},{5,7,9},{2,5,6},{1,5,6},{3,9,10},{1,9,10},{4,6,10},{4,6,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{3,6,8},{3,5,6},{5,10,11},{4,5,11},{3,7,9},{3,4,9},{0,9,11},{0,2,9}}},
 
 {6,
 0,
-0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{7,9,11},{5,9,11},{1,2,6},{1,2,5},{3,9,10},{1,9,10},{4,6,10},{4,6,8}}},
+5,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{5,6,8},{3,5,8},{4,10,11},{4,5,10},{3,7,9},{3,4,9},{2,9,11},{0,2,11}}},
 
 {7,
 0,
+0,
 1,
-5,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{0,4,8},{3,7,9},{2,5,11},{0,7,11},{1,5,9},{2,6,8},{3,4,10},{1,6,10},{3,4,7},{0,4,7},{0,2,11},{0,2,8},{7,9,11},{5,9,11},{2,5,6},{1,5,6},{1,3,10},{1,3,9},{6,8,10},{4,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,2},{3,4,5},{5,6,10},{3,7,8},{1,6,8},{0,10,11},{2,7,9},{4,9,11},{0,6,10},{0,1,6},{1,7,8},{1,2,7},{5,6,8},{3,5,8},{5,10,11},{4,5,11},{4,7,9},{3,4,7},{0,9,11},{0,2,9}}},
 
 };
 
@@ -159,113 +168,113 @@ graph_t graphs_hcp[NUM_HCP_GRAPHS] = {
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{2,6,7},{2,4,6}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{3,4,7},{0,4,7}}},
 
 {1,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 {2,
 0,
-0,
-1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{2,8,9},{0,2,9},{4,10,11},{0,4,11},{2,6,7},{2,4,6}}},
+6,
+2,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{0,9,10},{0,7,10},{3,4,7},{0,4,7}}},
 
 {3,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{2,8,9},{0,2,9},{4,10,11},{0,4,11},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{0,9,10},{0,7,10},{0,3,7},{0,3,4}}},
 
 {4,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{0,8,9},{0,2,8},{0,10,11},{0,4,10},{2,6,7},{2,4,6}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{2,4,8},{1,2,8},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 {5,
 0,
-0,
-1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{0,8,9},{0,2,8},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+8,
+10,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{1,9,11},{1,8,9},{2,4,8},{1,2,8},{0,9,10},{0,7,10},{3,4,7},{0,4,7}}},
 
 {6,
 0,
-6,
-2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{0,8,9},{0,2,8},{4,10,11},{0,4,11},{2,6,7},{2,4,6}}},
+0,
+1,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 {7,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{3,8,9},{1,3,9},{0,8,9},{0,2,8},{4,10,11},{0,4,11},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{0,9,10},{0,7,10},{0,3,7},{0,3,4}}},
 
 {8,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{2,6,7},{2,4,6}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{6,10,11},{5,6,11},{8,9,11},{1,8,11},{2,4,8},{1,2,8},{0,9,10},{0,7,10},{0,3,7},{0,3,4}}},
 
 {9,
 0,
-8,
-2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+0,
+1,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{3,4,7},{0,4,7}}},
 
 {10,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{2,8,9},{0,2,9},{4,10,11},{0,4,11},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{1,9,11},{1,8,9},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 {11,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{0,8,9},{0,2,8},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{3,4,7},{0,4,7}}},
 
 {12,
 0,
-0,
-1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{0,8,9},{0,2,8},{4,10,11},{0,4,11},{2,6,7},{2,4,6}}},
+18,
+2,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 {13,
 0,
-10,
-2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{5,6,7},{3,5,7},{3,8,9},{1,3,9},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+0,
+1,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{0,9,10},{0,7,10},{0,3,7},{0,3,4}}},
 
 {14,
 0,
-12,
-10,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{1,10,11},{1,5,10},{5,6,7},{3,5,7},{3,8,9},{1,3,9},{0,8,9},{0,2,8},{4,10,11},{0,4,11},{2,6,7},{2,4,6}}},
+20,
+2,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{3,5,6},{2,3,5},{5,10,11},{5,6,10},{8,9,11},{1,8,11},{2,4,8},{1,2,8},{7,9,10},{0,7,9},{3,4,7},{0,4,7}}},
 
 {15,
 0,
 22,
 10,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,5},{5,6,10},{0,9,11},{1,9,11},{3,7,8},{2,7,8},{4,6,10},{0,2,4},{5,10,11},{1,5,11},{3,6,7},{3,5,6},{1,8,9},{1,3,8},{2,8,9},{0,2,9},{0,10,11},{0,4,10},{4,6,7},{2,4,7}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,2,5},{1,5,11},{3,6,7},{2,3,4},{9,10,11},{6,7,10},{0,4,8},{0,8,9},{2,5,6},{2,3,6},{5,10,11},{5,6,10},{8,9,11},{1,8,11},{1,4,8},{1,2,4},{7,9,10},{0,7,9},{0,3,7},{0,3,4}}},
 
 };
 
@@ -275,1527 +284,1527 @@ graph_t graphs_bcc[NUM_BCC_GRAPHS] = {
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{5,10,13},{2,10,13},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{7,8,11},{4,8,11},{7,11,13},{6,11,13}}},
 
 {1,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{5,10,13},{2,10,13},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{7,8,11},{4,8,11},{6,7,13},{6,7,11}}},
 
 {2,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {3,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{6,10,12},{0,10,12},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{6,9,11},{3,9,11},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {4,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {5,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {6,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{7,11,13},{6,11,13}}},
 
 {7,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{6,7,13},{6,7,11}}},
 
 {8,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {9,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {10,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {11,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{2,8,10},{0,8,10},{5,10,13},{2,10,13},{4,8,12},{0,8,12},{3,9,12},{1,9,12},{4,11,12},{3,11,12},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {12,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{7,11,13},{1,11,13},{7,8,11},{4,8,11},{5,9,13},{1,9,13},{6,9,12},{3,9,12},{6,9,10},{5,9,10},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {97,
 0,
 0,
 1,
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 {98,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {99,
 0,
 0,
 1,
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 {100,
 0,
 0,
 1,
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 {101,
 0,
 0,
 1,
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 {102,
 0,
 0,
 1,
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 {103,
 0,
 0,
 1,
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 {104,
 0,
 0,
 1,
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 {105,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {106,
 0,
 0,
 1,
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 {107,
 0,
 0,
 1,
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 {108,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {109,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {110,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {111,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {112,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {113,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {114,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {115,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {116,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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 {117,
 0,
 0,
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 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {202,
 0,
 40,
 2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{7,11,13},{6,11,13}}},
 
 {203,
 0,
 42,
 2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{6,7,13},{6,7,11}}},
 
 {204,
 0,
 44,
 2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {205,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{4,11,12},{3,11,12},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{5,9,10},{1,9,10},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {206,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{7,8,11},{4,8,11},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{6,9,10},{5,9,10},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{5,10,13},{2,10,13},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{4,11,12},{3,11,12},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {207,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{7,8,11},{4,8,11},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{6,9,10},{5,9,10},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{5,10,13},{2,10,13},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{4,11,12},{3,11,12},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {208,
 0,
 46,
 3,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{7,8,11},{4,8,11},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{5,10,13},{2,10,13},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{6,7,13},{6,7,11}}},
 
 {209,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{7,8,11},{4,8,11},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{5,10,13},{2,10,13},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {210,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{7,8,11},{4,8,11},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{5,10,13},{2,10,13},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {211,
 0,
 49,
 2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{5,10,13},{2,10,13},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{7,8,11},{4,8,11},{6,7,13},{6,7,11}}},
 
 {212,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{4,8,12},{0,8,12},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{6,9,13},{5,9,13},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {213,
 0,
 51,
 2,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{7,8,13},{2,8,13},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{7,8,13},{2,8,13},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {214,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{6,10,12},{0,10,12},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{6,9,11},{3,9,11},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {215,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{2,8,10},{0,8,10}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{7,11,13},{6,11,13}}},
 
 {216,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{3,9,11},{1,9,11},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{1,10,12},{0,10,12},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 {217,
 0,
 0,
 1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{1,3,11},{1,3,9},{3,4,12},{3,4,11},{1,7,13},{1,7,11},{4,7,11},{4,7,8},{1,5,13},{1,5,9},{3,6,12},{3,6,9},{5,6,10},{5,6,9},{0,4,12},{0,4,8},{0,6,12},{0,6,10},{2,7,13},{2,7,8},{2,5,13},{2,5,10},{0,2,10},{0,2,8}}},
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,1,12},{0,1,10},{1,5,10},{1,5,9},{0,2,10},{0,2,8},{2,5,13},{2,5,10},{0,4,12},{0,4,8},{1,3,12},{1,3,9},{3,4,12},{3,4,11},{5,6,13},{5,6,9},{3,6,11},{3,6,9},{2,7,13},{2,7,8},{4,7,11},{4,7,8},{6,7,13},{6,7,11}}},
 
 };
 
@@ -1806,84 +1815,84 @@ graph_t graphs_dcub[NUM_DCUB_GRAPHS] = {
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{5,13,15},{5,6,15},{9,13,14},{8,9,13},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,14},{4,14,15},{5,6,11},{5,11,12},{7,8,11},{7,10,11}}},
 
 {1,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{5,13,15},{5,6,15},{9,13,14},{8,9,13},{12,14,15},{11,12,14}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,14},{4,14,15},{5,6,11},{5,11,12},{7,8,10},{8,10,11}}},
 
 {2,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{5,13,15},{5,6,15},{8,13,14},{8,9,14},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,14},{4,14,15},{5,6,12},{6,11,12},{7,8,11},{7,10,11}}},
 
 {3,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{5,13,15},{5,6,15},{8,13,14},{8,9,14},{12,14,15},{11,12,14}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,14},{4,14,15},{5,6,12},{6,11,12},{7,8,10},{8,10,11}}},
 
 {4,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{6,13,15},{5,6,13},{9,13,14},{8,9,13},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,15},{5,14,15},{5,6,11},{5,11,12},{7,8,11},{7,10,11}}},
 
 {5,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{6,13,15},{5,6,13},{8,13,14},{8,9,14},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,15},{5,14,15},{5,6,12},{6,11,12},{7,8,11},{7,10,11}}},
 
 {6,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{6,13,15},{5,6,13},{8,13,14},{8,9,14},{12,14,15},{11,12,14}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,13},{12,13,14},{4,5,14},{4,14,15},{5,6,11},{5,11,12},{7,8,11},{7,10,11}}},
 
 {7,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{9,10,11},{7,9,10},{5,13,15},{5,6,15},{8,13,14},{8,9,14},{12,14,15},{11,12,14}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,13},{12,13,14},{4,5,14},{4,14,15},{5,6,11},{5,11,12},{7,8,10},{8,10,11}}},
 
 {8,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{9,10,11},{7,9,10},{6,13,15},{5,6,13},{9,13,14},{8,9,13},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,13},{12,13,14},{4,5,14},{4,14,15},{5,6,12},{6,11,12},{7,8,11},{7,10,11}}},
 
 {9,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{6,10,12},{4,6,10},{9,10,11},{7,9,10},{6,13,15},{5,6,13},{8,13,14},{8,9,14},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,8},{4,8,9},{10,12,13},{12,13,14},{4,5,15},{5,14,15},{5,6,12},{6,11,12},{7,8,10},{8,10,11}}},
 
 {10,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{5,7,8},{4,5,7},{4,10,12},{4,6,12},{9,10,11},{7,9,10},{6,13,15},{5,6,13},{8,13,14},{8,9,14},{11,14,15},{11,12,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,15},{7,13,15},{4,6,9},{6,8,9},{10,12,13},{12,13,14},{4,5,14},{4,14,15},{5,6,11},{5,11,12},{7,8,10},{8,10,11}}},
 
 {11,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{4,7,10},{0,5,6},{0,4,5},{0,4,6},{2,11,12},{2,10,12},{2,10,11},{1,7,8},{1,8,9},{1,7,9},{6,12,15},{5,8,13},{3,13,15},{3,13,14},{9,11,14},{3,14,15},{4,7,8},{4,5,8},{6,10,12},{4,6,10},{7,10,11},{7,9,11},{5,13,15},{5,6,15},{9,13,14},{8,9,13},{12,14,15},{11,12,14}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,9,15},{5,12,14},{6,8,11},{1,7,8},{1,8,9},{1,7,9},{7,10,13},{2,10,11},{2,11,12},{2,10,12},{3,13,14},{3,14,15},{3,13,15},{7,9,13},{9,13,15},{4,6,8},{4,8,9},{10,12,14},{10,13,14},{4,5,15},{5,14,15},{5,6,12},{6,11,12},{7,8,11},{7,10,11}}},
 
 };
 
@@ -1894,168 +1903,168 @@ graph_t graphs_dhex[NUM_DHEX_GRAPHS] = {
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{6,11,14},{5,6,11},{4,8,15},{4,6,15},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {1,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{6,11,14},{5,6,11},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {2,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,15},{11,14,15},{5,6,11},{5,10,11}}},
 
 {3,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,15},{11,14,15},{5,6,10},{6,10,11}}},
 
 {4,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {5,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {6,
 0,
-0,
-1,
-{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
-
-{7,
-0,
 53,
 2,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,15},{11,14,15},{5,6,10},{6,10,11}}},
+
+{7,
+0,
+0,
+1,
+{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,9},{5,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {8,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,9},{5,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {9,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {10,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {11,
 0,
-0,
-1,
+55,
+4,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,13},{4,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,15},{11,14,15},{5,6,10},{6,10,11}}},
 
 {12,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {13,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {14,
 0,
-55,
-4,
+0,
+1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{7,13,15},{7,8,15}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {15,
 0,
-59,
-2,
+0,
+1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{11,13,14},{10,11,13},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {16,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,9},{5,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {17,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,9},{5,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {18,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {19,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{9,10,12},{7,9,10},{4,9,12},{4,5,12},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,14},{7,13,14},{4,9,15},{9,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {20,
 0,
-61,
+59,
 4,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{7,10,12},{7,9,12},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{4,8,15},{4,6,15},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,13},{12,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,11},{5,10,11}}},
 
 {21,
 0,
-0,
-1,
+63,
+2,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{7,10,12},{7,9,12},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{6,11,14},{5,6,11},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,13},{12,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,10},{7,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {22,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{7,10,12},{7,9,12},{5,9,12},{4,5,9},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,13},{12,13,14},{4,9,15},{9,13,15},{4,5,8},{4,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 {23,
 0,
 0,
 1,
 {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
-{{7,10,13},{5,11,12},{6,14,15},{0,4,5},{0,5,6},{0,4,6},{4,8,9},{2,10,12},{2,10,11},{2,11,12},{3,13,14},{3,13,15},{3,14,15},{1,7,9},{1,7,8},{1,8,9},{7,10,12},{7,9,12},{4,9,12},{4,5,12},{10,13,14},{10,11,14},{5,11,14},{5,6,14},{6,8,15},{4,6,8},{8,13,15},{7,8,13}}},
+{{0,4,5},{0,5,6},{0,4,6},{4,6,15},{5,8,10},{1,7,8},{1,8,9},{1,7,9},{7,9,13},{2,10,11},{2,11,12},{2,10,12},{11,12,14},{3,13,14},{3,14,15},{3,13,15},{7,12,13},{12,13,14},{4,9,15},{9,13,15},{4,5,9},{5,8,9},{7,8,12},{8,10,12},{6,11,14},{6,14,15},{5,6,10},{6,10,11}}},
 
 };
 
diff --git a/src/USER-PTM/ptm_graph_data.h b/src/USER-PTM/ptm_graph_data.h
index 251c82d2f5..882cb0e213 100644
--- a/src/USER-PTM/ptm_graph_data.h
+++ b/src/USER-PTM/ptm_graph_data.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_GRAPH_DATA_H
 #define PTM_GRAPH_DATA_H
 
diff --git a/src/USER-PTM/ptm_graph_tools.cpp b/src/USER-PTM/ptm_graph_tools.cpp
index 7f9dcaa6c7..403c0f8099 100644
--- a/src/USER-PTM/ptm_graph_tools.cpp
+++ b/src/USER-PTM/ptm_graph_tools.cpp
@@ -1,4 +1,13 @@
-#include <cstring>
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+#include <string.h>
 #include <algorithm>
 #include "ptm_graph_tools.h"
 #include "ptm_constants.h"
diff --git a/src/USER-PTM/ptm_graph_tools.h b/src/USER-PTM/ptm_graph_tools.h
index 7befad526b..3bd6b72fbb 100644
--- a/src/USER-PTM/ptm_graph_tools.h
+++ b/src/USER-PTM/ptm_graph_tools.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_GRAPH_TOOLS_H
 #define PTM_GRAPH_TOOLS_H
 
diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp
index 28cbcbd6f5..5ac1f3916c 100644
--- a/src/USER-PTM/ptm_index.cpp
+++ b/src/USER-PTM/ptm_index.cpp
@@ -1,125 +1,180 @@
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <cmath>
-#include <cfloat>
-#include <cassert>
-#include <algorithm>
-#include "ptm_convex_hull_incremental.h"
-#include "ptm_graph_data.h"
-#include "ptm_deformation_gradient.h"
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include "ptm_alloy_types.h"
+#include "ptm_constants.h"
+#include "ptm_convex_hull_incremental.h"
+#include "ptm_deformation_gradient.h"
+#include "ptm_functions.h"
+#include "ptm_graph_data.h"
+#include "ptm_initialize_data.h"
 #include "ptm_neighbour_ordering.h"
 #include "ptm_normalize_vertices.h"
-#include "ptm_quat.h"
 #include "ptm_polar.h"
-#include "ptm_initialize_data.h"
+#include "ptm_quat.h"
 #include "ptm_structure_matcher.h"
-#include "ptm_functions.h"
-#include "ptm_constants.h"
+#include <algorithm>
+#include <cassert>
+#include <cfloat>
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <string.h>
 
+static double calculate_interatomic_distance(int type, double scale) {
+	assert(type >= 1 && type <= 8);
 
-//todo: verify that c == norm(template[1])
-static double calculate_interatomic_distance(int type, double scale)
-{
-	assert(type >= 1 && type <= 7);
-	double c[8] = {0, 1, 1, (7. - 3.5 * sqrt(3)), 1, 1, sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)), sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3))};
+	// these values should be equal to norm(template[1])
+	double c[9] = {0,
+	               1,
+	               1,
+	               (7. - 3.5 * sqrt(3)),
+	               1,
+	               1,
+	               sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
+	               sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
+	               -3. / 11 + 6 * sqrt(3) / 11};
 	return c[type] / scale;
 }
 
-static double calculate_lattice_constant(int type, double interatomic_distance)
-{
-	assert(type >= 1 && type <= 7);
-	double c[8] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2), 1, 4 / sqrt(3), 4 / sqrt(3)};
+static double calculate_lattice_constant(int type,
+                                         double interatomic_distance) {
+	assert(type >= 1 && type <= 8);
+	double c[9] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2),
+	               1, 4 / sqrt(3), 4 / sqrt(3), sqrt(3)};
 	return c[type] * interatomic_distance;
 }
 
-static int rotate_into_fundamental_zone(int type, double* q)
-{
-	if (type == PTM_MATCH_SC)	return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_FCC)	return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_BCC)	return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_ICO)	return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q);
-	if (type == PTM_MATCH_HCP)	return ptm::rotate_quaternion_into_hcp_fundamental_zone(q);
-	if (type == PTM_MATCH_DCUB)	return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_DHEX)	return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q);
+static int rotate_into_fundamental_zone(int type,
+                                        bool output_conventional_orientation,
+                                        double *q) {
+	if (type == PTM_MATCH_SC)
+		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+	if (type == PTM_MATCH_FCC)
+		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+	if (type == PTM_MATCH_BCC)
+		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+	if (type == PTM_MATCH_ICO)
+		return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q);
+
+	if (type == PTM_MATCH_HCP || type == PTM_MATCH_GRAPHENE) {
+		if (output_conventional_orientation) {
+			return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);
+		} else {
+			return ptm::rotate_quaternion_into_hcp_fundamental_zone(q);
+		}
+	}
+
+	if (type == PTM_MATCH_DCUB) {
+		if (output_conventional_orientation) {
+			return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+		} else {
+			return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q);
+		}
+	}
+
+	if (type == PTM_MATCH_DHEX) {
+		if (output_conventional_orientation) {
+			return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);			
+		} else {
+			return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q);
+		}
+	}
+
 	return -1;
 }
 
-static void order_points(ptm_local_handle_t local_handle, int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers, bool topological_ordering,
-			int8_t* ordering, double (*points)[3], int32_t* numbers)
-{
-	if (topological_ordering)
-	{
-		double normalized_points[PTM_MAX_INPUT_POINTS][3];
-		ptm::normalize_vertices(num_points, unpermuted_points, normalized_points);
-		int ret = ptm::calculate_neighbour_ordering((void*)local_handle, num_points, (const double (*)[3])normalized_points, ordering);
-		if (ret != 0)
-			topological_ordering = false;
-	}
-
-	if (!topological_ordering)
-		for (int i=0;i<num_points;i++)
-			ordering[i] = i;
-
-	for (int i=0;i<num_points;i++)
-	{
-		memcpy(points[i], &unpermuted_points[ordering[i]], 3 * sizeof(double));
-
-		if (unpermuted_numbers != NULL)
-			numbers[i] = unpermuted_numbers[ordering[i]];
-	}
-}
-
-static void output_data(ptm::result_t* res, int num_points, int32_t* unpermuted_numbers, double (*points)[3], int32_t* numbers, int8_t* ordering,
-			int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res,
-			double* U, double* P, int8_t* mapping, double* p_interatomic_distance, double* p_lattice_constant)
-{
-	*p_type = PTM_MATCH_NONE;
-	if (p_alloy_type != NULL)
-		*p_alloy_type = PTM_ALLOY_NONE;
-
-	if (mapping != NULL)
-		memset(mapping, -1, num_points * sizeof(int8_t));
-
-	const ptm::refdata_t* ref = res->ref_struct;
+static void output_data(ptm::result_t *res, double (*points)[3],
+                        int32_t *numbers, size_t *ordering,
+                        bool output_conventional_orientation, int32_t *p_type,
+                        int32_t *p_alloy_type, double *p_scale, double *p_rmsd,
+                        double *q, double *F, double *F_res, double *U,
+                        double *P, double *p_interatomic_distance,
+                        double *p_lattice_constant, size_t *output_indices) {
+	const ptm::refdata_t *ref = res->ref_struct;
 	if (ref == NULL)
 		return;
 
 	*p_type = ref->type;
-	if (p_alloy_type != NULL && unpermuted_numbers != NULL)
+	if (p_alloy_type != NULL)
 		*p_alloy_type = ptm::find_alloy_type(ref, res->mapping, numbers);
 
-	int bi = rotate_into_fundamental_zone(ref->type, res->q);
 	int8_t temp[PTM_MAX_POINTS];
-	for (int i=0;i<ref->num_nbrs+1;i++)
-		temp[ref->mapping[bi][i]] = res->mapping[i];
-
-	memcpy(res->mapping, temp, (ref->num_nbrs+1) * sizeof(int8_t));
-
-	if (F != NULL && F_res != NULL)
+	memset(temp, -1, PTM_MAX_POINTS * sizeof(int8_t));
+	int bi = rotate_into_fundamental_zone(ref->type,
+	                                      output_conventional_orientation, res->q);
+	//todo: return if bi == -1
+	if (bi != -1)
 	{
+		if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
+		{
+			for (int i = 0; i < ref->num_nbrs + 1; i++)
+				temp[ref->mapping_conventional[bi][i]] = res->mapping[i];
+		}
+		else
+		{
+			for (int i = 0; i < ref->num_nbrs + 1; i++)
+				temp[ref->mapping[bi][i]] = res->mapping[i];
+		}
+	}
+
+	memcpy(res->mapping, temp, (ref->num_nbrs + 1) * sizeof(int8_t));
+
+	if (F != NULL && F_res != NULL) {
 		double scaled_points[PTM_MAX_INPUT_POINTS][3];
 
 		ptm::subtract_barycentre(ref->num_nbrs + 1, points, scaled_points);
-		for (int i = 0;i<ref->num_nbrs + 1;i++)
-		{
+		for (int i = 0; i < ref->num_nbrs + 1; i++) {
 			scaled_points[i][0] *= res->scale;
 			scaled_points[i][1] *= res->scale;
 			scaled_points[i][2] *= res->scale;
 		}
-		ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref->points, res->mapping, scaled_points, ref->penrose, F, F_res);
+
+		const double (*ref_template)[3] = ref->points;
+		const double (*ref_penrose)[3] = ref->penrose;
+		if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
+		{
+			if (ref->template_indices[bi] == 1)
+			{
+				ref_template = ref->points_alt1;
+				ref_penrose = ref->penrose_alt1;
+			}
+			else if (ref->template_indices[bi] == 2)
+			{
+				ref_template = ref->points_alt2;
+				ref_penrose = ref->penrose_alt2;
+			}
+			else if (ref->template_indices[bi] == 3)
+			{
+				ref_template = ref->points_alt3;
+				ref_penrose = ref->penrose_alt3;
+			}
+		}
+
+		ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref_template,
+		                                    res->mapping, scaled_points, ref_penrose,
+		                                    F, F_res);
+		if (ref->type == PTM_MATCH_GRAPHENE) // hack for pseudo-2d structures
+			F[8] = 1;
 
 		if (P != NULL && U != NULL)
 			ptm::polar_decomposition_3x3(F, false, U, P);
 	}
 
-	if (mapping != NULL)
-		for (int i=0;i<ref->num_nbrs + 1;i++)
-			mapping[i] = ordering[res->mapping[i]];
+	if (output_indices != NULL)
+		for (int i = 0; i < ref->num_nbrs + 1; i++)
+			output_indices[i] = ordering[res->mapping[i]];
 
-	double interatomic_distance = calculate_interatomic_distance(ref->type, res->scale);
-	double lattice_constant = calculate_lattice_constant(ref->type, interatomic_distance);
+	double interatomic_distance =
+	    calculate_interatomic_distance(ref->type, res->scale);
+	double lattice_constant =
+	    calculate_lattice_constant(ref->type, interatomic_distance);
 
 	if (p_interatomic_distance != NULL)
 		*p_interatomic_distance = interatomic_distance;
@@ -132,67 +187,73 @@ static void output_data(ptm::result_t* res, int num_points, int32_t* unpermuted_
 	memcpy(q, res->q, 4 * sizeof(double));
 }
 
-
 extern bool ptm_initialized;
 
-int ptm_index(	ptm_local_handle_t local_handle, int32_t flags,
-		int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers, bool topological_ordering,
-		int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res,
-		double* U, double* P, int8_t* mapping, double* p_interatomic_distance, double* p_lattice_constant)
-{
+int ptm_index(ptm_local_handle_t local_handle, size_t atom_index,
+              int(get_neighbours)(void *vdata, size_t central_index, size_t atom_index, int num,
+                                  size_t *nbr_indices, int32_t *numbers,
+                                  double (*nbr_pos)[3]),
+              void *nbrlist, int32_t flags,
+              bool output_conventional_orientation, int32_t *p_type,
+              int32_t *p_alloy_type, double *p_scale, double *p_rmsd, double *q,
+              double *F, double *F_res, double *U, double *P,
+              double *p_interatomic_distance, double *p_lattice_constant,
+              size_t *output_indices) {
 	assert(ptm_initialized);
-	assert(num_points <= PTM_MAX_INPUT_POINTS);
-
-	if (flags & PTM_CHECK_SC)
-		assert(num_points >= PTM_NUM_POINTS_SC);
-
-	if (flags & PTM_CHECK_BCC)
-		assert(num_points >= PTM_NUM_POINTS_BCC);
-
-	if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
-		assert(num_points >= PTM_NUM_POINTS_FCC);
-
-	if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX))
-		assert(num_points >= PTM_NUM_POINTS_DCUB);
 
 	int ret = 0;
 	ptm::result_t res;
 	res.ref_struct = NULL;
 	res.rmsd = INFINITY;
 
-	int8_t ordering[PTM_MAX_INPUT_POINTS];
-	double points[PTM_MAX_POINTS][3];
-	int32_t numbers[PTM_MAX_POINTS];
+	size_t ordering[PTM_MAX_INPUT_POINTS];
+	int32_t numbers[PTM_MAX_INPUT_POINTS];
+	double points[PTM_MAX_INPUT_POINTS][3];
 
-	int8_t dordering[PTM_MAX_INPUT_POINTS];
-	double dpoints[PTM_MAX_POINTS][3];
-	int32_t dnumbers[PTM_MAX_POINTS];
+	size_t dordering[PTM_MAX_INPUT_POINTS];
+	int32_t dnumbers[PTM_MAX_INPUT_POINTS];
+	double dpoints[PTM_MAX_INPUT_POINTS][3];
+
+	size_t gordering[PTM_MAX_INPUT_POINTS];
+	int32_t gnumbers[PTM_MAX_INPUT_POINTS];
+	double gpoints[PTM_MAX_INPUT_POINTS][3];
 
 	ptm::convexhull_t ch;
 	double ch_points[PTM_MAX_INPUT_POINTS][3];
+	int num_lpoints = 0;
 
-	if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC))
-	{
-		int num_lpoints = std::min(std::min(PTM_MAX_POINTS, 20), num_points);
-		order_points(local_handle, num_lpoints, unpermuted_points, unpermuted_numbers, topological_ordering, ordering, points, numbers);
-		ptm::normalize_vertices(num_lpoints, points, ch_points);
-		ch.ok = false;
-
-		if (flags & PTM_CHECK_SC)
-			ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res);
-
+	if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO |
+	             PTM_CHECK_BCC)) {
+		int min_points = PTM_NUM_POINTS_SC;
 		if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
-			ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res);
-
+			min_points = PTM_NUM_POINTS_FCC;
 		if (flags & PTM_CHECK_BCC)
-			ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res);
+			min_points = PTM_NUM_POINTS_BCC;
+
+		num_lpoints = ptm::calculate_neighbour_ordering(
+		    local_handle, atom_index, min_points, get_neighbours, nbrlist, false,
+		    ordering, points, numbers);
+		if (num_lpoints >= min_points) {
+			ptm::normalize_vertices(num_lpoints, points, ch_points);
+			ch.ok = false;
+
+			if (flags & PTM_CHECK_SC)
+				ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res);
+
+			if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
+				ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res);
+
+			if (flags & PTM_CHECK_BCC)
+				ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res);
+		}
 	}
 
-	if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX))
-	{
-		ret = ptm::calculate_diamond_neighbour_ordering(num_points, unpermuted_points, unpermuted_numbers, dordering, dpoints, dnumbers);
-		if (ret == 0)
-		{
+	if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) {
+		const int num_inner = 4, num_outer = 3, max_snbrs = 12;
+		ret = ptm::calculate_two_shell_neighbour_ordering(
+		    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
+		    num_outer, max_snbrs, false, dordering, dpoints, dnumbers);
+		if (ret == 0) {
 			ptm::normalize_vertices(PTM_NUM_NBRS_DCUB + 1, dpoints, ch_points);
 			ch.ok = false;
 
@@ -200,19 +261,42 @@ int ptm_index(	ptm_local_handle_t local_handle, int32_t flags,
 		}
 	}
 
-	if (res.ref_struct != NULL && (res.ref_struct->type == PTM_MATCH_DCUB || res.ref_struct->type == PTM_MATCH_DHEX))
-	{
-		output_data(	&res, num_points, unpermuted_numbers, dpoints, dnumbers, dordering,
-				p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res,
-				U, P, mapping, p_interatomic_distance, p_lattice_constant);
+	if (flags & PTM_CHECK_GRAPHENE) {
+		const int num_inner = 3, num_outer = 2, max_snbrs = 12;
+		ret = ptm::calculate_two_shell_neighbour_ordering(
+		    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
+		    num_outer, max_snbrs, true, gordering, gpoints, gnumbers);
+		if (ret == 0) {
+			ret = match_graphene(gpoints, &res);
+		}
 	}
-	else
-	{
-		output_data(	&res, num_points, unpermuted_numbers, points, numbers, ordering,
-				p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res,
-				U, P, mapping, p_interatomic_distance, p_lattice_constant);
+
+	*p_type = PTM_MATCH_NONE;
+	if (p_alloy_type != NULL)
+		*p_alloy_type = PTM_ALLOY_NONE;
+
+	if (output_indices != NULL)
+		memset(output_indices, -1, PTM_MAX_INPUT_POINTS * sizeof(size_t));
+
+	if (res.ref_struct == NULL)
+		return PTM_NO_ERROR;
+
+	if (res.ref_struct->type == PTM_MATCH_DCUB ||
+	    res.ref_struct->type == PTM_MATCH_DHEX) {
+		output_data(&res, dpoints, dnumbers, dordering,
+		            output_conventional_orientation, p_type, p_alloy_type, p_scale,
+		            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
+		            p_lattice_constant, output_indices);
+	} else if (res.ref_struct->type == PTM_MATCH_GRAPHENE) {
+		output_data(&res, gpoints, gnumbers, gordering,
+		            output_conventional_orientation, p_type, p_alloy_type, p_scale,
+		            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
+		            p_lattice_constant, output_indices);
+	} else {
+		output_data(&res, points, numbers, ordering, output_conventional_orientation,
+		            p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, U, P,
+		            p_interatomic_distance, p_lattice_constant, output_indices);
 	}
 
 	return PTM_NO_ERROR;
 }
-
diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp
index 3a0ed5e466..73a0f16d72 100644
--- a/src/USER-PTM/ptm_initialize_data.cpp
+++ b/src/USER-PTM/ptm_initialize_data.cpp
@@ -1,6 +1,15 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include <cstdio>
 #include <cstdlib>
-#include <cstring>
+#include <string.h>
 #include <cmath>
 #include <cfloat>
 #include <cassert>
diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h
index 5374fbf7d0..47b7aa4f20 100644
--- a/src/USER-PTM/ptm_initialize_data.h
+++ b/src/USER-PTM/ptm_initialize_data.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_INITIALIZE_DATA_H
 #define PTM_INITIALIZE_DATA_H
 
@@ -9,6 +18,7 @@
 #include "ptm_neighbour_ordering.h"
 #include "ptm_canonical_coloured.h"
 #include "ptm_convex_hull_incremental.h"
+#include "ptm_alt_templates.h"
 
 
 namespace ptm {
@@ -20,23 +30,181 @@ typedef struct
 	int num_facets;
 	int max_degree;
 	int num_graphs;
-	int num_mappings;
 	graph_t* graphs;
 	const double (*points)[3];
+	const double (*points_alt1)[3];
+	const double (*points_alt2)[3];
+	const double (*points_alt3)[3];
 	const double (*penrose)[3];
+	const double (*penrose_alt1)[3];
+	const double (*penrose_alt2)[3];
+	const double (*penrose_alt3)[3];
+	int num_mappings;
 	const int8_t (*mapping)[PTM_MAX_POINTS];
+	const int8_t (*mapping_conventional)[PTM_MAX_POINTS];
+	const int8_t *template_indices;
 } refdata_t;
 
 
-//refdata_t structure_sc =  { .type = PTM_MATCH_SC,  .num_nbrs =  6, .num_facets =  8, .max_degree = 4, .num_graphs = NUM_SC_GRAPHS,  .graphs = graphs_sc,  .points = ptm_template_sc,  .penrose = penrose_sc , .mapping = mapping_sc };
-const refdata_t structure_sc =   { PTM_MATCH_SC,    6,  8, 4, NUM_SC_GRAPHS,   NUM_CUBIC_MAPPINGS, graphs_sc,   ptm_template_sc,   penrose_sc,   mapping_sc   };
-const refdata_t structure_fcc =  { PTM_MATCH_FCC,  12, 20, 6, NUM_FCC_GRAPHS,  NUM_CUBIC_MAPPINGS, graphs_fcc,  ptm_template_fcc,  penrose_fcc,  mapping_fcc  };
-const refdata_t structure_hcp =  { PTM_MATCH_HCP,  12, 20, 6, NUM_HCP_GRAPHS,  NUM_HEX_MAPPINGS,   graphs_hcp,  ptm_template_hcp,  penrose_hcp,  mapping_hcp  };
-const refdata_t structure_ico =  { PTM_MATCH_ICO,  12, 20, 6, NUM_ICO_GRAPHS,  NUM_ICO_MAPPINGS,   graphs_ico,  ptm_template_ico,  penrose_ico,  mapping_ico  };
-const refdata_t structure_bcc =  { PTM_MATCH_BCC,  14, 24, 8, NUM_BCC_GRAPHS,  NUM_CUBIC_MAPPINGS, graphs_bcc,  ptm_template_bcc,  penrose_bcc,  mapping_bcc  };
-const refdata_t structure_dcub = { PTM_MATCH_DCUB, 16, 28, 8, NUM_DCUB_GRAPHS, NUM_DCUB_MAPPINGS,  graphs_dcub, ptm_template_dcub, penrose_dcub, mapping_dcub };
-const refdata_t structure_dhex = { PTM_MATCH_DHEX, 16, 28, 8, NUM_DHEX_GRAPHS, NUM_DHEX_MAPPINGS,  graphs_dhex, ptm_template_dhex, penrose_dhex, mapping_dhex };
+const refdata_t structure_sc = {	PTM_MATCH_SC,			//.type
+					6,				//.num_nbrs
+					8,				//.num_facets
+					4,				//.max_degree
+					NUM_SC_GRAPHS,			//.num_graphs
+					graphs_sc,			//.graphs
+					ptm_template_sc,		//.points
+					NULL,				//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_sc,			//.penrose
+					NULL,				//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_CUBIC_MAPPINGS,		//.num_mappings
+					mapping_sc,			//.mapping
+					NULL,				//.mapping_conventional
+					NULL,				//.template_indices
+				};
 
+const refdata_t structure_fcc = {	PTM_MATCH_FCC,			//.type
+					12,				//.num_nbrs
+					20,				//.num_facets
+					6,				//.max_degree
+					NUM_FCC_GRAPHS,			//.num_graphs
+					graphs_fcc,			//.graphs
+					ptm_template_fcc,		//.points
+					NULL,				//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_fcc,			//.penrose
+					NULL,				//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_CUBIC_MAPPINGS,		//.num_mappings
+					mapping_fcc,			//.mapping
+					NULL,				//.mapping_conventional
+					NULL,				//.template_indices
+				};
+
+const refdata_t structure_hcp = {	PTM_MATCH_HCP,			//.type
+					12,				//.num_nbrs
+					20,				//.num_facets
+					6,				//.max_degree
+					NUM_HCP_GRAPHS,			//.num_graphs
+					graphs_hcp,			//.graphs
+					ptm_template_hcp,		//.points
+					ptm_template_hcp_alt1,		//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_hcp,			//.penrose
+					penrose_hcp_alt1,		//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_HEX_MAPPINGS,		//.num_mappings
+					mapping_hcp,			//.mapping
+					mapping_hcp_conventional,	//.mapping_conventional
+					template_indices_hcp,		//.template_indices
+				};
+
+const refdata_t structure_ico = {	PTM_MATCH_ICO,			//.type
+					12,				//.num_nbrs
+					20,				//.num_facets
+					6,				//.max_degree
+					NUM_ICO_GRAPHS,			//.num_graphs
+					graphs_ico,			//.graphs
+					ptm_template_ico,		//.points
+					NULL,				//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_ico,			//.penrose
+					NULL,				//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_ICO_MAPPINGS,		//.num_mappings
+					mapping_ico,			//.mapping
+					NULL,				//.mapping_conventional
+					NULL,				//.template_indices
+				};
+
+const refdata_t structure_bcc = {	PTM_MATCH_BCC,			//.type
+					14,				//.num_nbrs
+					24,				//.num_facets
+					8,				//.max_degree
+					NUM_BCC_GRAPHS,			//.num_graphs
+					graphs_bcc,			//.graphs
+					ptm_template_bcc,		//.points
+					NULL,				//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_bcc,			//.penrose
+					NULL,				//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_CUBIC_MAPPINGS,		//.num_mappings
+					mapping_bcc,			//.mapping
+					NULL,				//.mapping_conventional
+					NULL,				//.template_indices
+				};
+
+const refdata_t structure_dcub = {	PTM_MATCH_DCUB,			//.type
+					16,				//.num_nbrs
+					28,				//.num_facets
+					8,				//.max_degree
+					NUM_DCUB_GRAPHS,		//.num_graphs
+					graphs_dcub,			//.graphs
+					ptm_template_dcub,		//.points
+					ptm_template_dcub_alt1,		//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_dcub,			//.penrose
+					penrose_dcub_alt1,		//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					NUM_DCUB_MAPPINGS,		//.num_mappings
+					mapping_dcub,			//.mapping
+					mapping_dcub_conventional,	//.mapping_conventional
+					template_indices_dcub,		//.template_indices
+				};
+
+const refdata_t structure_dhex = {	PTM_MATCH_DHEX,			//.type
+					16,				//.num_nbrs
+					28,				//.num_facets
+					8,				//.max_degree
+					NUM_DHEX_GRAPHS,		//.num_graphs
+					graphs_dhex,			//.graphs
+					ptm_template_dhex,		//.points
+					ptm_template_dhex_alt1,		//.points_alt1
+					ptm_template_dhex_alt2,		//.points_alt2
+					ptm_template_dhex_alt3,		//.points_alt3
+					penrose_dhex,			//.penrose
+					penrose_dhex_alt1,		//.penrose_alt1
+					penrose_dhex_alt2,		//.penrose_alt2
+					penrose_dhex_alt3,		//.penrose_alt3
+					NUM_DHEX_MAPPINGS,		//.num_mappings
+					mapping_dhex,			//.mapping
+					mapping_dhex_conventional,	//.mapping_conventional
+					template_indices_dhex,		//.template_indices
+				};
+
+const refdata_t structure_graphene = {	PTM_MATCH_GRAPHENE,		//.type
+					9,				//.num_nbrs
+					-1,				//.num_facets
+					-1,				//.max_degree
+					-1,				//.num_graphs
+					NULL,				//.graphs
+					ptm_template_graphene,		//.points
+					ptm_template_graphene_alt1,	//.points_alt1
+					NULL,				//.points_alt2
+					NULL,				//.points_alt3
+					penrose_graphene,		//.penrose
+					penrose_graphene_alt1,		//.penrose_alt1
+					NULL,				//.penrose_alt2
+					NULL,				//.penrose_alt3
+					-1,				//.num_mappings
+					mapping_graphene,		//.mapping
+					mapping_graphene_conventional,	//.mapping_conventional
+					template_indices_graphene,	//.template_indices
+				};
 }
 
 #ifdef __cplusplus
diff --git a/src/USER-PTM/ptm_neighbour_ordering.cpp b/src/USER-PTM/ptm_neighbour_ordering.cpp
index d5948b9dc6..621ef2565f 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.cpp
+++ b/src/USER-PTM/ptm_neighbour_ordering.cpp
@@ -1,11 +1,24 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+//todo: normalize vertices
+
 #include <cstdlib>
 #include <cmath>
 #include <cstring>
 #include <cassert>
 #include <algorithm>
+#include <set>
 #include "ptm_constants.h"
 #include "ptm_voronoi_cell.h"
 #include "ptm_neighbour_ordering.h"
+#include "ptm_normalize_vertices.h"
 
 
 namespace ptm {
@@ -15,8 +28,20 @@ typedef struct
 	double area;
 	double dist;
 	int index;
+	int inner;
+	int32_t number;
+	double offset[3];
 } sorthelper_t;
 
+typedef struct
+{
+	size_t index;
+	int32_t number;
+	double area;
+	double offset[3];
+
+} solidnbr_t;
+
 static bool sorthelper_compare(sorthelper_t const& a, sorthelper_t const& b)
 {
 	if (a.area > b.area)
@@ -31,10 +56,37 @@ static bool sorthelper_compare(sorthelper_t const& a, sorthelper_t const& b)
 	return false;
 }
 
-//todo: change voronoi code to return errors rather than exiting
-static int calculate_voronoi_face_areas(int num_points, const double (*_points)[3], double* normsq, double max_norm, ptm_voro::voronoicell_neighbor* v, std::vector<int>& nbr_indices, std::vector<double>& face_areas)
+static double dot_product(double* a, double* b)
 {
-	const double k = 1000 * max_norm;	//todo: reduce this constant
+	return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
+}
+
+static void cross_product(double* a, double* b, double* c)
+{
+	c[0] = a[1] * b[2] - a[2] * b[1];
+	c[1] = a[2] * b[0] - a[0] * b[2];
+	c[2] = a[0] * b[1] - a[1] * b[0];
+}
+
+static double calculate_solid_angle(double* R1, double* R2, double* R3)	//norms of R1-R3 must be 1
+{
+	double R2R3[3];
+	cross_product(R2, R3, R2R3);
+	double numerator = dot_product(R1, R2R3);
+
+	double r1r2 = dot_product(R1, R2);
+	double r2r3 = dot_product(R2, R3);
+	double r3r1 = dot_product(R3, R1);
+
+	double denominator = 1 + r1r2 + r3r1 + r2r3;
+	return fabs(2 * atan2(numerator, denominator));
+}
+
+//todo: change voronoi code to return errors rather than exiting
+static int calculate_voronoi_face_areas(int num_points, const double (*_points)[3], double* normsq, double max_norm, ptm_voro::voronoicell_neighbor* v, bool calc_solid_angles,
+						std::vector<int>& nbr_indices, std::vector<double>& face_areas)
+{
+	const double k = 10 * max_norm;
 	v->init(-k,k,-k,k,-k,k);
 
 	for (int i=1;i<num_points;i++)
@@ -46,11 +98,84 @@ static int calculate_voronoi_face_areas(int num_points, const double (*_points)[
 	}
 
 	v->neighbors(nbr_indices);
-	v->face_areas(face_areas);
-	return 0;
+
+//v->face_areas(face_areas);
+	if (!calc_solid_angles)
+	{
+		v->face_areas(face_areas);
+		return 0;
+	}
+	else
+	{
+		std::vector<int> face_vertices;
+		std::vector<double> vertices;
+
+		v->face_vertices(face_vertices);
+		v->vertices(0, 0, 0, vertices);
+
+		size_t num_vertices = vertices.size() / 3;
+		for (size_t i=0;i<num_vertices;i++)
+		{
+			double x = vertices[i * 3 + 0];
+			double y = vertices[i * 3 + 1];
+			double z = vertices[i * 3 + 2];
+
+			double s = sqrt(x*x + y*y + z*z);
+			vertices[i * 3 + 0] /= s;
+			vertices[i * 3 + 1] /= s;
+			vertices[i * 3 + 2] /= s;
+		}
+
+		int num_faces = v->number_of_faces();
+
+#ifdef DEBUG
+		printf("number of voronoi faces: %d\n", num_faces);
+#endif
+
+//std::vector<double> solids(face_areas.size()+1);
+
+		size_t c = 0;
+		for (int current_face=0;current_face<num_faces;current_face++)
+		{
+			int num = face_vertices[c++];
+
+			int point_index = nbr_indices[current_face];
+			if (point_index > 0)
+			{
+				double solid_angle = 0;
+				int u = face_vertices[c];
+				int v = face_vertices[c+1];
+				for (int i=2;i<num;i++)
+				{
+					int w = face_vertices[c+i];
+					double omega = calculate_solid_angle(&vertices[u*3], &vertices[v*3], &vertices[w*3]);
+					solid_angle += omega;
+
+					v = w;
+				}
+
+				face_areas[current_face] = solid_angle;
+//solids[current_face] = solid_angle;
+				//face_areas[point_index] = solid_angle;
+			}
+
+			c += num;
+		}
+
+#ifdef DEBUG
+printf("\n");
+for (int i=0;i<solids.size();i++)
+{
+	printf("%d\t%f\t%f\n", i, solids[i], face_areas[i]);
+}
+#endif
+
+		assert(c == face_vertices.size());
+		return 0;
+	}
 }
 
-int calculate_neighbour_ordering(void* _voronoi_handle, int num_points, const double (*_points)[3], int8_t* ordering)
+static int _calculate_neighbour_ordering(void* _voronoi_handle, int num_points, double (*_points)[3], bool calc_solid_angles, sorthelper_t* data)
 {
 	assert(num_points <= PTM_MAX_INPUT_POINTS);
 
@@ -59,7 +184,8 @@ int calculate_neighbour_ordering(void* _voronoi_handle, int num_points, const do
 	double max_norm = 0;
 	double points[PTM_MAX_INPUT_POINTS][3];
 	double normsq[PTM_MAX_INPUT_POINTS];
-	for (int i = 0;i<num_points;i++)
+
+	for (int i=0;i<num_points;i++)
 	{
 		double x = _points[i][0] - _points[0][0];
 		double y = _points[i][1] - _points[0][1];
@@ -70,16 +196,13 @@ int calculate_neighbour_ordering(void* _voronoi_handle, int num_points, const do
 
 		normsq[i] = x*x + y*y + z*z;
 		max_norm = std::max(max_norm, normsq[i]);
-#ifdef DEBUG
-		printf("point %d: %f\t%f\t%f\t%f\n", i, x, y, z, x*x + y*y + z*z);
-#endif
 	}
 
 	max_norm = sqrt(max_norm);
 
 	std::vector<int> nbr_indices(num_points + 6);
 	std::vector<double> face_areas(num_points + 6);
-	int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, nbr_indices, face_areas);
+	int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, calc_solid_angles, nbr_indices, face_areas);
 	if (ret != 0)
 		return ret;
 
@@ -93,24 +216,61 @@ int calculate_neighbour_ordering(void* _voronoi_handle, int num_points, const do
 			areas[index] = face_areas[i];
 	}
 
-	sorthelper_t data[PTM_MAX_INPUT_POINTS];
 	for (int i=0;i<num_points;i++)
 	{
 		assert(areas[i] == areas[i]);
 		data[i].area = areas[i];
 		data[i].dist = normsq[i];
 		data[i].index = i;
+		memcpy(data[i].offset, points[i], 3 * sizeof(double));
 	}
 
 	std::sort(data, data + num_points, &sorthelper_compare);
+	return ret;
+}
 
-#ifdef DEBUG
-	for (int i=0;i<num_points;i++)
-		printf("%d %f\n", data[i].index, data[i].area);
-#endif
+int calculate_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
+					double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
+					size_t* indices, double (*points)[3], int32_t* numbers)
+{
+	size_t nbr_indices[PTM_MAX_INPUT_POINTS];
+	int32_t nbr_numbers[PTM_MAX_INPUT_POINTS];
+	double nbr_pos[PTM_MAX_INPUT_POINTS][3];
+	int num_points = get_neighbours(nbrlist, atom_index, atom_index, PTM_MAX_INPUT_POINTS, nbr_indices, nbr_numbers, nbr_pos);
+	if (num_points < min_points)
+		return -1;
+
+	sorthelper_t data[PTM_MAX_INPUT_POINTS];
+	int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, nbr_pos, calc_solid_angles, data);
+	if (ret != 0)
+		return ret;
 
 	for (int i=0;i<num_points;i++)
-		ordering[i] = data[i].index;
+	{
+		int index = data[i].index;
+		indices[i] = nbr_indices[index];
+		numbers[i] = nbr_numbers[index];
+		memcpy(&points[i], nbr_pos[index], 3 * sizeof(double));
+	}
+
+	return num_points;
+}
+
+static int find_diamond_neighbours(void* _voronoi_handle, int num_points, double (*_points)[3], size_t* nbr_indices, int32_t* nbr_numbers, int num_solid_nbrs, bool calc_solid_angles, solidnbr_t* nbrlist)
+{
+	sorthelper_t data[PTM_MAX_INPUT_POINTS];
+	int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, _points, calc_solid_angles, data);
+	if (ret != 0)
+		return ret;
+
+	int n = std::min(num_solid_nbrs, num_points - 1);
+	for (int i=0;i<n;i++)
+	{
+		nbrlist[i].index = nbr_indices[data[i+1].index];
+		nbrlist[i].area = data[i+1].area;
+		nbrlist[i].number = nbr_numbers[data[i+1].index];
+		memcpy(nbrlist[i].offset, data[i+1].offset, 3 * sizeof(double));
+	}
 
 	return ret;
 }
@@ -127,78 +287,112 @@ void voronoi_uninitialize_local(void* _ptr)
 	delete ptr;
 }
 
+#define MAX_INNER 4
+#define MAX_SNBRS 12
 
-typedef struct
+int calculate_two_shell_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+						int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
+						size_t* nbr_indices, double (*points)[3], int32_t* numbers)
 {
-	double dist;
-	int p;
-	int index;
-} diamond_t;
+	assert(num_inner <= MAX_INNER);
 
-static bool diamond_compare(diamond_t const& a, diamond_t const& b)
-{
-	return a.dist < b.dist;
-}
+	size_t central_nbr_indices[MAX_SNBRS + 1];
+	int32_t central_nbr_numbers[MAX_SNBRS + 1];
+	double central_nbr_pos[MAX_SNBRS + 1][3];
+	int num_points = get_neighbours(nbrlist, atom_index, atom_index, max_snbrs + 1, central_nbr_indices, central_nbr_numbers, central_nbr_pos);
+	if (num_points < num_inner + 1)
+		return -1;
 
-int calculate_diamond_neighbour_ordering(	int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers,
-						int8_t* ordering, double (*points)[3], int32_t* numbers)
-{
-	assert(num_points <= PTM_MAX_INPUT_POINTS);
+	solidnbr_t central_solid[MAX_SNBRS];
+	int ret = find_diamond_neighbours(_voronoi_handle, num_points, central_nbr_pos, central_nbr_indices, central_nbr_numbers, max_snbrs, calc_solid_angles, central_solid);
+	if (ret != 0)
+		return ret;
 
-	diamond_t data[4 * (PTM_MAX_INPUT_POINTS - 5)];
-	int index = 0;
-	for (int i=5;i<num_points;i++)
+
+	sorthelper_t data[MAX_INNER * 6];
+	nbr_indices[0] = atom_index;
+	numbers[0] = central_nbr_numbers[0];
+	memset(&points[0], 0, 3 * sizeof(double));
+
+	std::set<size_t> claimed;
+	claimed.insert(atom_index);
+	for (int i=0;i<num_inner;i++)
 	{
-		for (int j=1;j<5;j++)
+		nbr_indices[i+1] = central_solid[i].index;
+		numbers[i+1] = central_solid[i].number;
+		memcpy(&points[i+1], central_solid[i].offset, 3 * sizeof(double));
+
+		claimed.insert(central_solid[i].index);
+	}
+
+	int index = 0;
+	for (int i=0;i<num_inner;i++)
+	{
+		size_t inner_index = central_solid[i].index;
+
+		//----------------------------------------------
+		size_t inner_nbr_indices[MAX_SNBRS + 1];
+		int32_t inner_nbr_numbers[MAX_SNBRS + 1];
+		double inner_nbr_pos[MAX_SNBRS + 1][3];
+		int num_points = get_neighbours(nbrlist, atom_index, inner_index, max_snbrs + 1, inner_nbr_indices, inner_nbr_numbers, inner_nbr_pos);
+		if (num_points < num_inner + 1)
+			return -1;
+
+		solidnbr_t inner_solid[MAX_SNBRS];
+		ret = find_diamond_neighbours(_voronoi_handle, num_points, inner_nbr_pos, inner_nbr_indices, inner_nbr_numbers, max_snbrs, calc_solid_angles, inner_solid);
+		if (ret != 0)
+			return ret;
+		//----------------------------------------------
+
+		int n = std::min(6, num_points);
+		for (int j=0;j<n;j++)
 		{
-			double dx = unpermuted_points[i][0] - unpermuted_points[j][0];
-			double dy = unpermuted_points[i][1] - unpermuted_points[j][1];
-			double dz = unpermuted_points[i][2] - unpermuted_points[j][2];
+			bool already_claimed = claimed.find(inner_solid[j].index) != claimed.end();
+			if (already_claimed)
+				continue;
 
-			double d = dx*dx + dy*dy + dz*dz;
+			data[index].inner = i;
+			data[index].index = inner_solid[j].index;
+			data[index].area = inner_solid[j].area;
+			data[index].dist = 0;
+			data[index].number = inner_solid[j].number;
+
+			memcpy(data[index].offset, inner_solid[j].offset, 3 * sizeof(double));
+			for (int k=0;k<3;k++)
+				data[index].offset[k] += central_solid[i].offset[k];
 
-			data[index].p = j - 1;
-			data[index].index = i;
-			data[index].dist = d;
 			index++;
 		}
 	}
+
 	int n = index;
-
-	std::sort(data, data + n, &diamond_compare);
-
-	for (index=0;index<5;index++)
-		ordering[index] = index;
+	std::sort(data, data + n, &sorthelper_compare);
 
 	int num_found = 0;
-	bool hit[PTM_MAX_INPUT_POINTS] = {0};
-	int counts[4] = {0};
+	int counts[MAX_INNER] = {0};
 	for (int i=0;i<n;i++)
 	{
-		int p = data[i].p;
-		int q = data[i].index;
-		if (hit[q] || counts[p] >= 3)
+		int inner = data[i].inner;
+		int nbr_atom_index = data[i].index;
+
+		bool already_claimed = claimed.find(nbr_atom_index) != claimed.end();
+		if (counts[inner] >= num_outer || already_claimed)
 			continue;
 
-		ordering[1 + 4 + 3 * p + counts[p]] = q;
-		counts[p]++;
-		index++;
+		nbr_indices[1 + num_inner + num_outer * inner + counts[inner]] = nbr_atom_index;
+		numbers[1 + num_inner + num_outer * inner + counts[inner]] = data[i].number;
+		memcpy(points[1 + num_inner + num_outer * inner + counts[inner]], &data[i].offset, 3 * sizeof(double));
+		claimed.insert(nbr_atom_index);
+
+		counts[inner]++;
 		num_found++;
-		if (num_found >= 12)
+		if (num_found >= num_inner * num_outer)
 			break;
 	}
 
-	if (num_found != 12)
+	if (num_found != num_inner * num_outer)
 		return -1;
 
-	for (int i=0;i<PTM_NUM_NBRS_DCUB+1;i++)
-	{
-		memcpy(points[i], &unpermuted_points[ordering[i]], 3 * sizeof(double));
-
-		if (unpermuted_numbers != NULL)
-			numbers[i] = unpermuted_numbers[ordering[i]];
-	}
-
 	return 0;
 }
 
diff --git a/src/USER-PTM/ptm_neighbour_ordering.h b/src/USER-PTM/ptm_neighbour_ordering.h
index 78bf4d533b..038d6c400b 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.h
+++ b/src/USER-PTM/ptm_neighbour_ordering.h
@@ -1,14 +1,26 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_NEIGHBOUR_ORDERING_H
 #define PTM_NEIGHBOUR_ORDERING_H
 
-#include <inttypes.h>
+#include <cstddef>
 
 namespace ptm {
 
-int calculate_neighbour_ordering(void* voronoi_handle, int num_points, const double (*_points)[3], int8_t* ordering);
+int calculate_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
+					double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
+					size_t* nbr_indices, double (*points)[3], int32_t* numbers);
 
-int calculate_diamond_neighbour_ordering(	int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers,
-						int8_t* ordering, double (*points)[3], int32_t* numbers);
+int calculate_two_shell_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+						int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
+						size_t* nbr_indices, double (*points)[3], int32_t* numbers);
 
 void* voronoi_initialize_local();
 void voronoi_uninitialize_local(void* ptr);
diff --git a/src/USER-PTM/ptm_normalize_vertices.cpp b/src/USER-PTM/ptm_normalize_vertices.cpp
index 22e3c1e670..3d35fbce43 100644
--- a/src/USER-PTM/ptm_normalize_vertices.cpp
+++ b/src/USER-PTM/ptm_normalize_vertices.cpp
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include <cmath>
 
 namespace ptm {
diff --git a/src/USER-PTM/ptm_normalize_vertices.h b/src/USER-PTM/ptm_normalize_vertices.h
index dc93db94a3..558cd62008 100644
--- a/src/USER-PTM/ptm_normalize_vertices.h
+++ b/src/USER-PTM/ptm_normalize_vertices.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_NORMALIZE_VERTICES_H
 #define PTM_NORMALIZE_VERTICES_H
 
diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp
index d5dca957be..fa199ca656 100644
--- a/src/USER-PTM/ptm_polar.cpp
+++ b/src/USER-PTM/ptm_polar.cpp
@@ -1,5 +1,5 @@
 /*******************************************************************************
- *  -/_|:|_|_\-
+ *  -/_|:|_|_\- 
  *
  *  This code is a modification of D.L. Theobald's QCP rotation code.
  *  It has been adapted to calculate the polar decomposition of a 3x3 matrix
@@ -14,7 +14,7 @@
  *				  USA
  *
  *				  dtheobald@brandeis.edu
- *				
+ *				  
  *				  Pu Liu
  *				  Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
  *				  665 Stockton Drive
@@ -22,7 +22,7 @@
  *				  USA
  *
  *				  pliu24@its.jnj.com
- *
+ * 
  *
  *	If you use this QCP rotation calculation method in a publication, please
  *	reference:
@@ -33,7 +33,7 @@
  *	  Acta Crystallographica A 61(4):478-480.
  *
  *	  Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009)
- *	  "Fast determination of the optimal rotational matrix for macromolecular
+ *	  "Fast determination of the optimal rotational matrix for macromolecular 
  *	  superpositions."
  *	  Journal of Computational Chemistry 31(7):1561-1563.
  *
@@ -63,7 +63,7 @@
  *  DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
  *  THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
  *  (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
- *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
  *
  *  Source:		 started anew.
  *
@@ -82,14 +82,13 @@
  *
  *      2016/05/29        QCP method adapted for polar decomposition of a 3x3 matrix,
  *			  for use in Polyhedral Template Matching.
- *
+ *  
  ******************************************************************************/
 
 #include <cmath>
 #include <algorithm>
-#include <cstring>
+#include <string.h>
 #include "ptm_quat.h"
-#include "ptm_polar.h"
 
 
 namespace ptm {
@@ -327,7 +326,7 @@ void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coord
 
 		A[6] += z1 * x2;
 		A[7] += z1 * y2;
-		A[8] += z1 * z2;
+		A[8] += z1 * z2;  
 	}
 }
 
diff --git a/src/USER-PTM/ptm_polar.h b/src/USER-PTM/ptm_polar.h
index e1980f974a..e03963048b 100644
--- a/src/USER-PTM/ptm_polar.h
+++ b/src/USER-PTM/ptm_polar.h
@@ -1,9 +1,17 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_POLAR_H
 #define PTM_POLAR_H
 
 #include <stdint.h>
 #include <stdbool.h>
-#include <inttypes.h>
 
 namespace ptm {
 
diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp
index 0d1787984e..f5764f6bb9 100644
--- a/src/USER-PTM/ptm_quat.cpp
+++ b/src/USER-PTM/ptm_quat.cpp
@@ -1,138 +1,159 @@
-#include <cstring>
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+#include <string.h>
 #include <cmath>
 #include <cfloat>
+#include <algorithm>
 
 
 namespace ptm {
 
 #define SIGN(x) (x >= 0 ? 1 : -1)
-#define MIN(X, Y) (((X) < (Y)) ? (X) : (Y))
-#define MAX(X, Y) (((X) > (Y)) ? (X) : (Y))
 
 
-#define SQRT_2         1.4142135623730951454746218587388284504414
-#define HALF_SQRT_2    0.7071067811865474617150084668537601828575
+const double generator_cubic[24][4] = {
+	{          1,          0,          0,          0 },
+	{  sqrt(2)/2,  sqrt(2)/2,          0,          0 },
+	{  sqrt(2)/2,          0,  sqrt(2)/2,          0 },
+	{  sqrt(2)/2,          0,          0,  sqrt(2)/2 },
+	{  sqrt(2)/2,          0,          0, -sqrt(2)/2 },
+	{  sqrt(2)/2,          0, -sqrt(2)/2,          0 },
+	{  sqrt(2)/2, -sqrt(2)/2,         -0,         -0 },
+	{        0.5,        0.5,        0.5,        0.5 },
+	{        0.5,        0.5,        0.5,       -0.5 },
+	{        0.5,        0.5,       -0.5,        0.5 },
+	{        0.5,        0.5,       -0.5,       -0.5 },
+	{        0.5,       -0.5,        0.5,        0.5 },
+	{        0.5,       -0.5,        0.5,       -0.5 },
+	{        0.5,       -0.5,       -0.5,        0.5 },
+	{        0.5,       -0.5,       -0.5,       -0.5 },
+	{          0,          1,          0,          0 },
+	{          0,  sqrt(2)/2,  sqrt(2)/2,          0 },
+	{          0,  sqrt(2)/2,          0,  sqrt(2)/2 },
+	{          0,  sqrt(2)/2,          0, -sqrt(2)/2 },
+	{          0,  sqrt(2)/2, -sqrt(2)/2,          0 },
+	{          0,          0,          1,          0 },
+	{          0,          0,  sqrt(2)/2,  sqrt(2)/2 },
+	{          0,          0,  sqrt(2)/2, -sqrt(2)/2 },
+	{          0,          0,          0,          1 },
+};
 
-#define PHI            1.6180339887498949025257388711906969547272
-#define HALF_PHI       0.8090169943749474512628694355953484773636
+const double generator_diamond_cubic[12][4] = {
+	{    1,    0,    0,    0 },
+	{  0.5,  0.5,  0.5,  0.5 },
+	{  0.5,  0.5,  0.5, -0.5 },
+	{  0.5,  0.5, -0.5,  0.5 },
+	{  0.5,  0.5, -0.5, -0.5 },
+	{  0.5, -0.5,  0.5,  0.5 },
+	{  0.5, -0.5,  0.5, -0.5 },
+	{  0.5, -0.5, -0.5,  0.5 },
+	{  0.5, -0.5, -0.5, -0.5 },
+	{    0,    1,    0,    0 },
+	{    0,    0,    1,    0 },
+	{    0,    0,    0,    1 },
+};
 
-#define INV_PHI        0.6180339887498947915034364086750429123640
-#define HALF_INV_PHI   0.3090169943749473957517182043375214561820
-
-#define SQRT_5_        2.23606797749978969640917366873127623544061835961152572427089
-#define SQRT_2_3       0.8164965809277260344600790631375275552273
-#define SQRT_1_6       0.4082482904638630172300395315687637776136
+const double generator_hcp[6][4] = {
+	{          1,          0,          0,          0 },
+	{        0.5,          0,          0,  sqrt(3)/2 },
+	{        0.5,          0,          0, -sqrt(3)/2 },
+	{          0,  sqrt(3)/2,        0.5,          0 },
+	{          0,  sqrt(3)/2,       -0.5,          0 },
+	{          0,          0,          1,          0 },
+};
 
 
-double generator_cubic[24][4] = {		{1,	0,	0,	0	},
-						{0,	1,	0,	0	},
-						{0,	0,	1,	0	},
-						{0,	0,	0,	1	},
-						{0.5,	0.5,	0.5,	0.5	},
-						{0.5,	0.5,	-0.5,	0.5	},
-						{0.5,	-0.5,	0.5,	0.5	},
-						{0.5,	-0.5,	-0.5,	0.5	},
-						{-0.5,	0.5,	0.5,	0.5	},
-						{-0.5,	0.5,	-0.5,	0.5	},
-						{-0.5,	-0.5,	0.5,	0.5	},
-						{-0.5,	-0.5,	-0.5,	0.5	},
-						{HALF_SQRT_2,	HALF_SQRT_2,	0,	0	},
-						{HALF_SQRT_2,	0,	HALF_SQRT_2,	0	},
-						{HALF_SQRT_2,	0,	0,	HALF_SQRT_2	},
-						{-HALF_SQRT_2,	HALF_SQRT_2,	0,	0	},
-						{-HALF_SQRT_2,	0,	HALF_SQRT_2,	0	},
-						{-HALF_SQRT_2,	0,	0,	HALF_SQRT_2	},
-						{0,	HALF_SQRT_2,	HALF_SQRT_2,	0	},
-						{0,	HALF_SQRT_2,	0,	HALF_SQRT_2	},
-						{0,	0,	HALF_SQRT_2,	HALF_SQRT_2	},
-						{0,	-HALF_SQRT_2,	HALF_SQRT_2,	0	},
-						{0,	-HALF_SQRT_2,	0,	HALF_SQRT_2	},
-						{0,	0,	-HALF_SQRT_2,	HALF_SQRT_2	}	};
+const double generator_hcp_conventional[12][4] = {
+	{          1,          0,          0,          0 },
+	{  sqrt(3)/2,          0,          0,        0.5 },
+	{  sqrt(3)/2,          0,          0,       -0.5 },
+	{        0.5,          0,          0,  sqrt(3)/2 },
+	{        0.5,          0,          0, -sqrt(3)/2 },
+	{          0,          1,          0,          0 },
+	{          0,  sqrt(3)/2,        0.5,          0 },
+	{          0,  sqrt(3)/2,       -0.5,          0 },
+	{          0,        0.5,  sqrt(3)/2,          0 },
+	{          0,        0.5, -sqrt(3)/2,          0 },
+	{          0,          0,          1,          0 },
+	{          0,          0,          0,          1 },
+};
 
-double generator_diamond_cubic[12][4] = {	{1,	0,	0,	0	},
-						{0,	1,	0,	0	},
-						{0,	0,	1,	0	},
-						{0,	0,	0,	1	},
-						{0.5,	0.5,	0.5,	0.5	},
-						{0.5,	0.5,	-0.5,	0.5	},
-						{0.5,	-0.5,	0.5,	0.5	},
-						{0.5,	-0.5,	-0.5,	0.5	},
-						{-0.5,	0.5,	0.5,	0.5	},
-						{-0.5,	0.5,	-0.5,	0.5	},
-						{-0.5,	-0.5,	0.5,	0.5	},
-						{-0.5,	-0.5,	-0.5,	0.5	}	};
+const double generator_diamond_hexagonal[3][4] = {
+	{          1,          0,          0,          0 },
+	{        0.5,          0,          0,  sqrt(3)/2 },
+	{        0.5,          0,          0, -sqrt(3)/2 },
+};
 
-double generator_hcp[6][4] = {			{1, 0, 0, 0},
-						{0.5, 0.5, 0.5, 0.5},
-						{0.5, -0.5, -0.5, -0.5},
-						{0, SQRT_2_3, -SQRT_1_6, -SQRT_1_6},
-						{0, SQRT_1_6, -SQRT_2_3, SQRT_1_6},
-						{0, SQRT_1_6, SQRT_1_6, -SQRT_2_3}	};
+const double generator_icosahedral[60][4] = {
+	{                        1,                        0,                        0,                        0 },
+	{            (1+sqrt(5))/4,                      0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,                      0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,                        0,   sqrt(50-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,                        0,                        0,     sqrt(5./8-sqrt(5)/8) },
+	{            (1+sqrt(5))/4,                        0,                        0,    -sqrt(5./8-sqrt(5)/8) },
+	{            (1+sqrt(5))/4,                        0,  -sqrt(50-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,                     -0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+	{            (1+sqrt(5))/4,                     -0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+	{                      0.5,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,                      0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                      0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,                        0,   sqrt(50-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                        0,  -sqrt(50-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                        0,    -sqrt((5+sqrt(5))/10),   sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                     -0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,                     -0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                     -0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+	{                      0.5,                     -0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
+	{                      0.5,           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
+	{            1/(1+sqrt(5)),            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                      0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                      0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                        0,     sqrt((5+sqrt(5))/10),   sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                        0,                        0,  sqrt(1-1/(2*sqrt(5)+6)) },
+	{            1/(1+sqrt(5)),                        0,                        0, -sqrt(1-1/(2*sqrt(5)+6)) },
+	{            1/(1+sqrt(5)),                        0,    -sqrt((5+sqrt(5))/10),  -sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                     -0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),                     -0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
+	{            1/(1+sqrt(5)),           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
+	{                        0,                        1,                        0,                        0 },
+	{                        0,            (1+sqrt(5))/4,     sqrt(5./8-sqrt(5)/8),                        0 },
+	{                        0,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(50-10*sqrt(5))/10 },
+	{                        0,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(50-10*sqrt(5))/10 },
+	{                        0,            (1+sqrt(5))/4,    -sqrt(5./8-sqrt(5)/8),                        0 },
+	{                        0,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(50-10*sqrt(5))/10 },
+	{                        0,                      0.5,   sqrt(25-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
+	{                        0,                      0.5,  -sqrt(25-10*sqrt(5))/10,    -sqrt((5+sqrt(5))/10) },
+	{                        0,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(50-10*sqrt(5))/10 },
+	{                        0,            1/(1+sqrt(5)),  sqrt(1-1/(2*sqrt(5)+6)),                        0 },
+	{                        0,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,    -sqrt((5+sqrt(5))/10) },
+	{                        0,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,     sqrt((5+sqrt(5))/10) },
+	{                        0,            1/(1+sqrt(5)), -sqrt(1-1/(2*sqrt(5)+6)),                        0 },
+	{                        0,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(50-10*sqrt(5))/10 },
+	{                        0,                        0,   sqrt(50-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
+};
 
-double generator_diamond_hexagonal[3][4] = {	{1, 0, 0, 0},
-						{0.5, 0.5, 0.5, 0.5},
-						{0.5, -0.5, -0.5, -0.5}	};
-
-double generator_icosahedral[60][4] = {		{1, 0, 0, 0},
-						{HALF_PHI, -HALF_INV_PHI, -0.5, 0},
-						{HALF_PHI, 0, -HALF_INV_PHI, -0.5},
-						{HALF_PHI, -0.5, 0, -HALF_INV_PHI},
-						{HALF_PHI, HALF_INV_PHI, -0.5, 0},
-						{HALF_PHI, 0, HALF_INV_PHI, -0.5},
-						{HALF_PHI, -0.5, 0, HALF_INV_PHI},
-						{HALF_PHI, 0.5, 0, -HALF_INV_PHI},
-						{HALF_PHI, 0, -HALF_INV_PHI, 0.5},
-						{HALF_PHI, -HALF_INV_PHI, 0.5, 0},
-						{HALF_PHI, 0, HALF_INV_PHI, 0.5},
-						{HALF_PHI, HALF_INV_PHI, 0.5, 0},
-						{HALF_PHI, 0.5, 0, HALF_INV_PHI},
-						{0.5, HALF_PHI, -HALF_INV_PHI, 0},
-						{0.5, HALF_PHI, HALF_INV_PHI, 0},
-						{0.5, 0.5, 0.5, 0.5},
-						{0.5, 0.5, 0.5, -0.5},
-						{0.5, 0.5, -0.5, 0.5},
-						{0.5, 0.5, -0.5, -0.5},
-						{0.5, HALF_INV_PHI, 0, HALF_PHI},
-						{0.5, HALF_INV_PHI, 0, -HALF_PHI},
-						{0.5, 0, HALF_PHI, -HALF_INV_PHI},
-						{0.5, 0, HALF_PHI, HALF_INV_PHI},
-						{0.5, 0, -HALF_PHI, -HALF_INV_PHI},
-						{0.5, 0, -HALF_PHI, HALF_INV_PHI},
-						{0.5, -HALF_INV_PHI, 0, HALF_PHI},
-						{0.5, -HALF_INV_PHI, 0, -HALF_PHI},
-						{0.5, -0.5, 0.5, 0.5},
-						{0.5, -0.5, 0.5, -0.5},
-						{0.5, -0.5, -0.5, 0.5},
-						{0.5, -0.5, -0.5, -0.5},
-						{0.5, -HALF_PHI, -HALF_INV_PHI, 0},
-						{0.5, -HALF_PHI, HALF_INV_PHI, 0},
-						{HALF_INV_PHI, -HALF_PHI, 0, -0.5},
-						{HALF_INV_PHI, 0, -0.5, -HALF_PHI},
-						{HALF_INV_PHI, -0.5, -HALF_PHI, 0},
-						{HALF_INV_PHI, 0, 0.5, -HALF_PHI},
-						{HALF_INV_PHI, -HALF_PHI, 0, 0.5},
-						{HALF_INV_PHI, 0.5, -HALF_PHI, 0},
-						{HALF_INV_PHI, HALF_PHI, 0, -0.5},
-						{HALF_INV_PHI, -0.5, HALF_PHI, 0},
-						{HALF_INV_PHI, 0, -0.5, HALF_PHI},
-						{HALF_INV_PHI, HALF_PHI, 0, 0.5},
-						{HALF_INV_PHI, 0, 0.5, HALF_PHI},
-						{HALF_INV_PHI, 0.5, HALF_PHI, 0},
-						{0, 1, 0, 0},
-						{0, HALF_PHI, -0.5, HALF_INV_PHI},
-						{0, HALF_PHI, -0.5, -HALF_INV_PHI},
-						{0, HALF_PHI, 0.5, HALF_INV_PHI},
-						{0, HALF_PHI, 0.5, -HALF_INV_PHI},
-						{0, 0.5, HALF_INV_PHI, -HALF_PHI},
-						{0, 0.5, HALF_INV_PHI, HALF_PHI},
-						{0, 0.5, -HALF_INV_PHI, -HALF_PHI},
-						{0, 0.5, -HALF_INV_PHI, HALF_PHI},
-						{0, HALF_INV_PHI, -HALF_PHI, 0.5},
-						{0, HALF_INV_PHI, -HALF_PHI, -0.5},
-						{0, HALF_INV_PHI, HALF_PHI, 0.5},
-						{0, HALF_INV_PHI, HALF_PHI, -0.5},
-						{0, 0, 1, 0},
-						{0, 0, 0, 1}	};
 
 static void quat_rot(double* r, double* a, double* b)
 {
@@ -142,13 +163,13 @@ static void quat_rot(double* r, double* a, double* b)
 	b[3] = (r[0] * a[3] + r[1] * a[2] - r[2] * a[1] + r[3] * a[0]);
 }
 
-static int rotate_quaternion_into_fundamental_zone(int num_generators, double (*generator)[4], double* q)
+static int rotate_quaternion_into_fundamental_zone(int num_generators, const double (*generator)[4], double* q)
 {
 	double max = 0.0;
 	int i = 0, bi = -1;
 	for (i=0;i<num_generators;i++)
 	{
-		double* g = generator[i];
+		const double* g = generator[i];
 		double t = fabs(q[0] * g[0] - q[1] * g[1] - q[2] * g[2] - q[3] * g[3]);
 		if (t > max)
 		{
@@ -158,7 +179,7 @@ static int rotate_quaternion_into_fundamental_zone(int num_generators, double (*
 	}
 
 	double f[4];
-	quat_rot(q, generator[bi], f);
+	quat_rot(q, (double*)generator[bi], f);
 	memcpy(q, &f, 4 * sizeof(double));
 	if (q[0] < 0)
 	{
@@ -191,6 +212,11 @@ int rotate_quaternion_into_hcp_fundamental_zone(double* q)
 	return rotate_quaternion_into_fundamental_zone(6, generator_hcp, q);
 }
 
+int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q)
+{
+	return rotate_quaternion_into_fundamental_zone(12, generator_hcp_conventional, q);
+}
+
 int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q)
 {
 	return rotate_quaternion_into_fundamental_zone(3, generator_diamond_hexagonal, q);
@@ -219,6 +245,26 @@ void normalize_quaternion(double* q)
 	q[3] /= size;
 }
 
+void quaternion_to_rotation_matrix(double* q, double* u)
+{
+	double a = q[0];
+	double b = q[1];
+	double c = q[2];
+	double d = q[3];
+
+	u[0] = a*a + b*b - c*c - d*d;
+	u[1] = 2*b*c - 2*a*d;
+	u[2] = 2*b*d + 2*a*c;
+
+	u[3] = 2*b*c + 2*a*d;
+	u[4] = a*a - b*b + c*c - d*d;
+	u[5] = 2*c*d - 2*a*b;
+
+	u[6] = 2*b*d - 2*a*c;
+	u[7] = 2*c*d + 2*a*b;
+	u[8] = a*a - b*b - c*c + d*d;
+}
+
 void rotation_matrix_to_quaternion(double* u, double* q)
 {
 	double r11 = u[0];
@@ -236,14 +282,14 @@ void rotation_matrix_to_quaternion(double* u, double* q)
 	q[2] = (1.0 - r11 + r22 - r33) / 4.0;
 	q[3] = (1.0 - r11 - r22 + r33) / 4.0;
 
-	q[0] = sqrt(MAX(0, q[0]));
-	q[1] = sqrt(MAX(0, q[1]));
-	q[2] = sqrt(MAX(0, q[2]));
-	q[3] = sqrt(MAX(0, q[3]));
+	q[0] = sqrt(std::max(0., q[0]));
+	q[1] = sqrt(std::max(0., q[1]));
+	q[2] = sqrt(std::max(0., q[2]));
+	q[3] = sqrt(std::max(0., q[3]));
 
-	double m0 = MAX(q[0], q[1]);
-	double m1 = MAX(q[2], q[3]);
-	double max = MAX(m0, m1);
+	double m0 = std::max(q[0], q[1]);
+	double m1 = std::max(q[2], q[3]);
+	double max = std::max(m0, m1);
 
 	int i = 0;
 	for (i=0;i<4;i++)
@@ -278,30 +324,10 @@ void rotation_matrix_to_quaternion(double* u, double* q)
 	normalize_quaternion(q);
 }
 
-void quaternion_to_rotation_matrix(double* q, double* u)
-{
-	double a = q[0];
-	double b = q[1];
-	double c = q[2];
-	double d = q[3];
-
-	u[0] = a*a + b*b - c*c - d*d;
-	u[1] = 2*b*c - 2*a*d;
-	u[2] = 2*b*d + 2*a*c;
-
-	u[3] = 2*b*c + 2*a*d;
-	u[4] = a*a - b*b + c*c - d*d;
-	u[5] = 2*c*d - 2*a*b;
-
-	u[6] = 2*b*d - 2*a*c;
-	u[7] = 2*c*d + 2*a*b;
-	u[8] = a*a - b*b - c*c + d*d;
-}
-
 double quat_quick_misorientation(double* q1, double* q2)
 {
 	double t = quat_dot(q1, q2);
-	t = MIN(1, MAX(-1, t));
+	t = std::min(1., std::max(-1., t));
 	return 2 * t * t - 1;
 }
 
@@ -310,91 +336,5 @@ double quat_misorientation(double* q1, double* q2)
 	return acos(quat_quick_misorientation(q1, q2));
 }
 
-
-double quat_quick_disorientation_cubic(double* q0, double* q1)
-{
-	double qrot[4];
-	double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]};
-	quat_rot(qinv, q1, qrot);
-
-	rotate_quaternion_into_cubic_fundamental_zone(qrot);
-	double t = qrot[0];
-	t = MIN(1, MAX(-1, t));
-	return 2 * t * t - 1;
-}
-
-double quat_disorientation_cubic(double* q0, double* q1)
-{
-	return acos(quat_quick_disorientation_cubic(q0, q1));
-}
-
-double quat_quick_disorientation_diamond_cubic(double* q0, double* q1)
-{
-	double qrot[4];
-	double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]};
-	quat_rot(qinv, q1, qrot);
-
-	rotate_quaternion_into_diamond_cubic_fundamental_zone(qrot);
-	double t = qrot[0];
-	t = MIN(1, MAX(-1, t));
-	return 2 * t * t - 1;
-}
-
-double quat_disorientation_diamond_cubic(double* q0, double* q1)
-{
-	return acos(quat_quick_disorientation_diamond_cubic(q0, q1));
-}
-
-double quat_quick_disorientation_hcp(double* q0, double* q1)
-{
-	double qrot[4];
-	double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]};
-	quat_rot(qinv, q1, qrot);
-
-	rotate_quaternion_into_hcp_fundamental_zone(qrot);
-	double t = qrot[0];
-	t = MIN(1, MAX(-1, t));
-	return 2 * t * t - 1;
-}
-
-double quat_disorientation_hcp(double* q0, double* q1)
-{
-	return acos(quat_quick_disorientation_hcp(q0, q1));
-}
-
-double quat_quick_disorientation_diamond_hexagonal(double* q0, double* q1)
-{
-	double qrot[4];
-	double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]};
-	quat_rot(qinv, q1, qrot);
-
-	rotate_quaternion_into_diamond_hexagonal_fundamental_zone(qrot);
-	double t = qrot[0];
-	t = MIN(1, MAX(-1, t));
-	return 2 * t * t - 1;
-}
-
-double quat_disorientation_diamond_hexagonal(double* q0, double* q1)
-{
-	return acos(quat_quick_disorientation_diamond_hexagonal(q0, q1));
-}
-
-double quat_quick_disorientation_icosahedral(double* q0, double* q1)
-{
-	double qrot[4];
-	double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]};
-	quat_rot(qinv, q1, qrot);
-
-	rotate_quaternion_into_icosahedral_fundamental_zone(qrot);
-	double t = qrot[0];
-	t = MIN(1, MAX(-1, t));
-	return 2 * t * t - 1;
-}
-
-double quat_disorientation_icosahedral(double* q0, double* q1)
-{
-	return acos(quat_quick_disorientation_icosahedral(q0, q1));
-}
-
 }
 
diff --git a/src/USER-PTM/ptm_quat.h b/src/USER-PTM/ptm_quat.h
index 74caa2c62c..6f4d88920e 100644
--- a/src/USER-PTM/ptm_quat.h
+++ b/src/USER-PTM/ptm_quat.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_QUAT_H
 #define PTM_QUAT_H
 
@@ -7,26 +16,15 @@ int rotate_quaternion_into_cubic_fundamental_zone(double* q);
 int rotate_quaternion_into_diamond_cubic_fundamental_zone(double* q);
 int rotate_quaternion_into_icosahedral_fundamental_zone(double* q);
 int rotate_quaternion_into_hcp_fundamental_zone(double* q);
+int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q);
 int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q);
 
 void normalize_quaternion(double* q);
 void quaternion_to_rotation_matrix(double* q, double* U);
 void rotation_matrix_to_quaternion(double* u, double* q);
 double quat_dot(double* a, double* b);
-double quat_quick_misorientation(double* q1, double* q2);
 double quat_misorientation(double* q1, double* q2);
 
-double quat_quick_disorientation_cubic(double* q0, double* q1);
-double quat_disorientation_cubic(double* q0, double* q1);
-double quat_quick_disorientation_diamond_cubic(double* q0, double* q1);
-double quat_disorientation_diamond_cubic(double* q0, double* q1);
-double quat_quick_disorientation_hcp(double* q0, double* q1);
-double quat_disorientation_hcp(double* q0, double* q1);
-double quat_quick_disorientation_diamond_hexagonal(double* q0, double* q1);
-double quat_disorientation_diamond_hexagonal(double* q0, double* q1);
-double quat_quick_disorientation_icosahedral(double* q0, double* q1);
-double quat_disorientation_icosahedral(double* q0, double* q1);
-
 }
 
 #endif
diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp
index 169a2d0256..7eb4cd3d84 100644
--- a/src/USER-PTM/ptm_structure_matcher.cpp
+++ b/src/USER-PTM/ptm_structure_matcher.cpp
@@ -1,6 +1,15 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #include <cstdio>
 #include <cstdlib>
-#include <cstring>
+#include <string.h>
 #include <cmath>
 #include <cfloat>
 #include <cassert>
@@ -294,5 +303,74 @@ int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags,
 	return PTM_NO_ERROR;
 }
 
+
+static void check_graphs_graphene(	const refdata_t* s,
+					int num_points,
+					const double (*ideal_points)[3],
+					double (*normalized)[3],
+					int8_t* mapping, 
+					result_t* res)
+{
+	double G1 = 0, G2 = 0;
+	for (int i=0;i<num_points;i++)
+	{
+		double x1 = ideal_points[i][0];
+		double y1 = ideal_points[i][1];
+		double z1 = ideal_points[i][2];
+
+		double x2 = normalized[i][0];
+		double y2 = normalized[i][1];
+		double z2 = normalized[i][2];
+
+		G1 += x1 * x1 + y1 * y1 + z1 * z1;
+		G2 += x2 * x2 + y2 * y2 + z2 * z2;
+	}
+	double E0 = (G1 + G2) / 2;
+
+	double q[4], scale = 0;
+	double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale);
+	if (rmsd < res->rmsd)
+	{
+		res->rmsd = rmsd;
+		res->scale = scale;
+		res->ref_struct = s;
+		memcpy(res->q, q, 4 * sizeof(double));
+		memcpy(res->mapping, mapping, sizeof(int8_t) * num_points);
+	}
+}
+
+int match_graphene(double (*points)[3], result_t* res)
+{
+	int num_nbrs = structure_graphene.num_nbrs;
+	int num_points = num_nbrs + 1;
+	const double (*ideal_points)[3] = structure_graphene.points;
+
+	double normalized[PTM_MAX_POINTS][3];
+	subtract_barycentre(num_points, points, normalized);
+
+	int8_t mapping[PTM_MAX_POINTS];
+	for (int i=0;i<num_points;i++)
+		mapping[i] = i;
+
+	for (int i=0;i<2;i++)
+	{
+		std::swap(mapping[4], mapping[5]);
+
+		for (int j=0;j<2;j++)
+		{
+			std::swap(mapping[6], mapping[7]);
+
+			for (int k=0;k<2;k++)
+			{
+				std::swap(mapping[8], mapping[9]);
+
+				check_graphs_graphene(&structure_graphene, num_points, ideal_points, normalized, mapping, res);
+			}
+		}
+	}
+
+	return PTM_NO_ERROR;
+}
+
 }
 
diff --git a/src/USER-PTM/ptm_structure_matcher.h b/src/USER-PTM/ptm_structure_matcher.h
index ffaed78e82..5ef0b5f343 100644
--- a/src/USER-PTM/ptm_structure_matcher.h
+++ b/src/USER-PTM/ptm_structure_matcher.h
@@ -1,3 +1,12 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
 #ifndef PTM_STRUCTURE_MATCHER_H
 #define PTM_STRUCTURE_MATCHER_H
 
@@ -19,6 +28,7 @@ typedef struct
 int match_general(const refdata_t* s, double (*ch_points)[3], double (*points)[3], convexhull_t* ch, result_t* res);
 int match_fcc_hcp_ico(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res);
 int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res);
+int match_graphene(double (*points)[3], result_t* res);
 
 }
 
diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp
index ffd7a95ea2..87db58fe30 100644
--- a/src/USER-PTM/ptm_voronoi_cell.cpp
+++ b/src/USER-PTM/ptm_voronoi_cell.cpp
@@ -1,3 +1,45 @@
+/*
+Voro++ Copyright (c) 2008, The Regents of the University of California, through
+Lawrence Berkeley National Laboratory (subject to receipt of any required
+approvals from the U.S. Dept. of Energy). All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met: 
+
+(1) Redistributions of source code must retain the above copyright notice, this
+list of conditions and the following disclaimer. 
+
+(2) Redistributions in binary form must reproduce the above copyright notice,
+this list of conditions and the following disclaimer in the documentation
+and/or other materials provided with the distribution. 
+
+(3) Neither the name of the University of California, Lawrence Berkeley
+National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
+be used to endorse or promote products derived from this software without
+specific prior written permission. 
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
+ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+
+You are under no obligation whatsoever to provide any bug fixes, patches, or
+upgrades to the features, functionality or performance of the source code
+("Enhancements") to anyone; however, if you choose to make your Enhancements
+available either publicly, or directly to Lawrence Berkeley National
+Laboratory, without imposing a separate written license agreement for such
+Enhancements, then you hereby grant the following license: a  non-exclusive,
+royalty-free perpetual license to install, use, modify, prepare derivative
+works, incorporate into other computer software, distribute, and sublicense
+such enhancements or derivative works thereof, in binary and source code form.
+*/
+
 // Voro++, a 3D cell-based Voronoi library
 //
 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
@@ -267,6 +309,7 @@ inline bool voronoicell_base::search_for_outside_edge(vc_class &vc,int &up) {
  * \param[in,out] stackp2 a pointer to the end of the stack entries. */
 template<class vc_class>
 inline void voronoicell_base::add_to_stack(vc_class &vc,int lp,int *&stackp2) {
+(void)vc;
 	for(int *k(ds2);k<stackp2;k++) if(*k==lp) return;
 	if(stackp2==stacke2) add_memory_ds2(stackp2);
 	*(stackp2++)=lp;
@@ -1360,6 +1403,71 @@ void voronoicell_neighbor::neighbors(std::vector<int> &v) {
 	reset_edges();
 }
 
+/** Returns the number of faces of a computed Voronoi cell.
+ * \return The number of faces. */
+int voronoicell_base::number_of_faces() {
+	int i,j,k,l,m,s=0;
+	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+		k=ed[i][j];
+		if(k>=0) {
+			s++;
+			ed[i][j]=-1-k;
+			l=cycle_up(ed[i][nu[i]+j],k);
+			do {
+				m=ed[k][l];
+				ed[k][l]=-1-m;
+				l=cycle_up(ed[k][nu[k]+l],m);
+				k=m;
+			} while (k!=i);
+
+		}
+	}
+	reset_edges();
+	return s;
+}
+
+/** Returns a vector of the vertex vectors in the global coordinate system.
+ * \param[out] v the vector to store the results in.
+ * \param[in] (x,y,z) the position vector of the particle in the global
+ *                    coordinate system. */
+void voronoicell_base::vertices(double x,double y,double z,std::vector<double> &v) {
+	v.resize(3*p);
+	double *ptsp=pts;
+	for(int i=0;i<3*p;i+=3) {
+		v[i]=x+*(ptsp++)*0.5;
+		v[i+1]=y+*(ptsp++)*0.5;
+		v[i+2]=z+*(ptsp++)*0.5;
+	}
+}
+
+/** For each face, this routine outputs a bracketed sequence of numbers
+ * containing a list of all the vertices that make up that face.
+ * \param[out] v the vector to store the results in. */
+void voronoicell_base::face_vertices(std::vector<int> &v) {
+	int i,j,k,l,m,vp(0),vn;
+	v.clear();
+	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+		k=ed[i][j];
+		if(k>=0) {
+			v.push_back(0);
+			v.push_back(i);
+			ed[i][j]=-1-k;
+			l=cycle_up(ed[i][nu[i]+j],k);
+			do {
+				v.push_back(k);
+				m=ed[k][l];
+				ed[k][l]=-1-m;
+				l=cycle_up(ed[k][nu[k]+l],m);
+				k=m;
+			} while (k!=i);
+			vn=v.size();
+			v[vp]=vn-vp-1;
+			vp=vn;
+		}
+	}
+	reset_edges();
+}
+
 // Explicit instantiation
 template bool voronoicell_base::nplane(voronoicell_neighbor&,double,double,double,double,int);
 template void voronoicell_base::check_memory_for_copy(voronoicell_neighbor&,voronoicell_base*);
diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h
index e0284bc56f..007e36f8b7 100644
--- a/src/USER-PTM/ptm_voronoi_cell.h
+++ b/src/USER-PTM/ptm_voronoi_cell.h
@@ -1,3 +1,46 @@
+/*
+Voro++ Copyright (c) 2008, The Regents of the University of California, through
+Lawrence Berkeley National Laboratory (subject to receipt of any required
+approvals from the U.S. Dept. of Energy). All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met: 
+
+(1) Redistributions of source code must retain the above copyright notice, this
+list of conditions and the following disclaimer. 
+
+(2) Redistributions in binary form must reproduce the above copyright notice,
+this list of conditions and the following disclaimer in the documentation
+and/or other materials provided with the distribution. 
+
+(3) Neither the name of the University of California, Lawrence Berkeley
+National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
+be used to endorse or promote products derived from this software without
+specific prior written permission. 
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
+ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+
+You are under no obligation whatsoever to provide any bug fixes, patches, or
+upgrades to the features, functionality or performance of the source code
+("Enhancements") to anyone; however, if you choose to make your Enhancements
+available either publicly, or directly to Lawrence Berkeley National
+Laboratory, without imposing a separate written license agreement for such
+Enhancements, then you hereby grant the following license: a  non-exclusive,
+royalty-free perpetual license to install, use, modify, prepare derivative
+works, incorporate into other computer software, distribute, and sublicense
+such enhancements or derivative works thereof, in binary and source code form.
+*/
+
+
 // Voro++, a 3D cell-based Voronoi library
 //
 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
diff --git a/src/USER-PTM/ptm_voronoi_config.h b/src/USER-PTM/ptm_voronoi_config.h
index 46c5a4b915..d0718a3630 100644
--- a/src/USER-PTM/ptm_voronoi_config.h
+++ b/src/USER-PTM/ptm_voronoi_config.h
@@ -1,3 +1,46 @@
+/*
+Voro++ Copyright (c) 2008, The Regents of the University of California, through
+Lawrence Berkeley National Laboratory (subject to receipt of any required
+approvals from the U.S. Dept. of Energy). All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met: 
+
+(1) Redistributions of source code must retain the above copyright notice, this
+list of conditions and the following disclaimer. 
+
+(2) Redistributions in binary form must reproduce the above copyright notice,
+this list of conditions and the following disclaimer in the documentation
+and/or other materials provided with the distribution. 
+
+(3) Neither the name of the University of California, Lawrence Berkeley
+National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
+be used to endorse or promote products derived from this software without
+specific prior written permission. 
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
+ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+
+You are under no obligation whatsoever to provide any bug fixes, patches, or
+upgrades to the features, functionality or performance of the source code
+("Enhancements") to anyone; however, if you choose to make your Enhancements
+available either publicly, or directly to Lawrence Berkeley National
+Laboratory, without imposing a separate written license agreement for such
+Enhancements, then you hereby grant the following license: a  non-exclusive,
+royalty-free perpetual license to install, use, modify, prepare derivative
+works, incorporate into other computer software, distribute, and sublicense
+such enhancements or derivative works thereof, in binary and source code form.
+*/
+
+
 // Voro++, a 3D cell-based Voronoi library
 //
 // Author   : Chris H. Rycroft (LBL / UC Berkeley)

From 8a28046b4c5662db1aa0c196e14f86b4e2e64278 Mon Sep 17 00:00:00 2001
From: pmla <pete.mahler.larsen@gmail.com>
Date: Fri, 15 Feb 2019 18:52:40 -0500
Subject: [PATCH 326/405] typo in PTM docs

---
 doc/src/compute_ptm_atom.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_ptm_atom.txt b/doc/src/compute_ptm_atom.txt
index 86aea9aeba..02b3badfbd 100644
--- a/doc/src/compute_ptm_atom.txt
+++ b/doc/src/compute_ptm_atom.txt
@@ -93,7 +93,7 @@ interatomic distance
 qw
 qx
 qy
-qw :ul
+qz :ul
 
 The type is a number from 0 to 8.  The rmsd is a positive real number.
 The interatomic distance is computed from the scale factor in the RMSD equation.

From bae2e61fa03a2a2d1c2232d98328b0106d1a2d0b Mon Sep 17 00:00:00 2001
From: pmla <pete.mahler.larsen@gmail.com>
Date: Fri, 15 Feb 2019 19:40:37 -0500
Subject: [PATCH 327/405] documentation bugfix

---
 doc/src/compute_ptm_atom.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_ptm_atom.txt b/doc/src/compute_ptm_atom.txt
index 02b3badfbd..dfe3afe970 100644
--- a/doc/src/compute_ptm_atom.txt
+++ b/doc/src/compute_ptm_atom.txt
@@ -95,7 +95,7 @@ qx
 qy
 qz :ul
 
-The type is a number from 0 to 8.  The rmsd is a positive real number.
+The type is a number from -1 to 8.  The rmsd is a positive real number.
 The interatomic distance is computed from the scale factor in the RMSD equation.
 The (qw,qx,qy,qz) parameters represent the orientation of the local structure
 in quaternion form.  The reference coordinates for each template (from which the

From 551e7a5943e4ae479b1825b4061d277f45d63a0f Mon Sep 17 00:00:00 2001
From: pmla <pete.mahler.larsen@gmail.com>
Date: Fri, 15 Feb 2019 19:42:28 -0500
Subject: [PATCH 328/405] added contact address

---
 src/USER-PTM/README | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-PTM/README b/src/USER-PTM/README
index 42b8738f86..d661fa5ac5 100644
--- a/src/USER-PTM/README
+++ b/src/USER-PTM/README
@@ -24,3 +24,4 @@ Preprint available at:
 http://arxiv.org/abs/1603.05143
 
 
+Contact email: pmla@mit.edu

From 6724ebbdc1da7c84cae271ccc68e27d42468bbc4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Feb 2019 13:31:38 -0500
Subject: [PATCH 329/405] remove trailing whitespace

---
 src/USER-PTM/ptm_polar.cpp             | 14 +++++++-------
 src/USER-PTM/ptm_structure_matcher.cpp |  2 +-
 src/USER-PTM/ptm_voronoi_cell.cpp      | 10 +++++-----
 src/USER-PTM/ptm_voronoi_cell.h        | 10 +++++-----
 src/USER-PTM/ptm_voronoi_config.h      | 10 +++++-----
 5 files changed, 23 insertions(+), 23 deletions(-)

diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp
index fa199ca656..6996d8dfef 100644
--- a/src/USER-PTM/ptm_polar.cpp
+++ b/src/USER-PTM/ptm_polar.cpp
@@ -1,5 +1,5 @@
 /*******************************************************************************
- *  -/_|:|_|_\- 
+ *  -/_|:|_|_\-
  *
  *  This code is a modification of D.L. Theobald's QCP rotation code.
  *  It has been adapted to calculate the polar decomposition of a 3x3 matrix
@@ -14,7 +14,7 @@
  *				  USA
  *
  *				  dtheobald@brandeis.edu
- *				  
+ *				
  *				  Pu Liu
  *				  Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
  *				  665 Stockton Drive
@@ -22,7 +22,7 @@
  *				  USA
  *
  *				  pliu24@its.jnj.com
- * 
+ *
  *
  *	If you use this QCP rotation calculation method in a publication, please
  *	reference:
@@ -33,7 +33,7 @@
  *	  Acta Crystallographica A 61(4):478-480.
  *
  *	  Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009)
- *	  "Fast determination of the optimal rotational matrix for macromolecular 
+ *	  "Fast determination of the optimal rotational matrix for macromolecular
  *	  superpositions."
  *	  Journal of Computational Chemistry 31(7):1561-1563.
  *
@@ -63,7 +63,7 @@
  *  DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
  *  THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
  *  (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
- *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+ *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  *
  *  Source:		 started anew.
  *
@@ -82,7 +82,7 @@
  *
  *      2016/05/29        QCP method adapted for polar decomposition of a 3x3 matrix,
  *			  for use in Polyhedral Template Matching.
- *  
+ *
  ******************************************************************************/
 
 #include <cmath>
@@ -326,7 +326,7 @@ void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coord
 
 		A[6] += z1 * x2;
 		A[7] += z1 * y2;
-		A[8] += z1 * z2;  
+		A[8] += z1 * z2;
 	}
 }
 
diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp
index 7eb4cd3d84..055a2bf3b0 100644
--- a/src/USER-PTM/ptm_structure_matcher.cpp
+++ b/src/USER-PTM/ptm_structure_matcher.cpp
@@ -308,7 +308,7 @@ static void check_graphs_graphene(	const refdata_t* s,
 					int num_points,
 					const double (*ideal_points)[3],
 					double (*normalized)[3],
-					int8_t* mapping, 
+					int8_t* mapping,
 					result_t* res)
 {
 	double G1 = 0, G2 = 0;
diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp
index 87db58fe30..65ad8b3324 100644
--- a/src/USER-PTM/ptm_voronoi_cell.cpp
+++ b/src/USER-PTM/ptm_voronoi_cell.cpp
@@ -4,19 +4,19 @@ Lawrence Berkeley National Laboratory (subject to receipt of any required
 approvals from the U.S. Dept. of Energy). All rights reserved.
 
 Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are met: 
+modification, are permitted provided that the following conditions are met:
 
 (1) Redistributions of source code must retain the above copyright notice, this
-list of conditions and the following disclaimer. 
+list of conditions and the following disclaimer.
 
 (2) Redistributions in binary form must reproduce the above copyright notice,
 this list of conditions and the following disclaimer in the documentation
-and/or other materials provided with the distribution. 
+and/or other materials provided with the distribution.
 
 (3) Neither the name of the University of California, Lawrence Berkeley
 National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
 be used to endorse or promote products derived from this software without
-specific prior written permission. 
+specific prior written permission.
 
 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
 ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
@@ -27,7 +27,7 @@ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
 LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
 ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
 You are under no obligation whatsoever to provide any bug fixes, patches, or
 upgrades to the features, functionality or performance of the source code
diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h
index 007e36f8b7..8137aa3340 100644
--- a/src/USER-PTM/ptm_voronoi_cell.h
+++ b/src/USER-PTM/ptm_voronoi_cell.h
@@ -4,19 +4,19 @@ Lawrence Berkeley National Laboratory (subject to receipt of any required
 approvals from the U.S. Dept. of Energy). All rights reserved.
 
 Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are met: 
+modification, are permitted provided that the following conditions are met:
 
 (1) Redistributions of source code must retain the above copyright notice, this
-list of conditions and the following disclaimer. 
+list of conditions and the following disclaimer.
 
 (2) Redistributions in binary form must reproduce the above copyright notice,
 this list of conditions and the following disclaimer in the documentation
-and/or other materials provided with the distribution. 
+and/or other materials provided with the distribution.
 
 (3) Neither the name of the University of California, Lawrence Berkeley
 National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
 be used to endorse or promote products derived from this software without
-specific prior written permission. 
+specific prior written permission.
 
 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
 ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
@@ -27,7 +27,7 @@ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
 LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
 ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
 You are under no obligation whatsoever to provide any bug fixes, patches, or
 upgrades to the features, functionality or performance of the source code
diff --git a/src/USER-PTM/ptm_voronoi_config.h b/src/USER-PTM/ptm_voronoi_config.h
index d0718a3630..ca5dcd9559 100644
--- a/src/USER-PTM/ptm_voronoi_config.h
+++ b/src/USER-PTM/ptm_voronoi_config.h
@@ -4,19 +4,19 @@ Lawrence Berkeley National Laboratory (subject to receipt of any required
 approvals from the U.S. Dept. of Energy). All rights reserved.
 
 Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are met: 
+modification, are permitted provided that the following conditions are met:
 
 (1) Redistributions of source code must retain the above copyright notice, this
-list of conditions and the following disclaimer. 
+list of conditions and the following disclaimer.
 
 (2) Redistributions in binary form must reproduce the above copyright notice,
 this list of conditions and the following disclaimer in the documentation
-and/or other materials provided with the distribution. 
+and/or other materials provided with the distribution.
 
 (3) Neither the name of the University of California, Lawrence Berkeley
 National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
 be used to endorse or promote products derived from this software without
-specific prior written permission. 
+specific prior written permission.
 
 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
 ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
@@ -27,7 +27,7 @@ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
 LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
 ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
+SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
 You are under no obligation whatsoever to provide any bug fixes, patches, or
 upgrades to the features, functionality or performance of the source code

From 9168df575abf63926b662f23b4e45b8177410ffa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Feb 2019 13:40:34 -0500
Subject: [PATCH 330/405] replace (evil) tabs with blanks

---
 src/USER-PTM/compute_ptm_atom.cpp            |    4 +-
 src/USER-PTM/ptm_alloy_types.cpp             |  130 +-
 src/USER-PTM/ptm_alt_templates.h             |  182 +-
 src/USER-PTM/ptm_canonical_coloured.cpp      |  244 +-
 src/USER-PTM/ptm_constants.h                 |  274 +--
 src/USER-PTM/ptm_convex_hull_incremental.cpp |  504 ++--
 src/USER-PTM/ptm_convex_hull_incremental.h   |   16 +-
 src/USER-PTM/ptm_deformation_gradient.cpp    |   52 +-
 src/USER-PTM/ptm_deformation_gradient.h      |  392 ++--
 src/USER-PTM/ptm_functions.h                 |   10 +-
 src/USER-PTM/ptm_fundamental_mappings.h      |  442 ++--
 src/USER-PTM/ptm_graph_data.cpp              |  130 +-
 src/USER-PTM/ptm_graph_data.h                |   12 +-
 src/USER-PTM/ptm_graph_tools.cpp             |   60 +-
 src/USER-PTM/ptm_index.cpp                   |  406 ++--
 src/USER-PTM/ptm_initialize_data.cpp         |   66 +-
 src/USER-PTM/ptm_initialize_data.h           |  340 +--
 src/USER-PTM/ptm_neighbour_ordering.cpp      |  506 ++--
 src/USER-PTM/ptm_neighbour_ordering.h        |   12 +-
 src/USER-PTM/ptm_normalize_vertices.cpp      |   76 +-
 src/USER-PTM/ptm_polar.cpp                   |  450 ++--
 src/USER-PTM/ptm_quat.cpp                    |  452 ++--
 src/USER-PTM/ptm_structure_matcher.cpp       |  524 ++---
 src/USER-PTM/ptm_structure_matcher.h         |   10 +-
 src/USER-PTM/ptm_voronoi_cell.cpp            | 2162 +++++++++---------
 src/USER-PTM/ptm_voronoi_cell.h              |  544 ++---
 26 files changed, 4000 insertions(+), 4000 deletions(-)

diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index cdfd933936..270f6f0079 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -3,9 +3,9 @@
          http://lammps.sandia.gov, Sandia National Laboratories
          Steve Plimpton, sjplimp@sandia.gov
 
-         Copyright (2003) Sandia Corporation.	Under the terms of Contract
+         Copyright (2003) Sandia Corporation.  Under the terms of Contract
          DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-         certain rights in this software.	This software is distributed
+         certain rights in this software.  This software is distributed
 under
          the GNU General Public License.
 
diff --git a/src/USER-PTM/ptm_alloy_types.cpp b/src/USER-PTM/ptm_alloy_types.cpp
index 40e8211386..b6b94a3733 100644
--- a/src/USER-PTM/ptm_alloy_types.cpp
+++ b/src/USER-PTM/ptm_alloy_types.cpp
@@ -15,107 +15,107 @@ namespace ptm {
 
 #define NUM_ALLOY_TYPES 3
 static uint32_t typedata[NUM_ALLOY_TYPES][3] = {
-	{PTM_MATCH_FCC, PTM_ALLOY_L10,    0x00000db6},
-	{PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x00000492},
-	{PTM_MATCH_FCC, PTM_ALLOY_L12_AU, 0x00001ffe},
+        {PTM_MATCH_FCC, PTM_ALLOY_L10,    0x00000db6},
+        {PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x00000492},
+        {PTM_MATCH_FCC, PTM_ALLOY_L12_AU, 0x00001ffe},
 };
 
 static bool test_pure(int num_nbrs, int32_t* numbers)
 {
-	for (int i=1;i<num_nbrs + 1;i++)
-		if (numbers[i] != numbers[0])
-			return false;
-	return true;
+        for (int i=1;i<num_nbrs + 1;i++)
+                if (numbers[i] != numbers[0])
+                        return false;
+        return true;
 }
 
 static bool test_binary(int num_nbrs, int32_t* numbers)
 {
-	int a = numbers[0], b = -1;
-	for (int i=1;i<num_nbrs + 1;i++)
-	{
-		if (numbers[i] != a)
-		{
-			if (b == -1)
-				b = numbers[i];
-			else if (numbers[i] != b)
-				return false;
-		}
-	}
+        int a = numbers[0], b = -1;
+        for (int i=1;i<num_nbrs + 1;i++)
+        {
+                if (numbers[i] != a)
+                {
+                        if (b == -1)
+                                b = numbers[i];
+                        else if (numbers[i] != b)
+                                return false;
+                }
+        }
 
-	return true;
+        return true;
 }
 
 static bool test_shell_structure(const refdata_t* ref, int8_t* mapping, int32_t* numbers, int num_inner)
 {
-	int8_t binary[PTM_MAX_POINTS];
-	for (int i=0;i<ref->num_nbrs+1;i++)
-		binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1;
+        int8_t binary[PTM_MAX_POINTS];
+        for (int i=0;i<ref->num_nbrs+1;i++)
+                binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1;
 
-	for (int i=1;i<num_inner + 1;i++)
-		if (binary[i] == binary[0])
-			return false;
+        for (int i=1;i<num_inner + 1;i++)
+                if (binary[i] == binary[0])
+                        return false;
 
-	for (int i=num_inner+1;i<ref->num_nbrs+1;i++)
-		if (binary[i] != binary[0])
-			return false;
+        for (int i=num_inner+1;i<ref->num_nbrs+1;i++)
+                if (binary[i] != binary[0])
+                        return false;
 
-	return true;
+        return true;
 }
 
 static int32_t canonical_alloy_representation(const refdata_t* ref, int8_t* mapping, int32_t* numbers)
 {
-	int8_t binary[PTM_MAX_POINTS];
-	for (int i=0;i<ref->num_nbrs+1;i++)
-		binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1;
+        int8_t binary[PTM_MAX_POINTS];
+        for (int i=0;i<ref->num_nbrs+1;i++)
+                binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1;
 
-	int8_t temp[PTM_MAX_POINTS];
-	uint32_t best = 0xFFFFFFFF;
-	for (int j=0;j<ref->num_mappings;j++)
-	{
-		for (int i=0;i<ref->num_nbrs+1;i++)
-			temp[ref->mapping[j][i]] = binary[i];
+        int8_t temp[PTM_MAX_POINTS];
+        uint32_t best = 0xFFFFFFFF;
+        for (int j=0;j<ref->num_mappings;j++)
+        {
+                for (int i=0;i<ref->num_nbrs+1;i++)
+                        temp[ref->mapping[j][i]] = binary[i];
 
-		uint32_t code = 0;
-		for (int i=0;i<ref->num_nbrs+1;i++)
-			code |= (temp[i] << i);
+                uint32_t code = 0;
+                for (int i=0;i<ref->num_nbrs+1;i++)
+                        code |= (temp[i] << i);
 
-		best = std::min(best, code);
-	}
+                best = std::min(best, code);
+        }
 
-	return best;
+        return best;
 }
 
 int32_t find_alloy_type(const refdata_t* ref, int8_t* mapping, int32_t* numbers)
 {
-	for (int i=0;i<ref->num_nbrs+1;i++)
-		if (numbers[i] == -1)
-			return PTM_ALLOY_NONE;
+        for (int i=0;i<ref->num_nbrs+1;i++)
+                if (numbers[i] == -1)
+                        return PTM_ALLOY_NONE;
 
-	if (test_pure(ref->num_nbrs, numbers))
-		return PTM_ALLOY_PURE;
+        if (test_pure(ref->num_nbrs, numbers))
+                return PTM_ALLOY_PURE;
 
-	if (!test_binary(ref->num_nbrs, numbers))
-		return PTM_ALLOY_NONE;
+        if (!test_binary(ref->num_nbrs, numbers))
+                return PTM_ALLOY_NONE;
 
-	uint32_t code = canonical_alloy_representation(ref, mapping, numbers);
-	for (int i=0;i<NUM_ALLOY_TYPES;i++)
-		if ((uint32_t)ref->type == typedata[i][0] && code == typedata[i][2])
-			return typedata[i][1];
+        uint32_t code = canonical_alloy_representation(ref, mapping, numbers);
+        for (int i=0;i<NUM_ALLOY_TYPES;i++)
+                if ((uint32_t)ref->type == typedata[i][0] && code == typedata[i][2])
+                        return typedata[i][1];
 
-	if (ref->type == PTM_MATCH_BCC)
-		if (test_shell_structure(ref, mapping, numbers, 8))
-			return PTM_ALLOY_B2;
+        if (ref->type == PTM_MATCH_BCC)
+                if (test_shell_structure(ref, mapping, numbers, 8))
+                        return PTM_ALLOY_B2;
 
-	if (ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX)
-		if (test_shell_structure(ref, mapping, numbers, 4))
-			return PTM_ALLOY_SIC;
+        if (ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX)
+                if (test_shell_structure(ref, mapping, numbers, 4))
+                        return PTM_ALLOY_SIC;
 
 
-	if (ref->type == PTM_MATCH_GRAPHENE)
-		if (test_shell_structure(ref, mapping, numbers, 3))
-			return PTM_ALLOY_BN;
+        if (ref->type == PTM_MATCH_GRAPHENE)
+                if (test_shell_structure(ref, mapping, numbers, 3))
+                        return PTM_ALLOY_BN;
 
-	return PTM_ALLOY_NONE;
+        return PTM_ALLOY_NONE;
 }
 
 }
diff --git a/src/USER-PTM/ptm_alt_templates.h b/src/USER-PTM/ptm_alt_templates.h
index 7a6524e70e..6a348315bf 100644
--- a/src/USER-PTM/ptm_alt_templates.h
+++ b/src/USER-PTM/ptm_alt_templates.h
@@ -14,113 +14,113 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 
 const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
-								{          0,          0,          0 },
-								{          1,          0,          0 },
-								{       -0.5, -sqrt(3)/2,          0 },
-								{       -0.5, -sqrt(3)/6, -sqrt(6)/3 },
-								{          0,  sqrt(3)/3, -sqrt(6)/3 },
-								{        0.5, -sqrt(3)/6, -sqrt(6)/3 },
-								{         -1,          0,          0 },
-								{       -0.5,  sqrt(3)/2,          0 },
-								{        0.5,  sqrt(3)/2,          0 },
-								{        0.5, -sqrt(3)/2,          0 },
-								{        0.5, -sqrt(3)/6,  sqrt(6)/3 },
-								{          0,  sqrt(3)/3,  sqrt(6)/3 },
-								{       -0.5, -sqrt(3)/6,  sqrt(6)/3 },
+                                                                {          0,          0,          0 },
+                                                                {          1,          0,          0 },
+                                                                {       -0.5, -sqrt(3)/2,          0 },
+                                                                {       -0.5, -sqrt(3)/6, -sqrt(6)/3 },
+                                                                {          0,  sqrt(3)/3, -sqrt(6)/3 },
+                                                                {        0.5, -sqrt(3)/6, -sqrt(6)/3 },
+                                                                {         -1,          0,          0 },
+                                                                {       -0.5,  sqrt(3)/2,          0 },
+                                                                {        0.5,  sqrt(3)/2,          0 },
+                                                                {        0.5, -sqrt(3)/2,          0 },
+                                                                {        0.5, -sqrt(3)/6,  sqrt(6)/3 },
+                                                                {          0,  sqrt(3)/3,  sqrt(6)/3 },
+                                                                {       -0.5, -sqrt(3)/6,  sqrt(6)/3 },
 };
 
 const double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
-								{                      0,                      0,                      0 },
-								{  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-								{  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-								{ -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-								{ -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-								{                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{ -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-								{                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-								{ -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{ -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{ -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-								{                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0,                      0,                      0 },
+                                                                {  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+                                                                {  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+                                                                { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+                                                                { -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+                                                                { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
 };
 
 const double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
-	{                                   0,                                   0,                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,                                   0,                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
 };
 
 const double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
-	{                                   0,                                   0,                                   0 },
-	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,                                   0,                                   0 },
+        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
 };
 
 const double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
-	{                                   0,                                   0,                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-	{                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-	{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-	{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,                                   0,                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+        {                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
 };
 
 
 const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
-									{                    0,                    0,                    0 },
-									{   3*sqrt(3)/22-9./11,  -3./22+3*sqrt(3)/11,                    0 },
-									{   9./11-3*sqrt(3)/22,  -3./22+3*sqrt(3)/11,                    0 },
-									{                    0,  -6*sqrt(3)/11+3./11,                    0 },
-									{ -18./11+3*sqrt(3)/11,                    0,                    0 },
-									{   3*sqrt(3)/22-9./11,  -9./22+9*sqrt(3)/11,                    0 },
-									{   9./11-3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
-									{ -3*sqrt(3)/11+18./11,                    0,                    0 },
-									{   9./11-3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
-									{   3*sqrt(3)/22-9./11,  -9*sqrt(3)/11+9./22,                    0 },
+                                                                        {                    0,                    0,                    0 },
+                                                                        {   3*sqrt(3)/22-9./11,  -3./22+3*sqrt(3)/11,                    0 },
+                                                                        {   9./11-3*sqrt(3)/22,  -3./22+3*sqrt(3)/11,                    0 },
+                                                                        {                    0,  -6*sqrt(3)/11+3./11,                    0 },
+                                                                        { -18./11+3*sqrt(3)/11,                    0,                    0 },
+                                                                        {   3*sqrt(3)/22-9./11,  -9./22+9*sqrt(3)/11,                    0 },
+                                                                        {   9./11-3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
+                                                                        { -3*sqrt(3)/11+18./11,                    0,                    0 },
+                                                                        {   9./11-3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
+                                                                        {   3*sqrt(3)/22-9./11,  -9*sqrt(3)/11+9./22,                    0 },
 };
 
 #endif
diff --git a/src/USER-PTM/ptm_canonical_coloured.cpp b/src/USER-PTM/ptm_canonical_coloured.cpp
index 660c618711..4c794bd9ca 100644
--- a/src/USER-PTM/ptm_canonical_coloured.cpp
+++ b/src/USER-PTM/ptm_canonical_coloured.cpp
@@ -17,162 +17,162 @@ namespace ptm {
 
 static bool weinberg_coloured(int num_nodes, int num_edges, int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS], int8_t* colours, int8_t* best_code, int8_t* canonical_labelling, int a, int b)
 {
-	bool m[PTM_MAX_NBRS][PTM_MAX_NBRS];
-	memset(m, 0, sizeof(bool) * PTM_MAX_NBRS * PTM_MAX_NBRS);
+        bool m[PTM_MAX_NBRS][PTM_MAX_NBRS];
+        memset(m, 0, sizeof(bool) * PTM_MAX_NBRS * PTM_MAX_NBRS);
 
-	int8_t index[PTM_MAX_NBRS];
-	memset(index, -1, sizeof(int8_t) * PTM_MAX_NBRS);
+        int8_t index[PTM_MAX_NBRS];
+        memset(index, -1, sizeof(int8_t) * PTM_MAX_NBRS);
 
 
-	int n = 0;
-	index[a] = colours[a] * num_nodes + n++;
-	if (index[a] > best_code[0])
-		return false;
+        int n = 0;
+        index[a] = colours[a] * num_nodes + n++;
+        if (index[a] > best_code[0])
+                return false;
 
-	bool winning = false;
-	if (index[a] < best_code[0])
-	{
-		best_code[0] = index[a];
-		winning = true;
-	}
+        bool winning = false;
+        if (index[a] < best_code[0])
+        {
+                best_code[0] = index[a];
+                winning = true;
+        }
 
-	int c = -1;
-	for (int it=1;it<2*num_edges;it++)
-	{
-		bool newvertex = index[b] == -1;
+        int c = -1;
+        for (int it=1;it<2*num_edges;it++)
+        {
+                bool newvertex = index[b] == -1;
 
-		if (newvertex)
-			index[b] = colours[b] * num_nodes + n++;
+                if (newvertex)
+                        index[b] = colours[b] * num_nodes + n++;
 
-		if (!winning && index[b] > best_code[it])
-			return false;
+                if (!winning && index[b] > best_code[it])
+                        return false;
 
-		if (winning || index[b] < best_code[it])
-		{
-			winning = true;
-			best_code[it] = index[b];
-		}
+                if (winning || index[b] < best_code[it])
+                {
+                        winning = true;
+                        best_code[it] = index[b];
+                }
 
-		if (newvertex)
-		{
-			//When a new vertex is reached, take the right-most edge
-			//relative to the edge on which the vertex is reached.
+                if (newvertex)
+                {
+                        //When a new vertex is reached, take the right-most edge
+                        //relative to the edge on which the vertex is reached.
 
-			c = common[a][b];
-		}
-		else if (m[b][a] == false)
-		{
-			//When an old vertex is reached on a new path, go back
-			//in the opposite direction.
+                        c = common[a][b];
+                }
+                else if (m[b][a] == false)
+                {
+                        //When an old vertex is reached on a new path, go back
+                        //in the opposite direction.
 
-			c = a;
-		}
-		else
-		{
-			//When an old vertex is reached on an old path, leave the
-			//vertex on the right-most edge that has not previously
-			//been traversed in that direction.
+                        c = a;
+                }
+                else
+                {
+                        //When an old vertex is reached on an old path, leave the
+                        //vertex on the right-most edge that has not previously
+                        //been traversed in that direction.
 
-			c = common[a][b];
-			while (m[b][c] == true)
-				c = common[c][b];
-		}
+                        c = common[a][b];
+                        while (m[b][c] == true)
+                                c = common[c][b];
+                }
 
-		m[a][b] = true;
-		a = b;
-		b = c;
-	}
+                m[a][b] = true;
+                a = b;
+                b = c;
+        }
 
-	if (winning)
-	{
-		memcpy(canonical_labelling, index, sizeof(int8_t) * num_nodes);
-		return true;
-	}
+        if (winning)
+        {
+                memcpy(canonical_labelling, index, sizeof(int8_t) * num_nodes);
+                return true;
+        }
 
-	return false;
+        return false;
 }
 
 int canonical_form_coloured(int num_facets, int8_t facets[][3], int num_nodes, int8_t* degree, int8_t* colours, int8_t* canonical_labelling, int8_t* best_code, uint64_t* p_hash)
 {
-	int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS] = {{0}};
-	int num_edges = 3 * num_facets / 2;
-	if (!build_facet_map(num_facets, facets, common))
-		return -1;
+        int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS] = {{0}};
+        int num_edges = 3 * num_facets / 2;
+        if (!build_facet_map(num_facets, facets, common))
+                return -1;
 
-	memset(best_code, SCHAR_MAX, sizeof(int8_t) * 2 * PTM_MAX_EDGES);
+        memset(best_code, SCHAR_MAX, sizeof(int8_t) * 2 * PTM_MAX_EDGES);
 
-	bool equal = true;
-	for (int i = 1;i<num_nodes;i++)
-		if (degree[i] != degree[0] || colours[i] != colours[0])
-			equal = false;
+        bool equal = true;
+        for (int i = 1;i<num_nodes;i++)
+                if (degree[i] != degree[0] || colours[i] != colours[0])
+                        equal = false;
 
-	if (equal)
-	{
-		weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, facets[0][0], facets[0][1]);
-	}
-	else
-	{
-		uint32_t best_degree = 0;
-		for (int i = 0;i<num_facets;i++)
-		{
-			int a = facets[i][0];
-			int b = facets[i][1];
-			int c = facets[i][2];
+        if (equal)
+        {
+                weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, facets[0][0], facets[0][1]);
+        }
+        else
+        {
+                uint32_t best_degree = 0;
+                for (int i = 0;i<num_facets;i++)
+                {
+                        int a = facets[i][0];
+                        int b = facets[i][1];
+                        int c = facets[i][2];
 
-			//int da = colours[a] * num_nodes + degree[a];
-			//int db = colours[b] * num_nodes + degree[b];
-			//int dc = colours[c] * num_nodes + degree[c];
+                        //int da = colours[a] * num_nodes + degree[a];
+                        //int db = colours[b] * num_nodes + degree[b];
+                        //int dc = colours[c] * num_nodes + degree[c];
 
-			int da = degree[a];
-			int db = degree[b];
-			int dc = degree[c];
+                        int da = degree[a];
+                        int db = degree[b];
+                        int dc = degree[c];
 
-			best_degree = std::max(best_degree, ((uint32_t)da << 16) | ((uint32_t)db << 8) | ((uint32_t)dc << 0));
-			best_degree = std::max(best_degree, ((uint32_t)da << 0) | ((uint32_t)db << 16) | ((uint32_t)dc << 8));
-			best_degree = std::max(best_degree, ((uint32_t)da << 8) | ((uint32_t)db << 0) | ((uint32_t)dc << 16));
-		}
+                        best_degree = std::max(best_degree, ((uint32_t)da << 16) | ((uint32_t)db << 8) | ((uint32_t)dc << 0));
+                        best_degree = std::max(best_degree, ((uint32_t)da << 0) | ((uint32_t)db << 16) | ((uint32_t)dc << 8));
+                        best_degree = std::max(best_degree, ((uint32_t)da << 8) | ((uint32_t)db << 0) | ((uint32_t)dc << 16));
+                }
 
-		for (int i = 0;i<num_facets;i++)
-		{
-			int a = facets[i][0];
-			int b = facets[i][1];
-			int c = facets[i][2];
+                for (int i = 0;i<num_facets;i++)
+                {
+                        int a = facets[i][0];
+                        int b = facets[i][1];
+                        int c = facets[i][2];
 
-			//int da = colours[a] * num_nodes + degree[a];
-			//int db = colours[b] * num_nodes + degree[b];
-			//int dc = colours[c] * num_nodes + degree[c];
+                        //int da = colours[a] * num_nodes + degree[a];
+                        //int db = colours[b] * num_nodes + degree[b];
+                        //int dc = colours[c] * num_nodes + degree[c];
 
-			int da = degree[a];
-			int db = degree[b];
-			int dc = degree[c];
+                        int da = degree[a];
+                        int db = degree[b];
+                        int dc = degree[c];
 
-			if (best_degree == (((uint32_t)da << 16) | ((uint32_t)db << 8) | ((uint32_t)dc << 0)))
-				weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, a, b);
+                        if (best_degree == (((uint32_t)da << 16) | ((uint32_t)db << 8) | ((uint32_t)dc << 0)))
+                                weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, a, b);
 
-			if (best_degree == (((uint32_t)da << 0) | ((uint32_t)db << 16) | ((uint32_t)dc << 8)))
-				weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, b, c);
+                        if (best_degree == (((uint32_t)da << 0) | ((uint32_t)db << 16) | ((uint32_t)dc << 8)))
+                                weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, b, c);
 
-			if (best_degree == (((uint32_t)da << 8) | ((uint32_t)db << 0) | ((uint32_t)dc << 16)))
-				weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, c, a);
-		}
-	}
+                        if (best_degree == (((uint32_t)da << 8) | ((uint32_t)db << 0) | ((uint32_t)dc << 16)))
+                                weinberg_coloured(num_nodes, num_edges, common, colours, best_code, canonical_labelling, c, a);
+                }
+        }
 
-	for (int i = num_nodes-1;i>=0;i--)
-		canonical_labelling[i+1] = (canonical_labelling[i] % num_nodes) + 1;
-	canonical_labelling[0] = 0;
+        for (int i = num_nodes-1;i>=0;i--)
+                canonical_labelling[i+1] = (canonical_labelling[i] % num_nodes) + 1;
+        canonical_labelling[0] = 0;
 
-	uint64_t hash = 0;
-	for (int i = 0;i<2 * num_edges;i++)
-	{
-		uint64_t e = best_code[i];
-		e += i % 8;
-		e &= 0xF;
-		e <<= (4 * i) % 64;
-		hash ^= e;
-	}
+        uint64_t hash = 0;
+        for (int i = 0;i<2 * num_edges;i++)
+        {
+                uint64_t e = best_code[i];
+                e += i % 8;
+                e &= 0xF;
+                e <<= (4 * i) % 64;
+                hash ^= e;
+        }
 
-	*p_hash = hash;
-	return PTM_NO_ERROR;
+        *p_hash = hash;
+        return PTM_NO_ERROR;
 }
 
 }
diff --git a/src/USER-PTM/ptm_constants.h b/src/USER-PTM/ptm_constants.h
index f607a9132d..c3882f622c 100644
--- a/src/USER-PTM/ptm_constants.h
+++ b/src/USER-PTM/ptm_constants.h
@@ -15,45 +15,45 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 //------------------------------------
 //    definitions
 //------------------------------------
-#define PTM_NO_ERROR	0
+#define PTM_NO_ERROR        0
 
 
-#define PTM_CHECK_FCC		(1 << 0)
-#define PTM_CHECK_HCP		(1 << 1)
-#define PTM_CHECK_BCC		(1 << 2)
-#define PTM_CHECK_ICO		(1 << 3)
-#define PTM_CHECK_SC		(1 << 4)
-#define PTM_CHECK_DCUB		(1 << 5)
-#define PTM_CHECK_DHEX		(1 << 6)
-#define PTM_CHECK_GRAPHENE	(1 << 7)
-#define PTM_CHECK_DEFAULT	(PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
-#define PTM_CHECK_ALL	(PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX | PTM_CHECK_GRAPHENE)
+#define PTM_CHECK_FCC                (1 << 0)
+#define PTM_CHECK_HCP                (1 << 1)
+#define PTM_CHECK_BCC                (1 << 2)
+#define PTM_CHECK_ICO                (1 << 3)
+#define PTM_CHECK_SC                (1 << 4)
+#define PTM_CHECK_DCUB                (1 << 5)
+#define PTM_CHECK_DHEX                (1 << 6)
+#define PTM_CHECK_GRAPHENE        (1 << 7)
+#define PTM_CHECK_DEFAULT        (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
+#define PTM_CHECK_ALL        (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX | PTM_CHECK_GRAPHENE)
 
-#define PTM_MATCH_NONE		0
-#define PTM_MATCH_FCC		1
-#define PTM_MATCH_HCP		2
-#define PTM_MATCH_BCC		3
-#define PTM_MATCH_ICO		4
-#define PTM_MATCH_SC		5
-#define PTM_MATCH_DCUB		6
-#define PTM_MATCH_DHEX		7
-#define PTM_MATCH_GRAPHENE	8
+#define PTM_MATCH_NONE                0
+#define PTM_MATCH_FCC                1
+#define PTM_MATCH_HCP                2
+#define PTM_MATCH_BCC                3
+#define PTM_MATCH_ICO                4
+#define PTM_MATCH_SC                5
+#define PTM_MATCH_DCUB                6
+#define PTM_MATCH_DHEX                7
+#define PTM_MATCH_GRAPHENE        8
 
-#define PTM_ALLOY_NONE		0
-#define PTM_ALLOY_PURE		1
-#define PTM_ALLOY_L10		2
-#define PTM_ALLOY_L12_CU	3
-#define PTM_ALLOY_L12_AU	4
-#define PTM_ALLOY_B2		5
-#define PTM_ALLOY_SIC		6
-#define PTM_ALLOY_BN		7
+#define PTM_ALLOY_NONE                0
+#define PTM_ALLOY_PURE                1
+#define PTM_ALLOY_L10                2
+#define PTM_ALLOY_L12_CU        3
+#define PTM_ALLOY_L12_AU        4
+#define PTM_ALLOY_B2                5
+#define PTM_ALLOY_SIC                6
+#define PTM_ALLOY_BN                7
 
 
 #define PTM_MAX_INPUT_POINTS 19
-#define PTM_MAX_NBRS	16
-#define PTM_MAX_POINTS	(PTM_MAX_NBRS + 1)
-#define PTM_MAX_FACETS	28	//2 * PTM_MAX_NBRS - 4
-#define PTM_MAX_EDGES   42	//3 * PTM_MAX_NBRS - 6
+#define PTM_MAX_NBRS        16
+#define PTM_MAX_POINTS        (PTM_MAX_NBRS + 1)
+#define PTM_MAX_FACETS        28        //2 * PTM_MAX_NBRS - 4
+#define PTM_MAX_EDGES   42        //3 * PTM_MAX_NBRS - 6
 
 
 //------------------------------------
@@ -86,132 +86,132 @@ const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS
 //these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
 
 const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {
-								{          0,          0,          0 },
-								{  sqrt(2)/2,  sqrt(2)/2,          0 },
-								{          0,  sqrt(2)/2,  sqrt(2)/2 },
-								{  sqrt(2)/2,          0,  sqrt(2)/2 },
-								{ -sqrt(2)/2, -sqrt(2)/2,          0 },
-								{          0, -sqrt(2)/2, -sqrt(2)/2 },
-								{ -sqrt(2)/2,          0, -sqrt(2)/2 },
-								{ -sqrt(2)/2,  sqrt(2)/2,          0 },
-								{          0, -sqrt(2)/2,  sqrt(2)/2 },
-								{ -sqrt(2)/2,          0,  sqrt(2)/2 },
-								{  sqrt(2)/2, -sqrt(2)/2,          0 },
-								{          0,  sqrt(2)/2, -sqrt(2)/2 },
-								{  sqrt(2)/2,          0, -sqrt(2)/2 },
+                                                                {          0,          0,          0 },
+                                                                {  sqrt(2)/2,  sqrt(2)/2,          0 },
+                                                                {          0,  sqrt(2)/2,  sqrt(2)/2 },
+                                                                {  sqrt(2)/2,          0,  sqrt(2)/2 },
+                                                                { -sqrt(2)/2, -sqrt(2)/2,          0 },
+                                                                {          0, -sqrt(2)/2, -sqrt(2)/2 },
+                                                                { -sqrt(2)/2,          0, -sqrt(2)/2 },
+                                                                { -sqrt(2)/2,  sqrt(2)/2,          0 },
+                                                                {          0, -sqrt(2)/2,  sqrt(2)/2 },
+                                                                { -sqrt(2)/2,          0,  sqrt(2)/2 },
+                                                                {  sqrt(2)/2, -sqrt(2)/2,          0 },
+                                                                {          0,  sqrt(2)/2, -sqrt(2)/2 },
+                                                                {  sqrt(2)/2,          0, -sqrt(2)/2 },
 };
 
 const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {
-								{          0,          0,          0 },
-								{        0.5, -sqrt(3)/2,          0 },
-								{         -1,          0,          0 },
-								{       -0.5,  sqrt(3)/6, -sqrt(6)/3 },
-								{        0.5,  sqrt(3)/6, -sqrt(6)/3 },
-								{          0, -sqrt(3)/3, -sqrt(6)/3 },
-								{       -0.5,  sqrt(3)/2,          0 },
-								{        0.5,  sqrt(3)/2,          0 },
-								{          1,          0,          0 },
-								{       -0.5, -sqrt(3)/2,          0 },
-								{          0, -sqrt(3)/3,  sqrt(6)/3 },
-								{        0.5,  sqrt(3)/6,  sqrt(6)/3 },
-								{       -0.5,  sqrt(3)/6,  sqrt(6)/3 },
+                                                                {          0,          0,          0 },
+                                                                {        0.5, -sqrt(3)/2,          0 },
+                                                                {         -1,          0,          0 },
+                                                                {       -0.5,  sqrt(3)/6, -sqrt(6)/3 },
+                                                                {        0.5,  sqrt(3)/6, -sqrt(6)/3 },
+                                                                {          0, -sqrt(3)/3, -sqrt(6)/3 },
+                                                                {       -0.5,  sqrt(3)/2,          0 },
+                                                                {        0.5,  sqrt(3)/2,          0 },
+                                                                {          1,          0,          0 },
+                                                                {       -0.5, -sqrt(3)/2,          0 },
+                                                                {          0, -sqrt(3)/3,  sqrt(6)/3 },
+                                                                {        0.5,  sqrt(3)/6,  sqrt(6)/3 },
+                                                                {       -0.5,  sqrt(3)/6,  sqrt(6)/3 },
 };
 
 const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {
-								{                0,                0,                0 },
-								{ 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
-								{ 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
-								{ 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
-								{ 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
-								{ 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
-								{ 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
-								{ 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
-								{ 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
-								{   14*sqrt(3)/3-7,                0,                0 },
-								{   7-14*sqrt(3)/3,                0,                0 },
-								{                0,   14*sqrt(3)/3-7,                0 },
-								{                0,   7-14*sqrt(3)/3,                0 },
-								{                0,                0,   14*sqrt(3)/3-7 },
-								{                0,                0,   7-14*sqrt(3)/3 },
+                                                                {                0,                0,                0 },
+                                                                { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
+                                                                { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
+                                                                { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
+                                                                { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
+                                                                { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
+                                                                { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
+                                                                { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
+                                                                { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
+                                                                {   14*sqrt(3)/3-7,                0,                0 },
+                                                                {   7-14*sqrt(3)/3,                0,                0 },
+                                                                {                0,   14*sqrt(3)/3-7,                0 },
+                                                                {                0,   7-14*sqrt(3)/3,                0 },
+                                                                {                0,                0,   14*sqrt(3)/3-7 },
+                                                                {                0,                0,   7-14*sqrt(3)/3 },
 };
 
 const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {
-								{                     0,                     0,                     0 },
-								{                     0,                     0,                     1 },
-								{                     0,                     0,                    -1 },
-								{ -sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
-								{  sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
-								{                     0,          -2*sqrt(5)/5,            -sqrt(5)/5 },
-								{                     0,           2*sqrt(5)/5,             sqrt(5)/5 },
-								{  sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
-								{ -sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
-								{ -sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
-								{  sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
-								{  sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
-								{ -sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
+                                                                {                     0,                     0,                     0 },
+                                                                {                     0,                     0,                     1 },
+                                                                {                     0,                     0,                    -1 },
+                                                                { -sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
+                                                                {  sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
+                                                                {                     0,          -2*sqrt(5)/5,            -sqrt(5)/5 },
+                                                                {                     0,           2*sqrt(5)/5,             sqrt(5)/5 },
+                                                                {  sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
+                                                                { -sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
+                                                                { -sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
+                                                                {  sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
+                                                                {  sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
+                                                                { -sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
 };
 
 const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {
-								{  0,  0,  0 },
-								{  0,  0, -1 },
-								{  0,  0,  1 },
-								{  0, -1,  0 },
-								{  0,  1,  0 },
-								{ -1,  0,  0 },
-								{  1,  0,  0 },
+                                                                {  0,  0,  0 },
+                                                                {  0,  0, -1 },
+                                                                {  0,  0,  1 },
+                                                                {  0, -1,  0 },
+                                                                {  0,  1,  0 },
+                                                                { -1,  0,  0 },
+                                                                {  1,  0,  0 },
 };
 
 const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {
-								{                      0,                      0,                      0 },
-								{  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-								{  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-								{ -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-								{ -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-								{                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-								{  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-								{ -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-								{ -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-								{ -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-								{ -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-								{                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0,                      0,                      0 },
+                                                                {  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+                                                                {  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+                                                                { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
+                                                                { -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+                                                                { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
+                                                                { -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
+                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
 };
 
 const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {
-								{                                   0,                                   0,                                   0 },
-								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-								{                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-								{      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-								{       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-								{                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-								{       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-								{      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {                                   0,                                   0,                                   0 },
+                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
+                                                                {                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
+                                                                {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
+                                                                {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
+                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
 };
 
 const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
-								{                    0,                    0,                    0 },
-								{                    0,  -3./11+6*sqrt(3)/11,                    0 },
-								{  -3*sqrt(3)/22+9./11,  -3*sqrt(3)/11+3./22,                    0 },
-								{  -9./11+3*sqrt(3)/22,  -3*sqrt(3)/11+3./22,                    0 },
-								{  -9./11+3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
-								{  -3*sqrt(3)/22+9./11,  -9./22+9*sqrt(3)/11,                    0 },
-								{ -3*sqrt(3)/11+18./11,                    0,                    0 },
-								{  -3*sqrt(3)/22+9./11,  -9*sqrt(3)/11+9./22,                    0 },
-								{  -9./11+3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
-								{ -18./11+3*sqrt(3)/11,                    0,                    0 },
+                                                                {                    0,                    0,                    0 },
+                                                                {                    0,  -3./11+6*sqrt(3)/11,                    0 },
+                                                                {  -3*sqrt(3)/22+9./11,  -3*sqrt(3)/11+3./22,                    0 },
+                                                                {  -9./11+3*sqrt(3)/22,  -3*sqrt(3)/11+3./22,                    0 },
+                                                                {  -9./11+3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
+                                                                {  -3*sqrt(3)/22+9./11,  -9./22+9*sqrt(3)/11,                    0 },
+                                                                { -3*sqrt(3)/11+18./11,                    0,                    0 },
+                                                                {  -3*sqrt(3)/22+9./11,  -9*sqrt(3)/11+9./22,                    0 },
+                                                                {  -9./11+3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
+                                                                { -18./11+3*sqrt(3)/11,                    0,                    0 },
 };
 
 #endif
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp
index e7f93eea06..fb0c95201b 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.cpp
+++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp
@@ -24,351 +24,351 @@ namespace ptm {
 
 static double norm_squared(double* p)
 {
-	double x = p[0];
-	double y = p[1];
-	double z = p[2];
+        double x = p[0];
+        double y = p[1];
+        double z = p[2];
 
-	return x*x + y*y + z*z;
+        return x*x + y*y + z*z;
 }
 
 static double dot_product(const double* a, const double* b)
 {
-	return a[0]*b[0] + a[1]*b[1] + a[2]*b[2];
+        return a[0]*b[0] + a[1]*b[1] + a[2]*b[2];
 }
 
 static void cross_product(double* a, double* b, double* c)
 {
-	c[0] = a[1] * b[2] - a[2] * b[1];
-	c[1] = a[2] * b[0] - a[0] * b[2];
-	c[2] = a[0] * b[1] - a[1] * b[0];
+        c[0] = a[1] * b[2] - a[2] * b[1];
+        c[1] = a[2] * b[0] - a[0] * b[2];
+        c[2] = a[0] * b[1] - a[1] * b[0];
 }
 
 static void calculate_plane_normal(const double (*points)[3], int a, int b, int c, double* plane_normal)
 {
-	double u[3] = {	points[b][0] - points[a][0],
-			points[b][1] - points[a][1],
-			points[b][2] - points[a][2]	};
+        double u[3] = {        points[b][0] - points[a][0],
+                        points[b][1] - points[a][1],
+                        points[b][2] - points[a][2]        };
 
-	double v[3] = {	points[c][0] - points[a][0],
-			points[c][1] - points[a][1],
-			points[c][2] - points[a][2]	};
+        double v[3] = {        points[c][0] - points[a][0],
+                        points[c][1] - points[a][1],
+                        points[c][2] - points[a][2]        };
 
-	cross_product(u, v, plane_normal);
-	double norm = sqrt(norm_squared(plane_normal));
-	plane_normal[0] /= norm;
-	plane_normal[1] /= norm;
-	plane_normal[2] /= norm;
+        cross_product(u, v, plane_normal);
+        double norm = sqrt(norm_squared(plane_normal));
+        plane_normal[0] /= norm;
+        plane_normal[1] /= norm;
+        plane_normal[2] /= norm;
 }
 
 static double point_plane_distance(const double* w, const double* plane_point, const double* plane_cross)
 {
-	return	  plane_cross[0] * (plane_point[0] - w[0])
-		+ plane_cross[1] * (plane_point[1] - w[1])
-		+ plane_cross[2] * (plane_point[2] - w[2]);
+        return          plane_cross[0] * (plane_point[0] - w[0])
+                + plane_cross[1] * (plane_point[1] - w[1])
+                + plane_cross[2] * (plane_point[2] - w[2]);
 }
 
 static bool calc_max_extent(int num_points, const double (*points)[3], int* min_index, int* max_index)
 {
-	for (int j=0;j<3;j++)
-	{
-		double dmin = DBL_MAX, dmax = -DBL_MAX;
-		int imin = 0, imax = 0;
+        for (int j=0;j<3;j++)
+        {
+                double dmin = DBL_MAX, dmax = -DBL_MAX;
+                int imin = 0, imax = 0;
 
-		for (int i = 0;i<num_points;i++)
-		{
-			double d = points[i][j];
-			if (d < dmin)
-			{
-				dmin = d;
-				imin = i;
-			}
-			if (d > dmax)
-			{
-				dmax = d;
-				imax = i;
-			}
-		}
+                for (int i = 0;i<num_points;i++)
+                {
+                        double d = points[i][j];
+                        if (d < dmin)
+                        {
+                                dmin = d;
+                                imin = i;
+                        }
+                        if (d > dmax)
+                        {
+                                dmax = d;
+                                imax = i;
+                        }
+                }
 
-		if (imin == imax)
-			return false;	//degenerate point set
+                if (imin == imax)
+                        return false;        //degenerate point set
 
-		min_index[j] = imin;
-		max_index[j] = imax;
-	}
+                min_index[j] = imin;
+                max_index[j] = imax;
+        }
 
-	return true;
+        return true;
 }
 
 static bool find_third_point(int num_points, const double (*points)[3], int a, int b, int* p_c)
 {
-	const double* x1 = points[a];
-	const double* x2 = points[b];
+        const double* x1 = points[a];
+        const double* x2 = points[b];
 
-	double x2x1[3] = {x2[0] - x1[0], x2[1] - x1[1], x2[2] - x1[2]};
-	double ns_x2x1 = norm_squared(x2x1);
+        double x2x1[3] = {x2[0] - x1[0], x2[1] - x1[1], x2[2] - x1[2]};
+        double ns_x2x1 = norm_squared(x2x1);
 
-	int bi = -1;
-	double max_dist = 0.0;
-	for (int i = 0;i<num_points;i++)
-	{
-		if (i == a || i == b)
-			continue;
+        int bi = -1;
+        double max_dist = 0.0;
+        for (int i = 0;i<num_points;i++)
+        {
+                if (i == a || i == b)
+                        continue;
 
-		const double* x0 = points[i];
+                const double* x0 = points[i];
 
-		double x1x0[3] = {x1[0] - x0[0], x1[1] - x0[1], x1[2] - x0[2]};
-		double dot = dot_product(x1x0, x2x1);
-		double dist = (norm_squared(x1x0) * ns_x2x1 - dot*dot) / ns_x2x1;
+                double x1x0[3] = {x1[0] - x0[0], x1[1] - x0[1], x1[2] - x0[2]};
+                double dot = dot_product(x1x0, x2x1);
+                double dist = (norm_squared(x1x0) * ns_x2x1 - dot*dot) / ns_x2x1;
 
-		if (dist > max_dist)
-		{
-			max_dist = dist;
-			bi = i;
-		}
-	}
+                if (dist > max_dist)
+                {
+                        max_dist = dist;
+                        bi = i;
+                }
+        }
 
-	*p_c = bi;
-	return max_dist > TOLERANCE;
+        *p_c = bi;
+        return max_dist > TOLERANCE;
 }
 
 static bool find_fourth_point(int num_points, const double (*points)[3], int a, int b, int c, int* p_d)
 {
-	double plane_normal[3];
-	calculate_plane_normal(points, a, b, c, plane_normal);
+        double plane_normal[3];
+        calculate_plane_normal(points, a, b, c, plane_normal);
 
 
-	int bi = -1;
-	double max_dist = 0.0;
-	for (int i = 0;i<num_points;i++)
-	{
-		if (i == a || i == b || i == c)
-			continue;
+        int bi = -1;
+        double max_dist = 0.0;
+        for (int i = 0;i<num_points;i++)
+        {
+                if (i == a || i == b || i == c)
+                        continue;
 
-		const double* x0 = points[i];
-		double dist = fabs(point_plane_distance(x0, points[a], plane_normal));
-		if (dist > max_dist)
-		{
-			max_dist = dist;
-			bi = i;
-		}
-	}
+                const double* x0 = points[i];
+                double dist = fabs(point_plane_distance(x0, points[a], plane_normal));
+                if (dist > max_dist)
+                {
+                        max_dist = dist;
+                        bi = i;
+                }
+        }
 
-	*p_d = bi;
-	return max_dist > TOLERANCE;
+        *p_d = bi;
+        return max_dist > TOLERANCE;
 }
 
 static int initial_simplex(int num_points, const double (*points)[3], int* initial_vertices)
 {
-	int min_index[3] = {0};
-	int max_index[3] = {0};
-	if (!calc_max_extent(num_points, points, min_index, max_index))
-		return -1;
+        int min_index[3] = {0};
+        int max_index[3] = {0};
+        if (!calc_max_extent(num_points, points, min_index, max_index))
+                return -1;
 
-	int bi = -1;
-	double max_dist = 0.0;
-	for (int i = 0;i<3;i++)
-	{
-		int a = min_index[i], b = max_index[i];
-		double delta[3] = {	points[a][0] - points[b][0],
-					points[a][1] - points[b][1],
-					points[a][2] - points[b][2]	};
-		double dist = norm_squared(delta);
-		if (dist > max_dist)
-		{
-			bi = i;
-			max_dist = dist;
-		}
-	}
+        int bi = -1;
+        double max_dist = 0.0;
+        for (int i = 0;i<3;i++)
+        {
+                int a = min_index[i], b = max_index[i];
+                double delta[3] = {        points[a][0] - points[b][0],
+                                        points[a][1] - points[b][1],
+                                        points[a][2] - points[b][2]        };
+                double dist = norm_squared(delta);
+                if (dist > max_dist)
+                {
+                        bi = i;
+                        max_dist = dist;
+                }
+        }
 
-	//first two points are (a, b)
-	int a = min_index[bi], b = max_index[bi], c = -1, d = -1;
+        //first two points are (a, b)
+        int a = min_index[bi], b = max_index[bi], c = -1, d = -1;
 
-	if (!find_third_point(num_points, points, a, b, &c))
-		return -2;
+        if (!find_third_point(num_points, points, a, b, &c))
+                return -2;
 
-	if (!find_fourth_point(num_points, points, a, b, c, &d))
-		return -3;
+        if (!find_fourth_point(num_points, points, a, b, c, &d))
+                return -3;
 
-	initial_vertices[0] = a;
-	initial_vertices[1] = b;
-	initial_vertices[2] = c;
-	initial_vertices[3] = d;
-	return 0;
+        initial_vertices[0] = a;
+        initial_vertices[1] = b;
+        initial_vertices[2] = c;
+        initial_vertices[3] = d;
+        return 0;
 }
 
 static bool visible(const double* w, const double* plane_point, const double* plane_normal)
 {
-	return point_plane_distance(w, plane_point, plane_normal) > 0;
+        return point_plane_distance(w, plane_point, plane_normal) > 0;
 }
 
 void add_facet(const double (*points)[3], int a, int b, int c, int8_t* facet, double* plane_normal, double* barycentre)
 {
-	calculate_plane_normal(points, a, b, c, plane_normal);
-	if (visible(barycentre, points[a], plane_normal))
-	{
-		plane_normal[0] = -plane_normal[0];
-		plane_normal[1] = -plane_normal[1];
-		plane_normal[2] = -plane_normal[2];
+        calculate_plane_normal(points, a, b, c, plane_normal);
+        if (visible(barycentre, points[a], plane_normal))
+        {
+                plane_normal[0] = -plane_normal[0];
+                plane_normal[1] = -plane_normal[1];
+                plane_normal[2] = -plane_normal[2];
 
-		facet[0] = b;
-		facet[1] = a;
-		facet[2] = c;
-	}
-	else
-	{
-		facet[0] = a;
-		facet[1] = b;
-		facet[2] = c;
-	}
+                facet[0] = b;
+                facet[1] = a;
+                facet[2] = c;
+        }
+        else
+        {
+                facet[0] = a;
+                facet[1] = b;
+                facet[2] = c;
+        }
 }
 
 static int initialize_convex_hull(int num_points, const double (*points)[3], int8_t facets[][3], double plane_normal[][3], bool* processed, int* initial_vertices, double* barycentre)
 {
-	memset(processed, 0, PTM_MAX_POINTS * sizeof(bool));
-	memset(barycentre, 0, 3 * sizeof(double));
-	int ret = initial_simplex(num_points, points, initial_vertices);
-	if (ret != 0)
-		return ret;
+        memset(processed, 0, PTM_MAX_POINTS * sizeof(bool));
+        memset(barycentre, 0, 3 * sizeof(double));
+        int ret = initial_simplex(num_points, points, initial_vertices);
+        if (ret != 0)
+                return ret;
 
-	for (int i = 0;i<4;i++)
-	{
-		int a = initial_vertices[i];
-		processed[a] = true;
+        for (int i = 0;i<4;i++)
+        {
+                int a = initial_vertices[i];
+                processed[a] = true;
 
-		barycentre[0] += points[a][0];
-		barycentre[1] += points[a][1];
-		barycentre[2] += points[a][2];
-	}
-	barycentre[0] /= 4;
-	barycentre[1] /= 4;
-	barycentre[2] /= 4;
+                barycentre[0] += points[a][0];
+                barycentre[1] += points[a][1];
+                barycentre[2] += points[a][2];
+        }
+        barycentre[0] /= 4;
+        barycentre[1] /= 4;
+        barycentre[2] /= 4;
 
-	add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[2], facets[0], plane_normal[0], barycentre);
-	add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[3], facets[1], plane_normal[1], barycentre);
-	add_facet(points, initial_vertices[0], initial_vertices[2], initial_vertices[3], facets[2], plane_normal[2], barycentre);
-	add_facet(points, initial_vertices[1], initial_vertices[2], initial_vertices[3], facets[3], plane_normal[3], barycentre);
-	return 0;
+        add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[2], facets[0], plane_normal[0], barycentre);
+        add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[3], facets[1], plane_normal[1], barycentre);
+        add_facet(points, initial_vertices[0], initial_vertices[2], initial_vertices[3], facets[2], plane_normal[2], barycentre);
+        add_facet(points, initial_vertices[1], initial_vertices[2], initial_vertices[3], facets[3], plane_normal[3], barycentre);
+        return 0;
 }
 
 int get_convex_hull(int num_points, const double (*points)[3], convexhull_t* ch, int8_t simplex[][3])
 {
-	assert(	num_points == PTM_NUM_POINTS_FCC
-		|| num_points == PTM_NUM_POINTS_HCP
-		|| num_points == PTM_NUM_POINTS_BCC
-		|| num_points == PTM_NUM_POINTS_ICO
-		|| num_points == PTM_NUM_POINTS_SC
-		|| num_points == PTM_NUM_POINTS_DCUB
-		|| num_points == PTM_NUM_POINTS_DHEX);
+        assert(        num_points == PTM_NUM_POINTS_FCC
+                || num_points == PTM_NUM_POINTS_HCP
+                || num_points == PTM_NUM_POINTS_BCC
+                || num_points == PTM_NUM_POINTS_ICO
+                || num_points == PTM_NUM_POINTS_SC
+                || num_points == PTM_NUM_POINTS_DCUB
+                || num_points == PTM_NUM_POINTS_DHEX);
 
-	int ret = 0;
-	int num_prev = ch->num_prev;
-	ch->num_prev = num_points;
-	if (!ch->ok || 0)
-	{
-		ret = initialize_convex_hull(num_points, points, ch->facets, ch->plane_normal, ch->processed, ch->initial_vertices, ch->barycentre);
-		if (ret != 0)
-			return ret;
+        int ret = 0;
+        int num_prev = ch->num_prev;
+        ch->num_prev = num_points;
+        if (!ch->ok || 0)
+        {
+                ret = initialize_convex_hull(num_points, points, ch->facets, ch->plane_normal, ch->processed, ch->initial_vertices, ch->barycentre);
+                if (ret != 0)
+                        return ret;
 
-		ch->num_facets = 4;
-		num_prev = 0;
-	}
+                ch->num_facets = 4;
+                num_prev = 0;
+        }
 
-	for (int i = num_prev;i<num_points;i++)
-	{
-		if (ch->processed[i])
-			continue;
-		ch->processed[i] = true;
+        for (int i = num_prev;i<num_points;i++)
+        {
+                if (ch->processed[i])
+                        continue;
+                ch->processed[i] = true;
 
-		int num_to_add = 0;
-		int8_t to_add[PTM_MAX_FACETS][3];
-		int8_t edge_visible[PTM_MAX_POINTS][PTM_MAX_POINTS];
-		memset(edge_visible, 0, sizeof(int8_t) * PTM_MAX_POINTS * PTM_MAX_POINTS);
-		for (int j = 0;j<ch->num_facets;j++)
-		{
-			int a = ch->facets[j][0];
-			int b = ch->facets[j][1];
-			int c = ch->facets[j][2];
+                int num_to_add = 0;
+                int8_t to_add[PTM_MAX_FACETS][3];
+                int8_t edge_visible[PTM_MAX_POINTS][PTM_MAX_POINTS];
+                memset(edge_visible, 0, sizeof(int8_t) * PTM_MAX_POINTS * PTM_MAX_POINTS);
+                for (int j = 0;j<ch->num_facets;j++)
+                {
+                        int a = ch->facets[j][0];
+                        int b = ch->facets[j][1];
+                        int c = ch->facets[j][2];
 
-			int u = 0, v = 0, w = 0;
+                        int u = 0, v = 0, w = 0;
 
-			double distance = point_plane_distance(points[i], points[a], ch->plane_normal[j]);
-			bool vis = distance > TOLERANCE;
-			if (vis)
-			{
-				u = edge_visible[a][b] |= VISIBLE;
-				edge_visible[b][a] |= VISIBLE;
+                        double distance = point_plane_distance(points[i], points[a], ch->plane_normal[j]);
+                        bool vis = distance > TOLERANCE;
+                        if (vis)
+                        {
+                                u = edge_visible[a][b] |= VISIBLE;
+                                edge_visible[b][a] |= VISIBLE;
 
-				v = edge_visible[b][c] |= VISIBLE;
-				edge_visible[c][b] |= VISIBLE;
+                                v = edge_visible[b][c] |= VISIBLE;
+                                edge_visible[c][b] |= VISIBLE;
 
-				w = edge_visible[c][a] |= VISIBLE;
-				edge_visible[a][c] |= VISIBLE;
+                                w = edge_visible[c][a] |= VISIBLE;
+                                edge_visible[a][c] |= VISIBLE;
 
-				memcpy(ch->facets[j], ch->facets[ch->num_facets-1], 3 * sizeof(int8_t));
-				memcpy(ch->plane_normal[j], ch->plane_normal[ch->num_facets-1], 3 * sizeof(double));
-				ch->num_facets--;
-				j--;
-			}
-			else
-			{
-				u = edge_visible[a][b] |= INVISIBLE;
-				edge_visible[b][a] |= INVISIBLE;
+                                memcpy(ch->facets[j], ch->facets[ch->num_facets-1], 3 * sizeof(int8_t));
+                                memcpy(ch->plane_normal[j], ch->plane_normal[ch->num_facets-1], 3 * sizeof(double));
+                                ch->num_facets--;
+                                j--;
+                        }
+                        else
+                        {
+                                u = edge_visible[a][b] |= INVISIBLE;
+                                edge_visible[b][a] |= INVISIBLE;
 
-				v = edge_visible[b][c] |= INVISIBLE;
-				edge_visible[c][b] |= INVISIBLE;
+                                v = edge_visible[b][c] |= INVISIBLE;
+                                edge_visible[c][b] |= INVISIBLE;
 
-				w = edge_visible[c][a] |= INVISIBLE;
-				edge_visible[a][c] |= INVISIBLE;
-			}
+                                w = edge_visible[c][a] |= INVISIBLE;
+                                edge_visible[a][c] |= INVISIBLE;
+                        }
 
-			if (u == BOTH)
-			{
-				to_add[num_to_add][0] = i;
-				to_add[num_to_add][1] = a;
-				to_add[num_to_add][2] = b;
-				num_to_add++;
-			}
+                        if (u == BOTH)
+                        {
+                                to_add[num_to_add][0] = i;
+                                to_add[num_to_add][1] = a;
+                                to_add[num_to_add][2] = b;
+                                num_to_add++;
+                        }
 
-			if (v == BOTH)
-			{
-				to_add[num_to_add][0] = i;
-				to_add[num_to_add][1] = b;
-				to_add[num_to_add][2] = c;
-				num_to_add++;
-			}
+                        if (v == BOTH)
+                        {
+                                to_add[num_to_add][0] = i;
+                                to_add[num_to_add][1] = b;
+                                to_add[num_to_add][2] = c;
+                                num_to_add++;
+                        }
 
-			if (w == BOTH)
-			{
-				to_add[num_to_add][0] = i;
-				to_add[num_to_add][1] = c;
-				to_add[num_to_add][2] = a;
-				num_to_add++;
-			}
-		}
+                        if (w == BOTH)
+                        {
+                                to_add[num_to_add][0] = i;
+                                to_add[num_to_add][1] = c;
+                                to_add[num_to_add][2] = a;
+                                num_to_add++;
+                        }
+                }
 
-		for (int j = 0;j<num_to_add;j++)
-		{
-			if (ch->num_facets >= PTM_MAX_FACETS)
-				return -4;
+                for (int j = 0;j<num_to_add;j++)
+                {
+                        if (ch->num_facets >= PTM_MAX_FACETS)
+                                return -4;
 
-			add_facet(points, to_add[j][0], to_add[j][1], to_add[j][2], ch->facets[ch->num_facets], ch->plane_normal[ch->num_facets], ch->barycentre); ch->num_facets++;
-		}
-	}
+                        add_facet(points, to_add[j][0], to_add[j][1], to_add[j][2], ch->facets[ch->num_facets], ch->plane_normal[ch->num_facets], ch->barycentre); ch->num_facets++;
+                }
+        }
 
-	for (int i=0;i<ch->num_facets;i++)
-	{
-		int a = ch->facets[i][0];
-		int b = ch->facets[i][1];
-		int c = ch->facets[i][2];
-		if (a == 0 || b == 0 || c == 0)
-			return 1;		//central atom contained in convex hull
+        for (int i=0;i<ch->num_facets;i++)
+        {
+                int a = ch->facets[i][0];
+                int b = ch->facets[i][1];
+                int c = ch->facets[i][2];
+                if (a == 0 || b == 0 || c == 0)
+                        return 1;                //central atom contained in convex hull
 
-		simplex[i][0] = a - 1;
-		simplex[i][1] = b - 1;
-		simplex[i][2] = c - 1;
-	}
+                simplex[i][0] = a - 1;
+                simplex[i][1] = b - 1;
+                simplex[i][2] = c - 1;
+        }
 
-	return ret;
+        return ret;
 }
 
 }
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.h b/src/USER-PTM/ptm_convex_hull_incremental.h
index da4a810676..1d51ae4dec 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.h
+++ b/src/USER-PTM/ptm_convex_hull_incremental.h
@@ -19,14 +19,14 @@ namespace ptm {
 
 typedef struct
 {
-	int8_t facets[PTM_MAX_FACETS][3];
-	double plane_normal[PTM_MAX_FACETS][3];
-	bool processed[PTM_MAX_POINTS];
-	int initial_vertices[4];
-	double barycentre[3];
-	int num_facets;
-	int num_prev;
-	bool ok;
+        int8_t facets[PTM_MAX_FACETS][3];
+        double plane_normal[PTM_MAX_FACETS][3];
+        bool processed[PTM_MAX_POINTS];
+        int initial_vertices[4];
+        double barycentre[3];
+        int num_facets;
+        int num_prev;
+        bool ok;
 
 } convexhull_t;
 
diff --git a/src/USER-PTM/ptm_deformation_gradient.cpp b/src/USER-PTM/ptm_deformation_gradient.cpp
index afa592f2c4..2715c21aab 100644
--- a/src/USER-PTM/ptm_deformation_gradient.cpp
+++ b/src/USER-PTM/ptm_deformation_gradient.cpp
@@ -13,36 +13,36 @@ namespace ptm {
 
 void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res)
 {
-	for (int i = 0;i<3;i++)
-	{
-		for (int j = 0;j<3;j++)
-		{
-			double acc = 0.0;
-			for (int k = 0;k<num_points;k++)
-				acc += penrose[k][j] * normalized[mapping[k]][i];
+        for (int i = 0;i<3;i++)
+        {
+                for (int j = 0;j<3;j++)
+                {
+                        double acc = 0.0;
+                        for (int k = 0;k<num_points;k++)
+                                acc += penrose[k][j] * normalized[mapping[k]][i];
 
-			F[i*3 + j] = acc;
-		}
-	}
+                        F[i*3 + j] = acc;
+                }
+        }
 
-	res[0] = 0;
-	res[1] = 0;
-	res[2] = 0;
+        res[0] = 0;
+        res[1] = 0;
+        res[2] = 0;
 
-	for (int k = 0;k<num_points;k++)
-	{
-		for (int i = 0;i<3;i++)
-		{
-			double acc = 0.0;
-			for (int j = 0;j<3;j++)
-			{
-				acc += F[i*3 + j] * ideal_points[k][j];
-			}
+        for (int k = 0;k<num_points;k++)
+        {
+                for (int i = 0;i<3;i++)
+                {
+                        double acc = 0.0;
+                        for (int j = 0;j<3;j++)
+                        {
+                                acc += F[i*3 + j] * ideal_points[k][j];
+                        }
 
-			double delta = acc - normalized[mapping[k]][i];
-			res[i] += delta * delta;
-		}
-	}
+                        double delta = acc - normalized[mapping[k]][i];
+                        res[i] += delta * delta;
+                }
+        }
 }
 
 }
diff --git a/src/USER-PTM/ptm_deformation_gradient.h b/src/USER-PTM/ptm_deformation_gradient.h
index 2a6f8693ea..546efab437 100644
--- a/src/USER-PTM/ptm_deformation_gradient.h
+++ b/src/USER-PTM/ptm_deformation_gradient.h
@@ -18,243 +18,243 @@ namespace ptm {
 void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res);
 
 const double penrose_sc[PTM_NUM_POINTS_SC][3] = {
-	{    0,    0,    0 },
-	{    0,    0, -0.5 },
-	{    0,    0,  0.5 },
-	{    0, -0.5,    0 },
-	{    0,  0.5,    0 },
-	{ -0.5,    0,    0 },
-	{  0.5,    0,    0 },
+        {    0,    0,    0 },
+        {    0,    0, -0.5 },
+        {    0,    0,  0.5 },
+        {    0, -0.5,    0 },
+        {    0,  0.5,    0 },
+        { -0.5,    0,    0 },
+        {  0.5,    0,    0 },
 };
 
 const double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
-	{          0,          0,          0 },
-	{  sqrt(2)/8,  sqrt(2)/8,          0 },
-	{          0,  sqrt(2)/8,  sqrt(2)/8 },
-	{  sqrt(2)/8,          0,  sqrt(2)/8 },
-	{ -sqrt(2)/8, -sqrt(2)/8,          0 },
-	{          0, -sqrt(2)/8, -sqrt(2)/8 },
-	{ -sqrt(2)/8,          0, -sqrt(2)/8 },
-	{ -sqrt(2)/8,  sqrt(2)/8,          0 },
-	{          0, -sqrt(2)/8,  sqrt(2)/8 },
-	{ -sqrt(2)/8,          0,  sqrt(2)/8 },
-	{  sqrt(2)/8, -sqrt(2)/8,          0 },
-	{          0,  sqrt(2)/8, -sqrt(2)/8 },
-	{  sqrt(2)/8,          0, -sqrt(2)/8 },
+        {          0,          0,          0 },
+        {  sqrt(2)/8,  sqrt(2)/8,          0 },
+        {          0,  sqrt(2)/8,  sqrt(2)/8 },
+        {  sqrt(2)/8,          0,  sqrt(2)/8 },
+        { -sqrt(2)/8, -sqrt(2)/8,          0 },
+        {          0, -sqrt(2)/8, -sqrt(2)/8 },
+        { -sqrt(2)/8,          0, -sqrt(2)/8 },
+        { -sqrt(2)/8,  sqrt(2)/8,          0 },
+        {          0, -sqrt(2)/8,  sqrt(2)/8 },
+        { -sqrt(2)/8,          0,  sqrt(2)/8 },
+        {  sqrt(2)/8, -sqrt(2)/8,          0 },
+        {          0,  sqrt(2)/8, -sqrt(2)/8 },
+        {  sqrt(2)/8,          0, -sqrt(2)/8 },
 };
 
 const double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
-	{           0,           0,           0 },
-	{        1./8,  -sqrt(3)/8,           0 },
-	{       -1./4,           0,           0 },
-	{       -1./8,  sqrt(3)/24, -sqrt(6)/12 },
-	{        1./8,  sqrt(3)/24, -sqrt(6)/12 },
-	{           0, -sqrt(3)/12, -sqrt(6)/12 },
-	{       -1./8,   sqrt(3)/8,           0 },
-	{        1./8,   sqrt(3)/8,           0 },
-	{        1./4,           0,           0 },
-	{       -1./8,  -sqrt(3)/8,           0 },
-	{           0, -sqrt(3)/12,  sqrt(6)/12 },
-	{        1./8,  sqrt(3)/24,  sqrt(6)/12 },
-	{       -1./8,  sqrt(3)/24,  sqrt(6)/12 },
+        {           0,           0,           0 },
+        {        1./8,  -sqrt(3)/8,           0 },
+        {       -1./4,           0,           0 },
+        {       -1./8,  sqrt(3)/24, -sqrt(6)/12 },
+        {        1./8,  sqrt(3)/24, -sqrt(6)/12 },
+        {           0, -sqrt(3)/12, -sqrt(6)/12 },
+        {       -1./8,   sqrt(3)/8,           0 },
+        {        1./8,   sqrt(3)/8,           0 },
+        {        1./4,           0,           0 },
+        {       -1./8,  -sqrt(3)/8,           0 },
+        {           0, -sqrt(3)/12,  sqrt(6)/12 },
+        {        1./8,  sqrt(3)/24,  sqrt(6)/12 },
+        {       -1./8,  sqrt(3)/24,  sqrt(6)/12 },
 };
 
 const double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
-	{           0,           0,           0 },
-	{        1./4,           0,           0 },
-	{       -1./8,  -sqrt(3)/8,           0 },
-	{       -1./8, -sqrt(3)/24, -sqrt(6)/12 },
-	{           0,  sqrt(3)/12, -sqrt(6)/12 },
-	{        1./8, -sqrt(3)/24, -sqrt(6)/12 },
-	{       -1./4,           0,           0 },
-	{       -1./8,   sqrt(3)/8,           0 },
-	{        1./8,   sqrt(3)/8,           0 },
-	{        1./8,  -sqrt(3)/8,           0 },
-	{        1./8, -sqrt(3)/24,  sqrt(6)/12 },
-	{           0,  sqrt(3)/12,  sqrt(6)/12 },
-	{       -1./8, -sqrt(3)/24,  sqrt(6)/12 },
+        {           0,           0,           0 },
+        {        1./4,           0,           0 },
+        {       -1./8,  -sqrt(3)/8,           0 },
+        {       -1./8, -sqrt(3)/24, -sqrt(6)/12 },
+        {           0,  sqrt(3)/12, -sqrt(6)/12 },
+        {        1./8, -sqrt(3)/24, -sqrt(6)/12 },
+        {       -1./4,           0,           0 },
+        {       -1./8,   sqrt(3)/8,           0 },
+        {        1./8,   sqrt(3)/8,           0 },
+        {        1./8,  -sqrt(3)/8,           0 },
+        {        1./8, -sqrt(3)/24,  sqrt(6)/12 },
+        {           0,  sqrt(3)/12,  sqrt(6)/12 },
+        {       -1./8, -sqrt(3)/24,  sqrt(6)/12 },
 };
 
 const double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
-	{                          0,                          0,                          0 },
-	{                          0,                          0,                       0.25 },
-	{                          0,                          0,                      -0.25 },
-	{ -sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
-	{  sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
-	{                          0,                -sqrt(5)/10,                -sqrt(5)/20 },
-	{                          0,                 sqrt(5)/10,                 sqrt(5)/20 },
-	{   sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
-	{  -sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
-	{  -sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
-	{   sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
-	{  sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
-	{ -sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
+        {                          0,                          0,                          0 },
+        {                          0,                          0,                       0.25 },
+        {                          0,                          0,                      -0.25 },
+        { -sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
+        {  sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
+        {                          0,                -sqrt(5)/10,                -sqrt(5)/20 },
+        {                          0,                 sqrt(5)/10,                 sqrt(5)/20 },
+        {   sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
+        {  -sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
+        {  -sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
+        {   sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
+        {  sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
+        { -sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
 };
 
 const double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
-	{                  0,                  0,                   0 },
-	{  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
-	{ -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
-	{  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
-	{ -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
-	{  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
-	{ -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
-	{ -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
-	{  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
-	{  3./28 + sqrt(3)/14,                   0,                   0 },
-	{ -sqrt(3)/14 - 3./28,                   0,                   0 },
-	{                   0,  3./28 + sqrt(3)/14,                   0 },
-	{                   0, -sqrt(3)/14 - 3./28,                   0 },
-	{                   0,                   0,  3./28 + sqrt(3)/14 },
-	{                   0,                   0, -sqrt(3)/14 - 3./28 },
+        {                  0,                  0,                   0 },
+        {  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
+        { -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
+        {  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
+        { -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
+        {  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
+        { -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
+        { -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
+        {  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
+        {  3./28 + sqrt(3)/14,                   0,                   0 },
+        { -sqrt(3)/14 - 3./28,                   0,                   0 },
+        {                   0,  3./28 + sqrt(3)/14,                   0 },
+        {                   0, -sqrt(3)/14 - 3./28,                   0 },
+        {                   0,                   0,  3./28 + sqrt(3)/14 },
+        {                   0,                   0, -sqrt(3)/14 - 3./28 },
 };
 
 const double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
-	{                               0,                                0,                                0 },
-	{  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-	{  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-	{ -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-	{ -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                               0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {                               0,                                0,                                0 },
+        {  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+        { -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+        { -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                               0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
 };
 
 const double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
-	{                                0,                                0,                                0 },
-	{  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-	{  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-	{ -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-	{ -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-	{ -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-	{                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {                                0,                                0,                                0 },
+        {  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+        { -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
+        { -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
+        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
 };
 
 
 const double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
-	{                                        0,                                        0,                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-	{                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {                                        0,                                        0,                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
 };
 
 const double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
-	{                                        0,                                        0,                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-	{                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {                                        0,                                        0,                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
+        {                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
 };
 
 const double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
-	{                                       0,                                       0,                                       0 },
-	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{                                       0,                                       0, -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
-	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
-	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
-	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
-	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{ -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                       0,                                       0 },
-	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{  23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                       0,                                       0 },
-	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
-	{ -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {                                       0,                                       0,                                       0 },
+        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        {                                       0,                                       0, -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
+        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
+        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
+        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
+        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        { -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                       0,                                       0 },
+        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                       0,                                       0 },
+        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
+        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
 };
 
 const double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
-	{                                        0,                                        0,                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-	{                                        0,                                        0,  -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-	{  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-	{  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-	{   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {                                        0,                                        0,                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
+        {                                        0,                                        0,  -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
+        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
+        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
 };
 
 
 const double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
-	{                     0,                     0,                   0 },
-	{                     0,  2./63 + 4*sqrt(3)/63,                   0 },
-	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/63 - 1./63,                   0 },
-	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/63 - 1./63,                   0 },
-	{   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                   0 },
-	{    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                   0 },
-	{  2*sqrt(3)/63 + 4./21,                     0,                   0 },
-	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                   0 },
-	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                   0 },
-	{ -4./21 - 2*sqrt(3)/63,                     0,                   0 },
+        {                     0,                     0,                   0 },
+        {                     0,  2./63 + 4*sqrt(3)/63,                   0 },
+        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/63 - 1./63,                   0 },
+        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/63 - 1./63,                   0 },
+        {   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                   0 },
+        {    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                   0 },
+        {  2*sqrt(3)/63 + 4./21,                     0,                   0 },
+        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                   0 },
+        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                   0 },
+        { -4./21 - 2*sqrt(3)/63,                     0,                   0 },
 };
 
 const double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
-	{                     0,                     0,                    0 },
-	{   -2./21 - sqrt(3)/63,  1./63 + 2*sqrt(3)/63,                    0 },
-	{    sqrt(3)/63 + 2./21,  1./63 + 2*sqrt(3)/63,                    0 },
-	{                     0, -4*sqrt(3)/63 - 2./63,                    0 },
-	{ -4./21 - 2*sqrt(3)/63,                     0,                    0 },
-	{   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                    0 },
-	{    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                    0 },
-	{  2*sqrt(3)/63 + 4./21,                     0,                    0 },
-	{    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                    0 },
-	{   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                    0 },
+        {                     0,                     0,                    0 },
+        {   -2./21 - sqrt(3)/63,  1./63 + 2*sqrt(3)/63,                    0 },
+        {    sqrt(3)/63 + 2./21,  1./63 + 2*sqrt(3)/63,                    0 },
+        {                     0, -4*sqrt(3)/63 - 2./63,                    0 },
+        { -4./21 - 2*sqrt(3)/63,                     0,                    0 },
+        {   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                    0 },
+        {    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                    0 },
+        {  2*sqrt(3)/63 + 4./21,                     0,                    0 },
+        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                    0 },
+        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                    0 },
 };
 
 }
diff --git a/src/USER-PTM/ptm_functions.h b/src/USER-PTM/ptm_functions.h
index 75f444e510..44d3157e95 100644
--- a/src/USER-PTM/ptm_functions.h
+++ b/src/USER-PTM/ptm_functions.h
@@ -24,11 +24,11 @@ extern "C" {
 #endif
 
 
-int ptm_index(	ptm_local_handle_t local_handle,
-		size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
-		int32_t flags, bool output_conventional_orientation, //inputs
-		int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, double* U, double* P, double* p_interatomic_distance, double* p_lattice_constant,
-		size_t* output_indices);	//outputs
+int ptm_index(        ptm_local_handle_t local_handle,
+                size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+                int32_t flags, bool output_conventional_orientation, //inputs
+                int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, double* U, double* P, double* p_interatomic_distance, double* p_lattice_constant,
+                size_t* output_indices);        //outputs
 
 
 #ifdef __cplusplus
diff --git a/src/USER-PTM/ptm_fundamental_mappings.h b/src/USER-PTM/ptm_fundamental_mappings.h
index 0276d5eca0..f5921c9cfb 100644
--- a/src/USER-PTM/ptm_fundamental_mappings.h
+++ b/src/USER-PTM/ptm_fundamental_mappings.h
@@ -33,30 +33,30 @@ namespace ptm {
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_sc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6},
-					{ 0,  3,  4,  2,  1,  5,  6},
-					{ 0,  6,  5,  3,  4,  1,  2},
-					{ 0,  1,  2,  5,  6,  4,  3},
-					{ 0,  1,  2,  6,  5,  3,  4},
-					{ 0,  5,  6,  3,  4,  2,  1},
-					{ 0,  4,  3,  1,  2,  5,  6},
-					{ 0,  3,  4,  5,  6,  1,  2},
-					{ 0,  6,  5,  2,  1,  3,  4},
-					{ 0,  5,  6,  2,  1,  4,  3},
-					{ 0,  3,  4,  6,  5,  2,  1},
-					{ 0,  6,  5,  1,  2,  4,  3},
-					{ 0,  4,  3,  6,  5,  1,  2},
-					{ 0,  4,  3,  5,  6,  2,  1},
-					{ 0,  5,  6,  1,  2,  3,  4},
-					{ 0,  2,  1,  4,  3,  5,  6},
-					{ 0,  2,  1,  5,  6,  3,  4},
-					{ 0,  5,  6,  4,  3,  1,  2},
-					{ 0,  6,  5,  4,  3,  2,  1},
-					{ 0,  2,  1,  6,  5,  4,  3},
-					{ 0,  2,  1,  3,  4,  6,  5},
-					{ 0,  3,  4,  1,  2,  6,  5},
-					{ 0,  4,  3,  2,  1,  6,  5},
-					{ 0,  1,  2,  4,  3,  6,  5},
+                                        { 0,  1,  2,  3,  4,  5,  6},
+                                        { 0,  3,  4,  2,  1,  5,  6},
+                                        { 0,  6,  5,  3,  4,  1,  2},
+                                        { 0,  1,  2,  5,  6,  4,  3},
+                                        { 0,  1,  2,  6,  5,  3,  4},
+                                        { 0,  5,  6,  3,  4,  2,  1},
+                                        { 0,  4,  3,  1,  2,  5,  6},
+                                        { 0,  3,  4,  5,  6,  1,  2},
+                                        { 0,  6,  5,  2,  1,  3,  4},
+                                        { 0,  5,  6,  2,  1,  4,  3},
+                                        { 0,  3,  4,  6,  5,  2,  1},
+                                        { 0,  6,  5,  1,  2,  4,  3},
+                                        { 0,  4,  3,  6,  5,  1,  2},
+                                        { 0,  4,  3,  5,  6,  2,  1},
+                                        { 0,  5,  6,  1,  2,  3,  4},
+                                        { 0,  2,  1,  4,  3,  5,  6},
+                                        { 0,  2,  1,  5,  6,  3,  4},
+                                        { 0,  5,  6,  4,  3,  1,  2},
+                                        { 0,  6,  5,  4,  3,  2,  1},
+                                        { 0,  2,  1,  6,  5,  4,  3},
+                                        { 0,  2,  1,  3,  4,  6,  5},
+                                        { 0,  3,  4,  1,  2,  6,  5},
+                                        { 0,  4,  3,  2,  1,  6,  5},
+                                        { 0,  1,  2,  4,  3,  6,  5},
 };
 
 //-----------------------------------------------------------------------------
@@ -64,128 +64,128 @@ const int8_t mapping_sc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_fcc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
-					{ 0, 12, 11,  1,  9,  8,  4,  6,  2,  7,  3,  5, 10},
-					{ 0,  2,  7,  9,  5, 10, 12, 11,  4,  6,  8,  1,  3},
-					{ 0, 10,  3,  8,  7,  6, 11,  1,  9,  2,  4, 12,  5},
-					{ 0,  7,  9,  2, 10, 12,  5,  4,  3,  8,  1,  6, 11},
-					{ 0, 11,  1, 12,  8,  4,  9,  2, 10,  3,  5,  7,  6},
-					{ 0,  3,  8, 10,  6, 11,  7,  9,  5,  4, 12,  2,  1},
-					{ 0,  3,  1,  2,  6,  4,  5, 12,  7, 11,  9, 10,  8},
-					{ 0, 11,  6,  7,  8,  3, 10,  5,  9,  4,  2, 12,  1},
-					{ 0,  5, 12, 10,  2,  9,  7, 11,  3,  1,  8,  6,  4},
-					{ 0,  6,  7, 11,  3, 10,  8,  9,  1,  2, 12,  4,  5},
-					{ 0,  8,  9,  4, 11, 12,  1,  2,  6,  7,  5,  3, 10},
-					{ 0,  9,  4,  8, 12,  1, 11,  6, 10,  5,  3,  7,  2},
-					{ 0, 12, 10,  5,  9,  7,  2,  3,  4,  8,  6,  1, 11},
-					{ 0,  2,  3,  1,  5,  6,  4,  8, 12, 10, 11,  9,  7},
-					{ 0, 10,  5, 12,  7,  2,  9,  4, 11,  6,  1,  8,  3},
-					{ 0,  1, 12, 11,  4,  9,  8, 10,  6,  5,  7,  3,  2},
-					{ 0,  8, 10,  3, 11,  7,  6,  5,  1, 12,  2,  4,  9},
-					{ 0,  5,  4,  6,  2,  1,  3,  8,  7,  9, 11, 10, 12},
-					{ 0,  4,  6,  5,  1,  3,  2,  7, 12, 11, 10,  9,  8},
-					{ 0,  7, 11,  6, 10,  8,  3,  1,  5, 12,  4,  2,  9},
-					{ 0,  9,  2,  7, 12,  5, 10,  3, 11,  1,  6,  8,  4},
-					{ 0,  6,  5,  4,  3,  2,  1, 12,  8, 10,  9, 11,  7},
-					{ 0,  4,  8,  9,  1, 11, 12, 10,  2,  3,  7,  5,  6},
-	};
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+                                        { 0, 12, 11,  1,  9,  8,  4,  6,  2,  7,  3,  5, 10},
+                                        { 0,  2,  7,  9,  5, 10, 12, 11,  4,  6,  8,  1,  3},
+                                        { 0, 10,  3,  8,  7,  6, 11,  1,  9,  2,  4, 12,  5},
+                                        { 0,  7,  9,  2, 10, 12,  5,  4,  3,  8,  1,  6, 11},
+                                        { 0, 11,  1, 12,  8,  4,  9,  2, 10,  3,  5,  7,  6},
+                                        { 0,  3,  8, 10,  6, 11,  7,  9,  5,  4, 12,  2,  1},
+                                        { 0,  3,  1,  2,  6,  4,  5, 12,  7, 11,  9, 10,  8},
+                                        { 0, 11,  6,  7,  8,  3, 10,  5,  9,  4,  2, 12,  1},
+                                        { 0,  5, 12, 10,  2,  9,  7, 11,  3,  1,  8,  6,  4},
+                                        { 0,  6,  7, 11,  3, 10,  8,  9,  1,  2, 12,  4,  5},
+                                        { 0,  8,  9,  4, 11, 12,  1,  2,  6,  7,  5,  3, 10},
+                                        { 0,  9,  4,  8, 12,  1, 11,  6, 10,  5,  3,  7,  2},
+                                        { 0, 12, 10,  5,  9,  7,  2,  3,  4,  8,  6,  1, 11},
+                                        { 0,  2,  3,  1,  5,  6,  4,  8, 12, 10, 11,  9,  7},
+                                        { 0, 10,  5, 12,  7,  2,  9,  4, 11,  6,  1,  8,  3},
+                                        { 0,  1, 12, 11,  4,  9,  8, 10,  6,  5,  7,  3,  2},
+                                        { 0,  8, 10,  3, 11,  7,  6,  5,  1, 12,  2,  4,  9},
+                                        { 0,  5,  4,  6,  2,  1,  3,  8,  7,  9, 11, 10, 12},
+                                        { 0,  4,  6,  5,  1,  3,  2,  7, 12, 11, 10,  9,  8},
+                                        { 0,  7, 11,  6, 10,  8,  3,  1,  5, 12,  4,  2,  9},
+                                        { 0,  9,  2,  7, 12,  5, 10,  3, 11,  1,  6,  8,  4},
+                                        { 0,  6,  5,  4,  3,  2,  1, 12,  8, 10,  9, 11,  7},
+                                        { 0,  4,  8,  9,  1, 11, 12, 10,  2,  3,  7,  5,  6},
+        };
 
 //-----------------------------------------------------------------------------
 // bcc
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_bcc[NUM_CUBIC_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14},
-					{ 0,  3,  6,  8,  2,  1,  7,  4,  5,  9, 10, 14, 13, 11, 12},
-					{ 0,  2,  6,  1,  7,  4,  3,  8,  5, 13, 14, 11, 12, 10,  9},
-					{ 0,  5,  1,  8,  2,  4,  3,  6,  7, 12, 11,  9, 10, 13, 14},
-					{ 0,  2,  4,  6,  5,  1,  7,  8,  3, 11, 12, 10,  9, 13, 14},
-					{ 0,  3,  1,  6,  5,  8,  2,  4,  7, 14, 13, 11, 12,  9, 10},
-					{ 0,  5,  4,  1,  7,  8,  2,  6,  3,  9, 10, 13, 14, 12, 11},
-					{ 0,  1,  3,  5,  6,  2,  8,  7,  4, 13, 14,  9, 10, 11, 12},
-					{ 0,  6,  7,  3,  4,  2,  8,  5,  1, 11, 12, 14, 13, 10,  9},
-					{ 0,  8,  3,  7,  1,  5,  6,  2,  4, 12, 11, 14, 13,  9, 10},
-					{ 0,  6,  2,  7,  1,  3,  4,  5,  8, 14, 13, 10,  9, 11, 12},
-					{ 0,  4,  2,  5,  6,  7,  1,  3,  8, 12, 11, 13, 14, 10,  9},
-					{ 0,  4,  7,  2,  8,  5,  6,  3,  1, 13, 14, 10,  9, 12, 11},
-					{ 0,  8,  5,  3,  4,  7,  1,  2,  6, 14, 13,  9, 10, 12, 11},
-					{ 0,  1,  5,  2,  8,  3,  4,  7,  6, 11, 12, 13, 14,  9, 10},
-					{ 0,  8,  7,  5,  6,  3,  4,  2,  1,  9, 10, 12, 11, 14, 13},
-					{ 0,  3,  8,  1,  7,  6,  5,  4,  2, 11, 12,  9, 10, 14, 13},
-					{ 0,  5,  8,  4,  3,  1,  7,  6,  2, 13, 14, 12, 11,  9, 10},
-					{ 0,  7,  4,  8,  2,  6,  5,  1,  3, 14, 13, 12, 11, 10,  9},
-					{ 0,  7,  6,  4,  3,  8,  2,  1,  5, 12, 11, 10,  9, 14, 13},
-					{ 0,  6,  3,  2,  8,  7,  1,  5,  4, 10,  9, 11, 12, 14, 13},
-					{ 0,  2,  1,  4,  3,  6,  5,  8,  7, 10,  9, 13, 14, 11, 12},
-					{ 0,  7,  8,  6,  5,  4,  3,  1,  2, 10,  9, 14, 13, 12, 11},
-					{ 0,  4,  5,  7,  1,  2,  8,  3,  6, 10,  9, 12, 11, 13, 14},
-	};
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14},
+                                        { 0,  3,  6,  8,  2,  1,  7,  4,  5,  9, 10, 14, 13, 11, 12},
+                                        { 0,  2,  6,  1,  7,  4,  3,  8,  5, 13, 14, 11, 12, 10,  9},
+                                        { 0,  5,  1,  8,  2,  4,  3,  6,  7, 12, 11,  9, 10, 13, 14},
+                                        { 0,  2,  4,  6,  5,  1,  7,  8,  3, 11, 12, 10,  9, 13, 14},
+                                        { 0,  3,  1,  6,  5,  8,  2,  4,  7, 14, 13, 11, 12,  9, 10},
+                                        { 0,  5,  4,  1,  7,  8,  2,  6,  3,  9, 10, 13, 14, 12, 11},
+                                        { 0,  1,  3,  5,  6,  2,  8,  7,  4, 13, 14,  9, 10, 11, 12},
+                                        { 0,  6,  7,  3,  4,  2,  8,  5,  1, 11, 12, 14, 13, 10,  9},
+                                        { 0,  8,  3,  7,  1,  5,  6,  2,  4, 12, 11, 14, 13,  9, 10},
+                                        { 0,  6,  2,  7,  1,  3,  4,  5,  8, 14, 13, 10,  9, 11, 12},
+                                        { 0,  4,  2,  5,  6,  7,  1,  3,  8, 12, 11, 13, 14, 10,  9},
+                                        { 0,  4,  7,  2,  8,  5,  6,  3,  1, 13, 14, 10,  9, 12, 11},
+                                        { 0,  8,  5,  3,  4,  7,  1,  2,  6, 14, 13,  9, 10, 12, 11},
+                                        { 0,  1,  5,  2,  8,  3,  4,  7,  6, 11, 12, 13, 14,  9, 10},
+                                        { 0,  8,  7,  5,  6,  3,  4,  2,  1,  9, 10, 12, 11, 14, 13},
+                                        { 0,  3,  8,  1,  7,  6,  5,  4,  2, 11, 12,  9, 10, 14, 13},
+                                        { 0,  5,  8,  4,  3,  1,  7,  6,  2, 13, 14, 12, 11,  9, 10},
+                                        { 0,  7,  4,  8,  2,  6,  5,  1,  3, 14, 13, 12, 11, 10,  9},
+                                        { 0,  7,  6,  4,  3,  8,  2,  1,  5, 12, 11, 10,  9, 14, 13},
+                                        { 0,  6,  3,  2,  8,  7,  1,  5,  4, 10,  9, 11, 12, 14, 13},
+                                        { 0,  2,  1,  4,  3,  6,  5,  8,  7, 10,  9, 13, 14, 11, 12},
+                                        { 0,  7,  8,  6,  5,  4,  3,  1,  2, 10,  9, 14, 13, 12, 11},
+                                        { 0,  4,  5,  7,  1,  2,  8,  3,  6, 10,  9, 12, 11, 13, 14},
+        };
 
 //-----------------------------------------------------------------------------
 // ico
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_ico[NUM_ICO_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
-					{ 0,  6,  5,  2,  1, 12, 11,  4,  3,  9, 10,  7,  8},
-					{ 0,  6,  5,  9, 10,  4,  3,  7,  8, 12, 11,  2,  1},
-					{ 0,  8,  7,  2,  1,  4,  3, 10,  9,  5,  6, 11, 12},
-					{ 0, 10,  9,  3,  4, 12, 11,  5,  6,  8,  7,  2,  1},
-					{ 0,  8,  7, 11, 12,  5,  6,  4,  3,  2,  1, 10,  9},
-					{ 0,  1,  2, 11, 12,  9, 10,  5,  6,  3,  4,  7,  8},
-					{ 0,  1,  2,  9, 10,  7,  8, 11, 12,  5,  6,  3,  4},
-					{ 0, 10,  9,  8,  7,  5,  6,  2,  1, 12, 11,  3,  4},
-					{ 0, 12, 11,  3,  4,  7,  8, 10,  9,  2,  1,  6,  5},
-					{ 0,  4,  3,  6,  5,  9, 10,  2,  1,  8,  7, 11, 12},
-					{ 0, 12, 11,  6,  5,  2,  1,  7,  8,  3,  4, 10,  9},
-					{ 0,  4,  3,  8,  7,  2,  1, 11, 12,  9, 10,  6,  5},
-					{ 0,  3,  4,  5,  6,  1,  2, 10,  9, 12, 11,  7,  8},
-					{ 0, 11, 12,  9, 10,  1,  2,  4,  3,  8,  7,  5,  6},
-					{ 0,  3,  4,  7,  8, 12, 11,  1,  2,  5,  6, 10,  9},
-					{ 0,  8,  7,  5,  6, 10,  9, 11, 12,  4,  3,  2,  1},
-					{ 0, 10,  9,  2,  1,  8,  7, 12, 11,  3,  4,  5,  6},
-					{ 0, 11, 12,  8,  7,  4,  3,  5,  6,  1,  2,  9, 10},
-					{ 0,  6,  5,  7,  8,  9, 10, 12, 11,  2,  1,  4,  3},
-					{ 0,  6,  5, 12, 11,  7,  8,  2,  1,  4,  3,  9, 10},
-					{ 0,  9, 10, 11, 12,  4,  3,  1,  2,  7,  8,  6,  5},
-					{ 0, 12, 11,  2,  1, 10,  9,  6,  5,  7,  8,  3,  4},
-					{ 0,  4,  3, 11, 12,  8,  7,  9, 10,  6,  5,  2,  1},
-					{ 0,  7,  8,  6,  5, 12, 11,  9, 10,  1,  2,  3,  4},
-					{ 0,  8,  7, 10,  9,  2,  1,  5,  6, 11, 12,  4,  3},
-					{ 0, 10,  9, 12, 11,  2,  1,  3,  4,  5,  6,  8,  7},
-					{ 0,  9, 10,  6,  5,  7,  8,  4,  3, 11, 12,  1,  2},
-					{ 0,  4,  3,  9, 10, 11, 12,  6,  5,  2,  1,  8,  7},
-					{ 0, 12, 11, 10,  9,  3,  4,  2,  1,  6,  5,  7,  8},
-					{ 0,  7,  8,  1,  2,  9, 10,  3,  4, 12, 11,  6,  5},
-					{ 0,  5,  6,  8,  7, 11, 12, 10,  9,  3,  4,  1,  2},
-					{ 0,  5,  6,  1,  2,  3,  4, 11, 12,  8,  7, 10,  9},
-					{ 0, 11, 12,  5,  6,  8,  7,  1,  2,  9, 10,  4,  3},
-					{ 0,  3,  4, 12, 11, 10,  9,  7,  8,  1,  2,  5,  6},
-					{ 0,  9, 10,  7,  8,  1,  2,  6,  5,  4,  3, 11, 12},
-					{ 0,  7,  8,  3,  4,  1,  2, 12, 11,  6,  5,  9, 10},
-					{ 0,  3,  4, 10,  9,  5,  6, 12, 11,  7,  8,  1,  2},
-					{ 0,  1,  2,  7,  8,  3,  4,  9, 10, 11, 12,  5,  6},
-					{ 0,  1,  2,  5,  6, 11, 12,  3,  4,  7,  8,  9, 10},
-					{ 0, 11, 12,  1,  2,  5,  6,  9, 10,  4,  3,  8,  7},
-					{ 0,  5,  6,  3,  4, 10,  9,  1,  2, 11, 12,  8,  7},
-					{ 0,  5,  6, 10,  9,  8,  7,  3,  4,  1,  2, 11, 12},
-					{ 0,  9, 10,  1,  2, 11, 12,  7,  8,  6,  5,  4,  3},
-					{ 0,  7,  8, 12, 11,  3,  4,  6,  5,  9, 10,  1,  2},
-					{ 0,  2,  1, 12, 11,  6,  5, 10,  9,  8,  7,  4,  3},
-					{ 0,  2,  1,  4,  3,  8,  7,  6,  5, 12, 11, 10,  9},
-					{ 0,  9, 10,  4,  3,  6,  5, 11, 12,  1,  2,  7,  8},
-					{ 0,  7,  8,  9, 10,  6,  5,  1,  2,  3,  4, 12, 11},
-					{ 0,  2,  1,  8,  7, 10,  9,  4,  3,  6,  5, 12, 11},
-					{ 0, 11, 12,  4,  3,  9, 10,  8,  7,  5,  6,  1,  2},
-					{ 0, 10,  9,  5,  6,  3,  4,  8,  7,  2,  1, 12, 11},
-					{ 0,  8,  7,  4,  3, 11, 12,  2,  1, 10,  9,  5,  6},
-					{ 0,  3,  4,  1,  2,  7,  8,  5,  6, 10,  9, 12, 11},
-					{ 0,  2,  1, 10,  9, 12, 11,  8,  7,  4,  3,  6,  5},
-					{ 0, 12, 11,  7,  8,  6,  5,  3,  4, 10,  9,  2,  1},
-					{ 0,  4,  3,  2,  1,  6,  5,  8,  7, 11, 12,  9, 10},
-					{ 0,  2,  1,  6,  5,  4,  3, 12, 11, 10,  9,  8,  7},
-					{ 0,  5,  6, 11, 12,  1,  2,  8,  7, 10,  9,  3,  4},
-					{ 0,  6,  5,  4,  3,  2,  1,  9, 10,  7,  8, 12, 11},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+                                        { 0,  6,  5,  2,  1, 12, 11,  4,  3,  9, 10,  7,  8},
+                                        { 0,  6,  5,  9, 10,  4,  3,  7,  8, 12, 11,  2,  1},
+                                        { 0,  8,  7,  2,  1,  4,  3, 10,  9,  5,  6, 11, 12},
+                                        { 0, 10,  9,  3,  4, 12, 11,  5,  6,  8,  7,  2,  1},
+                                        { 0,  8,  7, 11, 12,  5,  6,  4,  3,  2,  1, 10,  9},
+                                        { 0,  1,  2, 11, 12,  9, 10,  5,  6,  3,  4,  7,  8},
+                                        { 0,  1,  2,  9, 10,  7,  8, 11, 12,  5,  6,  3,  4},
+                                        { 0, 10,  9,  8,  7,  5,  6,  2,  1, 12, 11,  3,  4},
+                                        { 0, 12, 11,  3,  4,  7,  8, 10,  9,  2,  1,  6,  5},
+                                        { 0,  4,  3,  6,  5,  9, 10,  2,  1,  8,  7, 11, 12},
+                                        { 0, 12, 11,  6,  5,  2,  1,  7,  8,  3,  4, 10,  9},
+                                        { 0,  4,  3,  8,  7,  2,  1, 11, 12,  9, 10,  6,  5},
+                                        { 0,  3,  4,  5,  6,  1,  2, 10,  9, 12, 11,  7,  8},
+                                        { 0, 11, 12,  9, 10,  1,  2,  4,  3,  8,  7,  5,  6},
+                                        { 0,  3,  4,  7,  8, 12, 11,  1,  2,  5,  6, 10,  9},
+                                        { 0,  8,  7,  5,  6, 10,  9, 11, 12,  4,  3,  2,  1},
+                                        { 0, 10,  9,  2,  1,  8,  7, 12, 11,  3,  4,  5,  6},
+                                        { 0, 11, 12,  8,  7,  4,  3,  5,  6,  1,  2,  9, 10},
+                                        { 0,  6,  5,  7,  8,  9, 10, 12, 11,  2,  1,  4,  3},
+                                        { 0,  6,  5, 12, 11,  7,  8,  2,  1,  4,  3,  9, 10},
+                                        { 0,  9, 10, 11, 12,  4,  3,  1,  2,  7,  8,  6,  5},
+                                        { 0, 12, 11,  2,  1, 10,  9,  6,  5,  7,  8,  3,  4},
+                                        { 0,  4,  3, 11, 12,  8,  7,  9, 10,  6,  5,  2,  1},
+                                        { 0,  7,  8,  6,  5, 12, 11,  9, 10,  1,  2,  3,  4},
+                                        { 0,  8,  7, 10,  9,  2,  1,  5,  6, 11, 12,  4,  3},
+                                        { 0, 10,  9, 12, 11,  2,  1,  3,  4,  5,  6,  8,  7},
+                                        { 0,  9, 10,  6,  5,  7,  8,  4,  3, 11, 12,  1,  2},
+                                        { 0,  4,  3,  9, 10, 11, 12,  6,  5,  2,  1,  8,  7},
+                                        { 0, 12, 11, 10,  9,  3,  4,  2,  1,  6,  5,  7,  8},
+                                        { 0,  7,  8,  1,  2,  9, 10,  3,  4, 12, 11,  6,  5},
+                                        { 0,  5,  6,  8,  7, 11, 12, 10,  9,  3,  4,  1,  2},
+                                        { 0,  5,  6,  1,  2,  3,  4, 11, 12,  8,  7, 10,  9},
+                                        { 0, 11, 12,  5,  6,  8,  7,  1,  2,  9, 10,  4,  3},
+                                        { 0,  3,  4, 12, 11, 10,  9,  7,  8,  1,  2,  5,  6},
+                                        { 0,  9, 10,  7,  8,  1,  2,  6,  5,  4,  3, 11, 12},
+                                        { 0,  7,  8,  3,  4,  1,  2, 12, 11,  6,  5,  9, 10},
+                                        { 0,  3,  4, 10,  9,  5,  6, 12, 11,  7,  8,  1,  2},
+                                        { 0,  1,  2,  7,  8,  3,  4,  9, 10, 11, 12,  5,  6},
+                                        { 0,  1,  2,  5,  6, 11, 12,  3,  4,  7,  8,  9, 10},
+                                        { 0, 11, 12,  1,  2,  5,  6,  9, 10,  4,  3,  8,  7},
+                                        { 0,  5,  6,  3,  4, 10,  9,  1,  2, 11, 12,  8,  7},
+                                        { 0,  5,  6, 10,  9,  8,  7,  3,  4,  1,  2, 11, 12},
+                                        { 0,  9, 10,  1,  2, 11, 12,  7,  8,  6,  5,  4,  3},
+                                        { 0,  7,  8, 12, 11,  3,  4,  6,  5,  9, 10,  1,  2},
+                                        { 0,  2,  1, 12, 11,  6,  5, 10,  9,  8,  7,  4,  3},
+                                        { 0,  2,  1,  4,  3,  8,  7,  6,  5, 12, 11, 10,  9},
+                                        { 0,  9, 10,  4,  3,  6,  5, 11, 12,  1,  2,  7,  8},
+                                        { 0,  7,  8,  9, 10,  6,  5,  1,  2,  3,  4, 12, 11},
+                                        { 0,  2,  1,  8,  7, 10,  9,  4,  3,  6,  5, 12, 11},
+                                        { 0, 11, 12,  4,  3,  9, 10,  8,  7,  5,  6,  1,  2},
+                                        { 0, 10,  9,  5,  6,  3,  4,  8,  7,  2,  1, 12, 11},
+                                        { 0,  8,  7,  4,  3, 11, 12,  2,  1, 10,  9,  5,  6},
+                                        { 0,  3,  4,  1,  2,  7,  8,  5,  6, 10,  9, 12, 11},
+                                        { 0,  2,  1, 10,  9, 12, 11,  8,  7,  4,  3,  6,  5},
+                                        { 0, 12, 11,  7,  8,  6,  5,  3,  4, 10,  9,  2,  1},
+                                        { 0,  4,  3,  2,  1,  6,  5,  8,  7, 11, 12,  9, 10},
+                                        { 0,  2,  1,  6,  5,  4,  3, 12, 11, 10,  9,  8,  7},
+                                        { 0,  5,  6, 11, 12,  1,  2,  8,  7, 10,  9,  3,  4},
+                                        { 0,  6,  5,  4,  3,  2,  1,  9, 10,  7,  8, 12, 11},
 };
 
 //-----------------------------------------------------------------------------
@@ -193,29 +193,29 @@ const int8_t mapping_ico[NUM_ICO_MAPPINGS][PTM_MAX_POINTS] = {
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_hcp[NUM_HEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
-					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
-					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
-					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
-					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
-					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+                                        { 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+                                        { 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+                                        { 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+                                        { 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+                                        { 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
 };
 
 const int8_t template_indices_hcp[NUM_CONVENTIONAL_HEX_MAPPINGS] = {0, 1, 1, 0, 0, 1, 0, 0, 1, 1, 0, 1};
 
 const int8_t mapping_hcp_conventional[NUM_CONVENTIONAL_HEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
-					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
-					{ 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
-					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
-					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
-					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
-					{ 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
-					{ 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
-					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
-					{ 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
-					{ 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+                                        { 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12},
+                                        { 0,  2,  7,  4,  5,  3,  8,  1,  9,  6, 12, 10, 11},
+                                        { 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
+                                        { 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+                                        { 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+                                        { 0,  8,  6, 12, 10, 11,  2,  9,  1,  7,  4,  5,  3},
+                                        { 0,  6,  9, 10, 11, 12,  1,  8,  7,  2,  3,  4,  5},
+                                        { 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+                                        { 0,  9,  8, 11, 12, 10,  7,  6,  2,  1,  5,  3,  4},
+                                        { 0,  7,  1,  5,  3,  4,  9,  2,  6,  8, 11, 12, 10},
 };
 
 //-----------------------------------------------------------------------------
@@ -223,47 +223,47 @@ const int8_t mapping_hcp_conventional[NUM_CONVENTIONAL_HEX_MAPPINGS][PTM_MAX_POI
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_dcub[NUM_DCUB_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
-					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
-					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
-					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
-					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
-					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
-					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
-					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
-					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
-					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
-					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+                                        { 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+                                        { 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+                                        { 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+                                        { 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+                                        { 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+                                        { 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+                                        { 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+                                        { 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+                                        { 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+                                        { 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
 };
 
 const int8_t template_indices_dcub[NUM_CONVENTIONAL_DCUB_MAPPINGS] = {0, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 1, 1, 0};
 
 const int8_t mapping_dcub_conventional[NUM_CONVENTIONAL_DCUB_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
-					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
-					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
-					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
-					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
-					{ 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
-					{ 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
-					{ 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
-					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
-					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
-					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
-					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
-					{ 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
-					{ 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
-					{ 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
-					{ 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
-					{ 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
-					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
-					{ 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
-					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
-					{ 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+                                        { 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+                                        { 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+                                        { 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+                                        { 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  1,  3,  4,  2,  7,  5,  6, 11, 13, 12, 14, 15, 16,  8, 10,  9},
+                                        { 0,  4,  1,  3,  2, 16, 14, 15,  7,  6,  5, 12, 13, 11,  9,  8, 10},
+                                        { 0,  2,  3,  1,  4,  8, 10,  9, 13, 12, 11,  6,  7,  5, 15, 16, 14},
+                                        { 0,  4,  2,  1,  3, 14, 15, 16,  9, 10,  8,  7,  5,  6, 12, 13, 11},
+                                        { 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+                                        { 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+                                        { 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+                                        { 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+                                        { 0,  2,  1,  4,  3,  9,  8, 10,  6,  5,  7, 15, 16, 14, 13, 11, 12},
+                                        { 0,  2,  4,  3,  1, 10,  9,  8, 15, 14, 16, 13, 11, 12,  6,  7,  5},
+                                        { 0,  1,  4,  2,  3,  6,  7,  5, 14, 16, 15,  8, 10,  9, 11, 12, 13},
+                                        { 0,  3,  2,  4,  1, 12, 13, 11, 10,  8,  9, 16, 14, 15,  5,  6,  7},
+                                        { 0,  3,  1,  2,  4, 13, 11, 12,  5,  7,  6, 10,  9,  8, 16, 14, 15},
+                                        { 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+                                        { 0,  4,  3,  2,  1, 15, 16, 14, 12, 11, 13,  9,  8, 10,  7,  5,  6},
+                                        { 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
+                                        { 0,  3,  4,  1,  2, 11, 12, 13, 16, 15, 14,  5,  6,  7, 10,  9,  8},
 };
 
 //-----------------------------------------------------------------------------
@@ -271,26 +271,26 @@ const int8_t mapping_dcub_conventional[NUM_CONVENTIONAL_DCUB_MAPPINGS][PTM_MAX_P
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_dhex[NUM_DHEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
-					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+                                        { 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
 };
 
 const int8_t template_indices_dhex[NUM_CONVENTIONAL_DHEX_MAPPINGS] = {0, 1, 1, 0, 0, 3, 2, 2, 3, 3, 2, 1};
 
 const int8_t mapping_dhex_conventional[NUM_CONVENTIONAL_DHEX_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
-					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
-					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
-					{ 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
-					{ 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+                                        { 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+                                        { 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+                                        { 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+                                        { 0,  3,  1,  2,  4, 12, 11, 13,  5,  6,  7,  9,  8, 10, 16, 14, 15},
+                                        { 0,  2,  3,  1,  4,  8,  9, 10, 12, 11, 13,  6,  5,  7, 15, 16, 14},
 };
 
 //-----------------------------------------------------------------------------
@@ -298,29 +298,29 @@ const int8_t mapping_dhex_conventional[NUM_CONVENTIONAL_DHEX_MAPPINGS][PTM_MAX_P
 //-----------------------------------------------------------------------------
 
 const int8_t mapping_graphene[NUM_GRAPHENE_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
-					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
-					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
-					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
-					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
-					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+                                        { 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+                                        { 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+                                        { 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+                                        { 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+                                        { 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
 };
 
 const int8_t template_indices_graphene[NUM_CONVENTIONAL_GRAPHENE_MAPPINGS] = {0, 1, 1, 0, 0, 1, 0, 0, 1, 1, 0, 1};
 
 const int8_t mapping_graphene_conventional[NUM_CONVENTIONAL_GRAPHENE_MAPPINGS][PTM_MAX_POINTS] = {
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
-					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
-					{ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
-					{ 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
-					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
-					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
-					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
-					{ 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
-					{ 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
-					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
-					{ 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
-					{ 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+                                        { 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+                                        { 0,  1,  2,  3,  4,  5,  6,  7,  8,  9},
+                                        { 0,  2,  3,  1,  6,  7,  8,  9,  4,  5},
+                                        { 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
+                                        { 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+                                        { 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+                                        { 0,  3,  2,  1,  9,  8,  7,  6,  5,  4},
+                                        { 0,  2,  1,  3,  7,  6,  5,  4,  9,  8},
+                                        { 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+                                        { 0,  1,  3,  2,  5,  4,  9,  8,  7,  6},
+                                        { 0,  3,  1,  2,  8,  9,  4,  5,  6,  7},
 };
 
 }
diff --git a/src/USER-PTM/ptm_graph_data.cpp b/src/USER-PTM/ptm_graph_data.cpp
index f6d07f879c..d2e67358cc 100644
--- a/src/USER-PTM/ptm_graph_data.cpp
+++ b/src/USER-PTM/ptm_graph_data.cpp
@@ -13,71 +13,71 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 namespace ptm {
 
 int8_t automorphisms[65][17] = {
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  1, 11,  7,  4,  8, 10, 12,  6,  5,  9,  3,  2, -1, -1, -1, -1},
-	{  0,  5,  4,  6,  2,  1,  3, 10,  9,  8,  7, 12, 11, -1, -1, -1, -1},
-	{  0,  7,  1, 11, 10,  4,  8,  2, 12,  3,  5,  9,  6, -1, -1, -1, -1},
-	{  0, 11,  7,  1,  8, 10,  4,  6,  2,  9,  3,  5, 12, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  6,  5,  9, 10,  2,  1, 11, 12,  3,  4,  7,  8, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  1,  3,  4,  7,  8,  6, 12, 11,  5,  9, 10,  2, -1, -1, -1, -1},
-	{  0,  1,  4,  7, 12, 11,  6,  2, 10,  8,  5,  9,  3, -1, -1, -1, -1},
-	{  0,  8,  3,  6, 12,  7,  2, 10, 11,  4,  5,  1,  9, -1, -1, -1, -1},
-	{  0,  9,  6,  4,  8,  5,  7, 11,  1,  3,  2, 10, 12, -1, -1, -1, -1},
-	{  0, 10,  6,  3,  5,  9,  4,  8,  1,  2, 12, 11,  7, -1, -1, -1, -1},
-	{  0, 10,  7,  6,  3,  2,  4,  5,  9, 12, 11,  1,  8, -1, -1, -1, -1},
-	{  0, 11,  4,  6,  2, 12,  3,  9, 10,  7,  8,  1,  5, -1, -1, -1, -1},
-	{  0, 11,  6,  2,  9, 10,  3,  5,  1, 12,  7,  8,  4, -1, -1, -1, -1},
-	{  0, 12,  4,  3,  9,  2,  5,  1, 10,  6,  7, 11,  8, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0, 12,  8,  7,  6, 11,  4,  3,  2, 10,  9,  5,  1, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  1,  7, 11, 12, 10,  6,  2,  9,  8,  5,  3,  4, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
-	{  0,  1,  3,  7,  8,  4,  6, 11, 10,  5,  9, 12,  2, -1, -1, -1, -1},
-	{  0,  8,  3,  6, 11,  7,  2, 12, 10,  4,  1,  9,  5, -1, -1, -1, -1},
-	{  0,  9,  3,  4,  1,  5,  7,  8, 10,  2, 12, 11,  6, -1, -1, -1, -1},
-	{  0,  9,  6,  3,  5,  2,  7,  4,  1, 12, 10,  8, 11, -1, -1, -1, -1},
-	{  0, 10,  4,  7, 11,  8,  3,  6, 12,  1,  9,  2,  5, -1, -1, -1, -1},
-	{  0, 10,  6,  2,  9, 12,  3,  5,  1, 11,  8,  4,  7, -1, -1, -1, -1},
-	{  0, 10,  7,  6, 12, 11,  3,  2,  9,  8,  1,  5,  4, -1, -1, -1, -1},
-	{  0, 11,  4,  3,  6,  7,  5,  2, 12,  8, 10,  9,  1, -1, -1, -1, -1},
-	{  0, 12,  7,  3,  2,  6,  4,  5,  9, 11, 10,  1,  8, -1, -1, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  2,  6, 13, 14,  7,  1,  8,  5,  4,  3, 11, 12, 10,  9, -1, -1},
-	{  0,  6,  1, 10,  9,  8,  2,  5,  7, 14, 13, 11, 12,  3,  4, -1, -1},
-	{  0,  8,  1, 14, 13,  5,  6,  2,  7, 12, 11,  3,  4,  9, 10, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  6,  8, 11, 12,  7,  1,  5,  2, 10,  9,  3,  4, 14, 13, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  3, 13, 14,  5,  9,  2, 10,  7,  8,  4, 11, 12,  1,  6, -1, -1},
-	{  0, 13,  6,  1, 10,  4, 14,  8,  9,  5,  7, 11, 12,  2,  3, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0,  9, 13,  3,  4, 12, 11, 10, 14,  8,  2,  1,  7,  5,  6, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
-	{  0, 13, 10, 11, 12,  5,  6, 14,  9,  1,  7,  2,  8,  4,  3, -1, -1},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  2,  1,  4,  3,  9, 10,  8,  7,  5,  6, 14, 15, 16, 11, 12, 13},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 16, 14, 15,  9,  8, 10},
-	{  0,  2,  4,  3,  1, 10,  8,  9, 16, 15, 14, 13, 11, 12,  5,  7,  6},
-	{  0,  4,  1,  3,  2, 14, 16, 15,  6,  7,  5, 12, 13, 11, 10,  9,  8},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 15, 16, 14,  8, 10,  9},
-	{  0,  2,  4,  3,  1, 10,  8,  9, 15, 14, 16, 13, 11, 12,  7,  6,  5},
-	{  0,  4,  2,  1,  3, 14, 16, 15,  9, 10,  8,  5,  7,  6, 11, 12, 13},
-	{  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
-	{  0,  3,  4,  1,  2, 13, 12, 11, 16, 15, 14,  7,  6,  5, 10,  9,  8},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0,  1, 11,  7,  4,  8, 10, 12,  6,  5,  9,  3,  2, -1, -1, -1, -1},
+        {  0,  5,  4,  6,  2,  1,  3, 10,  9,  8,  7, 12, 11, -1, -1, -1, -1},
+        {  0,  7,  1, 11, 10,  4,  8,  2, 12,  3,  5,  9,  6, -1, -1, -1, -1},
+        {  0, 11,  7,  1,  8, 10,  4,  6,  2,  9,  3,  5, 12, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0,  6,  5,  9, 10,  2,  1, 11, 12,  3,  4,  7,  8, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0,  1,  3,  4,  7,  8,  6, 12, 11,  5,  9, 10,  2, -1, -1, -1, -1},
+        {  0,  1,  4,  7, 12, 11,  6,  2, 10,  8,  5,  9,  3, -1, -1, -1, -1},
+        {  0,  8,  3,  6, 12,  7,  2, 10, 11,  4,  5,  1,  9, -1, -1, -1, -1},
+        {  0,  9,  6,  4,  8,  5,  7, 11,  1,  3,  2, 10, 12, -1, -1, -1, -1},
+        {  0, 10,  6,  3,  5,  9,  4,  8,  1,  2, 12, 11,  7, -1, -1, -1, -1},
+        {  0, 10,  7,  6,  3,  2,  4,  5,  9, 12, 11,  1,  8, -1, -1, -1, -1},
+        {  0, 11,  4,  6,  2, 12,  3,  9, 10,  7,  8,  1,  5, -1, -1, -1, -1},
+        {  0, 11,  6,  2,  9, 10,  3,  5,  1, 12,  7,  8,  4, -1, -1, -1, -1},
+        {  0, 12,  4,  3,  9,  2,  5,  1, 10,  6,  7, 11,  8, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0, 12,  8,  7,  6, 11,  4,  3,  2, 10,  9,  5,  1, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0,  1,  7, 11, 12, 10,  6,  2,  9,  8,  5,  3,  4, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, -1, -1, -1, -1},
+        {  0,  1,  3,  7,  8,  4,  6, 11, 10,  5,  9, 12,  2, -1, -1, -1, -1},
+        {  0,  8,  3,  6, 11,  7,  2, 12, 10,  4,  1,  9,  5, -1, -1, -1, -1},
+        {  0,  9,  3,  4,  1,  5,  7,  8, 10,  2, 12, 11,  6, -1, -1, -1, -1},
+        {  0,  9,  6,  3,  5,  2,  7,  4,  1, 12, 10,  8, 11, -1, -1, -1, -1},
+        {  0, 10,  4,  7, 11,  8,  3,  6, 12,  1,  9,  2,  5, -1, -1, -1, -1},
+        {  0, 10,  6,  2,  9, 12,  3,  5,  1, 11,  8,  4,  7, -1, -1, -1, -1},
+        {  0, 10,  7,  6, 12, 11,  3,  2,  9,  8,  1,  5,  4, -1, -1, -1, -1},
+        {  0, 11,  4,  3,  6,  7,  5,  2, 12,  8, 10,  9,  1, -1, -1, -1, -1},
+        {  0, 12,  7,  3,  2,  6,  4,  5,  9, 11, 10,  1,  8, -1, -1, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0,  2,  6, 13, 14,  7,  1,  8,  5,  4,  3, 11, 12, 10,  9, -1, -1},
+        {  0,  6,  1, 10,  9,  8,  2,  5,  7, 14, 13, 11, 12,  3,  4, -1, -1},
+        {  0,  8,  1, 14, 13,  5,  6,  2,  7, 12, 11,  3,  4,  9, 10, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0,  6,  8, 11, 12,  7,  1,  5,  2, 10,  9,  3,  4, 14, 13, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0, 12, 14,  4,  3,  9, 10, 11, 13,  5,  6,  7,  1,  8,  2, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0, 13,  9,  4,  3, 11, 12, 14, 10,  2,  8,  5,  6,  1,  7, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0,  3, 13, 14,  5,  9,  2, 10,  7,  8,  4, 11, 12,  1,  6, -1, -1},
+        {  0, 13,  6,  1, 10,  4, 14,  8,  9,  5,  7, 11, 12,  2,  3, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0,  9, 13,  3,  4, 12, 11, 10, 14,  8,  2,  1,  7,  5,  6, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, -1, -1},
+        {  0, 13, 10, 11, 12,  5,  6, 14,  9,  1,  7,  2,  8,  4,  3, -1, -1},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+        {  0,  2,  1,  4,  3,  9, 10,  8,  7,  5,  6, 14, 15, 16, 11, 12, 13},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+        {  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 16, 14, 15,  9,  8, 10},
+        {  0,  2,  4,  3,  1, 10,  8,  9, 16, 15, 14, 13, 11, 12,  5,  7,  6},
+        {  0,  4,  1,  3,  2, 14, 16, 15,  6,  7,  5, 12, 13, 11, 10,  9,  8},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+        {  0,  1,  3,  4,  2,  6,  7,  5, 13, 12, 11, 15, 16, 14,  8, 10,  9},
+        {  0,  2,  4,  3,  1, 10,  8,  9, 15, 14, 16, 13, 11, 12,  7,  6,  5},
+        {  0,  4,  2,  1,  3, 14, 16, 15,  9, 10,  8,  5,  7,  6, 11, 12, 13},
+        {  0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11, 12, 13, 14, 15, 16},
+        {  0,  3,  4,  1,  2, 13, 12, 11, 16, 15, 14,  7,  6,  5, 10,  9,  8},
 };
 
 graph_t graphs_sc[NUM_SC_GRAPHS] = {
diff --git a/src/USER-PTM/ptm_graph_data.h b/src/USER-PTM/ptm_graph_data.h
index 882cb0e213..31547b0a6e 100644
--- a/src/USER-PTM/ptm_graph_data.h
+++ b/src/USER-PTM/ptm_graph_data.h
@@ -17,12 +17,12 @@ namespace ptm {
 
 typedef struct
 {
-	int id;
-	uint64_t hash;
-	int automorphism_index;
-	int num_automorphisms;
-	int8_t canonical_labelling[PTM_MAX_POINTS];
-	int8_t facets[PTM_MAX_FACETS][3];
+        int id;
+        uint64_t hash;
+        int automorphism_index;
+        int num_automorphisms;
+        int8_t canonical_labelling[PTM_MAX_POINTS];
+        int8_t facets[PTM_MAX_FACETS][3];
 } graph_t;
 
 #define NUM_SC_GRAPHS 1
diff --git a/src/USER-PTM/ptm_graph_tools.cpp b/src/USER-PTM/ptm_graph_tools.cpp
index 403c0f8099..0944b6992c 100644
--- a/src/USER-PTM/ptm_graph_tools.cpp
+++ b/src/USER-PTM/ptm_graph_tools.cpp
@@ -17,48 +17,48 @@ namespace ptm {
 
 bool build_facet_map(int num_facets, int8_t facets[][3], int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS])
 {
-	memset(common, -1, sizeof(int8_t) * PTM_MAX_NBRS * PTM_MAX_NBRS);
+        memset(common, -1, sizeof(int8_t) * PTM_MAX_NBRS * PTM_MAX_NBRS);
 
-	for (int i = 0;i<num_facets;i++)
-	{
-		int a = facets[i][0];
-		int b = facets[i][1];
-		int c = facets[i][2];
+        for (int i = 0;i<num_facets;i++)
+        {
+                int a = facets[i][0];
+                int b = facets[i][1];
+                int c = facets[i][2];
 
-		//assert(common[a][b] == -1);
-		//assert(common[b][c] == -1);
-		//assert(common[c][a] == -1);
-		if (common[a][b] != -1 || common[b][c] != -1 || common[c][a] != -1)
-			return false;
+                //assert(common[a][b] == -1);
+                //assert(common[b][c] == -1);
+                //assert(common[c][a] == -1);
+                if (common[a][b] != -1 || common[b][c] != -1 || common[c][a] != -1)
+                        return false;
 
-		common[a][b] = c;
-		common[b][c] = a;
-		common[c][a] = b;
-	}
+                common[a][b] = c;
+                common[b][c] = a;
+                common[c][a] = b;
+        }
 
-	return true;
+        return true;
 }
 
 int graph_degree(int num_facets, int8_t facets[][3], int num_nodes, int8_t* degree)
 {
-	memset(degree, 0, sizeof(int8_t) * num_nodes);
+        memset(degree, 0, sizeof(int8_t) * num_nodes);
 
-	for (int i = 0;i<num_facets;i++)
-	{
-		int a = facets[i][0];
-		int b = facets[i][1];
-		int c = facets[i][2];
+        for (int i = 0;i<num_facets;i++)
+        {
+                int a = facets[i][0];
+                int b = facets[i][1];
+                int c = facets[i][2];
 
-		degree[a]++;
-		degree[b]++;
-		degree[c]++;
-	}
+                degree[a]++;
+                degree[b]++;
+                degree[c]++;
+        }
 
-	int8_t max_degree = 0;
-	for (int i = 0;i<num_nodes;i++)
-		max_degree = std::max(max_degree, degree[i]);
+        int8_t max_degree = 0;
+        for (int i = 0;i<num_nodes;i++)
+                max_degree = std::max(max_degree, degree[i]);
 
-	return max_degree;
+        return max_degree;
 }
 
 }
diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp
index 5ac1f3916c..26ccd6a32f 100644
--- a/src/USER-PTM/ptm_index.cpp
+++ b/src/USER-PTM/ptm_index.cpp
@@ -28,66 +28,66 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include <string.h>
 
 static double calculate_interatomic_distance(int type, double scale) {
-	assert(type >= 1 && type <= 8);
+        assert(type >= 1 && type <= 8);
 
-	// these values should be equal to norm(template[1])
-	double c[9] = {0,
-	               1,
-	               1,
-	               (7. - 3.5 * sqrt(3)),
-	               1,
-	               1,
-	               sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
-	               sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
-	               -3. / 11 + 6 * sqrt(3) / 11};
-	return c[type] / scale;
+        // these values should be equal to norm(template[1])
+        double c[9] = {0,
+                       1,
+                       1,
+                       (7. - 3.5 * sqrt(3)),
+                       1,
+                       1,
+                       sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
+                       sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
+                       -3. / 11 + 6 * sqrt(3) / 11};
+        return c[type] / scale;
 }
 
 static double calculate_lattice_constant(int type,
                                          double interatomic_distance) {
-	assert(type >= 1 && type <= 8);
-	double c[9] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2),
-	               1, 4 / sqrt(3), 4 / sqrt(3), sqrt(3)};
-	return c[type] * interatomic_distance;
+        assert(type >= 1 && type <= 8);
+        double c[9] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2),
+                       1, 4 / sqrt(3), 4 / sqrt(3), sqrt(3)};
+        return c[type] * interatomic_distance;
 }
 
 static int rotate_into_fundamental_zone(int type,
                                         bool output_conventional_orientation,
                                         double *q) {
-	if (type == PTM_MATCH_SC)
-		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_FCC)
-		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_BCC)
-		return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-	if (type == PTM_MATCH_ICO)
-		return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q);
+        if (type == PTM_MATCH_SC)
+                return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+        if (type == PTM_MATCH_FCC)
+                return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+        if (type == PTM_MATCH_BCC)
+                return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+        if (type == PTM_MATCH_ICO)
+                return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q);
 
-	if (type == PTM_MATCH_HCP || type == PTM_MATCH_GRAPHENE) {
-		if (output_conventional_orientation) {
-			return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);
-		} else {
-			return ptm::rotate_quaternion_into_hcp_fundamental_zone(q);
-		}
-	}
+        if (type == PTM_MATCH_HCP || type == PTM_MATCH_GRAPHENE) {
+                if (output_conventional_orientation) {
+                        return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);
+                } else {
+                        return ptm::rotate_quaternion_into_hcp_fundamental_zone(q);
+                }
+        }
 
-	if (type == PTM_MATCH_DCUB) {
-		if (output_conventional_orientation) {
-			return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
-		} else {
-			return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q);
-		}
-	}
+        if (type == PTM_MATCH_DCUB) {
+                if (output_conventional_orientation) {
+                        return ptm::rotate_quaternion_into_cubic_fundamental_zone(q);
+                } else {
+                        return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q);
+                }
+        }
 
-	if (type == PTM_MATCH_DHEX) {
-		if (output_conventional_orientation) {
-			return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);			
-		} else {
-			return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q);
-		}
-	}
+        if (type == PTM_MATCH_DHEX) {
+                if (output_conventional_orientation) {
+                        return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q);
+                } else {
+                        return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q);
+                }
+        }
 
-	return -1;
+        return -1;
 }
 
 static void output_data(ptm::result_t *res, double (*points)[3],
@@ -97,94 +97,94 @@ static void output_data(ptm::result_t *res, double (*points)[3],
                         double *q, double *F, double *F_res, double *U,
                         double *P, double *p_interatomic_distance,
                         double *p_lattice_constant, size_t *output_indices) {
-	const ptm::refdata_t *ref = res->ref_struct;
-	if (ref == NULL)
-		return;
+        const ptm::refdata_t *ref = res->ref_struct;
+        if (ref == NULL)
+                return;
 
-	*p_type = ref->type;
-	if (p_alloy_type != NULL)
-		*p_alloy_type = ptm::find_alloy_type(ref, res->mapping, numbers);
+        *p_type = ref->type;
+        if (p_alloy_type != NULL)
+                *p_alloy_type = ptm::find_alloy_type(ref, res->mapping, numbers);
 
-	int8_t temp[PTM_MAX_POINTS];
-	memset(temp, -1, PTM_MAX_POINTS * sizeof(int8_t));
-	int bi = rotate_into_fundamental_zone(ref->type,
-	                                      output_conventional_orientation, res->q);
-	//todo: return if bi == -1
-	if (bi != -1)
-	{
-		if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
-		{
-			for (int i = 0; i < ref->num_nbrs + 1; i++)
-				temp[ref->mapping_conventional[bi][i]] = res->mapping[i];
-		}
-		else
-		{
-			for (int i = 0; i < ref->num_nbrs + 1; i++)
-				temp[ref->mapping[bi][i]] = res->mapping[i];
-		}
-	}
+        int8_t temp[PTM_MAX_POINTS];
+        memset(temp, -1, PTM_MAX_POINTS * sizeof(int8_t));
+        int bi = rotate_into_fundamental_zone(ref->type,
+                                              output_conventional_orientation, res->q);
+        //todo: return if bi == -1
+        if (bi != -1)
+        {
+                if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
+                {
+                        for (int i = 0; i < ref->num_nbrs + 1; i++)
+                                temp[ref->mapping_conventional[bi][i]] = res->mapping[i];
+                }
+                else
+                {
+                        for (int i = 0; i < ref->num_nbrs + 1; i++)
+                                temp[ref->mapping[bi][i]] = res->mapping[i];
+                }
+        }
 
-	memcpy(res->mapping, temp, (ref->num_nbrs + 1) * sizeof(int8_t));
+        memcpy(res->mapping, temp, (ref->num_nbrs + 1) * sizeof(int8_t));
 
-	if (F != NULL && F_res != NULL) {
-		double scaled_points[PTM_MAX_INPUT_POINTS][3];
+        if (F != NULL && F_res != NULL) {
+                double scaled_points[PTM_MAX_INPUT_POINTS][3];
 
-		ptm::subtract_barycentre(ref->num_nbrs + 1, points, scaled_points);
-		for (int i = 0; i < ref->num_nbrs + 1; i++) {
-			scaled_points[i][0] *= res->scale;
-			scaled_points[i][1] *= res->scale;
-			scaled_points[i][2] *= res->scale;
-		}
+                ptm::subtract_barycentre(ref->num_nbrs + 1, points, scaled_points);
+                for (int i = 0; i < ref->num_nbrs + 1; i++) {
+                        scaled_points[i][0] *= res->scale;
+                        scaled_points[i][1] *= res->scale;
+                        scaled_points[i][2] *= res->scale;
+                }
 
-		const double (*ref_template)[3] = ref->points;
-		const double (*ref_penrose)[3] = ref->penrose;
-		if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
-		{
-			if (ref->template_indices[bi] == 1)
-			{
-				ref_template = ref->points_alt1;
-				ref_penrose = ref->penrose_alt1;
-			}
-			else if (ref->template_indices[bi] == 2)
-			{
-				ref_template = ref->points_alt2;
-				ref_penrose = ref->penrose_alt2;
-			}
-			else if (ref->template_indices[bi] == 3)
-			{
-				ref_template = ref->points_alt3;
-				ref_penrose = ref->penrose_alt3;
-			}
-		}
+                const double (*ref_template)[3] = ref->points;
+                const double (*ref_penrose)[3] = ref->penrose;
+                if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX))
+                {
+                        if (ref->template_indices[bi] == 1)
+                        {
+                                ref_template = ref->points_alt1;
+                                ref_penrose = ref->penrose_alt1;
+                        }
+                        else if (ref->template_indices[bi] == 2)
+                        {
+                                ref_template = ref->points_alt2;
+                                ref_penrose = ref->penrose_alt2;
+                        }
+                        else if (ref->template_indices[bi] == 3)
+                        {
+                                ref_template = ref->points_alt3;
+                                ref_penrose = ref->penrose_alt3;
+                        }
+                }
 
-		ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref_template,
-		                                    res->mapping, scaled_points, ref_penrose,
-		                                    F, F_res);
-		if (ref->type == PTM_MATCH_GRAPHENE) // hack for pseudo-2d structures
-			F[8] = 1;
+                ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref_template,
+                                                    res->mapping, scaled_points, ref_penrose,
+                                                    F, F_res);
+                if (ref->type == PTM_MATCH_GRAPHENE) // hack for pseudo-2d structures
+                        F[8] = 1;
 
-		if (P != NULL && U != NULL)
-			ptm::polar_decomposition_3x3(F, false, U, P);
-	}
+                if (P != NULL && U != NULL)
+                        ptm::polar_decomposition_3x3(F, false, U, P);
+        }
 
-	if (output_indices != NULL)
-		for (int i = 0; i < ref->num_nbrs + 1; i++)
-			output_indices[i] = ordering[res->mapping[i]];
+        if (output_indices != NULL)
+                for (int i = 0; i < ref->num_nbrs + 1; i++)
+                        output_indices[i] = ordering[res->mapping[i]];
 
-	double interatomic_distance =
-	    calculate_interatomic_distance(ref->type, res->scale);
-	double lattice_constant =
-	    calculate_lattice_constant(ref->type, interatomic_distance);
+        double interatomic_distance =
+            calculate_interatomic_distance(ref->type, res->scale);
+        double lattice_constant =
+            calculate_lattice_constant(ref->type, interatomic_distance);
 
-	if (p_interatomic_distance != NULL)
-		*p_interatomic_distance = interatomic_distance;
+        if (p_interatomic_distance != NULL)
+                *p_interatomic_distance = interatomic_distance;
 
-	if (p_lattice_constant != NULL)
-		*p_lattice_constant = lattice_constant;
+        if (p_lattice_constant != NULL)
+                *p_lattice_constant = lattice_constant;
 
-	*p_rmsd = res->rmsd;
-	*p_scale = res->scale;
-	memcpy(q, res->q, 4 * sizeof(double));
+        *p_rmsd = res->rmsd;
+        *p_scale = res->scale;
+        memcpy(q, res->q, 4 * sizeof(double));
 }
 
 extern bool ptm_initialized;
@@ -199,104 +199,104 @@ int ptm_index(ptm_local_handle_t local_handle, size_t atom_index,
               double *F, double *F_res, double *U, double *P,
               double *p_interatomic_distance, double *p_lattice_constant,
               size_t *output_indices) {
-	assert(ptm_initialized);
+        assert(ptm_initialized);
 
-	int ret = 0;
-	ptm::result_t res;
-	res.ref_struct = NULL;
-	res.rmsd = INFINITY;
+        int ret = 0;
+        ptm::result_t res;
+        res.ref_struct = NULL;
+        res.rmsd = INFINITY;
 
-	size_t ordering[PTM_MAX_INPUT_POINTS];
-	int32_t numbers[PTM_MAX_INPUT_POINTS];
-	double points[PTM_MAX_INPUT_POINTS][3];
+        size_t ordering[PTM_MAX_INPUT_POINTS];
+        int32_t numbers[PTM_MAX_INPUT_POINTS];
+        double points[PTM_MAX_INPUT_POINTS][3];
 
-	size_t dordering[PTM_MAX_INPUT_POINTS];
-	int32_t dnumbers[PTM_MAX_INPUT_POINTS];
-	double dpoints[PTM_MAX_INPUT_POINTS][3];
+        size_t dordering[PTM_MAX_INPUT_POINTS];
+        int32_t dnumbers[PTM_MAX_INPUT_POINTS];
+        double dpoints[PTM_MAX_INPUT_POINTS][3];
 
-	size_t gordering[PTM_MAX_INPUT_POINTS];
-	int32_t gnumbers[PTM_MAX_INPUT_POINTS];
-	double gpoints[PTM_MAX_INPUT_POINTS][3];
+        size_t gordering[PTM_MAX_INPUT_POINTS];
+        int32_t gnumbers[PTM_MAX_INPUT_POINTS];
+        double gpoints[PTM_MAX_INPUT_POINTS][3];
 
-	ptm::convexhull_t ch;
-	double ch_points[PTM_MAX_INPUT_POINTS][3];
-	int num_lpoints = 0;
+        ptm::convexhull_t ch;
+        double ch_points[PTM_MAX_INPUT_POINTS][3];
+        int num_lpoints = 0;
 
-	if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO |
-	             PTM_CHECK_BCC)) {
-		int min_points = PTM_NUM_POINTS_SC;
-		if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
-			min_points = PTM_NUM_POINTS_FCC;
-		if (flags & PTM_CHECK_BCC)
-			min_points = PTM_NUM_POINTS_BCC;
+        if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO |
+                     PTM_CHECK_BCC)) {
+                int min_points = PTM_NUM_POINTS_SC;
+                if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
+                        min_points = PTM_NUM_POINTS_FCC;
+                if (flags & PTM_CHECK_BCC)
+                        min_points = PTM_NUM_POINTS_BCC;
 
-		num_lpoints = ptm::calculate_neighbour_ordering(
-		    local_handle, atom_index, min_points, get_neighbours, nbrlist, false,
-		    ordering, points, numbers);
-		if (num_lpoints >= min_points) {
-			ptm::normalize_vertices(num_lpoints, points, ch_points);
-			ch.ok = false;
+                num_lpoints = ptm::calculate_neighbour_ordering(
+                    local_handle, atom_index, min_points, get_neighbours, nbrlist, false,
+                    ordering, points, numbers);
+                if (num_lpoints >= min_points) {
+                        ptm::normalize_vertices(num_lpoints, points, ch_points);
+                        ch.ok = false;
 
-			if (flags & PTM_CHECK_SC)
-				ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res);
+                        if (flags & PTM_CHECK_SC)
+                                ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res);
 
-			if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
-				ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res);
+                        if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO))
+                                ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res);
 
-			if (flags & PTM_CHECK_BCC)
-				ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res);
-		}
-	}
+                        if (flags & PTM_CHECK_BCC)
+                                ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res);
+                }
+        }
 
-	if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) {
-		const int num_inner = 4, num_outer = 3, max_snbrs = 12;
-		ret = ptm::calculate_two_shell_neighbour_ordering(
-		    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
-		    num_outer, max_snbrs, false, dordering, dpoints, dnumbers);
-		if (ret == 0) {
-			ptm::normalize_vertices(PTM_NUM_NBRS_DCUB + 1, dpoints, ch_points);
-			ch.ok = false;
+        if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) {
+                const int num_inner = 4, num_outer = 3, max_snbrs = 12;
+                ret = ptm::calculate_two_shell_neighbour_ordering(
+                    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
+                    num_outer, max_snbrs, false, dordering, dpoints, dnumbers);
+                if (ret == 0) {
+                        ptm::normalize_vertices(PTM_NUM_NBRS_DCUB + 1, dpoints, ch_points);
+                        ch.ok = false;
 
-			ret = match_dcub_dhex(ch_points, dpoints, flags, &ch, &res);
-		}
-	}
+                        ret = match_dcub_dhex(ch_points, dpoints, flags, &ch, &res);
+                }
+        }
 
-	if (flags & PTM_CHECK_GRAPHENE) {
-		const int num_inner = 3, num_outer = 2, max_snbrs = 12;
-		ret = ptm::calculate_two_shell_neighbour_ordering(
-		    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
-		    num_outer, max_snbrs, true, gordering, gpoints, gnumbers);
-		if (ret == 0) {
-			ret = match_graphene(gpoints, &res);
-		}
-	}
+        if (flags & PTM_CHECK_GRAPHENE) {
+                const int num_inner = 3, num_outer = 2, max_snbrs = 12;
+                ret = ptm::calculate_two_shell_neighbour_ordering(
+                    (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner,
+                    num_outer, max_snbrs, true, gordering, gpoints, gnumbers);
+                if (ret == 0) {
+                        ret = match_graphene(gpoints, &res);
+                }
+        }
 
-	*p_type = PTM_MATCH_NONE;
-	if (p_alloy_type != NULL)
-		*p_alloy_type = PTM_ALLOY_NONE;
+        *p_type = PTM_MATCH_NONE;
+        if (p_alloy_type != NULL)
+                *p_alloy_type = PTM_ALLOY_NONE;
 
-	if (output_indices != NULL)
-		memset(output_indices, -1, PTM_MAX_INPUT_POINTS * sizeof(size_t));
+        if (output_indices != NULL)
+                memset(output_indices, -1, PTM_MAX_INPUT_POINTS * sizeof(size_t));
 
-	if (res.ref_struct == NULL)
-		return PTM_NO_ERROR;
+        if (res.ref_struct == NULL)
+                return PTM_NO_ERROR;
 
-	if (res.ref_struct->type == PTM_MATCH_DCUB ||
-	    res.ref_struct->type == PTM_MATCH_DHEX) {
-		output_data(&res, dpoints, dnumbers, dordering,
-		            output_conventional_orientation, p_type, p_alloy_type, p_scale,
-		            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
-		            p_lattice_constant, output_indices);
-	} else if (res.ref_struct->type == PTM_MATCH_GRAPHENE) {
-		output_data(&res, gpoints, gnumbers, gordering,
-		            output_conventional_orientation, p_type, p_alloy_type, p_scale,
-		            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
-		            p_lattice_constant, output_indices);
-	} else {
-		output_data(&res, points, numbers, ordering, output_conventional_orientation,
-		            p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, U, P,
-		            p_interatomic_distance, p_lattice_constant, output_indices);
-	}
+        if (res.ref_struct->type == PTM_MATCH_DCUB ||
+            res.ref_struct->type == PTM_MATCH_DHEX) {
+                output_data(&res, dpoints, dnumbers, dordering,
+                            output_conventional_orientation, p_type, p_alloy_type, p_scale,
+                            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
+                            p_lattice_constant, output_indices);
+        } else if (res.ref_struct->type == PTM_MATCH_GRAPHENE) {
+                output_data(&res, gpoints, gnumbers, gordering,
+                            output_conventional_orientation, p_type, p_alloy_type, p_scale,
+                            p_rmsd, q, F, F_res, U, P, p_interatomic_distance,
+                            p_lattice_constant, output_indices);
+        } else {
+                output_data(&res, points, numbers, ordering, output_conventional_orientation,
+                            p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, U, P,
+                            p_interatomic_distance, p_lattice_constant, output_indices);
+        }
 
-	return PTM_NO_ERROR;
+        return PTM_NO_ERROR;
 }
diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp
index 73a0f16d72..49fbb8a0fe 100644
--- a/src/USER-PTM/ptm_initialize_data.cpp
+++ b/src/USER-PTM/ptm_initialize_data.cpp
@@ -19,62 +19,62 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 static void make_facets_clockwise(int num_facets, int8_t (*facets)[3], const double (*points)[3])
 {
-	double plane_normal[3];
-	double origin[3] = {0, 0, 0};
+        double plane_normal[3];
+        double origin[3] = {0, 0, 0};
 
-	for (int i = 0;i<num_facets;i++)
-		ptm::add_facet(points, facets[i][0], facets[i][1], facets[i][2], facets[i], plane_normal, origin);
+        for (int i = 0;i<num_facets;i++)
+                ptm::add_facet(points, facets[i][0], facets[i][1], facets[i][2], facets[i], plane_normal, origin);
 }
 
 static int initialize_graphs(const ptm::refdata_t* s, int8_t* colours)
 {
-	for (int i = 0;i<s->num_graphs;i++)
-	{
-		int8_t code[2 * PTM_MAX_EDGES];
-		int8_t degree[PTM_MAX_NBRS];
-		int _max_degree = ptm::graph_degree(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree);
-		assert(_max_degree <= s->max_degree);
+        for (int i = 0;i<s->num_graphs;i++)
+        {
+                int8_t code[2 * PTM_MAX_EDGES];
+                int8_t degree[PTM_MAX_NBRS];
+                int _max_degree = ptm::graph_degree(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree);
+                assert(_max_degree <= s->max_degree);
 
-		make_facets_clockwise(s->num_facets, s->graphs[i].facets, &s->points[1]);
-		int ret = ptm::canonical_form_coloured(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree, colours, s->graphs[i].canonical_labelling, (int8_t*)&code[0], &s->graphs[i].hash);
-		if (ret != 0)
-			return ret;		
-	}
+                make_facets_clockwise(s->num_facets, s->graphs[i].facets, &s->points[1]);
+                int ret = ptm::canonical_form_coloured(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree, colours, s->graphs[i].canonical_labelling, (int8_t*)&code[0], &s->graphs[i].hash);
+                if (ret != 0)
+                        return ret;
+        }
 
-	return PTM_NO_ERROR;
+        return PTM_NO_ERROR;
 }
 
 bool ptm_initialized = false;
 int ptm_initialize_global()
 {
-	if (ptm_initialized)
-		return PTM_NO_ERROR;
+        if (ptm_initialized)
+                return PTM_NO_ERROR;
 
-	int8_t colours[PTM_MAX_POINTS] = {0};
-	int8_t dcolours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
+        int8_t colours[PTM_MAX_POINTS] = {0};
+        int8_t dcolours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
 
-	int ret = initialize_graphs(&ptm::structure_sc, colours);
-	ret |= initialize_graphs(&ptm::structure_fcc, colours);
-	ret |= initialize_graphs(&ptm::structure_hcp, colours);
-	ret |= initialize_graphs(&ptm::structure_ico, colours);
-	ret |= initialize_graphs(&ptm::structure_bcc, colours);
-	ret |= initialize_graphs(&ptm::structure_dcub, dcolours);
-	ret |= initialize_graphs(&ptm::structure_dhex, dcolours);
+        int ret = initialize_graphs(&ptm::structure_sc, colours);
+        ret |= initialize_graphs(&ptm::structure_fcc, colours);
+        ret |= initialize_graphs(&ptm::structure_hcp, colours);
+        ret |= initialize_graphs(&ptm::structure_ico, colours);
+        ret |= initialize_graphs(&ptm::structure_bcc, colours);
+        ret |= initialize_graphs(&ptm::structure_dcub, dcolours);
+        ret |= initialize_graphs(&ptm::structure_dhex, dcolours);
 
-	if (ret == PTM_NO_ERROR)
-		ptm_initialized = true;
+        if (ret == PTM_NO_ERROR)
+                ptm_initialized = true;
 
-	return ret;
+        return ret;
 }
 
 ptm_local_handle_t ptm_initialize_local()
 {
-	assert(ptm_initialized);
-	return (ptm_local_handle_t)ptm::voronoi_initialize_local();
+        assert(ptm_initialized);
+        return (ptm_local_handle_t)ptm::voronoi_initialize_local();
 }
 
 void ptm_uninitialize_local(ptm_local_handle_t ptr)
 {
-	ptm::voronoi_uninitialize_local(ptr);
+        ptm::voronoi_uninitialize_local(ptr);
 }
 
diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h
index 47b7aa4f20..20c9921962 100644
--- a/src/USER-PTM/ptm_initialize_data.h
+++ b/src/USER-PTM/ptm_initialize_data.h
@@ -25,186 +25,186 @@ namespace ptm {
 
 typedef struct
 {
-	int type;
-	int num_nbrs;
-	int num_facets;
-	int max_degree;
-	int num_graphs;
-	graph_t* graphs;
-	const double (*points)[3];
-	const double (*points_alt1)[3];
-	const double (*points_alt2)[3];
-	const double (*points_alt3)[3];
-	const double (*penrose)[3];
-	const double (*penrose_alt1)[3];
-	const double (*penrose_alt2)[3];
-	const double (*penrose_alt3)[3];
-	int num_mappings;
-	const int8_t (*mapping)[PTM_MAX_POINTS];
-	const int8_t (*mapping_conventional)[PTM_MAX_POINTS];
-	const int8_t *template_indices;
+        int type;
+        int num_nbrs;
+        int num_facets;
+        int max_degree;
+        int num_graphs;
+        graph_t* graphs;
+        const double (*points)[3];
+        const double (*points_alt1)[3];
+        const double (*points_alt2)[3];
+        const double (*points_alt3)[3];
+        const double (*penrose)[3];
+        const double (*penrose_alt1)[3];
+        const double (*penrose_alt2)[3];
+        const double (*penrose_alt3)[3];
+        int num_mappings;
+        const int8_t (*mapping)[PTM_MAX_POINTS];
+        const int8_t (*mapping_conventional)[PTM_MAX_POINTS];
+        const int8_t *template_indices;
 } refdata_t;
 
 
-const refdata_t structure_sc = {	PTM_MATCH_SC,			//.type
-					6,				//.num_nbrs
-					8,				//.num_facets
-					4,				//.max_degree
-					NUM_SC_GRAPHS,			//.num_graphs
-					graphs_sc,			//.graphs
-					ptm_template_sc,		//.points
-					NULL,				//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_sc,			//.penrose
-					NULL,				//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_CUBIC_MAPPINGS,		//.num_mappings
-					mapping_sc,			//.mapping
-					NULL,				//.mapping_conventional
-					NULL,				//.template_indices
-				};
+const refdata_t structure_sc = {        PTM_MATCH_SC,                        //.type
+                                        6,                                //.num_nbrs
+                                        8,                                //.num_facets
+                                        4,                                //.max_degree
+                                        NUM_SC_GRAPHS,                        //.num_graphs
+                                        graphs_sc,                        //.graphs
+                                        ptm_template_sc,                //.points
+                                        NULL,                                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_sc,                        //.penrose
+                                        NULL,                                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_CUBIC_MAPPINGS,                //.num_mappings
+                                        mapping_sc,                        //.mapping
+                                        NULL,                                //.mapping_conventional
+                                        NULL,                                //.template_indices
+                                };
 
-const refdata_t structure_fcc = {	PTM_MATCH_FCC,			//.type
-					12,				//.num_nbrs
-					20,				//.num_facets
-					6,				//.max_degree
-					NUM_FCC_GRAPHS,			//.num_graphs
-					graphs_fcc,			//.graphs
-					ptm_template_fcc,		//.points
-					NULL,				//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_fcc,			//.penrose
-					NULL,				//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_CUBIC_MAPPINGS,		//.num_mappings
-					mapping_fcc,			//.mapping
-					NULL,				//.mapping_conventional
-					NULL,				//.template_indices
-				};
+const refdata_t structure_fcc = {        PTM_MATCH_FCC,                        //.type
+                                        12,                                //.num_nbrs
+                                        20,                                //.num_facets
+                                        6,                                //.max_degree
+                                        NUM_FCC_GRAPHS,                        //.num_graphs
+                                        graphs_fcc,                        //.graphs
+                                        ptm_template_fcc,                //.points
+                                        NULL,                                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_fcc,                        //.penrose
+                                        NULL,                                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_CUBIC_MAPPINGS,                //.num_mappings
+                                        mapping_fcc,                        //.mapping
+                                        NULL,                                //.mapping_conventional
+                                        NULL,                                //.template_indices
+                                };
 
-const refdata_t structure_hcp = {	PTM_MATCH_HCP,			//.type
-					12,				//.num_nbrs
-					20,				//.num_facets
-					6,				//.max_degree
-					NUM_HCP_GRAPHS,			//.num_graphs
-					graphs_hcp,			//.graphs
-					ptm_template_hcp,		//.points
-					ptm_template_hcp_alt1,		//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_hcp,			//.penrose
-					penrose_hcp_alt1,		//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_HEX_MAPPINGS,		//.num_mappings
-					mapping_hcp,			//.mapping
-					mapping_hcp_conventional,	//.mapping_conventional
-					template_indices_hcp,		//.template_indices
-				};
+const refdata_t structure_hcp = {        PTM_MATCH_HCP,                        //.type
+                                        12,                                //.num_nbrs
+                                        20,                                //.num_facets
+                                        6,                                //.max_degree
+                                        NUM_HCP_GRAPHS,                        //.num_graphs
+                                        graphs_hcp,                        //.graphs
+                                        ptm_template_hcp,                //.points
+                                        ptm_template_hcp_alt1,                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_hcp,                        //.penrose
+                                        penrose_hcp_alt1,                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_HEX_MAPPINGS,                //.num_mappings
+                                        mapping_hcp,                        //.mapping
+                                        mapping_hcp_conventional,        //.mapping_conventional
+                                        template_indices_hcp,                //.template_indices
+                                };
 
-const refdata_t structure_ico = {	PTM_MATCH_ICO,			//.type
-					12,				//.num_nbrs
-					20,				//.num_facets
-					6,				//.max_degree
-					NUM_ICO_GRAPHS,			//.num_graphs
-					graphs_ico,			//.graphs
-					ptm_template_ico,		//.points
-					NULL,				//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_ico,			//.penrose
-					NULL,				//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_ICO_MAPPINGS,		//.num_mappings
-					mapping_ico,			//.mapping
-					NULL,				//.mapping_conventional
-					NULL,				//.template_indices
-				};
+const refdata_t structure_ico = {        PTM_MATCH_ICO,                        //.type
+                                        12,                                //.num_nbrs
+                                        20,                                //.num_facets
+                                        6,                                //.max_degree
+                                        NUM_ICO_GRAPHS,                        //.num_graphs
+                                        graphs_ico,                        //.graphs
+                                        ptm_template_ico,                //.points
+                                        NULL,                                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_ico,                        //.penrose
+                                        NULL,                                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_ICO_MAPPINGS,                //.num_mappings
+                                        mapping_ico,                        //.mapping
+                                        NULL,                                //.mapping_conventional
+                                        NULL,                                //.template_indices
+                                };
 
-const refdata_t structure_bcc = {	PTM_MATCH_BCC,			//.type
-					14,				//.num_nbrs
-					24,				//.num_facets
-					8,				//.max_degree
-					NUM_BCC_GRAPHS,			//.num_graphs
-					graphs_bcc,			//.graphs
-					ptm_template_bcc,		//.points
-					NULL,				//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_bcc,			//.penrose
-					NULL,				//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_CUBIC_MAPPINGS,		//.num_mappings
-					mapping_bcc,			//.mapping
-					NULL,				//.mapping_conventional
-					NULL,				//.template_indices
-				};
+const refdata_t structure_bcc = {        PTM_MATCH_BCC,                        //.type
+                                        14,                                //.num_nbrs
+                                        24,                                //.num_facets
+                                        8,                                //.max_degree
+                                        NUM_BCC_GRAPHS,                        //.num_graphs
+                                        graphs_bcc,                        //.graphs
+                                        ptm_template_bcc,                //.points
+                                        NULL,                                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_bcc,                        //.penrose
+                                        NULL,                                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_CUBIC_MAPPINGS,                //.num_mappings
+                                        mapping_bcc,                        //.mapping
+                                        NULL,                                //.mapping_conventional
+                                        NULL,                                //.template_indices
+                                };
 
-const refdata_t structure_dcub = {	PTM_MATCH_DCUB,			//.type
-					16,				//.num_nbrs
-					28,				//.num_facets
-					8,				//.max_degree
-					NUM_DCUB_GRAPHS,		//.num_graphs
-					graphs_dcub,			//.graphs
-					ptm_template_dcub,		//.points
-					ptm_template_dcub_alt1,		//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_dcub,			//.penrose
-					penrose_dcub_alt1,		//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					NUM_DCUB_MAPPINGS,		//.num_mappings
-					mapping_dcub,			//.mapping
-					mapping_dcub_conventional,	//.mapping_conventional
-					template_indices_dcub,		//.template_indices
-				};
+const refdata_t structure_dcub = {        PTM_MATCH_DCUB,                        //.type
+                                        16,                                //.num_nbrs
+                                        28,                                //.num_facets
+                                        8,                                //.max_degree
+                                        NUM_DCUB_GRAPHS,                //.num_graphs
+                                        graphs_dcub,                        //.graphs
+                                        ptm_template_dcub,                //.points
+                                        ptm_template_dcub_alt1,                //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_dcub,                        //.penrose
+                                        penrose_dcub_alt1,                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        NUM_DCUB_MAPPINGS,                //.num_mappings
+                                        mapping_dcub,                        //.mapping
+                                        mapping_dcub_conventional,        //.mapping_conventional
+                                        template_indices_dcub,                //.template_indices
+                                };
 
-const refdata_t structure_dhex = {	PTM_MATCH_DHEX,			//.type
-					16,				//.num_nbrs
-					28,				//.num_facets
-					8,				//.max_degree
-					NUM_DHEX_GRAPHS,		//.num_graphs
-					graphs_dhex,			//.graphs
-					ptm_template_dhex,		//.points
-					ptm_template_dhex_alt1,		//.points_alt1
-					ptm_template_dhex_alt2,		//.points_alt2
-					ptm_template_dhex_alt3,		//.points_alt3
-					penrose_dhex,			//.penrose
-					penrose_dhex_alt1,		//.penrose_alt1
-					penrose_dhex_alt2,		//.penrose_alt2
-					penrose_dhex_alt3,		//.penrose_alt3
-					NUM_DHEX_MAPPINGS,		//.num_mappings
-					mapping_dhex,			//.mapping
-					mapping_dhex_conventional,	//.mapping_conventional
-					template_indices_dhex,		//.template_indices
-				};
+const refdata_t structure_dhex = {        PTM_MATCH_DHEX,                        //.type
+                                        16,                                //.num_nbrs
+                                        28,                                //.num_facets
+                                        8,                                //.max_degree
+                                        NUM_DHEX_GRAPHS,                //.num_graphs
+                                        graphs_dhex,                        //.graphs
+                                        ptm_template_dhex,                //.points
+                                        ptm_template_dhex_alt1,                //.points_alt1
+                                        ptm_template_dhex_alt2,                //.points_alt2
+                                        ptm_template_dhex_alt3,                //.points_alt3
+                                        penrose_dhex,                        //.penrose
+                                        penrose_dhex_alt1,                //.penrose_alt1
+                                        penrose_dhex_alt2,                //.penrose_alt2
+                                        penrose_dhex_alt3,                //.penrose_alt3
+                                        NUM_DHEX_MAPPINGS,                //.num_mappings
+                                        mapping_dhex,                        //.mapping
+                                        mapping_dhex_conventional,        //.mapping_conventional
+                                        template_indices_dhex,                //.template_indices
+                                };
 
-const refdata_t structure_graphene = {	PTM_MATCH_GRAPHENE,		//.type
-					9,				//.num_nbrs
-					-1,				//.num_facets
-					-1,				//.max_degree
-					-1,				//.num_graphs
-					NULL,				//.graphs
-					ptm_template_graphene,		//.points
-					ptm_template_graphene_alt1,	//.points_alt1
-					NULL,				//.points_alt2
-					NULL,				//.points_alt3
-					penrose_graphene,		//.penrose
-					penrose_graphene_alt1,		//.penrose_alt1
-					NULL,				//.penrose_alt2
-					NULL,				//.penrose_alt3
-					-1,				//.num_mappings
-					mapping_graphene,		//.mapping
-					mapping_graphene_conventional,	//.mapping_conventional
-					template_indices_graphene,	//.template_indices
-				};
+const refdata_t structure_graphene = {        PTM_MATCH_GRAPHENE,                //.type
+                                        9,                                //.num_nbrs
+                                        -1,                                //.num_facets
+                                        -1,                                //.max_degree
+                                        -1,                                //.num_graphs
+                                        NULL,                                //.graphs
+                                        ptm_template_graphene,                //.points
+                                        ptm_template_graphene_alt1,        //.points_alt1
+                                        NULL,                                //.points_alt2
+                                        NULL,                                //.points_alt3
+                                        penrose_graphene,                //.penrose
+                                        penrose_graphene_alt1,                //.penrose_alt1
+                                        NULL,                                //.penrose_alt2
+                                        NULL,                                //.penrose_alt3
+                                        -1,                                //.num_mappings
+                                        mapping_graphene,                //.mapping
+                                        mapping_graphene_conventional,        //.mapping_conventional
+                                        template_indices_graphene,        //.template_indices
+                                };
 }
 
 #ifdef __cplusplus
diff --git a/src/USER-PTM/ptm_neighbour_ordering.cpp b/src/USER-PTM/ptm_neighbour_ordering.cpp
index 621ef2565f..cb72a43711 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.cpp
+++ b/src/USER-PTM/ptm_neighbour_ordering.cpp
@@ -25,375 +25,375 @@ namespace ptm {
 
 typedef struct
 {
-	double area;
-	double dist;
-	int index;
-	int inner;
-	int32_t number;
-	double offset[3];
+        double area;
+        double dist;
+        int index;
+        int inner;
+        int32_t number;
+        double offset[3];
 } sorthelper_t;
 
 typedef struct
 {
-	size_t index;
-	int32_t number;
-	double area;
-	double offset[3];
+        size_t index;
+        int32_t number;
+        double area;
+        double offset[3];
 
 } solidnbr_t;
 
 static bool sorthelper_compare(sorthelper_t const& a, sorthelper_t const& b)
 {
-	if (a.area > b.area)
-		return true;
+        if (a.area > b.area)
+                return true;
 
-	if (a.area < b.area)
-		return false;
+        if (a.area < b.area)
+                return false;
 
-	if (a.dist < b.dist)
-		return true;
+        if (a.dist < b.dist)
+                return true;
 
-	return false;
+        return false;
 }
 
 static double dot_product(double* a, double* b)
 {
-	return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
+        return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
 }
 
 static void cross_product(double* a, double* b, double* c)
 {
-	c[0] = a[1] * b[2] - a[2] * b[1];
-	c[1] = a[2] * b[0] - a[0] * b[2];
-	c[2] = a[0] * b[1] - a[1] * b[0];
+        c[0] = a[1] * b[2] - a[2] * b[1];
+        c[1] = a[2] * b[0] - a[0] * b[2];
+        c[2] = a[0] * b[1] - a[1] * b[0];
 }
 
-static double calculate_solid_angle(double* R1, double* R2, double* R3)	//norms of R1-R3 must be 1
+static double calculate_solid_angle(double* R1, double* R2, double* R3)        //norms of R1-R3 must be 1
 {
-	double R2R3[3];
-	cross_product(R2, R3, R2R3);
-	double numerator = dot_product(R1, R2R3);
+        double R2R3[3];
+        cross_product(R2, R3, R2R3);
+        double numerator = dot_product(R1, R2R3);
 
-	double r1r2 = dot_product(R1, R2);
-	double r2r3 = dot_product(R2, R3);
-	double r3r1 = dot_product(R3, R1);
+        double r1r2 = dot_product(R1, R2);
+        double r2r3 = dot_product(R2, R3);
+        double r3r1 = dot_product(R3, R1);
 
-	double denominator = 1 + r1r2 + r3r1 + r2r3;
-	return fabs(2 * atan2(numerator, denominator));
+        double denominator = 1 + r1r2 + r3r1 + r2r3;
+        return fabs(2 * atan2(numerator, denominator));
 }
 
 //todo: change voronoi code to return errors rather than exiting
 static int calculate_voronoi_face_areas(int num_points, const double (*_points)[3], double* normsq, double max_norm, ptm_voro::voronoicell_neighbor* v, bool calc_solid_angles,
-						std::vector<int>& nbr_indices, std::vector<double>& face_areas)
+                                                std::vector<int>& nbr_indices, std::vector<double>& face_areas)
 {
-	const double k = 10 * max_norm;
-	v->init(-k,k,-k,k,-k,k);
+        const double k = 10 * max_norm;
+        v->init(-k,k,-k,k,-k,k);
 
-	for (int i=1;i<num_points;i++)
-	{
-		double x = _points[i][0] - _points[0][0];
-		double y = _points[i][1] - _points[0][1];
-		double z = _points[i][2] - _points[0][2];
-		v->nplane(x,y,z,normsq[i],i);
-	}
+        for (int i=1;i<num_points;i++)
+        {
+                double x = _points[i][0] - _points[0][0];
+                double y = _points[i][1] - _points[0][1];
+                double z = _points[i][2] - _points[0][2];
+                v->nplane(x,y,z,normsq[i],i);
+        }
 
-	v->neighbors(nbr_indices);
+        v->neighbors(nbr_indices);
 
 //v->face_areas(face_areas);
-	if (!calc_solid_angles)
-	{
-		v->face_areas(face_areas);
-		return 0;
-	}
-	else
-	{
-		std::vector<int> face_vertices;
-		std::vector<double> vertices;
+        if (!calc_solid_angles)
+        {
+                v->face_areas(face_areas);
+                return 0;
+        }
+        else
+        {
+                std::vector<int> face_vertices;
+                std::vector<double> vertices;
 
-		v->face_vertices(face_vertices);
-		v->vertices(0, 0, 0, vertices);
+                v->face_vertices(face_vertices);
+                v->vertices(0, 0, 0, vertices);
 
-		size_t num_vertices = vertices.size() / 3;
-		for (size_t i=0;i<num_vertices;i++)
-		{
-			double x = vertices[i * 3 + 0];
-			double y = vertices[i * 3 + 1];
-			double z = vertices[i * 3 + 2];
+                size_t num_vertices = vertices.size() / 3;
+                for (size_t i=0;i<num_vertices;i++)
+                {
+                        double x = vertices[i * 3 + 0];
+                        double y = vertices[i * 3 + 1];
+                        double z = vertices[i * 3 + 2];
 
-			double s = sqrt(x*x + y*y + z*z);
-			vertices[i * 3 + 0] /= s;
-			vertices[i * 3 + 1] /= s;
-			vertices[i * 3 + 2] /= s;
-		}
+                        double s = sqrt(x*x + y*y + z*z);
+                        vertices[i * 3 + 0] /= s;
+                        vertices[i * 3 + 1] /= s;
+                        vertices[i * 3 + 2] /= s;
+                }
 
-		int num_faces = v->number_of_faces();
+                int num_faces = v->number_of_faces();
 
 #ifdef DEBUG
-		printf("number of voronoi faces: %d\n", num_faces);
+                printf("number of voronoi faces: %d\n", num_faces);
 #endif
 
 //std::vector<double> solids(face_areas.size()+1);
 
-		size_t c = 0;
-		for (int current_face=0;current_face<num_faces;current_face++)
-		{
-			int num = face_vertices[c++];
+                size_t c = 0;
+                for (int current_face=0;current_face<num_faces;current_face++)
+                {
+                        int num = face_vertices[c++];
 
-			int point_index = nbr_indices[current_face];
-			if (point_index > 0)
-			{
-				double solid_angle = 0;
-				int u = face_vertices[c];
-				int v = face_vertices[c+1];
-				for (int i=2;i<num;i++)
-				{
-					int w = face_vertices[c+i];
-					double omega = calculate_solid_angle(&vertices[u*3], &vertices[v*3], &vertices[w*3]);
-					solid_angle += omega;
+                        int point_index = nbr_indices[current_face];
+                        if (point_index > 0)
+                        {
+                                double solid_angle = 0;
+                                int u = face_vertices[c];
+                                int v = face_vertices[c+1];
+                                for (int i=2;i<num;i++)
+                                {
+                                        int w = face_vertices[c+i];
+                                        double omega = calculate_solid_angle(&vertices[u*3], &vertices[v*3], &vertices[w*3]);
+                                        solid_angle += omega;
 
-					v = w;
-				}
+                                        v = w;
+                                }
 
-				face_areas[current_face] = solid_angle;
+                                face_areas[current_face] = solid_angle;
 //solids[current_face] = solid_angle;
-				//face_areas[point_index] = solid_angle;
-			}
+                                //face_areas[point_index] = solid_angle;
+                        }
 
-			c += num;
-		}
+                        c += num;
+                }
 
 #ifdef DEBUG
 printf("\n");
 for (int i=0;i<solids.size();i++)
 {
-	printf("%d\t%f\t%f\n", i, solids[i], face_areas[i]);
+        printf("%d\t%f\t%f\n", i, solids[i], face_areas[i]);
 }
 #endif
 
-		assert(c == face_vertices.size());
-		return 0;
-	}
+                assert(c == face_vertices.size());
+                return 0;
+        }
 }
 
 static int _calculate_neighbour_ordering(void* _voronoi_handle, int num_points, double (*_points)[3], bool calc_solid_angles, sorthelper_t* data)
 {
-	assert(num_points <= PTM_MAX_INPUT_POINTS);
+        assert(num_points <= PTM_MAX_INPUT_POINTS);
 
-	ptm_voro::voronoicell_neighbor* voronoi_handle = (ptm_voro::voronoicell_neighbor*)_voronoi_handle;
+        ptm_voro::voronoicell_neighbor* voronoi_handle = (ptm_voro::voronoicell_neighbor*)_voronoi_handle;
 
-	double max_norm = 0;
-	double points[PTM_MAX_INPUT_POINTS][3];
-	double normsq[PTM_MAX_INPUT_POINTS];
+        double max_norm = 0;
+        double points[PTM_MAX_INPUT_POINTS][3];
+        double normsq[PTM_MAX_INPUT_POINTS];
 
-	for (int i=0;i<num_points;i++)
-	{
-		double x = _points[i][0] - _points[0][0];
-		double y = _points[i][1] - _points[0][1];
-		double z = _points[i][2] - _points[0][2];
-		points[i][0] = x;
-		points[i][1] = y;
-		points[i][2] = z;
+        for (int i=0;i<num_points;i++)
+        {
+                double x = _points[i][0] - _points[0][0];
+                double y = _points[i][1] - _points[0][1];
+                double z = _points[i][2] - _points[0][2];
+                points[i][0] = x;
+                points[i][1] = y;
+                points[i][2] = z;
 
-		normsq[i] = x*x + y*y + z*z;
-		max_norm = std::max(max_norm, normsq[i]);
-	}
+                normsq[i] = x*x + y*y + z*z;
+                max_norm = std::max(max_norm, normsq[i]);
+        }
 
-	max_norm = sqrt(max_norm);
+        max_norm = sqrt(max_norm);
 
-	std::vector<int> nbr_indices(num_points + 6);
-	std::vector<double> face_areas(num_points + 6);
-	int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, calc_solid_angles, nbr_indices, face_areas);
-	if (ret != 0)
-		return ret;
+        std::vector<int> nbr_indices(num_points + 6);
+        std::vector<double> face_areas(num_points + 6);
+        int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, calc_solid_angles, nbr_indices, face_areas);
+        if (ret != 0)
+                return ret;
 
-	double areas[PTM_MAX_INPUT_POINTS];
-	memset(areas, 0, num_points * sizeof(double));
-	areas[0] = INFINITY;
-	for (size_t i=0;i<nbr_indices.size();i++)
-	{
-		int index = nbr_indices[i];
-		if (index > 0)
-			areas[index] = face_areas[i];
-	}
+        double areas[PTM_MAX_INPUT_POINTS];
+        memset(areas, 0, num_points * sizeof(double));
+        areas[0] = INFINITY;
+        for (size_t i=0;i<nbr_indices.size();i++)
+        {
+                int index = nbr_indices[i];
+                if (index > 0)
+                        areas[index] = face_areas[i];
+        }
 
-	for (int i=0;i<num_points;i++)
-	{
-		assert(areas[i] == areas[i]);
-		data[i].area = areas[i];
-		data[i].dist = normsq[i];
-		data[i].index = i;
-		memcpy(data[i].offset, points[i], 3 * sizeof(double));
-	}
+        for (int i=0;i<num_points;i++)
+        {
+                assert(areas[i] == areas[i]);
+                data[i].area = areas[i];
+                data[i].dist = normsq[i];
+                data[i].index = i;
+                memcpy(data[i].offset, points[i], 3 * sizeof(double));
+        }
 
-	std::sort(data, data + num_points, &sorthelper_compare);
-	return ret;
+        std::sort(data, data + num_points, &sorthelper_compare);
+        return ret;
 }
 
-int calculate_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
-					double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
-					size_t* indices, double (*points)[3], int32_t* numbers)
+int calculate_neighbour_ordering(        void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
+                                        double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
+                                        size_t* indices, double (*points)[3], int32_t* numbers)
 {
-	size_t nbr_indices[PTM_MAX_INPUT_POINTS];
-	int32_t nbr_numbers[PTM_MAX_INPUT_POINTS];
-	double nbr_pos[PTM_MAX_INPUT_POINTS][3];
-	int num_points = get_neighbours(nbrlist, atom_index, atom_index, PTM_MAX_INPUT_POINTS, nbr_indices, nbr_numbers, nbr_pos);
-	if (num_points < min_points)
-		return -1;
+        size_t nbr_indices[PTM_MAX_INPUT_POINTS];
+        int32_t nbr_numbers[PTM_MAX_INPUT_POINTS];
+        double nbr_pos[PTM_MAX_INPUT_POINTS][3];
+        int num_points = get_neighbours(nbrlist, atom_index, atom_index, PTM_MAX_INPUT_POINTS, nbr_indices, nbr_numbers, nbr_pos);
+        if (num_points < min_points)
+                return -1;
 
-	sorthelper_t data[PTM_MAX_INPUT_POINTS];
-	int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, nbr_pos, calc_solid_angles, data);
-	if (ret != 0)
-		return ret;
+        sorthelper_t data[PTM_MAX_INPUT_POINTS];
+        int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, nbr_pos, calc_solid_angles, data);
+        if (ret != 0)
+                return ret;
 
-	for (int i=0;i<num_points;i++)
-	{
-		int index = data[i].index;
-		indices[i] = nbr_indices[index];
-		numbers[i] = nbr_numbers[index];
-		memcpy(&points[i], nbr_pos[index], 3 * sizeof(double));
-	}
+        for (int i=0;i<num_points;i++)
+        {
+                int index = data[i].index;
+                indices[i] = nbr_indices[index];
+                numbers[i] = nbr_numbers[index];
+                memcpy(&points[i], nbr_pos[index], 3 * sizeof(double));
+        }
 
-	return num_points;
+        return num_points;
 }
 
 static int find_diamond_neighbours(void* _voronoi_handle, int num_points, double (*_points)[3], size_t* nbr_indices, int32_t* nbr_numbers, int num_solid_nbrs, bool calc_solid_angles, solidnbr_t* nbrlist)
 {
-	sorthelper_t data[PTM_MAX_INPUT_POINTS];
-	int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, _points, calc_solid_angles, data);
-	if (ret != 0)
-		return ret;
+        sorthelper_t data[PTM_MAX_INPUT_POINTS];
+        int ret = _calculate_neighbour_ordering(_voronoi_handle, num_points, _points, calc_solid_angles, data);
+        if (ret != 0)
+                return ret;
 
-	int n = std::min(num_solid_nbrs, num_points - 1);
-	for (int i=0;i<n;i++)
-	{
-		nbrlist[i].index = nbr_indices[data[i+1].index];
-		nbrlist[i].area = data[i+1].area;
-		nbrlist[i].number = nbr_numbers[data[i+1].index];
-		memcpy(nbrlist[i].offset, data[i+1].offset, 3 * sizeof(double));
-	}
+        int n = std::min(num_solid_nbrs, num_points - 1);
+        for (int i=0;i<n;i++)
+        {
+                nbrlist[i].index = nbr_indices[data[i+1].index];
+                nbrlist[i].area = data[i+1].area;
+                nbrlist[i].number = nbr_numbers[data[i+1].index];
+                memcpy(nbrlist[i].offset, data[i+1].offset, 3 * sizeof(double));
+        }
 
-	return ret;
+        return ret;
 }
 
 void* voronoi_initialize_local()
 {
-	ptm_voro::voronoicell_neighbor* ptr = new ptm_voro::voronoicell_neighbor;
-	return (void*)ptr;
+        ptm_voro::voronoicell_neighbor* ptr = new ptm_voro::voronoicell_neighbor;
+        return (void*)ptr;
 }
 
 void voronoi_uninitialize_local(void* _ptr)
 {
-	ptm_voro::voronoicell_neighbor* ptr = (ptm_voro::voronoicell_neighbor*)_ptr;
-	delete ptr;
+        ptm_voro::voronoicell_neighbor* ptr = (ptm_voro::voronoicell_neighbor*)_ptr;
+        delete ptr;
 }
 
 #define MAX_INNER 4
 #define MAX_SNBRS 12
 
-int calculate_two_shell_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
-						int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
-						size_t* nbr_indices, double (*points)[3], int32_t* numbers)
+int calculate_two_shell_neighbour_ordering(        void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+                                                int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
+                                                size_t* nbr_indices, double (*points)[3], int32_t* numbers)
 {
-	assert(num_inner <= MAX_INNER);
+        assert(num_inner <= MAX_INNER);
 
-	size_t central_nbr_indices[MAX_SNBRS + 1];
-	int32_t central_nbr_numbers[MAX_SNBRS + 1];
-	double central_nbr_pos[MAX_SNBRS + 1][3];
-	int num_points = get_neighbours(nbrlist, atom_index, atom_index, max_snbrs + 1, central_nbr_indices, central_nbr_numbers, central_nbr_pos);
-	if (num_points < num_inner + 1)
-		return -1;
+        size_t central_nbr_indices[MAX_SNBRS + 1];
+        int32_t central_nbr_numbers[MAX_SNBRS + 1];
+        double central_nbr_pos[MAX_SNBRS + 1][3];
+        int num_points = get_neighbours(nbrlist, atom_index, atom_index, max_snbrs + 1, central_nbr_indices, central_nbr_numbers, central_nbr_pos);
+        if (num_points < num_inner + 1)
+                return -1;
 
-	solidnbr_t central_solid[MAX_SNBRS];
-	int ret = find_diamond_neighbours(_voronoi_handle, num_points, central_nbr_pos, central_nbr_indices, central_nbr_numbers, max_snbrs, calc_solid_angles, central_solid);
-	if (ret != 0)
-		return ret;
+        solidnbr_t central_solid[MAX_SNBRS];
+        int ret = find_diamond_neighbours(_voronoi_handle, num_points, central_nbr_pos, central_nbr_indices, central_nbr_numbers, max_snbrs, calc_solid_angles, central_solid);
+        if (ret != 0)
+                return ret;
 
 
-	sorthelper_t data[MAX_INNER * 6];
-	nbr_indices[0] = atom_index;
-	numbers[0] = central_nbr_numbers[0];
-	memset(&points[0], 0, 3 * sizeof(double));
+        sorthelper_t data[MAX_INNER * 6];
+        nbr_indices[0] = atom_index;
+        numbers[0] = central_nbr_numbers[0];
+        memset(&points[0], 0, 3 * sizeof(double));
 
-	std::set<size_t> claimed;
-	claimed.insert(atom_index);
-	for (int i=0;i<num_inner;i++)
-	{
-		nbr_indices[i+1] = central_solid[i].index;
-		numbers[i+1] = central_solid[i].number;
-		memcpy(&points[i+1], central_solid[i].offset, 3 * sizeof(double));
+        std::set<size_t> claimed;
+        claimed.insert(atom_index);
+        for (int i=0;i<num_inner;i++)
+        {
+                nbr_indices[i+1] = central_solid[i].index;
+                numbers[i+1] = central_solid[i].number;
+                memcpy(&points[i+1], central_solid[i].offset, 3 * sizeof(double));
 
-		claimed.insert(central_solid[i].index);
-	}
+                claimed.insert(central_solid[i].index);
+        }
 
-	int index = 0;
-	for (int i=0;i<num_inner;i++)
-	{
-		size_t inner_index = central_solid[i].index;
+        int index = 0;
+        for (int i=0;i<num_inner;i++)
+        {
+                size_t inner_index = central_solid[i].index;
 
-		//----------------------------------------------
-		size_t inner_nbr_indices[MAX_SNBRS + 1];
-		int32_t inner_nbr_numbers[MAX_SNBRS + 1];
-		double inner_nbr_pos[MAX_SNBRS + 1][3];
-		int num_points = get_neighbours(nbrlist, atom_index, inner_index, max_snbrs + 1, inner_nbr_indices, inner_nbr_numbers, inner_nbr_pos);
-		if (num_points < num_inner + 1)
-			return -1;
+                //----------------------------------------------
+                size_t inner_nbr_indices[MAX_SNBRS + 1];
+                int32_t inner_nbr_numbers[MAX_SNBRS + 1];
+                double inner_nbr_pos[MAX_SNBRS + 1][3];
+                int num_points = get_neighbours(nbrlist, atom_index, inner_index, max_snbrs + 1, inner_nbr_indices, inner_nbr_numbers, inner_nbr_pos);
+                if (num_points < num_inner + 1)
+                        return -1;
 
-		solidnbr_t inner_solid[MAX_SNBRS];
-		ret = find_diamond_neighbours(_voronoi_handle, num_points, inner_nbr_pos, inner_nbr_indices, inner_nbr_numbers, max_snbrs, calc_solid_angles, inner_solid);
-		if (ret != 0)
-			return ret;
-		//----------------------------------------------
+                solidnbr_t inner_solid[MAX_SNBRS];
+                ret = find_diamond_neighbours(_voronoi_handle, num_points, inner_nbr_pos, inner_nbr_indices, inner_nbr_numbers, max_snbrs, calc_solid_angles, inner_solid);
+                if (ret != 0)
+                        return ret;
+                //----------------------------------------------
 
-		int n = std::min(6, num_points);
-		for (int j=0;j<n;j++)
-		{
-			bool already_claimed = claimed.find(inner_solid[j].index) != claimed.end();
-			if (already_claimed)
-				continue;
+                int n = std::min(6, num_points);
+                for (int j=0;j<n;j++)
+                {
+                        bool already_claimed = claimed.find(inner_solid[j].index) != claimed.end();
+                        if (already_claimed)
+                                continue;
 
-			data[index].inner = i;
-			data[index].index = inner_solid[j].index;
-			data[index].area = inner_solid[j].area;
-			data[index].dist = 0;
-			data[index].number = inner_solid[j].number;
+                        data[index].inner = i;
+                        data[index].index = inner_solid[j].index;
+                        data[index].area = inner_solid[j].area;
+                        data[index].dist = 0;
+                        data[index].number = inner_solid[j].number;
 
-			memcpy(data[index].offset, inner_solid[j].offset, 3 * sizeof(double));
-			for (int k=0;k<3;k++)
-				data[index].offset[k] += central_solid[i].offset[k];
+                        memcpy(data[index].offset, inner_solid[j].offset, 3 * sizeof(double));
+                        for (int k=0;k<3;k++)
+                                data[index].offset[k] += central_solid[i].offset[k];
 
-			index++;
-		}
-	}
+                        index++;
+                }
+        }
 
-	int n = index;
-	std::sort(data, data + n, &sorthelper_compare);
+        int n = index;
+        std::sort(data, data + n, &sorthelper_compare);
 
-	int num_found = 0;
-	int counts[MAX_INNER] = {0};
-	for (int i=0;i<n;i++)
-	{
-		int inner = data[i].inner;
-		int nbr_atom_index = data[i].index;
+        int num_found = 0;
+        int counts[MAX_INNER] = {0};
+        for (int i=0;i<n;i++)
+        {
+                int inner = data[i].inner;
+                int nbr_atom_index = data[i].index;
 
-		bool already_claimed = claimed.find(nbr_atom_index) != claimed.end();
-		if (counts[inner] >= num_outer || already_claimed)
-			continue;
+                bool already_claimed = claimed.find(nbr_atom_index) != claimed.end();
+                if (counts[inner] >= num_outer || already_claimed)
+                        continue;
 
-		nbr_indices[1 + num_inner + num_outer * inner + counts[inner]] = nbr_atom_index;
-		numbers[1 + num_inner + num_outer * inner + counts[inner]] = data[i].number;
-		memcpy(points[1 + num_inner + num_outer * inner + counts[inner]], &data[i].offset, 3 * sizeof(double));
-		claimed.insert(nbr_atom_index);
+                nbr_indices[1 + num_inner + num_outer * inner + counts[inner]] = nbr_atom_index;
+                numbers[1 + num_inner + num_outer * inner + counts[inner]] = data[i].number;
+                memcpy(points[1 + num_inner + num_outer * inner + counts[inner]], &data[i].offset, 3 * sizeof(double));
+                claimed.insert(nbr_atom_index);
 
-		counts[inner]++;
-		num_found++;
-		if (num_found >= num_inner * num_outer)
-			break;
-	}
+                counts[inner]++;
+                num_found++;
+                if (num_found >= num_inner * num_outer)
+                        break;
+        }
 
-	if (num_found != num_inner * num_outer)
-		return -1;
+        if (num_found != num_inner * num_outer)
+                return -1;
 
-	return 0;
+        return 0;
 }
 
 }
diff --git a/src/USER-PTM/ptm_neighbour_ordering.h b/src/USER-PTM/ptm_neighbour_ordering.h
index 038d6c400b..4a4fb8ce8b 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.h
+++ b/src/USER-PTM/ptm_neighbour_ordering.h
@@ -14,13 +14,13 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 namespace ptm {
 
-int calculate_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
-					double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
-					size_t* nbr_indices, double (*points)[3], int32_t* numbers);
+int calculate_neighbour_ordering(        void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers,
+                                        double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles,
+                                        size_t* nbr_indices, double (*points)[3], int32_t* numbers);
 
-int calculate_two_shell_neighbour_ordering(	void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
-						int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
-						size_t* nbr_indices, double (*points)[3], int32_t* numbers);
+int calculate_two_shell_neighbour_ordering(        void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist,
+                                                int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles,
+                                                size_t* nbr_indices, double (*points)[3], int32_t* numbers);
 
 void* voronoi_initialize_local();
 void voronoi_uninitialize_local(void* ptr);
diff --git a/src/USER-PTM/ptm_normalize_vertices.cpp b/src/USER-PTM/ptm_normalize_vertices.cpp
index 3d35fbce43..8817e9faaf 100644
--- a/src/USER-PTM/ptm_normalize_vertices.cpp
+++ b/src/USER-PTM/ptm_normalize_vertices.cpp
@@ -13,54 +13,54 @@ namespace ptm {
 
 void subtract_barycentre(int num, double (*points)[3], double (*normalized)[3])
 {
-	//calculate barycentre
-	double sum[3] = {0, 0, 0};
-	for (int i=0;i<num;i++)
-	{
-		sum[0] += points[i][0];
-		sum[1] += points[i][1];
-		sum[2] += points[i][2];
-	}
+        //calculate barycentre
+        double sum[3] = {0, 0, 0};
+        for (int i=0;i<num;i++)
+        {
+                sum[0] += points[i][0];
+                sum[1] += points[i][1];
+                sum[2] += points[i][2];
+        }
 
-	sum[0] /= num;
-	sum[1] /= num;
-	sum[2] /= num;
+        sum[0] /= num;
+        sum[1] /= num;
+        sum[2] /= num;
 
-	//subtract barycentre
-	for (int i=0;i<num;i++)
-	{
-		normalized[i][0] = points[i][0] - sum[0];
-		normalized[i][1] = points[i][1] - sum[1];
-		normalized[i][2] = points[i][2] - sum[2];
-	}
+        //subtract barycentre
+        for (int i=0;i<num;i++)
+        {
+                normalized[i][0] = points[i][0] - sum[0];
+                normalized[i][1] = points[i][1] - sum[1];
+                normalized[i][2] = points[i][2] - sum[2];
+        }
 }
 
 double normalize_vertices(int num, double (*points)[3], double (*normalized)[3])
 {
-	subtract_barycentre(num, points, normalized);
+        subtract_barycentre(num, points, normalized);
 
-	//calculate mean length
-	double scale = 0.0;
-	for (int i=1;i<num;i++)
-	{
-		double x = normalized[i][0];
-		double y = normalized[i][1];
-		double z = normalized[i][2];
+        //calculate mean length
+        double scale = 0.0;
+        for (int i=1;i<num;i++)
+        {
+                double x = normalized[i][0];
+                double y = normalized[i][1];
+                double z = normalized[i][2];
 
-		double norm = sqrt(x*x + y*y + z*z);
-		scale += norm;
-	}
-	scale /= num;
+                double norm = sqrt(x*x + y*y + z*z);
+                scale += norm;
+        }
+        scale /= num;
 
-	//scale vertices such that mean length is 1
-	for (int i=0;i<num;i++)
-	{
-		normalized[i][0] /= scale;
-		normalized[i][1] /= scale;
-		normalized[i][2] /= scale;
-	}
+        //scale vertices such that mean length is 1
+        for (int i=0;i<num;i++)
+        {
+                normalized[i][0] /= scale;
+                normalized[i][1] /= scale;
+                normalized[i][2] /= scale;
+        }
 
-	return scale;
+        return scale;
 }
 
 }
diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp
index 6996d8dfef..f80224f84c 100644
--- a/src/USER-PTM/ptm_polar.cpp
+++ b/src/USER-PTM/ptm_polar.cpp
@@ -5,37 +5,37 @@
  *  It has been adapted to calculate the polar decomposition of a 3x3 matrix
  *  Adaption by P.M. Larsen
  *
- *  Original Author(s):	  Douglas L. Theobald
- *				  Department of Biochemistry
- *				  MS 009
- *				  Brandeis University
- *				  415 South St
- *				  Waltham, MA  02453
- *				  USA
+ *  Original Author(s):          Douglas L. Theobald
+ *                                  Department of Biochemistry
+ *                                  MS 009
+ *                                  Brandeis University
+ *                                  415 South St
+ *                                  Waltham, MA  02453
+ *                                  USA
  *
- *				  dtheobald@brandeis.edu
- *				
- *				  Pu Liu
- *				  Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
- *				  665 Stockton Drive
- *				  Exton, PA  19341
- *				  USA
+ *                                  dtheobald@brandeis.edu
  *
- *				  pliu24@its.jnj.com
+ *                                  Pu Liu
+ *                                  Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
+ *                                  665 Stockton Drive
+ *                                  Exton, PA  19341
+ *                                  USA
+ *
+ *                                  pliu24@its.jnj.com
  *
  *
- *	If you use this QCP rotation calculation method in a publication, please
- *	reference:
+ *        If you use this QCP rotation calculation method in a publication, please
+ *        reference:
  *
- *	  Douglas L. Theobald (2005)
- *	  "Rapid calculation of RMSD using a quaternion-based characteristic
- *	  polynomial."
- *	  Acta Crystallographica A 61(4):478-480.
+ *          Douglas L. Theobald (2005)
+ *          "Rapid calculation of RMSD using a quaternion-based characteristic
+ *          polynomial."
+ *          Acta Crystallographica A 61(4):478-480.
  *
- *	  Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009)
- *	  "Fast determination of the optimal rotational matrix for macromolecular
- *	  superpositions."
- *	  Journal of Computational Chemistry 31(7):1561-1563.
+ *          Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009)
+ *          "Fast determination of the optimal rotational matrix for macromolecular
+ *          superpositions."
+ *          Journal of Computational Chemistry 31(7):1561-1563.
  *
  *
  *  Copyright (c) 2009-2013 Pu Liu and Douglas L. Theobald
@@ -45,13 +45,13 @@
  *  provided that the following conditions are met:
  *
  *  * Redistributions of source code must retain the above copyright notice, this list of
- *	conditions and the following disclaimer.
+ *        conditions and the following disclaimer.
  *  * Redistributions in binary form must reproduce the above copyright notice, this list
- *	of conditions and the following disclaimer in the documentation and/or other materials
- *	provided with the distribution.
+ *        of conditions and the following disclaimer in the documentation and/or other materials
+ *        provided with the distribution.
  *  * Neither the name of the <ORGANIZATION> nor the names of its contributors may be used to
- *	endorse or promote products derived from this software without specific prior written
- *	permission.
+ *        endorse or promote products derived from this software without specific prior written
+ *        permission.
  *
  *  THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
  *  "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
@@ -65,23 +65,23 @@
  *  (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
  *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  *
- *  Source:		 started anew.
+ *  Source:                 started anew.
  *
  *  Change History:
- *	2009/04/13	  Started source
- *	2010/03/28	  Modified FastCalcRMSDAndRotation() to handle tiny qsqr
- *					If trying all rows of the adjoint still gives too small
- *					qsqr, then just return identity matrix. (DLT)
- *	2010/06/30	  Fixed prob in assigning A[9] = 0 in InnerProduct()
- *					invalid mem access
- *	2011/02/21	  Made CenterCoords use weights
- *	2011/05/02	  Finally changed CenterCoords declaration in qcprot.h
- *					Also changed some functions to static
- *	2011/07/08	  put in fabs() to fix taking sqrt of small neg numbers, fp error
- *	2012/07/26	  minor changes to comments and main.c, more info (v.1.4)
+ *        2009/04/13          Started source
+ *        2010/03/28          Modified FastCalcRMSDAndRotation() to handle tiny qsqr
+ *                                        If trying all rows of the adjoint still gives too small
+ *                                        qsqr, then just return identity matrix. (DLT)
+ *        2010/06/30          Fixed prob in assigning A[9] = 0 in InnerProduct()
+ *                                        invalid mem access
+ *        2011/02/21          Made CenterCoords use weights
+ *        2011/05/02          Finally changed CenterCoords declaration in qcprot.h
+ *                                        Also changed some functions to static
+ *        2011/07/08          put in fabs() to fix taking sqrt of small neg numbers, fp error
+ *        2012/07/26          minor changes to comments and main.c, more info (v.1.4)
  *
  *      2016/05/29        QCP method adapted for polar decomposition of a 3x3 matrix,
- *			  for use in Polyhedral Template Matching.
+ *                          for use in Polyhedral Template Matching.
  *
  ******************************************************************************/
 
@@ -95,246 +95,246 @@ namespace ptm {
 
 static void matmul_3x3(double* A, double* x, double* b)
 {
-	b[0] = A[0] * x[0] + A[1] * x[3] + A[2] * x[6];
-	b[3] = A[3] * x[0] + A[4] * x[3] + A[5] * x[6];
-	b[6] = A[6] * x[0] + A[7] * x[3] + A[8] * x[6];
+        b[0] = A[0] * x[0] + A[1] * x[3] + A[2] * x[6];
+        b[3] = A[3] * x[0] + A[4] * x[3] + A[5] * x[6];
+        b[6] = A[6] * x[0] + A[7] * x[3] + A[8] * x[6];
 
-	b[1] = A[0] * x[1] + A[1] * x[4] + A[2] * x[7];
-	b[4] = A[3] * x[1] + A[4] * x[4] + A[5] * x[7];
-	b[7] = A[6] * x[1] + A[7] * x[4] + A[8] * x[7];
+        b[1] = A[0] * x[1] + A[1] * x[4] + A[2] * x[7];
+        b[4] = A[3] * x[1] + A[4] * x[4] + A[5] * x[7];
+        b[7] = A[6] * x[1] + A[7] * x[4] + A[8] * x[7];
 
-	b[2] = A[0] * x[2] + A[1] * x[5] + A[2] * x[8];
-	b[5] = A[3] * x[2] + A[4] * x[5] + A[5] * x[8];
-	b[8] = A[6] * x[2] + A[7] * x[5] + A[8] * x[8];
+        b[2] = A[0] * x[2] + A[1] * x[5] + A[2] * x[8];
+        b[5] = A[3] * x[2] + A[4] * x[5] + A[5] * x[8];
+        b[8] = A[6] * x[2] + A[7] * x[5] + A[8] * x[8];
 }
 
 static double matrix_determinant_3x3(double* A)
 {
-	return    A[0] * (A[4]*A[8] - A[5]*A[7])
-		- A[1] * (A[3]*A[8] - A[5]*A[6])
-		+ A[2] * (A[3]*A[7] - A[4]*A[6]);
+        return    A[0] * (A[4]*A[8] - A[5]*A[7])
+                - A[1] * (A[3]*A[8] - A[5]*A[6])
+                + A[2] * (A[3]*A[7] - A[4]*A[6]);
 }
 
 static void flip_matrix(double* A)
 {
-	for (int i=0;i<9;i++)
-		A[i] = -A[i];
+        for (int i=0;i<9;i++)
+                A[i] = -A[i];
 }
 
 static bool optimal_quaternion(double* A, bool polar, double E0, double* p_nrmsdsq, double* qopt)
 {
-	const double evecprec = 1e-6;
-	const double evalprec = 1e-11;
+        const double evecprec = 1e-6;
+        const double evalprec = 1e-11;
 
-	double	Sxx = A[0], Sxy = A[1], Sxz = A[2],
-		Syx = A[3], Syy = A[4], Syz = A[5],
-		Szx = A[6], Szy = A[7], Szz = A[8];
+        double        Sxx = A[0], Sxy = A[1], Sxz = A[2],
+                Syx = A[3], Syy = A[4], Syz = A[5],
+                Szx = A[6], Szy = A[7], Szz = A[8];
 
-	double	Sxx2 = Sxx * Sxx, Syy2 = Syy * Syy, Szz2 = Szz * Szz,
-		Sxy2 = Sxy * Sxy, Syz2 = Syz * Syz, Sxz2 = Sxz * Sxz,
-		Syx2 = Syx * Syx, Szy2 = Szy * Szy, Szx2 = Szx * Szx;
+        double        Sxx2 = Sxx * Sxx, Syy2 = Syy * Syy, Szz2 = Szz * Szz,
+                Sxy2 = Sxy * Sxy, Syz2 = Syz * Syz, Sxz2 = Sxz * Sxz,
+                Syx2 = Syx * Syx, Szy2 = Szy * Szy, Szx2 = Szx * Szx;
 
-	double fnorm_squared = Sxx2 + Syy2 + Szz2 + Sxy2 + Syz2 + Sxz2 + Syx2 + Szy2 + Szx2;
+        double fnorm_squared = Sxx2 + Syy2 + Szz2 + Sxy2 + Syz2 + Sxz2 + Syx2 + Szy2 + Szx2;
 
-	double SyzSzymSyySzz2 = 2.0 * (Syz * Szy - Syy * Szz);
-	double Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2;
-	double SxzpSzx = Sxz + Szx;
-	double SyzpSzy = Syz + Szy;
-	double SxypSyx = Sxy + Syx;
-	double SyzmSzy = Syz - Szy;
-	double SxzmSzx = Sxz - Szx;
-	double SxymSyx = Sxy - Syx;
-	double SxxpSyy = Sxx + Syy;
-	double SxxmSyy = Sxx - Syy;
-	double Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2;
+        double SyzSzymSyySzz2 = 2.0 * (Syz * Szy - Syy * Szz);
+        double Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2;
+        double SxzpSzx = Sxz + Szx;
+        double SyzpSzy = Syz + Szy;
+        double SxypSyx = Sxy + Syx;
+        double SyzmSzy = Syz - Szy;
+        double SxzmSzx = Sxz - Szx;
+        double SxymSyx = Sxy - Syx;
+        double SxxpSyy = Sxx + Syy;
+        double SxxmSyy = Sxx - Syy;
+        double Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2;
 
-	double C[3];
-	C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2
-		 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2)
-		 + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz))
-		 + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz))
-		 + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz))
-		 + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz));
+        double C[3];
+        C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2
+                 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2)
+                 + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz))
+                 + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz))
+                 + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz))
+                 + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz));
 
-	C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz);
-	C[2] = -2.0 * fnorm_squared;
+        C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz);
+        C[2] = -2.0 * fnorm_squared;
 
-	//Newton-Raphson
-	double mxEigenV = polar ? sqrt(3 * fnorm_squared) : E0;
-	if (mxEigenV > evalprec)
-	{
-		for (int i=0;i<50;i++)
-		{
-			double oldg = mxEigenV;
-			double x2 = mxEigenV*mxEigenV;
-			double b = (x2 + C[2])*mxEigenV;
-			double a = b + C[1];
-			double delta = ((a * mxEigenV + C[0]) / (2 * x2 * mxEigenV + b + a));
-			mxEigenV -= delta;
-			if (fabs(mxEigenV - oldg) < fabs(evalprec * mxEigenV))
-				break;
-		}
-	}
-	else
-	{
-		mxEigenV = 0.0;
-	}
+        //Newton-Raphson
+        double mxEigenV = polar ? sqrt(3 * fnorm_squared) : E0;
+        if (mxEigenV > evalprec)
+        {
+                for (int i=0;i<50;i++)
+                {
+                        double oldg = mxEigenV;
+                        double x2 = mxEigenV*mxEigenV;
+                        double b = (x2 + C[2])*mxEigenV;
+                        double a = b + C[1];
+                        double delta = ((a * mxEigenV + C[0]) / (2 * x2 * mxEigenV + b + a));
+                        mxEigenV -= delta;
+                        if (fabs(mxEigenV - oldg) < fabs(evalprec * mxEigenV))
+                                break;
+                }
+        }
+        else
+        {
+                mxEigenV = 0.0;
+        }
 
-	(*p_nrmsdsq) = std::max(0.0, 2.0 * (E0 - mxEigenV));
+        (*p_nrmsdsq) = std::max(0.0, 2.0 * (E0 - mxEigenV));
 
-	double a11 = SxxpSyy + Szz - mxEigenV;
-	double a12 = SyzmSzy;
-	double a13 = -SxzmSzx;
-	double a14 = SxymSyx;
+        double a11 = SxxpSyy + Szz - mxEigenV;
+        double a12 = SyzmSzy;
+        double a13 = -SxzmSzx;
+        double a14 = SxymSyx;
 
-	double a21 = SyzmSzy;
-	double a22 = SxxmSyy - Szz  -mxEigenV;
-	double a23 = SxypSyx;
-	double a24 = SxzpSzx;
+        double a21 = SyzmSzy;
+        double a22 = SxxmSyy - Szz  -mxEigenV;
+        double a23 = SxypSyx;
+        double a24 = SxzpSzx;
 
-	double a31 = a13;
-	double a32 = a23;
-	double a33 = Syy - Sxx - Szz - mxEigenV;
-	double a34 = SyzpSzy;
+        double a31 = a13;
+        double a32 = a23;
+        double a33 = Syy - Sxx - Szz - mxEigenV;
+        double a34 = SyzpSzy;
 
-	double a41 = a14;
-	double a42 = a24;
-	double a43 = a34;
-	double a44 = Szz - SxxpSyy - mxEigenV;
+        double a41 = a14;
+        double a42 = a24;
+        double a43 = a34;
+        double a44 = Szz - SxxpSyy - mxEigenV;
 
-	double a3344_4334 = a33 * a44 - a43 * a34;
-	double a3244_4234 = a32 * a44 - a42 * a34;
-	double a3243_4233 = a32 * a43 - a42 * a33;
-	double a3143_4133 = a31 * a43 - a41 * a33;
-	double a3144_4134 = a31 * a44 - a41 * a34;
-	double a3142_4132 = a31 * a42 - a41 * a32;
-	double a1324_1423 = a13 * a24 - a14 * a23;
-	double a1224_1422 = a12 * a24 - a14 * a22;
-	double a1223_1322 = a12 * a23 - a13 * a22;
-	double a1124_1421 = a11 * a24 - a14 * a21;
-	double a1123_1321 = a11 * a23 - a13 * a21;
-	double a1122_1221 = a11 * a22 - a12 * a21;
+        double a3344_4334 = a33 * a44 - a43 * a34;
+        double a3244_4234 = a32 * a44 - a42 * a34;
+        double a3243_4233 = a32 * a43 - a42 * a33;
+        double a3143_4133 = a31 * a43 - a41 * a33;
+        double a3144_4134 = a31 * a44 - a41 * a34;
+        double a3142_4132 = a31 * a42 - a41 * a32;
+        double a1324_1423 = a13 * a24 - a14 * a23;
+        double a1224_1422 = a12 * a24 - a14 * a22;
+        double a1223_1322 = a12 * a23 - a13 * a22;
+        double a1124_1421 = a11 * a24 - a14 * a21;
+        double a1123_1321 = a11 * a23 - a13 * a21;
+        double a1122_1221 = a11 * a22 - a12 * a21;
 
-	double q[4][4];
-	q[0][0] =  a12 * a3344_4334 - a13 * a3244_4234 + a14 * a3243_4233;
-	q[0][1] = -a11 * a3344_4334 + a13 * a3144_4134 - a14 * a3143_4133;
-	q[0][2] =  a11 * a3244_4234 - a12 * a3144_4134 + a14 * a3142_4132;
-	q[0][3] = -a11 * a3243_4233 + a12 * a3143_4133 - a13 * a3142_4132;
+        double q[4][4];
+        q[0][0] =  a12 * a3344_4334 - a13 * a3244_4234 + a14 * a3243_4233;
+        q[0][1] = -a11 * a3344_4334 + a13 * a3144_4134 - a14 * a3143_4133;
+        q[0][2] =  a11 * a3244_4234 - a12 * a3144_4134 + a14 * a3142_4132;
+        q[0][3] = -a11 * a3243_4233 + a12 * a3143_4133 - a13 * a3142_4132;
 
-	q[1][0] =  a22 * a3344_4334 - a23 * a3244_4234 + a24 * a3243_4233;
-	q[1][1] = -a21 * a3344_4334 + a23 * a3144_4134 - a24 * a3143_4133;
-	q[1][2] =  a21 * a3244_4234 - a22 * a3144_4134 + a24 * a3142_4132;
-	q[1][3] = -a21 * a3243_4233 + a22 * a3143_4133 - a23 * a3142_4132;
+        q[1][0] =  a22 * a3344_4334 - a23 * a3244_4234 + a24 * a3243_4233;
+        q[1][1] = -a21 * a3344_4334 + a23 * a3144_4134 - a24 * a3143_4133;
+        q[1][2] =  a21 * a3244_4234 - a22 * a3144_4134 + a24 * a3142_4132;
+        q[1][3] = -a21 * a3243_4233 + a22 * a3143_4133 - a23 * a3142_4132;
 
-	q[2][0] =  a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322;
-	q[2][1] = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321;
-	q[2][2] =  a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221;
-	q[2][3] = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221;
+        q[2][0] =  a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322;
+        q[2][1] = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321;
+        q[2][2] =  a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221;
+        q[2][3] = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221;
 
-	q[3][0] =  a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322;
-	q[3][1] = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321;
-	q[3][2] =  a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221;
-	q[3][3] = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221;
+        q[3][0] =  a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322;
+        q[3][1] = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321;
+        q[3][2] =  a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221;
+        q[3][3] = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221;
 
-	double qsqr[4];
-	for (int i=0;i<4;i++)
-		qsqr[i] = q[i][0]*q[i][0] + q[i][1]*q[i][1] + q[i][2]*q[i][2] + q[i][3]*q[i][3];
+        double qsqr[4];
+        for (int i=0;i<4;i++)
+                qsqr[i] = q[i][0]*q[i][0] + q[i][1]*q[i][1] + q[i][2]*q[i][2] + q[i][3]*q[i][3];
 
-	int bi = 0;
-	double max = 0;
-	for (int i=0;i<4;i++)
-	{
-		if (qsqr[i] > max)
-		{
-			bi = i;
-			max = qsqr[i];
-		}
-	}
+        int bi = 0;
+        double max = 0;
+        for (int i=0;i<4;i++)
+        {
+                if (qsqr[i] > max)
+                {
+                        bi = i;
+                        max = qsqr[i];
+                }
+        }
 
-	bool too_small = false;
-	if (qsqr[bi] < evecprec)
-	{
-		//if qsqr is still too small, return the identity rotation.
-		q[bi][0] = 1;
-		q[bi][1] = 0;
-		q[bi][2] = 0;
-		q[bi][3] = 0;
-		too_small = true;
-	}
-	else
-	{
-		double normq = sqrt(qsqr[bi]);
-		q[bi][0] /= normq;
-		q[bi][1] /= normq;
-		q[bi][2] /= normq;
-		q[bi][3] /= normq;
-	}
+        bool too_small = false;
+        if (qsqr[bi] < evecprec)
+        {
+                //if qsqr is still too small, return the identity rotation.
+                q[bi][0] = 1;
+                q[bi][1] = 0;
+                q[bi][2] = 0;
+                q[bi][3] = 0;
+                too_small = true;
+        }
+        else
+        {
+                double normq = sqrt(qsqr[bi]);
+                q[bi][0] /= normq;
+                q[bi][1] /= normq;
+                q[bi][2] /= normq;
+                q[bi][3] /= normq;
+        }
 
-	memcpy(qopt, q[bi], 4 * sizeof(double));
-	return !too_small;
+        memcpy(qopt, q[bi], 4 * sizeof(double));
+        return !too_small;
 }
 
 int polar_decomposition_3x3(double* _A, bool right_sided, double* U, double* P)
 {
-	double A[9];
-	memcpy(A, _A, 9 * sizeof(double));
+        double A[9];
+        memcpy(A, _A, 9 * sizeof(double));
 
-	double det = matrix_determinant_3x3(A);
-	if (det < 0)
-		flip_matrix(A);
+        double det = matrix_determinant_3x3(A);
+        if (det < 0)
+                flip_matrix(A);
 
-	double q[4];
-	double nrmsdsq = 0;
-	optimal_quaternion(A, true, -1, &nrmsdsq, q);
-	q[0] = -q[0];
-	quaternion_to_rotation_matrix(q, U);
+        double q[4];
+        double nrmsdsq = 0;
+        optimal_quaternion(A, true, -1, &nrmsdsq, q);
+        q[0] = -q[0];
+        quaternion_to_rotation_matrix(q, U);
 
-	if (det < 0)
-		flip_matrix(U);
+        if (det < 0)
+                flip_matrix(U);
 
-	double UT[9] = {U[0], U[3], U[6], U[1], U[4], U[7], U[2], U[5], U[8]};
+        double UT[9] = {U[0], U[3], U[6], U[1], U[4], U[7], U[2], U[5], U[8]};
 
-	if (right_sided)
-		matmul_3x3(UT, _A, P);
-	else
-		matmul_3x3(_A, UT, P);
+        if (right_sided)
+                matmul_3x3(UT, _A, P);
+        else
+                matmul_3x3(_A, UT, P);
 
-	return 0;
+        return 0;
 }
 
 void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coords2)[3], int8_t* permutation)
 {
-	A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0;
+        A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0;
 
-	for (int i = 0; i < num; ++i)
-	{
-		double x1 = coords1[i][0];
-		double y1 = coords1[i][1];
-		double z1 = coords1[i][2];
+        for (int i = 0; i < num; ++i)
+        {
+                double x1 = coords1[i][0];
+                double y1 = coords1[i][1];
+                double z1 = coords1[i][2];
 
-		double x2 = coords2[permutation[i]][0];
-		double y2 = coords2[permutation[i]][1];
-		double z2 = coords2[permutation[i]][2];
+                double x2 = coords2[permutation[i]][0];
+                double y2 = coords2[permutation[i]][1];
+                double z2 = coords2[permutation[i]][2];
 
-		A[0] += x1 * x2;
-		A[1] += x1 * y2;
-		A[2] += x1 * z2;
+                A[0] += x1 * x2;
+                A[1] += x1 * y2;
+                A[2] += x1 * z2;
 
-		A[3] += y1 * x2;
-		A[4] += y1 * y2;
-		A[5] += y1 * z2;
+                A[3] += y1 * x2;
+                A[4] += y1 * y2;
+                A[5] += y1 * z2;
 
-		A[6] += z1 * x2;
-		A[7] += z1 * y2;
-		A[8] += z1 * z2;
-	}
+                A[6] += z1 * x2;
+                A[7] += z1 * y2;
+                A[8] += z1 * z2;
+        }
 }
 
 int FastCalcRMSDAndRotation(double *A, double E0, double *p_nrmsdsq, double *q, double* U)
 {
-	optimal_quaternion(A, false, E0, p_nrmsdsq, q);
-	quaternion_to_rotation_matrix(q, U);
-	return 0;
+        optimal_quaternion(A, false, E0, p_nrmsdsq, q);
+        quaternion_to_rotation_matrix(q, U);
+        return 0;
 }
 
 }
diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp
index f5764f6bb9..1fcdf7e0a1 100644
--- a/src/USER-PTM/ptm_quat.cpp
+++ b/src/USER-PTM/ptm_quat.cpp
@@ -19,321 +19,321 @@ namespace ptm {
 
 
 const double generator_cubic[24][4] = {
-	{          1,          0,          0,          0 },
-	{  sqrt(2)/2,  sqrt(2)/2,          0,          0 },
-	{  sqrt(2)/2,          0,  sqrt(2)/2,          0 },
-	{  sqrt(2)/2,          0,          0,  sqrt(2)/2 },
-	{  sqrt(2)/2,          0,          0, -sqrt(2)/2 },
-	{  sqrt(2)/2,          0, -sqrt(2)/2,          0 },
-	{  sqrt(2)/2, -sqrt(2)/2,         -0,         -0 },
-	{        0.5,        0.5,        0.5,        0.5 },
-	{        0.5,        0.5,        0.5,       -0.5 },
-	{        0.5,        0.5,       -0.5,        0.5 },
-	{        0.5,        0.5,       -0.5,       -0.5 },
-	{        0.5,       -0.5,        0.5,        0.5 },
-	{        0.5,       -0.5,        0.5,       -0.5 },
-	{        0.5,       -0.5,       -0.5,        0.5 },
-	{        0.5,       -0.5,       -0.5,       -0.5 },
-	{          0,          1,          0,          0 },
-	{          0,  sqrt(2)/2,  sqrt(2)/2,          0 },
-	{          0,  sqrt(2)/2,          0,  sqrt(2)/2 },
-	{          0,  sqrt(2)/2,          0, -sqrt(2)/2 },
-	{          0,  sqrt(2)/2, -sqrt(2)/2,          0 },
-	{          0,          0,          1,          0 },
-	{          0,          0,  sqrt(2)/2,  sqrt(2)/2 },
-	{          0,          0,  sqrt(2)/2, -sqrt(2)/2 },
-	{          0,          0,          0,          1 },
+        {          1,          0,          0,          0 },
+        {  sqrt(2)/2,  sqrt(2)/2,          0,          0 },
+        {  sqrt(2)/2,          0,  sqrt(2)/2,          0 },
+        {  sqrt(2)/2,          0,          0,  sqrt(2)/2 },
+        {  sqrt(2)/2,          0,          0, -sqrt(2)/2 },
+        {  sqrt(2)/2,          0, -sqrt(2)/2,          0 },
+        {  sqrt(2)/2, -sqrt(2)/2,         -0,         -0 },
+        {        0.5,        0.5,        0.5,        0.5 },
+        {        0.5,        0.5,        0.5,       -0.5 },
+        {        0.5,        0.5,       -0.5,        0.5 },
+        {        0.5,        0.5,       -0.5,       -0.5 },
+        {        0.5,       -0.5,        0.5,        0.5 },
+        {        0.5,       -0.5,        0.5,       -0.5 },
+        {        0.5,       -0.5,       -0.5,        0.5 },
+        {        0.5,       -0.5,       -0.5,       -0.5 },
+        {          0,          1,          0,          0 },
+        {          0,  sqrt(2)/2,  sqrt(2)/2,          0 },
+        {          0,  sqrt(2)/2,          0,  sqrt(2)/2 },
+        {          0,  sqrt(2)/2,          0, -sqrt(2)/2 },
+        {          0,  sqrt(2)/2, -sqrt(2)/2,          0 },
+        {          0,          0,          1,          0 },
+        {          0,          0,  sqrt(2)/2,  sqrt(2)/2 },
+        {          0,          0,  sqrt(2)/2, -sqrt(2)/2 },
+        {          0,          0,          0,          1 },
 };
 
 const double generator_diamond_cubic[12][4] = {
-	{    1,    0,    0,    0 },
-	{  0.5,  0.5,  0.5,  0.5 },
-	{  0.5,  0.5,  0.5, -0.5 },
-	{  0.5,  0.5, -0.5,  0.5 },
-	{  0.5,  0.5, -0.5, -0.5 },
-	{  0.5, -0.5,  0.5,  0.5 },
-	{  0.5, -0.5,  0.5, -0.5 },
-	{  0.5, -0.5, -0.5,  0.5 },
-	{  0.5, -0.5, -0.5, -0.5 },
-	{    0,    1,    0,    0 },
-	{    0,    0,    1,    0 },
-	{    0,    0,    0,    1 },
+        {    1,    0,    0,    0 },
+        {  0.5,  0.5,  0.5,  0.5 },
+        {  0.5,  0.5,  0.5, -0.5 },
+        {  0.5,  0.5, -0.5,  0.5 },
+        {  0.5,  0.5, -0.5, -0.5 },
+        {  0.5, -0.5,  0.5,  0.5 },
+        {  0.5, -0.5,  0.5, -0.5 },
+        {  0.5, -0.5, -0.5,  0.5 },
+        {  0.5, -0.5, -0.5, -0.5 },
+        {    0,    1,    0,    0 },
+        {    0,    0,    1,    0 },
+        {    0,    0,    0,    1 },
 };
 
 const double generator_hcp[6][4] = {
-	{          1,          0,          0,          0 },
-	{        0.5,          0,          0,  sqrt(3)/2 },
-	{        0.5,          0,          0, -sqrt(3)/2 },
-	{          0,  sqrt(3)/2,        0.5,          0 },
-	{          0,  sqrt(3)/2,       -0.5,          0 },
-	{          0,          0,          1,          0 },
+        {          1,          0,          0,          0 },
+        {        0.5,          0,          0,  sqrt(3)/2 },
+        {        0.5,          0,          0, -sqrt(3)/2 },
+        {          0,  sqrt(3)/2,        0.5,          0 },
+        {          0,  sqrt(3)/2,       -0.5,          0 },
+        {          0,          0,          1,          0 },
 };
 
 
 const double generator_hcp_conventional[12][4] = {
-	{          1,          0,          0,          0 },
-	{  sqrt(3)/2,          0,          0,        0.5 },
-	{  sqrt(3)/2,          0,          0,       -0.5 },
-	{        0.5,          0,          0,  sqrt(3)/2 },
-	{        0.5,          0,          0, -sqrt(3)/2 },
-	{          0,          1,          0,          0 },
-	{          0,  sqrt(3)/2,        0.5,          0 },
-	{          0,  sqrt(3)/2,       -0.5,          0 },
-	{          0,        0.5,  sqrt(3)/2,          0 },
-	{          0,        0.5, -sqrt(3)/2,          0 },
-	{          0,          0,          1,          0 },
-	{          0,          0,          0,          1 },
+        {          1,          0,          0,          0 },
+        {  sqrt(3)/2,          0,          0,        0.5 },
+        {  sqrt(3)/2,          0,          0,       -0.5 },
+        {        0.5,          0,          0,  sqrt(3)/2 },
+        {        0.5,          0,          0, -sqrt(3)/2 },
+        {          0,          1,          0,          0 },
+        {          0,  sqrt(3)/2,        0.5,          0 },
+        {          0,  sqrt(3)/2,       -0.5,          0 },
+        {          0,        0.5,  sqrt(3)/2,          0 },
+        {          0,        0.5, -sqrt(3)/2,          0 },
+        {          0,          0,          1,          0 },
+        {          0,          0,          0,          1 },
 };
 
 const double generator_diamond_hexagonal[3][4] = {
-	{          1,          0,          0,          0 },
-	{        0.5,          0,          0,  sqrt(3)/2 },
-	{        0.5,          0,          0, -sqrt(3)/2 },
+        {          1,          0,          0,          0 },
+        {        0.5,          0,          0,  sqrt(3)/2 },
+        {        0.5,          0,          0, -sqrt(3)/2 },
 };
 
 const double generator_icosahedral[60][4] = {
-	{                        1,                        0,                        0,                        0 },
-	{            (1+sqrt(5))/4,                      0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,                      0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,                        0,   sqrt(50-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,                        0,                        0,     sqrt(5./8-sqrt(5)/8) },
-	{            (1+sqrt(5))/4,                        0,                        0,    -sqrt(5./8-sqrt(5)/8) },
-	{            (1+sqrt(5))/4,                        0,  -sqrt(50-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,                     -0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-	{            (1+sqrt(5))/4,                     -0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-	{                      0.5,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,                      0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                      0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,                        0,   sqrt(50-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                        0,  -sqrt(50-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                        0,    -sqrt((5+sqrt(5))/10),   sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                     -0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,                     -0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                     -0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-	{                      0.5,                     -0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
-	{                      0.5,           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
-	{            1/(1+sqrt(5)),            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                      0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                      0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                        0,     sqrt((5+sqrt(5))/10),   sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                        0,                        0,  sqrt(1-1/(2*sqrt(5)+6)) },
-	{            1/(1+sqrt(5)),                        0,                        0, -sqrt(1-1/(2*sqrt(5)+6)) },
-	{            1/(1+sqrt(5)),                        0,    -sqrt((5+sqrt(5))/10),  -sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                     -0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),                     -0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
-	{            1/(1+sqrt(5)),           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
-	{                        0,                        1,                        0,                        0 },
-	{                        0,            (1+sqrt(5))/4,     sqrt(5./8-sqrt(5)/8),                        0 },
-	{                        0,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(50-10*sqrt(5))/10 },
-	{                        0,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(50-10*sqrt(5))/10 },
-	{                        0,            (1+sqrt(5))/4,    -sqrt(5./8-sqrt(5)/8),                        0 },
-	{                        0,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(50-10*sqrt(5))/10 },
-	{                        0,                      0.5,   sqrt(25-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
-	{                        0,                      0.5,  -sqrt(25-10*sqrt(5))/10,    -sqrt((5+sqrt(5))/10) },
-	{                        0,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(50-10*sqrt(5))/10 },
-	{                        0,            1/(1+sqrt(5)),  sqrt(1-1/(2*sqrt(5)+6)),                        0 },
-	{                        0,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,    -sqrt((5+sqrt(5))/10) },
-	{                        0,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,     sqrt((5+sqrt(5))/10) },
-	{                        0,            1/(1+sqrt(5)), -sqrt(1-1/(2*sqrt(5)+6)),                        0 },
-	{                        0,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(50-10*sqrt(5))/10 },
-	{                        0,                        0,   sqrt(50-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
+        {                        1,                        0,                        0,                        0 },
+        {            (1+sqrt(5))/4,                      0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,                      0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,                        0,   sqrt(50-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,                        0,                        0,     sqrt(5./8-sqrt(5)/8) },
+        {            (1+sqrt(5))/4,                        0,                        0,    -sqrt(5./8-sqrt(5)/8) },
+        {            (1+sqrt(5))/4,                        0,  -sqrt(50-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,                     -0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
+        {            (1+sqrt(5))/4,                     -0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
+        {                      0.5,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,                      0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                      0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,                        0,   sqrt(50-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                        0,  -sqrt(50-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                        0,    -sqrt((5+sqrt(5))/10),   sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                     -0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,                     -0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                     -0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
+        {                      0.5,                     -0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
+        {                      0.5,           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
+        {            1/(1+sqrt(5)),            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                      0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                      0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                        0,     sqrt((5+sqrt(5))/10),   sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                        0,                        0,  sqrt(1-1/(2*sqrt(5)+6)) },
+        {            1/(1+sqrt(5)),                        0,                        0, -sqrt(1-1/(2*sqrt(5)+6)) },
+        {            1/(1+sqrt(5)),                        0,    -sqrt((5+sqrt(5))/10),  -sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                     -0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),                     -0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
+        {            1/(1+sqrt(5)),           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
+        {                        0,                        1,                        0,                        0 },
+        {                        0,            (1+sqrt(5))/4,     sqrt(5./8-sqrt(5)/8),                        0 },
+        {                        0,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(50-10*sqrt(5))/10 },
+        {                        0,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(50-10*sqrt(5))/10 },
+        {                        0,            (1+sqrt(5))/4,    -sqrt(5./8-sqrt(5)/8),                        0 },
+        {                        0,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(50-10*sqrt(5))/10 },
+        {                        0,                      0.5,   sqrt(25-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
+        {                        0,                      0.5,  -sqrt(25-10*sqrt(5))/10,    -sqrt((5+sqrt(5))/10) },
+        {                        0,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(50-10*sqrt(5))/10 },
+        {                        0,            1/(1+sqrt(5)),  sqrt(1-1/(2*sqrt(5)+6)),                        0 },
+        {                        0,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,    -sqrt((5+sqrt(5))/10) },
+        {                        0,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,     sqrt((5+sqrt(5))/10) },
+        {                        0,            1/(1+sqrt(5)), -sqrt(1-1/(2*sqrt(5)+6)),                        0 },
+        {                        0,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(50-10*sqrt(5))/10 },
+        {                        0,                        0,   sqrt(50-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
 };
 
 
 static void quat_rot(double* r, double* a, double* b)
 {
-	b[0] = (r[0] * a[0] - r[1] * a[1] - r[2] * a[2] - r[3] * a[3]);
-	b[1] = (r[0] * a[1] + r[1] * a[0] + r[2] * a[3] - r[3] * a[2]);
-	b[2] = (r[0] * a[2] - r[1] * a[3] + r[2] * a[0] + r[3] * a[1]);
-	b[3] = (r[0] * a[3] + r[1] * a[2] - r[2] * a[1] + r[3] * a[0]);
+        b[0] = (r[0] * a[0] - r[1] * a[1] - r[2] * a[2] - r[3] * a[3]);
+        b[1] = (r[0] * a[1] + r[1] * a[0] + r[2] * a[3] - r[3] * a[2]);
+        b[2] = (r[0] * a[2] - r[1] * a[3] + r[2] * a[0] + r[3] * a[1]);
+        b[3] = (r[0] * a[3] + r[1] * a[2] - r[2] * a[1] + r[3] * a[0]);
 }
 
 static int rotate_quaternion_into_fundamental_zone(int num_generators, const double (*generator)[4], double* q)
 {
-	double max = 0.0;
-	int i = 0, bi = -1;
-	for (i=0;i<num_generators;i++)
-	{
-		const double* g = generator[i];
-		double t = fabs(q[0] * g[0] - q[1] * g[1] - q[2] * g[2] - q[3] * g[3]);
-		if (t > max)
-		{
-			max = t;
-			bi = i;
-		}
-	}
+        double max = 0.0;
+        int i = 0, bi = -1;
+        for (i=0;i<num_generators;i++)
+        {
+                const double* g = generator[i];
+                double t = fabs(q[0] * g[0] - q[1] * g[1] - q[2] * g[2] - q[3] * g[3]);
+                if (t > max)
+                {
+                        max = t;
+                        bi = i;
+                }
+        }
 
-	double f[4];
-	quat_rot(q, (double*)generator[bi], f);
-	memcpy(q, &f, 4 * sizeof(double));
-	if (q[0] < 0)
-	{
-		q[0] = -q[0];
-		q[1] = -q[1];
-		q[2] = -q[2];
-		q[3] = -q[3];
-	}
+        double f[4];
+        quat_rot(q, (double*)generator[bi], f);
+        memcpy(q, &f, 4 * sizeof(double));
+        if (q[0] < 0)
+        {
+                q[0] = -q[0];
+                q[1] = -q[1];
+                q[2] = -q[2];
+                q[3] = -q[3];
+        }
 
-	return bi;
+        return bi;
 }
 
 int rotate_quaternion_into_cubic_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(24, generator_cubic, q);
+        return rotate_quaternion_into_fundamental_zone(24, generator_cubic, q);
 }
 
 int rotate_quaternion_into_diamond_cubic_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(12, generator_diamond_cubic, q);
+        return rotate_quaternion_into_fundamental_zone(12, generator_diamond_cubic, q);
 }
 
 int rotate_quaternion_into_icosahedral_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(60, generator_icosahedral, q);
+        return rotate_quaternion_into_fundamental_zone(60, generator_icosahedral, q);
 }
 
 int rotate_quaternion_into_hcp_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(6, generator_hcp, q);
+        return rotate_quaternion_into_fundamental_zone(6, generator_hcp, q);
 }
 
 int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(12, generator_hcp_conventional, q);
+        return rotate_quaternion_into_fundamental_zone(12, generator_hcp_conventional, q);
 }
 
 int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q)
 {
-	return rotate_quaternion_into_fundamental_zone(3, generator_diamond_hexagonal, q);
+        return rotate_quaternion_into_fundamental_zone(3, generator_diamond_hexagonal, q);
 }
 
 double quat_dot(double* a, double* b)
 {
-	return	  a[0] * b[0]
-		+ a[1] * b[1]
-		+ a[2] * b[2]
-		+ a[3] * b[3];
+        return          a[0] * b[0]
+                + a[1] * b[1]
+                + a[2] * b[2]
+                + a[3] * b[3];
 }
 
 double quat_size(double* q)
 {
-	return sqrt(quat_dot(q, q));
+        return sqrt(quat_dot(q, q));
 }
 
 void normalize_quaternion(double* q)
 {
-	double size = quat_size(q);
+        double size = quat_size(q);
 
-	q[0] /= size;
-	q[1] /= size;
-	q[2] /= size;
-	q[3] /= size;
+        q[0] /= size;
+        q[1] /= size;
+        q[2] /= size;
+        q[3] /= size;
 }
 
 void quaternion_to_rotation_matrix(double* q, double* u)
 {
-	double a = q[0];
-	double b = q[1];
-	double c = q[2];
-	double d = q[3];
+        double a = q[0];
+        double b = q[1];
+        double c = q[2];
+        double d = q[3];
 
-	u[0] = a*a + b*b - c*c - d*d;
-	u[1] = 2*b*c - 2*a*d;
-	u[2] = 2*b*d + 2*a*c;
+        u[0] = a*a + b*b - c*c - d*d;
+        u[1] = 2*b*c - 2*a*d;
+        u[2] = 2*b*d + 2*a*c;
 
-	u[3] = 2*b*c + 2*a*d;
-	u[4] = a*a - b*b + c*c - d*d;
-	u[5] = 2*c*d - 2*a*b;
+        u[3] = 2*b*c + 2*a*d;
+        u[4] = a*a - b*b + c*c - d*d;
+        u[5] = 2*c*d - 2*a*b;
 
-	u[6] = 2*b*d - 2*a*c;
-	u[7] = 2*c*d + 2*a*b;
-	u[8] = a*a - b*b - c*c + d*d;
+        u[6] = 2*b*d - 2*a*c;
+        u[7] = 2*c*d + 2*a*b;
+        u[8] = a*a - b*b - c*c + d*d;
 }
 
 void rotation_matrix_to_quaternion(double* u, double* q)
 {
-	double r11 = u[0];
-	double r12 = u[1];
-	double r13 = u[2];
-	double r21 = u[3];
-	double r22 = u[4];
-	double r23 = u[5];
-	double r31 = u[6];
-	double r32 = u[7];
-	double r33 = u[8];
+        double r11 = u[0];
+        double r12 = u[1];
+        double r13 = u[2];
+        double r21 = u[3];
+        double r22 = u[4];
+        double r23 = u[5];
+        double r31 = u[6];
+        double r32 = u[7];
+        double r33 = u[8];
 
-	q[0] = (1.0 + r11 + r22 + r33) / 4.0;
-	q[1] = (1.0 + r11 - r22 - r33) / 4.0;
-	q[2] = (1.0 - r11 + r22 - r33) / 4.0;
-	q[3] = (1.0 - r11 - r22 + r33) / 4.0;
+        q[0] = (1.0 + r11 + r22 + r33) / 4.0;
+        q[1] = (1.0 + r11 - r22 - r33) / 4.0;
+        q[2] = (1.0 - r11 + r22 - r33) / 4.0;
+        q[3] = (1.0 - r11 - r22 + r33) / 4.0;
 
-	q[0] = sqrt(std::max(0., q[0]));
-	q[1] = sqrt(std::max(0., q[1]));
-	q[2] = sqrt(std::max(0., q[2]));
-	q[3] = sqrt(std::max(0., q[3]));
+        q[0] = sqrt(std::max(0., q[0]));
+        q[1] = sqrt(std::max(0., q[1]));
+        q[2] = sqrt(std::max(0., q[2]));
+        q[3] = sqrt(std::max(0., q[3]));
 
-	double m0 = std::max(q[0], q[1]);
-	double m1 = std::max(q[2], q[3]);
-	double max = std::max(m0, m1);
+        double m0 = std::max(q[0], q[1]);
+        double m1 = std::max(q[2], q[3]);
+        double max = std::max(m0, m1);
 
-	int i = 0;
-	for (i=0;i<4;i++)
-		if (q[i] == max)
-			break;
+        int i = 0;
+        for (i=0;i<4;i++)
+                if (q[i] == max)
+                        break;
 
-	if (i == 0)
-	{
-		q[1] *= SIGN(r32 - r23);
-		q[2] *= SIGN(r13 - r31);
-		q[3] *= SIGN(r21 - r12);
-	}
-	else if (i == 1)
-	{
-		q[0] *= SIGN(r32 - r23);
-		q[2] *= SIGN(r21 + r12);
-		q[3] *= SIGN(r13 + r31);
-	}
-	else if (i == 2)
-	{
-		q[0] *= SIGN(r13 - r31);
-		q[1] *= SIGN(r21 + r12);
-		q[3] *= SIGN(r32 + r23);
-	}
-	else if (i == 3)
-	{
-		q[0] *= SIGN(r21 - r12);
-		q[1] *= SIGN(r31 + r13);
-		q[2] *= SIGN(r32 + r23);
-	}
+        if (i == 0)
+        {
+                q[1] *= SIGN(r32 - r23);
+                q[2] *= SIGN(r13 - r31);
+                q[3] *= SIGN(r21 - r12);
+        }
+        else if (i == 1)
+        {
+                q[0] *= SIGN(r32 - r23);
+                q[2] *= SIGN(r21 + r12);
+                q[3] *= SIGN(r13 + r31);
+        }
+        else if (i == 2)
+        {
+                q[0] *= SIGN(r13 - r31);
+                q[1] *= SIGN(r21 + r12);
+                q[3] *= SIGN(r32 + r23);
+        }
+        else if (i == 3)
+        {
+                q[0] *= SIGN(r21 - r12);
+                q[1] *= SIGN(r31 + r13);
+                q[2] *= SIGN(r32 + r23);
+        }
 
-	normalize_quaternion(q);
+        normalize_quaternion(q);
 }
 
 double quat_quick_misorientation(double* q1, double* q2)
 {
-	double t = quat_dot(q1, q2);
-	t = std::min(1., std::max(-1., t));
-	return 2 * t * t - 1;
+        double t = quat_dot(q1, q2);
+        t = std::min(1., std::max(-1., t));
+        return 2 * t * t - 1;
 }
 
 double quat_misorientation(double* q1, double* q2)
 {
-	return acos(quat_quick_misorientation(q1, q2));
+        return acos(quat_quick_misorientation(q1, q2));
 }
 
 }
diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp
index 055a2bf3b0..63bcfade67 100644
--- a/src/USER-PTM/ptm_structure_matcher.cpp
+++ b/src/USER-PTM/ptm_structure_matcher.cpp
@@ -27,349 +27,349 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 namespace ptm {
 
 static double calc_rmsd(int num_points, const double (*ideal_points)[3], double (*normalized)[3], int8_t* mapping,
-			double G1, double G2, double E0, double* q, double* p_scale)
+                        double G1, double G2, double E0, double* q, double* p_scale)
 {
-	double A0[9];
-	InnerProduct(A0, num_points, ideal_points, normalized, mapping);
+        double A0[9];
+        InnerProduct(A0, num_points, ideal_points, normalized, mapping);
 
-	double nrmsdsq, rot[9];
-	FastCalcRMSDAndRotation(A0, E0, &nrmsdsq, q, rot);
+        double nrmsdsq, rot[9];
+        FastCalcRMSDAndRotation(A0, E0, &nrmsdsq, q, rot);
 
-	double k0 = 0;
-	for (int i=0;i<num_points;i++)
-	{
-		for (int j=0;j<3;j++)
-		{
-			double v = 0.0;
-			for (int k=0;k<3;k++)
-				v += rot[j*3+k] * ideal_points[i][k];
+        double k0 = 0;
+        for (int i=0;i<num_points;i++)
+        {
+                for (int j=0;j<3;j++)
+                {
+                        double v = 0.0;
+                        for (int k=0;k<3;k++)
+                                v += rot[j*3+k] * ideal_points[i][k];
 
-			k0 += v * normalized[mapping[i]][j];
-		}
-	}
+                        k0 += v * normalized[mapping[i]][j];
+                }
+        }
 
-	double scale = k0 / G2;
-	*p_scale = scale;
-	return sqrt(fabs(G1 - scale*k0) / num_points);
+        double scale = k0 / G2;
+        *p_scale = scale;
+        return sqrt(fabs(G1 - scale*k0) / num_points);
 }
 
-static void check_graphs(	const refdata_t* s,
-				uint64_t hash,
-				int8_t* canonical_labelling,
-				double (*normalized)[3],
-				result_t* res)
+static void check_graphs(        const refdata_t* s,
+                                uint64_t hash,
+                                int8_t* canonical_labelling,
+                                double (*normalized)[3],
+                                result_t* res)
 {
-	int num_points = s->num_nbrs + 1;
-	const double (*ideal_points)[3] = s->points;
-	int8_t inverse_labelling[PTM_MAX_POINTS];
-	int8_t mapping[PTM_MAX_POINTS];
+        int num_points = s->num_nbrs + 1;
+        const double (*ideal_points)[3] = s->points;
+        int8_t inverse_labelling[PTM_MAX_POINTS];
+        int8_t mapping[PTM_MAX_POINTS];
 
-	for (int i=0; i<num_points; i++)
-		inverse_labelling[ canonical_labelling[i] ] = i;
+        for (int i=0; i<num_points; i++)
+                inverse_labelling[ canonical_labelling[i] ] = i;
 
-	double G1 = 0, G2 = 0;
-	for (int i=0;i<num_points;i++)
-	{
-		double x1 = ideal_points[i][0];
-		double y1 = ideal_points[i][1];
-		double z1 = ideal_points[i][2];
+        double G1 = 0, G2 = 0;
+        for (int i=0;i<num_points;i++)
+        {
+                double x1 = ideal_points[i][0];
+                double y1 = ideal_points[i][1];
+                double z1 = ideal_points[i][2];
 
-		double x2 = normalized[i][0];
-		double y2 = normalized[i][1];
-		double z2 = normalized[i][2];
+                double x2 = normalized[i][0];
+                double y2 = normalized[i][1];
+                double z2 = normalized[i][2];
 
-		G1 += x1 * x1 + y1 * y1 + z1 * z1;
-		G2 += x2 * x2 + y2 * y2 + z2 * z2;
-	}
-	double E0 = (G1 + G2) / 2;
+                G1 += x1 * x1 + y1 * y1 + z1 * z1;
+                G2 += x2 * x2 + y2 * y2 + z2 * z2;
+        }
+        double E0 = (G1 + G2) / 2;
 
-	for (int i = 0;i<s->num_graphs;i++)
-	{
-		if (hash != s->graphs[i].hash)
-			continue;
+        for (int i = 0;i<s->num_graphs;i++)
+        {
+                if (hash != s->graphs[i].hash)
+                        continue;
 
-		graph_t* gref = &s->graphs[i];
-		for (int j = 0;j<gref->num_automorphisms;j++)
-		{
-			for (int k=0;k<num_points;k++)
-				mapping[automorphisms[gref->automorphism_index + j][k]] = inverse_labelling[ gref->canonical_labelling[k] ];
+                graph_t* gref = &s->graphs[i];
+                for (int j = 0;j<gref->num_automorphisms;j++)
+                {
+                        for (int k=0;k<num_points;k++)
+                                mapping[automorphisms[gref->automorphism_index + j][k]] = inverse_labelling[ gref->canonical_labelling[k] ];
 
-			double q[4], scale = 0;
-			double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale);
-			if (rmsd < res->rmsd)
-			{
-				res->rmsd = rmsd;
-				res->scale = scale;
-				res->ref_struct = s;
-				memcpy(res->q, q, 4 * sizeof(double));
-				memcpy(res->mapping, mapping, sizeof(int8_t) * num_points);
-			}
-		}
-	}
+                        double q[4], scale = 0;
+                        double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale);
+                        if (rmsd < res->rmsd)
+                        {
+                                res->rmsd = rmsd;
+                                res->scale = scale;
+                                res->ref_struct = s;
+                                memcpy(res->q, q, 4 * sizeof(double));
+                                memcpy(res->mapping, mapping, sizeof(int8_t) * num_points);
+                        }
+                }
+        }
 }
 
 int match_general(const refdata_t* s, double (*ch_points)[3], double (*points)[3], convexhull_t* ch, result_t* res)
 {
-	int8_t degree[PTM_MAX_NBRS];
-	int8_t facets[PTM_MAX_FACETS][3];
+        int8_t degree[PTM_MAX_NBRS];
+        int8_t facets[PTM_MAX_FACETS][3];
 
-	int ret = get_convex_hull(s->num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
-	ch->ok = ret >= 0;
-	if (ret != 0)
-		return PTM_NO_ERROR;
+        int ret = get_convex_hull(s->num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
+        ch->ok = ret >= 0;
+        if (ret != 0)
+                return PTM_NO_ERROR;
 
-	if (ch->num_facets != s->num_facets)
-		return PTM_NO_ERROR;			//incorrect number of facets in convex hull
+        if (ch->num_facets != s->num_facets)
+                return PTM_NO_ERROR;                        //incorrect number of facets in convex hull
 
-	int max_degree = graph_degree(s->num_facets, facets, s->num_nbrs, degree);
-	if (max_degree > s->max_degree)
-		return PTM_NO_ERROR;
+        int max_degree = graph_degree(s->num_facets, facets, s->num_nbrs, degree);
+        if (max_degree > s->max_degree)
+                return PTM_NO_ERROR;
 
-	if (s->type == PTM_MATCH_SC)
-		for (int i = 0;i<s->num_nbrs;i++)
-			if (degree[i] != 4)
-				return PTM_NO_ERROR;
+        if (s->type == PTM_MATCH_SC)
+                for (int i = 0;i<s->num_nbrs;i++)
+                        if (degree[i] != 4)
+                                return PTM_NO_ERROR;
 
-	double normalized[PTM_MAX_POINTS][3];
-	subtract_barycentre(s->num_nbrs + 1, points, normalized);
+        double normalized[PTM_MAX_POINTS][3];
+        subtract_barycentre(s->num_nbrs + 1, points, normalized);
 
-	int8_t code[2 * PTM_MAX_EDGES];
-	int8_t colours[PTM_MAX_POINTS] = {0};
-	int8_t canonical_labelling[PTM_MAX_POINTS];
-	uint64_t hash = 0;
-	ret = canonical_form_coloured(s->num_facets, facets, s->num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
-	if (ret != PTM_NO_ERROR)
-		return ret;
+        int8_t code[2 * PTM_MAX_EDGES];
+        int8_t colours[PTM_MAX_POINTS] = {0};
+        int8_t canonical_labelling[PTM_MAX_POINTS];
+        uint64_t hash = 0;
+        ret = canonical_form_coloured(s->num_facets, facets, s->num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
+        if (ret != PTM_NO_ERROR)
+                return ret;
 
-	check_graphs(s, hash, canonical_labelling, normalized, res);
-	return PTM_NO_ERROR;
+        check_graphs(s, hash, canonical_labelling, normalized, res);
+        return PTM_NO_ERROR;
 }
 
 int match_fcc_hcp_ico(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res)
 {
-	int num_nbrs = structure_fcc.num_nbrs;
-	int num_facets = structure_fcc.num_facets;
-	int max_degree = structure_fcc.max_degree;
+        int num_nbrs = structure_fcc.num_nbrs;
+        int num_facets = structure_fcc.num_facets;
+        int max_degree = structure_fcc.max_degree;
 
-	int8_t degree[PTM_MAX_NBRS];
-	int8_t facets[PTM_MAX_FACETS][3];
+        int8_t degree[PTM_MAX_NBRS];
+        int8_t facets[PTM_MAX_FACETS][3];
 
-	int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
-	ch->ok = ret >= 0;
-	if (ret != 0)
-		return PTM_NO_ERROR;
+        int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
+        ch->ok = ret >= 0;
+        if (ret != 0)
+                return PTM_NO_ERROR;
 
-	if (ch->num_facets != num_facets)
-		return PTM_NO_ERROR;			//incorrect number of facets in convex hull
+        if (ch->num_facets != num_facets)
+                return PTM_NO_ERROR;                        //incorrect number of facets in convex hull
 
-	int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree);
-	if (_max_degree > max_degree)
-		return PTM_NO_ERROR;
+        int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree);
+        if (_max_degree > max_degree)
+                return PTM_NO_ERROR;
 
-	double normalized[PTM_MAX_POINTS][3];
-	subtract_barycentre(num_nbrs + 1, points, normalized);
+        double normalized[PTM_MAX_POINTS][3];
+        subtract_barycentre(num_nbrs + 1, points, normalized);
 
-	int8_t code[2 * PTM_MAX_EDGES];
-	int8_t colours[PTM_MAX_POINTS] = {0};
-	int8_t canonical_labelling[PTM_MAX_POINTS];
-	uint64_t hash = 0;
-	ret = canonical_form_coloured(num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
-	if (ret != PTM_NO_ERROR)
-		return ret;
+        int8_t code[2 * PTM_MAX_EDGES];
+        int8_t colours[PTM_MAX_POINTS] = {0};
+        int8_t canonical_labelling[PTM_MAX_POINTS];
+        uint64_t hash = 0;
+        ret = canonical_form_coloured(num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
+        if (ret != PTM_NO_ERROR)
+                return ret;
 
-	if (flags & PTM_CHECK_FCC)	check_graphs(&structure_fcc, hash, canonical_labelling, normalized, res);
-	if (flags & PTM_CHECK_HCP)	check_graphs(&structure_hcp, hash, canonical_labelling, normalized, res);
-	if (flags & PTM_CHECK_ICO)	check_graphs(&structure_ico, hash, canonical_labelling, normalized, res);
-	return PTM_NO_ERROR;
+        if (flags & PTM_CHECK_FCC)        check_graphs(&structure_fcc, hash, canonical_labelling, normalized, res);
+        if (flags & PTM_CHECK_HCP)        check_graphs(&structure_hcp, hash, canonical_labelling, normalized, res);
+        if (flags & PTM_CHECK_ICO)        check_graphs(&structure_ico, hash, canonical_labelling, normalized, res);
+        return PTM_NO_ERROR;
 }
 
 int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res)
 {
-	int num_nbrs = structure_dcub.num_nbrs;
-	int num_facets = structure_fcc.num_facets;
-	int max_degree = structure_dcub.max_degree;
+        int num_nbrs = structure_dcub.num_nbrs;
+        int num_facets = structure_fcc.num_facets;
+        int max_degree = structure_dcub.max_degree;
 
 
-	int8_t facets[PTM_MAX_FACETS][3];
-	int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
-	ch->ok = ret >= 0;
-	if (ret != 0)
-		return PTM_NO_ERROR;
+        int8_t facets[PTM_MAX_FACETS][3];
+        int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets);
+        ch->ok = ret >= 0;
+        if (ret != 0)
+                return PTM_NO_ERROR;
 
-	//check for facets with multiple inner atoms
-	bool inverted[4] = {false, false, false, false};
-	for (int i=0;i<ch->num_facets;i++)
-	{
-		int n = 0;
-		for (int j=0;j<3;j++)
-		{
-			if (facets[i][j] <= 3)
-			{
-				inverted[facets[i][j]] = true;
-				n++;
-			}
-		}
-		if (n > 1)
-			return PTM_NO_ERROR;
-	}
+        //check for facets with multiple inner atoms
+        bool inverted[4] = {false, false, false, false};
+        for (int i=0;i<ch->num_facets;i++)
+        {
+                int n = 0;
+                for (int j=0;j<3;j++)
+                {
+                        if (facets[i][j] <= 3)
+                        {
+                                inverted[facets[i][j]] = true;
+                                n++;
+                        }
+                }
+                if (n > 1)
+                        return PTM_NO_ERROR;
+        }
 
-	int num_inverted = 0;
-	for (int i=0;i<4;i++)
-		num_inverted += inverted[i] ? 1 : 0;
+        int num_inverted = 0;
+        for (int i=0;i<4;i++)
+                num_inverted += inverted[i] ? 1 : 0;
 
-	if (ch->num_facets != num_facets + 2 * num_inverted)
-		return PTM_NO_ERROR;			//incorrect number of facets in convex hull
+        if (ch->num_facets != num_facets + 2 * num_inverted)
+                return PTM_NO_ERROR;                        //incorrect number of facets in convex hull
 
-	int8_t degree[PTM_MAX_NBRS];
-	int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree);
-	if (_max_degree > max_degree)
-		return PTM_NO_ERROR;
+        int8_t degree[PTM_MAX_NBRS];
+        int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree);
+        if (_max_degree > max_degree)
+                return PTM_NO_ERROR;
 
-	int num_found = 0;
-	int8_t toadd[4][3];
-	for (int i=0;i<ch->num_facets;i++)
-	{
-		int a = facets[i][0];
-		int b = facets[i][1];
-		int c = facets[i][2];
-		if (a <= 3 || b <= 3 || c <= 3)
-			continue;
+        int num_found = 0;
+        int8_t toadd[4][3];
+        for (int i=0;i<ch->num_facets;i++)
+        {
+                int a = facets[i][0];
+                int b = facets[i][1];
+                int c = facets[i][2];
+                if (a <= 3 || b <= 3 || c <= 3)
+                        continue;
 
-		int i0 = (a - 4) / 3;
-		int i1 = (b - 4) / 3;
-		int i2 = (c - 4) / 3;
+                int i0 = (a - 4) / 3;
+                int i1 = (b - 4) / 3;
+                int i2 = (c - 4) / 3;
 
-		if (i0 == i1 && i0 == i2)
-		{
-			if (num_found + num_inverted >= 4)
-				return PTM_NO_ERROR;
+                if (i0 == i1 && i0 == i2)
+                {
+                        if (num_found + num_inverted >= 4)
+                                return PTM_NO_ERROR;
 
-			toadd[num_found][0] = a;
-			toadd[num_found][1] = b;
-			toadd[num_found][2] = c;
-			num_found++;
+                        toadd[num_found][0] = a;
+                        toadd[num_found][1] = b;
+                        toadd[num_found][2] = c;
+                        num_found++;
 
-			memcpy(&facets[i], &facets[ch->num_facets - 1], 3 * sizeof(int8_t));
-			ch->num_facets--;
-			i--;
-		}
-	}
+                        memcpy(&facets[i], &facets[ch->num_facets - 1], 3 * sizeof(int8_t));
+                        ch->num_facets--;
+                        i--;
+                }
+        }
 
-	if (num_found + num_inverted != 4)
-		return PTM_NO_ERROR;
+        if (num_found + num_inverted != 4)
+                return PTM_NO_ERROR;
 
-	for (int i=0;i<num_found;i++)
-	{
-		int a = toadd[i][0];
-		int b = toadd[i][1];
-		int c = toadd[i][2];
+        for (int i=0;i<num_found;i++)
+        {
+                int a = toadd[i][0];
+                int b = toadd[i][1];
+                int c = toadd[i][2];
 
-		int i0 = (a - 4) / 3;
+                int i0 = (a - 4) / 3;
 
-		facets[ch->num_facets][0] = i0;
-		facets[ch->num_facets][1] = b;
-		facets[ch->num_facets][2] = c;
-		ch->num_facets++;
+                facets[ch->num_facets][0] = i0;
+                facets[ch->num_facets][1] = b;
+                facets[ch->num_facets][2] = c;
+                ch->num_facets++;
 
-		facets[ch->num_facets][0] = a;
-		facets[ch->num_facets][1] = i0;
-		facets[ch->num_facets][2] = c;
-		ch->num_facets++;
+                facets[ch->num_facets][0] = a;
+                facets[ch->num_facets][1] = i0;
+                facets[ch->num_facets][2] = c;
+                ch->num_facets++;
 
-		facets[ch->num_facets][0] = a;
-		facets[ch->num_facets][1] = b;
-		facets[ch->num_facets][2] = i0;
-		ch->num_facets++;
-	}
+                facets[ch->num_facets][0] = a;
+                facets[ch->num_facets][1] = b;
+                facets[ch->num_facets][2] = i0;
+                ch->num_facets++;
+        }
 
-	_max_degree = graph_degree(ch->num_facets, facets, num_nbrs, degree);
-	if (_max_degree > max_degree)
-		return PTM_NO_ERROR;
+        _max_degree = graph_degree(ch->num_facets, facets, num_nbrs, degree);
+        if (_max_degree > max_degree)
+                return PTM_NO_ERROR;
 
-	double normalized[PTM_MAX_POINTS][3];
-	subtract_barycentre(num_nbrs + 1, points, normalized);
+        double normalized[PTM_MAX_POINTS][3];
+        subtract_barycentre(num_nbrs + 1, points, normalized);
 
-	int8_t code[2 * PTM_MAX_EDGES];
-	int8_t colours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
-	int8_t canonical_labelling[PTM_MAX_POINTS];
-	uint64_t hash = 0;
-	ret = canonical_form_coloured(ch->num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
-	if (ret != PTM_NO_ERROR)
-		return ret;
+        int8_t code[2 * PTM_MAX_EDGES];
+        int8_t colours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
+        int8_t canonical_labelling[PTM_MAX_POINTS];
+        uint64_t hash = 0;
+        ret = canonical_form_coloured(ch->num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash);
+        if (ret != PTM_NO_ERROR)
+                return ret;
 
-	if (flags & PTM_CHECK_DCUB)	check_graphs(&structure_dcub, hash, canonical_labelling, normalized, res);
-	if (flags & PTM_CHECK_DHEX)	check_graphs(&structure_dhex, hash, canonical_labelling, normalized, res);
+        if (flags & PTM_CHECK_DCUB)        check_graphs(&structure_dcub, hash, canonical_labelling, normalized, res);
+        if (flags & PTM_CHECK_DHEX)        check_graphs(&structure_dhex, hash, canonical_labelling, normalized, res);
 
-	return PTM_NO_ERROR;
+        return PTM_NO_ERROR;
 }
 
 
-static void check_graphs_graphene(	const refdata_t* s,
-					int num_points,
-					const double (*ideal_points)[3],
-					double (*normalized)[3],
-					int8_t* mapping,
-					result_t* res)
+static void check_graphs_graphene(        const refdata_t* s,
+                                        int num_points,
+                                        const double (*ideal_points)[3],
+                                        double (*normalized)[3],
+                                        int8_t* mapping,
+                                        result_t* res)
 {
-	double G1 = 0, G2 = 0;
-	for (int i=0;i<num_points;i++)
-	{
-		double x1 = ideal_points[i][0];
-		double y1 = ideal_points[i][1];
-		double z1 = ideal_points[i][2];
+        double G1 = 0, G2 = 0;
+        for (int i=0;i<num_points;i++)
+        {
+                double x1 = ideal_points[i][0];
+                double y1 = ideal_points[i][1];
+                double z1 = ideal_points[i][2];
 
-		double x2 = normalized[i][0];
-		double y2 = normalized[i][1];
-		double z2 = normalized[i][2];
+                double x2 = normalized[i][0];
+                double y2 = normalized[i][1];
+                double z2 = normalized[i][2];
 
-		G1 += x1 * x1 + y1 * y1 + z1 * z1;
-		G2 += x2 * x2 + y2 * y2 + z2 * z2;
-	}
-	double E0 = (G1 + G2) / 2;
+                G1 += x1 * x1 + y1 * y1 + z1 * z1;
+                G2 += x2 * x2 + y2 * y2 + z2 * z2;
+        }
+        double E0 = (G1 + G2) / 2;
 
-	double q[4], scale = 0;
-	double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale);
-	if (rmsd < res->rmsd)
-	{
-		res->rmsd = rmsd;
-		res->scale = scale;
-		res->ref_struct = s;
-		memcpy(res->q, q, 4 * sizeof(double));
-		memcpy(res->mapping, mapping, sizeof(int8_t) * num_points);
-	}
+        double q[4], scale = 0;
+        double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale);
+        if (rmsd < res->rmsd)
+        {
+                res->rmsd = rmsd;
+                res->scale = scale;
+                res->ref_struct = s;
+                memcpy(res->q, q, 4 * sizeof(double));
+                memcpy(res->mapping, mapping, sizeof(int8_t) * num_points);
+        }
 }
 
 int match_graphene(double (*points)[3], result_t* res)
 {
-	int num_nbrs = structure_graphene.num_nbrs;
-	int num_points = num_nbrs + 1;
-	const double (*ideal_points)[3] = structure_graphene.points;
+        int num_nbrs = structure_graphene.num_nbrs;
+        int num_points = num_nbrs + 1;
+        const double (*ideal_points)[3] = structure_graphene.points;
 
-	double normalized[PTM_MAX_POINTS][3];
-	subtract_barycentre(num_points, points, normalized);
+        double normalized[PTM_MAX_POINTS][3];
+        subtract_barycentre(num_points, points, normalized);
 
-	int8_t mapping[PTM_MAX_POINTS];
-	for (int i=0;i<num_points;i++)
-		mapping[i] = i;
+        int8_t mapping[PTM_MAX_POINTS];
+        for (int i=0;i<num_points;i++)
+                mapping[i] = i;
 
-	for (int i=0;i<2;i++)
-	{
-		std::swap(mapping[4], mapping[5]);
+        for (int i=0;i<2;i++)
+        {
+                std::swap(mapping[4], mapping[5]);
 
-		for (int j=0;j<2;j++)
-		{
-			std::swap(mapping[6], mapping[7]);
+                for (int j=0;j<2;j++)
+                {
+                        std::swap(mapping[6], mapping[7]);
 
-			for (int k=0;k<2;k++)
-			{
-				std::swap(mapping[8], mapping[9]);
+                        for (int k=0;k<2;k++)
+                        {
+                                std::swap(mapping[8], mapping[9]);
 
-				check_graphs_graphene(&structure_graphene, num_points, ideal_points, normalized, mapping, res);
-			}
-		}
-	}
+                                check_graphs_graphene(&structure_graphene, num_points, ideal_points, normalized, mapping, res);
+                        }
+                }
+        }
 
-	return PTM_NO_ERROR;
+        return PTM_NO_ERROR;
 }
 
 }
diff --git a/src/USER-PTM/ptm_structure_matcher.h b/src/USER-PTM/ptm_structure_matcher.h
index 5ef0b5f343..e75892f8cb 100644
--- a/src/USER-PTM/ptm_structure_matcher.h
+++ b/src/USER-PTM/ptm_structure_matcher.h
@@ -18,11 +18,11 @@ namespace ptm {
 
 typedef struct
 {
-	double rmsd;
-	double scale;
-	double q[4];		//rotation in quaternion form (rigid body transformation)
-	int8_t mapping[PTM_MAX_POINTS];
-	const refdata_t* ref_struct;
+        double rmsd;
+        double scale;
+        double q[4];                //rotation in quaternion form (rigid body transformation)
+        int8_t mapping[PTM_MAX_POINTS];
+        const refdata_t* ref_struct;
 } result_t;
 
 int match_general(const refdata_t* s, double (*ch_points)[3], double (*points)[3], convexhull_t* ch, result_t* res);
diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp
index 65ad8b3324..dfe61eb24f 100644
--- a/src/USER-PTM/ptm_voronoi_cell.cpp
+++ b/src/USER-PTM/ptm_voronoi_cell.cpp
@@ -60,42 +60,42 @@ such enhancements or derivative works thereof, in binary and source code form.
 namespace ptm_voro {
 
 inline void voro_fatal_error(const char *p,int status) {
-	fprintf(stderr,"voro++: %s\n",p);
-	exit(status);
-	//return -1;//status;
+        fprintf(stderr,"voro++: %s\n",p);
+        exit(status);
+        //return -1;//status;
 }
 
 /** Constructs a Voronoi cell and sets up the initial memory. */
 voronoicell_base::voronoicell_base() :
-	current_vertices(init_vertices), current_vertex_order(init_vertex_order),
-	current_delete_size(init_delete_size), current_delete2_size(init_delete2_size),
-	ed(new int*[current_vertices]), nu(new int[current_vertices]),
-	pts(new double[3*current_vertices]), mem(new int[current_vertex_order]),
-	mec(new int[current_vertex_order]), mep(new int*[current_vertex_order]),
-	ds(new int[current_delete_size]), stacke(ds+current_delete_size),
-	ds2(new int[current_delete2_size]), stacke2(ds2+current_delete_size),
-	current_marginal(init_marginal), marg(new int[current_marginal]) {
-	int i;
-	for(i=0;i<3;i++) {
-		mem[i]=init_n_vertices;mec[i]=0;
-		mep[i]=new int[init_n_vertices*((i<<1)+1)];
-	}
-	mem[3]=init_3_vertices;mec[3]=0;
-	mep[3]=new int[init_3_vertices*7];
-	for(i=4;i<current_vertex_order;i++) {
-		mem[i]=init_n_vertices;mec[i]=0;
-		mep[i]=new int[init_n_vertices*((i<<1)+1)];
-	}
+        current_vertices(init_vertices), current_vertex_order(init_vertex_order),
+        current_delete_size(init_delete_size), current_delete2_size(init_delete2_size),
+        ed(new int*[current_vertices]), nu(new int[current_vertices]),
+        pts(new double[3*current_vertices]), mem(new int[current_vertex_order]),
+        mec(new int[current_vertex_order]), mep(new int*[current_vertex_order]),
+        ds(new int[current_delete_size]), stacke(ds+current_delete_size),
+        ds2(new int[current_delete2_size]), stacke2(ds2+current_delete_size),
+        current_marginal(init_marginal), marg(new int[current_marginal]) {
+        int i;
+        for(i=0;i<3;i++) {
+                mem[i]=init_n_vertices;mec[i]=0;
+                mep[i]=new int[init_n_vertices*((i<<1)+1)];
+        }
+        mem[3]=init_3_vertices;mec[3]=0;
+        mep[3]=new int[init_3_vertices*7];
+        for(i=4;i<current_vertex_order;i++) {
+                mem[i]=init_n_vertices;mec[i]=0;
+                mep[i]=new int[init_n_vertices*((i<<1)+1)];
+        }
 }
 
 /** The voronoicell destructor deallocates all the dynamic memory. */
 voronoicell_base::~voronoicell_base() {
-	for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mep[i];
-	delete [] marg;
-	delete [] ds2;delete [] ds;
-	delete [] mep;delete [] mec;
-	delete [] mem;delete [] pts;
-	delete [] nu;delete [] ed;
+        for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mep[i];
+        delete [] marg;
+        delete [] ds2;delete [] ds;
+        delete [] mep;delete [] mec;
+        delete [] mem;delete [] pts;
+        delete [] nu;delete [] ed;
 }
 
 /** Ensures that enough memory is allocated prior to carrying out a copy.
@@ -103,9 +103,9 @@ voronoicell_base::~voronoicell_base() {
  * \param[in] vb a pointered to the class to be copied. */
 template<class vc_class>
 void voronoicell_base::check_memory_for_copy(vc_class &vc,voronoicell_base* vb) {
-	while(current_vertex_order<vb->current_vertex_order) add_memory_vorder(vc);
-	for(int i=0;i<current_vertex_order;i++) while(mem[i]<vb->mec[i]) add_memory(vc,i,ds2);
-	while(current_vertices<vb->p) add_memory_vertices(vc);
+        while(current_vertex_order<vb->current_vertex_order) add_memory_vorder(vc);
+        for(int i=0;i<current_vertex_order;i++) while(mem[i]<vb->mec[i]) add_memory(vc,i,ds2);
+        while(current_vertices<vb->p) add_memory_vertices(vc);
 }
 
 /** Increases the memory storage for a particular vertex order, by increasing
@@ -121,50 +121,50 @@ void voronoicell_base::check_memory_for_copy(vc_class &vc,voronoicell_base* vb)
  * \param[in] i the order of the vertex memory to be increased. */
 template<class vc_class>
 void voronoicell_base::add_memory(vc_class &vc,int i,int *stackp2) {
-	int s=(i<<1)+1;
-	if(mem[i]==0) {
-		vc.n_allocate(i,init_n_vertices);
-		mep[i]=new int[init_n_vertices*s];
-		mem[i]=init_n_vertices;
+        int s=(i<<1)+1;
+        if(mem[i]==0) {
+                vc.n_allocate(i,init_n_vertices);
+                mep[i]=new int[init_n_vertices*s];
+                mem[i]=init_n_vertices;
 #if VOROPP_VERBOSE >=2
-		fprintf(stderr,"Order %d vertex memory created\n",i);
+                fprintf(stderr,"Order %d vertex memory created\n",i);
 #endif
-	} else {
-		int j=0,k,*l;
-		mem[i]<<=1;
-		if(mem[i]>max_n_vertices) voro_fatal_error("Point memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        } else {
+                int j=0,k,*l;
+                mem[i]<<=1;
+                if(mem[i]>max_n_vertices) voro_fatal_error("Point memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-		fprintf(stderr,"Order %d vertex memory scaled up to %d\n",i,mem[i]);
+                fprintf(stderr,"Order %d vertex memory scaled up to %d\n",i,mem[i]);
 #endif
-		l=new int[s*mem[i]];
-		int m=0;
-		vc.n_allocate_aux1(i);
-		while(j<s*mec[i]) {
-			k=mep[i][j+(i<<1)];
-			if(k>=0) {
-				ed[k]=l+j;
-				vc.n_set_to_aux1_offset(k,m);
-			} else {
-				int *dsp;
-				for(dsp=ds2;dsp<stackp2;dsp++) {
-					if(ed[*dsp]==mep[i]+j) {
-						ed[*dsp]=l+j;
-						vc.n_set_to_aux1_offset(*dsp,m);
-						break;
-					}
-				}
-				if(dsp==stackp2) voro_fatal_error("Couldn't relocate dangling pointer",VOROPP_INTERNAL_ERROR);
+                l=new int[s*mem[i]];
+                int m=0;
+                vc.n_allocate_aux1(i);
+                while(j<s*mec[i]) {
+                        k=mep[i][j+(i<<1)];
+                        if(k>=0) {
+                                ed[k]=l+j;
+                                vc.n_set_to_aux1_offset(k,m);
+                        } else {
+                                int *dsp;
+                                for(dsp=ds2;dsp<stackp2;dsp++) {
+                                        if(ed[*dsp]==mep[i]+j) {
+                                                ed[*dsp]=l+j;
+                                                vc.n_set_to_aux1_offset(*dsp,m);
+                                                break;
+                                        }
+                                }
+                                if(dsp==stackp2) voro_fatal_error("Couldn't relocate dangling pointer",VOROPP_INTERNAL_ERROR);
 #if VOROPP_VERBOSE >=3
-				fputs("Relocated dangling pointer",stderr);
+                                fputs("Relocated dangling pointer",stderr);
 #endif
-			}
-			for(k=0;k<s;k++,j++) l[j]=mep[i][j];
-			for(k=0;k<i;k++,m++) vc.n_copy_to_aux1(i,m);
-		}
-		delete [] mep[i];
-		mep[i]=l;
-		vc.n_switch_to_aux1(i);
-	}
+                        }
+                        for(k=0;k<s;k++,j++) l[j]=mep[i][j];
+                        for(k=0;k<i;k++,m++) vc.n_copy_to_aux1(i,m);
+                }
+                delete [] mep[i];
+                mep[i]=l;
+                vc.n_switch_to_aux1(i);
+        }
 }
 
 /** Doubles the maximum number of vertices allowed, by reallocating the ed, nu,
@@ -178,23 +178,23 @@ void voronoicell_base::add_memory_vertices(vc_class &vc) {
 printf("nope: %d\n", current_vertices);
 exit(3);
 
-	int i=(current_vertices<<1),j,**pp,*pnu;
-	if(i>max_vertices) voro_fatal_error("Vertex memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        int i=(current_vertices<<1),j,**pp,*pnu;
+        if(i>max_vertices) voro_fatal_error("Vertex memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-	fprintf(stderr,"Vertex memory scaled up to %d\n",i);
+        fprintf(stderr,"Vertex memory scaled up to %d\n",i);
 #endif
-	double *ppts;
-	pp=new int*[i];
-	for(j=0;j<current_vertices;j++) pp[j]=ed[j];
-	delete [] ed;ed=pp;
-	vc.n_add_memory_vertices(i);
-	pnu=new int[i];
-	for(j=0;j<current_vertices;j++) pnu[j]=nu[j];
-	delete [] nu;nu=pnu;
-	ppts=new double[3*i];
-	for(j=0;j<3*current_vertices;j++) ppts[j]=pts[j];
-	delete [] pts;pts=ppts;
-	current_vertices=i;
+        double *ppts;
+        pp=new int*[i];
+        for(j=0;j<current_vertices;j++) pp[j]=ed[j];
+        delete [] ed;ed=pp;
+        vc.n_add_memory_vertices(i);
+        pnu=new int[i];
+        for(j=0;j<current_vertices;j++) pnu[j]=nu[j];
+        delete [] nu;nu=pnu;
+        ppts=new double[3*i];
+        for(j=0;j<3*current_vertices;j++) ppts[j]=pts[j];
+        delete [] pts;pts=ppts;
+        current_vertices=i;
 }
 
 /** Doubles the maximum allowed vertex order, by reallocating mem, mep, and mec
@@ -204,52 +204,52 @@ exit(3);
  * also reallocates the mne array. */
 template<class vc_class>
 void voronoicell_base::add_memory_vorder(vc_class &vc) {
-	int i=(current_vertex_order<<1),j,*p1,**p2;
-	if(i>max_vertex_order) voro_fatal_error("Vertex order memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        int i=(current_vertex_order<<1),j,*p1,**p2;
+        if(i>max_vertex_order) voro_fatal_error("Vertex order memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-	fprintf(stderr,"Vertex order memory scaled up to %d\n",i);
+        fprintf(stderr,"Vertex order memory scaled up to %d\n",i);
 #endif
-	p1=new int[i];
-	for(j=0;j<current_vertex_order;j++) p1[j]=mem[j];while(j<i) p1[j++]=0;
-	delete [] mem;mem=p1;
-	p2=new int*[i];
-	for(j=0;j<current_vertex_order;j++) p2[j]=mep[j];
-	delete [] mep;mep=p2;
-	p1=new int[i];
-	for(j=0;j<current_vertex_order;j++) p1[j]=mec[j];while(j<i) p1[j++]=0;
-	delete [] mec;mec=p1;
-	vc.n_add_memory_vorder(i);
-	current_vertex_order=i;
+        p1=new int[i];
+        for(j=0;j<current_vertex_order;j++) p1[j]=mem[j];while(j<i) p1[j++]=0;
+        delete [] mem;mem=p1;
+        p2=new int*[i];
+        for(j=0;j<current_vertex_order;j++) p2[j]=mep[j];
+        delete [] mep;mep=p2;
+        p1=new int[i];
+        for(j=0;j<current_vertex_order;j++) p1[j]=mec[j];while(j<i) p1[j++]=0;
+        delete [] mec;mec=p1;
+        vc.n_add_memory_vorder(i);
+        current_vertex_order=i;
 }
 
 /** Doubles the size allocation of the main delete stack. If the allocation
  * exceeds the absolute maximum set in max_delete_size, then routine causes a
  * fatal error. */
 void voronoicell_base::add_memory_ds(int *&stackp) {
-	current_delete_size<<=1;
-	if(current_delete_size>max_delete_size) voro_fatal_error("Delete stack 1 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        current_delete_size<<=1;
+        if(current_delete_size>max_delete_size) voro_fatal_error("Delete stack 1 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-	fprintf(stderr,"Delete stack 1 memory scaled up to %d\n",current_delete_size);
+        fprintf(stderr,"Delete stack 1 memory scaled up to %d\n",current_delete_size);
 #endif
-	int *dsn=new int[current_delete_size],*dsnp=dsn,*dsp=ds;
-	while(dsp<stackp) *(dsnp++)=*(dsp++);
-	delete [] ds;ds=dsn;stackp=dsnp;
-	stacke=ds+current_delete_size;
+        int *dsn=new int[current_delete_size],*dsnp=dsn,*dsp=ds;
+        while(dsp<stackp) *(dsnp++)=*(dsp++);
+        delete [] ds;ds=dsn;stackp=dsnp;
+        stacke=ds+current_delete_size;
 }
 
 /** Doubles the size allocation of the auxiliary delete stack. If the
  * allocation exceeds the absolute maximum set in max_delete2_size, then the
  * routine causes a fatal error. */
 void voronoicell_base::add_memory_ds2(int *&stackp2) {
-	current_delete2_size<<=1;
-	if(current_delete2_size>max_delete2_size) voro_fatal_error("Delete stack 2 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        current_delete2_size<<=1;
+        if(current_delete2_size>max_delete2_size) voro_fatal_error("Delete stack 2 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-	fprintf(stderr,"Delete stack 2 memory scaled up to %d\n",current_delete2_size);
+        fprintf(stderr,"Delete stack 2 memory scaled up to %d\n",current_delete2_size);
 #endif
-	int *dsn=new int[current_delete2_size],*dsnp=dsn,*dsp=ds2;
-	while(dsp<stackp2) *(dsnp++)=*(dsp++);
-	delete [] ds2;ds2=dsn;stackp2=dsnp;
-	stacke2=ds2+current_delete2_size;
+        int *dsn=new int[current_delete2_size],*dsnp=dsn,*dsp=ds2;
+        while(dsp<stackp2) *(dsnp++)=*(dsp++);
+        delete [] ds2;ds2=dsn;stackp2=dsnp;
+        stacke2=ds2+current_delete2_size;
 }
 
 /** Initializes a Voronoi cell as a rectangular box with the given dimensions.
@@ -257,28 +257,28 @@ void voronoicell_base::add_memory_ds2(int *&stackp2) {
  * \param[in] (ymin,ymax) the minimum and maximum y coordinates.
  * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */
 void voronoicell_base::init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) {
-	for(int i=0;i<current_vertex_order;i++) mec[i]=0;up=0;
-	mec[3]=p=8;xmin*=2;xmax*=2;ymin*=2;ymax*=2;zmin*=2;zmax*=2;
-	*pts=xmin;pts[1]=ymin;pts[2]=zmin;
-	pts[3]=xmax;pts[4]=ymin;pts[5]=zmin;
-	pts[6]=xmin;pts[7]=ymax;pts[8]=zmin;
-	pts[9]=xmax;pts[10]=ymax;pts[11]=zmin;
-	pts[12]=xmin;pts[13]=ymin;pts[14]=zmax;
-	pts[15]=xmax;pts[16]=ymin;pts[17]=zmax;
-	pts[18]=xmin;pts[19]=ymax;pts[20]=zmax;
-	pts[21]=xmax;pts[22]=ymax;pts[23]=zmax;
-	int *q=mep[3];
-	*q=1;q[1]=4;q[2]=2;q[3]=2;q[4]=1;q[5]=0;q[6]=0;
-	q[7]=3;q[8]=5;q[9]=0;q[10]=2;q[11]=1;q[12]=0;q[13]=1;
-	q[14]=0;q[15]=6;q[16]=3;q[17]=2;q[18]=1;q[19]=0;q[20]=2;
-	q[21]=2;q[22]=7;q[23]=1;q[24]=2;q[25]=1;q[26]=0;q[27]=3;
-	q[28]=6;q[29]=0;q[30]=5;q[31]=2;q[32]=1;q[33]=0;q[34]=4;
-	q[35]=4;q[36]=1;q[37]=7;q[38]=2;q[39]=1;q[40]=0;q[41]=5;
-	q[42]=7;q[43]=2;q[44]=4;q[45]=2;q[46]=1;q[47]=0;q[48]=6;
-	q[49]=5;q[50]=3;q[51]=6;q[52]=2;q[53]=1;q[54]=0;q[55]=7;
-	*ed=q;ed[1]=q+7;ed[2]=q+14;ed[3]=q+21;
-	ed[4]=q+28;ed[5]=q+35;ed[6]=q+42;ed[7]=q+49;
-	*nu=nu[1]=nu[2]=nu[3]=nu[4]=nu[5]=nu[6]=nu[7]=3;
+        for(int i=0;i<current_vertex_order;i++) mec[i]=0;up=0;
+        mec[3]=p=8;xmin*=2;xmax*=2;ymin*=2;ymax*=2;zmin*=2;zmax*=2;
+        *pts=xmin;pts[1]=ymin;pts[2]=zmin;
+        pts[3]=xmax;pts[4]=ymin;pts[5]=zmin;
+        pts[6]=xmin;pts[7]=ymax;pts[8]=zmin;
+        pts[9]=xmax;pts[10]=ymax;pts[11]=zmin;
+        pts[12]=xmin;pts[13]=ymin;pts[14]=zmax;
+        pts[15]=xmax;pts[16]=ymin;pts[17]=zmax;
+        pts[18]=xmin;pts[19]=ymax;pts[20]=zmax;
+        pts[21]=xmax;pts[22]=ymax;pts[23]=zmax;
+        int *q=mep[3];
+        *q=1;q[1]=4;q[2]=2;q[3]=2;q[4]=1;q[5]=0;q[6]=0;
+        q[7]=3;q[8]=5;q[9]=0;q[10]=2;q[11]=1;q[12]=0;q[13]=1;
+        q[14]=0;q[15]=6;q[16]=3;q[17]=2;q[18]=1;q[19]=0;q[20]=2;
+        q[21]=2;q[22]=7;q[23]=1;q[24]=2;q[25]=1;q[26]=0;q[27]=3;
+        q[28]=6;q[29]=0;q[30]=5;q[31]=2;q[32]=1;q[33]=0;q[34]=4;
+        q[35]=4;q[36]=1;q[37]=7;q[38]=2;q[39]=1;q[40]=0;q[41]=5;
+        q[42]=7;q[43]=2;q[44]=4;q[45]=2;q[46]=1;q[47]=0;q[48]=6;
+        q[49]=5;q[50]=3;q[51]=6;q[52]=2;q[53]=1;q[54]=0;q[55]=7;
+        *ed=q;ed[1]=q+7;ed[2]=q+14;ed[3]=q+21;
+        ed[4]=q+28;ed[5]=q+35;ed[6]=q+42;ed[7]=q+49;
+        *nu=nu[1]=nu[2]=nu[3]=nu[4]=nu[5]=nu[6]=nu[7]=3;
 }
 
 /** Starting from a point within the current cutting plane, this routine attempts
@@ -288,19 +288,19 @@ void voronoicell_base::init_base(double xmin,double xmax,double ymin,double ymax
  * \param[in,out] up */
 template<class vc_class>
 inline bool voronoicell_base::search_for_outside_edge(vc_class &vc,int &up) {
-	int i,lp,lw,*j(ds2),*stackp2(ds2);
-	double l;
-	*(stackp2++)=up;
-	while(j<stackp2) {
-		up=*(j++);
-		for(i=0;i<nu[up];i++) {
-			lp=ed[up][i];
-			lw=m_test(lp,l);
-			if(lw==-1) return true;
-			else if(lw==0) add_to_stack(vc,lp,stackp2);
-		}
-	}
-	return false;
+        int i,lp,lw,*j(ds2),*stackp2(ds2);
+        double l;
+        *(stackp2++)=up;
+        while(j<stackp2) {
+                up=*(j++);
+                for(i=0;i<nu[up];i++) {
+                        lp=ed[up][i];
+                        lw=m_test(lp,l);
+                        if(lw==-1) return true;
+                        else if(lw==0) add_to_stack(vc,lp,stackp2);
+                }
+        }
+        return false;
 }
 
 /** Adds a point to the auxiliary delete stack if it is not already there.
@@ -310,9 +310,9 @@ inline bool voronoicell_base::search_for_outside_edge(vc_class &vc,int &up) {
 template<class vc_class>
 inline void voronoicell_base::add_to_stack(vc_class &vc,int lp,int *&stackp2) {
 (void)vc;
-	for(int *k(ds2);k<stackp2;k++) if(*k==lp) return;
-	if(stackp2==stacke2) add_memory_ds2(stackp2);
-	*(stackp2++)=lp;
+        for(int *k(ds2);k<stackp2;k++) if(*k==lp) return;
+        if(stackp2==stacke2) add_memory_ds2(stackp2);
+        *(stackp2++)=lp;
 }
 
 /** Cuts the Voronoi cell by a particle whose center is at a separation of
@@ -325,745 +325,745 @@ inline void voronoicell_base::add_to_stack(vc_class &vc,int lp,int *&stackp2) {
  * \return False if the plane cut deleted the cell entirely, true otherwise. */
 template<class vc_class>
 bool voronoicell_base::nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id) {
-	int count=0,i,j,k,lp=up,cp,qp,rp,*stackp(ds),*stackp2(ds2),*dsp;
-	int us=0,ls=0,qs,iqs,cs,uw,qw,lw;
-	int *edp,*edd;
-	double u,l,r,q;bool complicated_setup=false,new_double_edge=false,double_edge=false;
+        int count=0,i,j,k,lp=up,cp,qp,rp,*stackp(ds),*stackp2(ds2),*dsp;
+        int us=0,ls=0,qs,iqs,cs,uw,qw,lw;
+        int *edp,*edd;
+        double u,l,r,q;bool complicated_setup=false,new_double_edge=false,double_edge=false;
 
-	// Initialize the safe testing routine
-	n_marg=0;px=x;py=y;pz=z;prsq=rsq;
+        // Initialize the safe testing routine
+        n_marg=0;px=x;py=y;pz=z;prsq=rsq;
 
-	// Test approximately sqrt(n)/4 points for their proximity to the plane
-	// and keep the one which is closest
-	uw=m_test(up,u);
+        // Test approximately sqrt(n)/4 points for their proximity to the plane
+        // and keep the one which is closest
+        uw=m_test(up,u);
 
-	// Starting from an initial guess, we now move from vertex to vertex,
-	// to try and find an edge which intersects the cutting plane,
-	// or a vertex which is on the plane
-	try {
-		if(uw==1) {
+        // Starting from an initial guess, we now move from vertex to vertex,
+        // to try and find an edge which intersects the cutting plane,
+        // or a vertex which is on the plane
+        try {
+                if(uw==1) {
 
-			// The test point is inside the cutting plane.
-			us=0;
-			do {
-				lp=ed[up][us];
-				lw=m_test(lp,l);
-				if(l<u) break;
-				us++;
-			} while (us<nu[up]);
+                        // The test point is inside the cutting plane.
+                        us=0;
+                        do {
+                                lp=ed[up][us];
+                                lw=m_test(lp,l);
+                                if(l<u) break;
+                                us++;
+                        } while (us<nu[up]);
 
-			if(us==nu[up]) {
-				return false;
-			}
+                        if(us==nu[up]) {
+                                return false;
+                        }
 
-			ls=ed[up][nu[up]+us];
-			while(lw==1) {
-				if(++count>=p) throw true;
-				u=l;up=lp;
-				for(us=0;us<ls;us++) {
-					lp=ed[up][us];
-					lw=m_test(lp,l);
-					if(l<u) break;
-				}
-				if(us==ls) {
-					us++;
-					while(us<nu[up]) {
-						lp=ed[up][us];
-						lw=m_test(lp,l);
-						if(l<u) break;
-						us++;
-					}
-					if(us==nu[up]) {
-						return false;
-					}
-				}
-				ls=ed[up][nu[up]+us];
-			}
+                        ls=ed[up][nu[up]+us];
+                        while(lw==1) {
+                                if(++count>=p) throw true;
+                                u=l;up=lp;
+                                for(us=0;us<ls;us++) {
+                                        lp=ed[up][us];
+                                        lw=m_test(lp,l);
+                                        if(l<u) break;
+                                }
+                                if(us==ls) {
+                                        us++;
+                                        while(us<nu[up]) {
+                                                lp=ed[up][us];
+                                                lw=m_test(lp,l);
+                                                if(l<u) break;
+                                                us++;
+                                        }
+                                        if(us==nu[up]) {
+                                                return false;
+                                        }
+                                }
+                                ls=ed[up][nu[up]+us];
+                        }
 
-			// If the last point in the iteration is within the
-			// plane, we need to do the complicated setup
-			// routine. Otherwise, we use the regular iteration.
-			if(lw==0) {
-				up=lp;
-				complicated_setup=true;
-			} else complicated_setup=false;
-		} else if(uw==-1) {
-			us=0;
-			do {
-				qp=ed[up][us];
-				qw=m_test(qp,q);
-				if(u<q) break;
-				us++;
-			} while (us<nu[up]);
-			if(us==nu[up]) return true;
+                        // If the last point in the iteration is within the
+                        // plane, we need to do the complicated setup
+                        // routine. Otherwise, we use the regular iteration.
+                        if(lw==0) {
+                                up=lp;
+                                complicated_setup=true;
+                        } else complicated_setup=false;
+                } else if(uw==-1) {
+                        us=0;
+                        do {
+                                qp=ed[up][us];
+                                qw=m_test(qp,q);
+                                if(u<q) break;
+                                us++;
+                        } while (us<nu[up]);
+                        if(us==nu[up]) return true;
 
-			while(qw==-1) {
-				qs=ed[up][nu[up]+us];
-				if(++count>=p) throw true;
-				u=q;up=qp;
-				for(us=0;us<qs;us++) {
-					qp=ed[up][us];
-					qw=m_test(qp,q);
-					if(u<q) break;
-				}
-				if(us==qs) {
-					us++;
-					while(us<nu[up]) {
-						qp=ed[up][us];
-						qw=m_test(qp,q);
-						if(u<q) break;
-						us++;
-					}
-					if(us==nu[up]) return true;
-				}
-			}
-			if(qw==1) {
-				lp=up;ls=us;l=u;
-				up=qp;us=ed[lp][nu[lp]+ls];u=q;
-				complicated_setup=false;
-			} else {
-				up=qp;
-				complicated_setup=true;
-			}
-		} else {
+                        while(qw==-1) {
+                                qs=ed[up][nu[up]+us];
+                                if(++count>=p) throw true;
+                                u=q;up=qp;
+                                for(us=0;us<qs;us++) {
+                                        qp=ed[up][us];
+                                        qw=m_test(qp,q);
+                                        if(u<q) break;
+                                }
+                                if(us==qs) {
+                                        us++;
+                                        while(us<nu[up]) {
+                                                qp=ed[up][us];
+                                                qw=m_test(qp,q);
+                                                if(u<q) break;
+                                                us++;
+                                        }
+                                        if(us==nu[up]) return true;
+                                }
+                        }
+                        if(qw==1) {
+                                lp=up;ls=us;l=u;
+                                up=qp;us=ed[lp][nu[lp]+ls];u=q;
+                                complicated_setup=false;
+                        } else {
+                                up=qp;
+                                complicated_setup=true;
+                        }
+                } else {
 
-			// Our original test point was on the plane, so we
-			// automatically head for the complicated setup
-			// routine
-			complicated_setup=true;
-		}
-	}
-	catch(bool except) {
-		// This routine is a fall-back, in case floating point errors
-		// cause the usual search routine to fail. In the fall-back
-		// routine, we just test every edge to find one straddling
-		// the plane.
+                        // Our original test point was on the plane, so we
+                        // automatically head for the complicated setup
+                        // routine
+                        complicated_setup=true;
+                }
+        }
+        catch(bool except) {
+                // This routine is a fall-back, in case floating point errors
+                // cause the usual search routine to fail. In the fall-back
+                // routine, we just test every edge to find one straddling
+                // the plane.
 #if VOROPP_VERBOSE >=1
-		fputs("Bailed out of convex calculation\n",stderr);
+                fputs("Bailed out of convex calculation\n",stderr);
 #endif
-		qw=1;lw=0;
-		for(qp=0;qp<p;qp++) {
-			qw=m_test(qp,q);
-			if(qw==1) {
+                qw=1;lw=0;
+                for(qp=0;qp<p;qp++) {
+                        qw=m_test(qp,q);
+                        if(qw==1) {
 
-				// The point is inside the cutting space. Now
-				// see if we can find a neighbor which isn't.
-				for(us=0;us<nu[qp];us++) {
-					lp=ed[qp][us];
-					if(lp<qp) {
-						lw=m_test(lp,l);
-						if(lw!=1) break;
-					}
-				}
-				if(us<nu[qp]) {
-					up=qp;
-					if(lw==0) {
-						complicated_setup=true;
-					} else {
-						complicated_setup=false;
-						u=q;
-						ls=ed[up][nu[up]+us];
-					}
-					break;
-				}
-			} else if(qw==-1) {
+                                // The point is inside the cutting space. Now
+                                // see if we can find a neighbor which isn't.
+                                for(us=0;us<nu[qp];us++) {
+                                        lp=ed[qp][us];
+                                        if(lp<qp) {
+                                                lw=m_test(lp,l);
+                                                if(lw!=1) break;
+                                        }
+                                }
+                                if(us<nu[qp]) {
+                                        up=qp;
+                                        if(lw==0) {
+                                                complicated_setup=true;
+                                        } else {
+                                                complicated_setup=false;
+                                                u=q;
+                                                ls=ed[up][nu[up]+us];
+                                        }
+                                        break;
+                                }
+                        } else if(qw==-1) {
 
-				// The point is outside the cutting space. See
-				// if we can find a neighbor which isn't.
-				for(ls=0;ls<nu[qp];ls++) {
-					up=ed[qp][ls];
-					if(up<qp) {
-						uw=m_test(up,u);
-						if(uw!=-1) break;
-					}
-				}
-				if(ls<nu[qp]) {
-					if(uw==0) {
-						up=qp;
-						complicated_setup=true;
-					} else {
-						complicated_setup=false;
-						lp=qp;l=q;
-						us=ed[lp][nu[lp]+ls];
-					}
-					break;
-				}
-			} else {
+                                // The point is outside the cutting space. See
+                                // if we can find a neighbor which isn't.
+                                for(ls=0;ls<nu[qp];ls++) {
+                                        up=ed[qp][ls];
+                                        if(up<qp) {
+                                                uw=m_test(up,u);
+                                                if(uw!=-1) break;
+                                        }
+                                }
+                                if(ls<nu[qp]) {
+                                        if(uw==0) {
+                                                up=qp;
+                                                complicated_setup=true;
+                                        } else {
+                                                complicated_setup=false;
+                                                lp=qp;l=q;
+                                                us=ed[lp][nu[lp]+ls];
+                                        }
+                                        break;
+                                }
+                        } else {
 
-				// The point is in the plane, so we just
-				// proceed with the complicated setup routine
-				up=qp;
-				complicated_setup=true;
-				break;
-			}
-		}
-		if(qp==p) return qw==-1?true:false;
-	}
+                                // The point is in the plane, so we just
+                                // proceed with the complicated setup routine
+                                up=qp;
+                                complicated_setup=true;
+                                break;
+                        }
+                }
+                if(qp==p) return qw==-1?true:false;
+        }
 
-	// We're about to add the first point of the new facet. In either
-	// routine, we have to add a point, so first check there's space for
-	// it.
-	if(p==current_vertices) add_memory_vertices(vc);
+        // We're about to add the first point of the new facet. In either
+        // routine, we have to add a point, so first check there's space for
+        // it.
+        if(p==current_vertices) add_memory_vertices(vc);
 
-	if(complicated_setup) {
+        if(complicated_setup) {
 
-		// We want to be strict about reaching the conclusion that the
-		// cell is entirely within the cutting plane. It's not enough
-		// to find a vertex that has edges which are all inside or on
-		// the plane. If the vertex has neighbors that are also on the
-		// plane, we should check those too.
-		if(!search_for_outside_edge(vc,up)) return false;
+                // We want to be strict about reaching the conclusion that the
+                // cell is entirely within the cutting plane. It's not enough
+                // to find a vertex that has edges which are all inside or on
+                // the plane. If the vertex has neighbors that are also on the
+                // plane, we should check those too.
+                if(!search_for_outside_edge(vc,up)) return false;
 
-		// The search algorithm found a point which is on the cutting
-		// plane. We leave that point in place, and create a new one at
-		// the same location.
-		pts[3*p]=pts[3*up];
-		pts[3*p+1]=pts[3*up+1];
-		pts[3*p+2]=pts[3*up+2];
+                // The search algorithm found a point which is on the cutting
+                // plane. We leave that point in place, and create a new one at
+                // the same location.
+                pts[3*p]=pts[3*up];
+                pts[3*p+1]=pts[3*up+1];
+                pts[3*p+2]=pts[3*up+2];
 
-		// Search for a collection of edges of the test vertex which
-		// are outside of the cutting space. Begin by testing the
-		// zeroth edge.
-		i=0;
-		lp=*ed[up];
-		lw=m_test(lp,l);
-		if(lw!=-1) {
+                // Search for a collection of edges of the test vertex which
+                // are outside of the cutting space. Begin by testing the
+                // zeroth edge.
+                i=0;
+                lp=*ed[up];
+                lw=m_test(lp,l);
+                if(lw!=-1) {
 
-			// The first edge is either inside the cutting space,
-			// or lies within the cutting plane. Test the edges
-			// sequentially until we find one that is outside.
-			rp=lw;
-			do {
-				i++;
+                        // The first edge is either inside the cutting space,
+                        // or lies within the cutting plane. Test the edges
+                        // sequentially until we find one that is outside.
+                        rp=lw;
+                        do {
+                                i++;
 
-				// If we reached the last edge with no luck
-				// then all of the vertices are inside
-				// or on the plane, so the cell is completely
-				// deleted
-				if(i==nu[up]) return false;
-				lp=ed[up][i];
-				lw=m_test(lp,l);
-			} while (lw!=-1);
-			j=i+1;
+                                // If we reached the last edge with no luck
+                                // then all of the vertices are inside
+                                // or on the plane, so the cell is completely
+                                // deleted
+                                if(i==nu[up]) return false;
+                                lp=ed[up][i];
+                                lw=m_test(lp,l);
+                        } while (lw!=-1);
+                        j=i+1;
 
-			// We found an edge outside the cutting space. Keep
-			// moving through these edges until we find one that's
-			// inside or on the plane.
-			while(j<nu[up]) {
-				lp=ed[up][j];
-				lw=m_test(lp,l);
-				if(lw!=-1) break;
-				j++;
-			}
+                        // We found an edge outside the cutting space. Keep
+                        // moving through these edges until we find one that's
+                        // inside or on the plane.
+                        while(j<nu[up]) {
+                                lp=ed[up][j];
+                                lw=m_test(lp,l);
+                                if(lw!=-1) break;
+                                j++;
+                        }
 
-			// Compute the number of edges for the new vertex. In
-			// general it will be the number of outside edges
-			// found, plus two. But we need to recognize the
-			// special case when all but one edge is outside, and
-			// the remaining one is on the plane. For that case we
-			// have to reduce the edge count by one to prevent
-			// doubling up.
-			if(j==nu[up]&&i==1&&rp==0) {
-				nu[p]=nu[up];
-				double_edge=true;
-			} else nu[p]=j-i+2;
-			k=1;
+                        // Compute the number of edges for the new vertex. In
+                        // general it will be the number of outside edges
+                        // found, plus two. But we need to recognize the
+                        // special case when all but one edge is outside, and
+                        // the remaining one is on the plane. For that case we
+                        // have to reduce the edge count by one to prevent
+                        // doubling up.
+                        if(j==nu[up]&&i==1&&rp==0) {
+                                nu[p]=nu[up];
+                                double_edge=true;
+                        } else nu[p]=j-i+2;
+                        k=1;
 
-			// Add memory for the new vertex if needed, and
-			// initialize
-			while (nu[p]>=current_vertex_order) add_memory_vorder(vc);
-			if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2);
-			vc.n_set_pointer(p,nu[p]);
-			ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++;
-			ed[p][nu[p]<<1]=p;
+                        // Add memory for the new vertex if needed, and
+                        // initialize
+                        while (nu[p]>=current_vertex_order) add_memory_vorder(vc);
+                        if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2);
+                        vc.n_set_pointer(p,nu[p]);
+                        ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++;
+                        ed[p][nu[p]<<1]=p;
 
-			// Copy the edges of the original vertex into the new
-			// one. Delete the edges of the original vertex, and
-			// update the relational table.
-			us=cycle_down(i,up);
-			while(i<j) {
-				qp=ed[up][i];
-				qs=ed[up][nu[up]+i];
-				vc.n_copy(p,k,up,i);
-				ed[p][k]=qp;
-				ed[p][nu[p]+k]=qs;
-				ed[qp][qs]=p;
-				ed[qp][nu[qp]+qs]=k;
-				ed[up][i]=-1;
-				i++;k++;
-			}
-			qs=i==nu[up]?0:i;
-		} else {
+                        // Copy the edges of the original vertex into the new
+                        // one. Delete the edges of the original vertex, and
+                        // update the relational table.
+                        us=cycle_down(i,up);
+                        while(i<j) {
+                                qp=ed[up][i];
+                                qs=ed[up][nu[up]+i];
+                                vc.n_copy(p,k,up,i);
+                                ed[p][k]=qp;
+                                ed[p][nu[p]+k]=qs;
+                                ed[qp][qs]=p;
+                                ed[qp][nu[qp]+qs]=k;
+                                ed[up][i]=-1;
+                                i++;k++;
+                        }
+                        qs=i==nu[up]?0:i;
+                } else {
 
-			// In this case, the zeroth edge is outside the cutting
-			// plane. Begin by searching backwards from the last
-			// edge until we find an edge which isn't outside.
-			i=nu[up]-1;
-			lp=ed[up][i];
-			lw=m_test(lp,l);
-			while(lw==-1) {
-				i--;
+                        // In this case, the zeroth edge is outside the cutting
+                        // plane. Begin by searching backwards from the last
+                        // edge until we find an edge which isn't outside.
+                        i=nu[up]-1;
+                        lp=ed[up][i];
+                        lw=m_test(lp,l);
+                        while(lw==-1) {
+                                i--;
 
-				// If i reaches zero, then we have a point in
-				// the plane all of whose edges are outside
-				// the cutting space, so we just exit
-				if(i==0) return true;
-				lp=ed[up][i];
-				lw=m_test(lp,l);
-			}
+                                // If i reaches zero, then we have a point in
+                                // the plane all of whose edges are outside
+                                // the cutting space, so we just exit
+                                if(i==0) return true;
+                                lp=ed[up][i];
+                                lw=m_test(lp,l);
+                        }
 
-			// Now search forwards from zero
-			j=1;
-			qp=ed[up][j];
-			qw=m_test(qp,q);
-			while(qw==-1) {
-				j++;
-				qp=ed[up][j];
-				qw=m_test(qp,l);
-			}
+                        // Now search forwards from zero
+                        j=1;
+                        qp=ed[up][j];
+                        qw=m_test(qp,q);
+                        while(qw==-1) {
+                                j++;
+                                qp=ed[up][j];
+                                qw=m_test(qp,l);
+                        }
 
-			// Compute the number of edges for the new vertex. In
-			// general it will be the number of outside edges
-			// found, plus two. But we need to recognize the
-			// special case when all but one edge is outside, and
-			// the remaining one is on the plane. For that case we
-			// have to reduce the edge count by one to prevent
-			// doubling up.
-			if(i==j&&qw==0) {
-				double_edge=true;
-				nu[p]=nu[up];
-			} else {
-				nu[p]=nu[up]-i+j+1;
-			}
+                        // Compute the number of edges for the new vertex. In
+                        // general it will be the number of outside edges
+                        // found, plus two. But we need to recognize the
+                        // special case when all but one edge is outside, and
+                        // the remaining one is on the plane. For that case we
+                        // have to reduce the edge count by one to prevent
+                        // doubling up.
+                        if(i==j&&qw==0) {
+                                double_edge=true;
+                                nu[p]=nu[up];
+                        } else {
+                                nu[p]=nu[up]-i+j+1;
+                        }
 
-			// Add memory to store the vertex if it doesn't exist
-			// already
-			k=1;
-			while(nu[p]>=current_vertex_order) add_memory_vorder(vc);
-			if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2);
+                        // Add memory to store the vertex if it doesn't exist
+                        // already
+                        k=1;
+                        while(nu[p]>=current_vertex_order) add_memory_vorder(vc);
+                        if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2);
 
-			// Copy the edges of the original vertex into the new
-			// one. Delete the edges of the original vertex, and
-			// update the relational table.
-			vc.n_set_pointer(p,nu[p]);
-			ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++;
-			ed[p][nu[p]<<1]=p;
-			us=i++;
-			while(i<nu[up]) {
-				qp=ed[up][i];
-				qs=ed[up][nu[up]+i];
-				vc.n_copy(p,k,up,i);
-				ed[p][k]=qp;
-				ed[p][nu[p]+k]=qs;
-				ed[qp][qs]=p;
-				ed[qp][nu[qp]+qs]=k;
-				ed[up][i]=-1;
-				i++;k++;
-			}
-			i=0;
-			while(i<j) {
-				qp=ed[up][i];
-				qs=ed[up][nu[up]+i];
-				vc.n_copy(p,k,up,i);
-				ed[p][k]=qp;
-				ed[p][nu[p]+k]=qs;
-				ed[qp][qs]=p;
-				ed[qp][nu[qp]+qs]=k;
-				ed[up][i]=-1;
-				i++;k++;
-			}
-			qs=j;
-		}
-		if(!double_edge) {
-			vc.n_copy(p,k,up,qs);
-			vc.n_set(p,0,p_id);
-		} else vc.n_copy(p,0,up,qs);
+                        // Copy the edges of the original vertex into the new
+                        // one. Delete the edges of the original vertex, and
+                        // update the relational table.
+                        vc.n_set_pointer(p,nu[p]);
+                        ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++;
+                        ed[p][nu[p]<<1]=p;
+                        us=i++;
+                        while(i<nu[up]) {
+                                qp=ed[up][i];
+                                qs=ed[up][nu[up]+i];
+                                vc.n_copy(p,k,up,i);
+                                ed[p][k]=qp;
+                                ed[p][nu[p]+k]=qs;
+                                ed[qp][qs]=p;
+                                ed[qp][nu[qp]+qs]=k;
+                                ed[up][i]=-1;
+                                i++;k++;
+                        }
+                        i=0;
+                        while(i<j) {
+                                qp=ed[up][i];
+                                qs=ed[up][nu[up]+i];
+                                vc.n_copy(p,k,up,i);
+                                ed[p][k]=qp;
+                                ed[p][nu[p]+k]=qs;
+                                ed[qp][qs]=p;
+                                ed[qp][nu[qp]+qs]=k;
+                                ed[up][i]=-1;
+                                i++;k++;
+                        }
+                        qs=j;
+                }
+                if(!double_edge) {
+                        vc.n_copy(p,k,up,qs);
+                        vc.n_set(p,0,p_id);
+                } else vc.n_copy(p,0,up,qs);
 
-		// Add this point to the auxiliary delete stack
-		if(stackp2==stacke2) add_memory_ds2(stackp2);
-		*(stackp2++)=up;
+                // Add this point to the auxiliary delete stack
+                if(stackp2==stacke2) add_memory_ds2(stackp2);
+                *(stackp2++)=up;
 
-		// Look at the edges on either side of the group that was
-		// detected. We're going to commence facet computation by
-		// moving along one of them. We are going to end up coming back
-		// along the other one.
-		cs=k;
-		qp=up;q=u;
-		i=ed[up][us];
-		us=ed[up][nu[up]+us];
-		up=i;
-		ed[qp][nu[qp]<<1]=-p;
+                // Look at the edges on either side of the group that was
+                // detected. We're going to commence facet computation by
+                // moving along one of them. We are going to end up coming back
+                // along the other one.
+                cs=k;
+                qp=up;q=u;
+                i=ed[up][us];
+                us=ed[up][nu[up]+us];
+                up=i;
+                ed[qp][nu[qp]<<1]=-p;
 
-	} else {
+        } else {
 
-		// The search algorithm found an intersected edge between the
-		// points lp and up. Create a new vertex between them which
-		// lies on the cutting plane. Since u and l differ by at least
-		// the tolerance, this division should never screw up.
-		if(stackp==stacke) add_memory_ds(stackp);
-		*(stackp++)=up;
-		r=u/(u-l);l=1-r;
-		pts[3*p]=pts[3*lp]*r+pts[3*up]*l;
-		pts[3*p+1]=pts[3*lp+1]*r+pts[3*up+1]*l;
-		pts[3*p+2]=pts[3*lp+2]*r+pts[3*up+2]*l;
+                // The search algorithm found an intersected edge between the
+                // points lp and up. Create a new vertex between them which
+                // lies on the cutting plane. Since u and l differ by at least
+                // the tolerance, this division should never screw up.
+                if(stackp==stacke) add_memory_ds(stackp);
+                *(stackp++)=up;
+                r=u/(u-l);l=1-r;
+                pts[3*p]=pts[3*lp]*r+pts[3*up]*l;
+                pts[3*p+1]=pts[3*lp+1]*r+pts[3*up+1]*l;
+                pts[3*p+2]=pts[3*lp+2]*r+pts[3*up+2]*l;
 
-		// This point will always have three edges. Connect one of them
-		// to lp.
-		nu[p]=3;
-		if(mec[3]==mem[3]) add_memory(vc,3,stackp2);
-		vc.n_set_pointer(p,3);
-		vc.n_set(p,0,p_id);
-		vc.n_copy(p,1,up,us);
-		vc.n_copy(p,2,lp,ls);
-		ed[p]=mep[3]+7*mec[3]++;
-		ed[p][6]=p;
-		ed[up][us]=-1;
-		ed[lp][ls]=p;
-		ed[lp][nu[lp]+ls]=1;
-		ed[p][1]=lp;
-		ed[p][nu[p]+1]=ls;
-		cs=2;
+                // This point will always have three edges. Connect one of them
+                // to lp.
+                nu[p]=3;
+                if(mec[3]==mem[3]) add_memory(vc,3,stackp2);
+                vc.n_set_pointer(p,3);
+                vc.n_set(p,0,p_id);
+                vc.n_copy(p,1,up,us);
+                vc.n_copy(p,2,lp,ls);
+                ed[p]=mep[3]+7*mec[3]++;
+                ed[p][6]=p;
+                ed[up][us]=-1;
+                ed[lp][ls]=p;
+                ed[lp][nu[lp]+ls]=1;
+                ed[p][1]=lp;
+                ed[p][nu[p]+1]=ls;
+                cs=2;
 
-		// Set the direction to move in
-		qs=cycle_up(us,up);
-		qp=up;q=u;
-	}
+                // Set the direction to move in
+                qs=cycle_up(us,up);
+                qp=up;q=u;
+        }
 
-	// When the code reaches here, we have initialized the first point, and
-	// we have a direction for moving it to construct the rest of the facet
-	cp=p;rp=p;p++;
-	while(qp!=up||qs!=us) {
+        // When the code reaches here, we have initialized the first point, and
+        // we have a direction for moving it to construct the rest of the facet
+        cp=p;rp=p;p++;
+        while(qp!=up||qs!=us) {
 
-		// We're currently tracing round an intersected facet. Keep
-		// moving around it until we find a point or edge which
-		// intersects the plane.
-		lp=ed[qp][qs];
-		lw=m_test(lp,l);
+                // We're currently tracing round an intersected facet. Keep
+                // moving around it until we find a point or edge which
+                // intersects the plane.
+                lp=ed[qp][qs];
+                lw=m_test(lp,l);
 
-		if(lw==1) {
+                if(lw==1) {
 
-			// The point is still in the cutting space. Just add it
-			// to the delete stack and keep moving.
-			qs=cycle_up(ed[qp][nu[qp]+qs],lp);
-			qp=lp;
-			q=l;
-			if(stackp==stacke) add_memory_ds(stackp);
-			*(stackp++)=qp;
+                        // The point is still in the cutting space. Just add it
+                        // to the delete stack and keep moving.
+                        qs=cycle_up(ed[qp][nu[qp]+qs],lp);
+                        qp=lp;
+                        q=l;
+                        if(stackp==stacke) add_memory_ds(stackp);
+                        *(stackp++)=qp;
 
-		} else if(lw==-1) {
+                } else if(lw==-1) {
 
-			// The point is outside of the cutting space, so we've
-			// found an intersected edge. Introduce a regular point
-			// at the point of intersection. Connect it to the
-			// point we just tested. Also connect it to the previous
-			// new point in the facet we're constructing.
-			if(p==current_vertices) add_memory_vertices(vc);
-			r=q/(q-l);l=1-r;
-			pts[3*p]=pts[3*lp]*r+pts[3*qp]*l;
-			pts[3*p+1]=pts[3*lp+1]*r+pts[3*qp+1]*l;
-			pts[3*p+2]=pts[3*lp+2]*r+pts[3*qp+2]*l;
-			nu[p]=3;
-			if(mec[3]==mem[3]) add_memory(vc,3,stackp2);
-			ls=ed[qp][qs+nu[qp]];
-			vc.n_set_pointer(p,3);
-			vc.n_set(p,0,p_id);
-			vc.n_copy(p,1,qp,qs);
-			vc.n_copy(p,2,lp,ls);
-			ed[p]=mep[3]+7*mec[3]++;
-			*ed[p]=cp;
-			ed[p][1]=lp;
-			ed[p][3]=cs;
-			ed[p][4]=ls;
-			ed[p][6]=p;
-			ed[lp][ls]=p;
-			ed[lp][nu[lp]+ls]=1;
-			ed[cp][cs]=p;
-			ed[cp][nu[cp]+cs]=0;
-			ed[qp][qs]=-1;
-			qs=cycle_up(qs,qp);
-			cp=p++;
-			cs=2;
-		} else {
+                        // The point is outside of the cutting space, so we've
+                        // found an intersected edge. Introduce a regular point
+                        // at the point of intersection. Connect it to the
+                        // point we just tested. Also connect it to the previous
+                        // new point in the facet we're constructing.
+                        if(p==current_vertices) add_memory_vertices(vc);
+                        r=q/(q-l);l=1-r;
+                        pts[3*p]=pts[3*lp]*r+pts[3*qp]*l;
+                        pts[3*p+1]=pts[3*lp+1]*r+pts[3*qp+1]*l;
+                        pts[3*p+2]=pts[3*lp+2]*r+pts[3*qp+2]*l;
+                        nu[p]=3;
+                        if(mec[3]==mem[3]) add_memory(vc,3,stackp2);
+                        ls=ed[qp][qs+nu[qp]];
+                        vc.n_set_pointer(p,3);
+                        vc.n_set(p,0,p_id);
+                        vc.n_copy(p,1,qp,qs);
+                        vc.n_copy(p,2,lp,ls);
+                        ed[p]=mep[3]+7*mec[3]++;
+                        *ed[p]=cp;
+                        ed[p][1]=lp;
+                        ed[p][3]=cs;
+                        ed[p][4]=ls;
+                        ed[p][6]=p;
+                        ed[lp][ls]=p;
+                        ed[lp][nu[lp]+ls]=1;
+                        ed[cp][cs]=p;
+                        ed[cp][nu[cp]+cs]=0;
+                        ed[qp][qs]=-1;
+                        qs=cycle_up(qs,qp);
+                        cp=p++;
+                        cs=2;
+                } else {
 
-			// We've found a point which is on the cutting plane.
-			// We're going to introduce a new point right here, but
-			// first we need to figure out the number of edges it
-			// has.
-			if(p==current_vertices) add_memory_vertices(vc);
+                        // We've found a point which is on the cutting plane.
+                        // We're going to introduce a new point right here, but
+                        // first we need to figure out the number of edges it
+                        // has.
+                        if(p==current_vertices) add_memory_vertices(vc);
 
-			// If the previous vertex detected a double edge, our
-			// new vertex will have one less edge.
-			k=double_edge?0:1;
-			qs=ed[qp][nu[qp]+qs];
-			qp=lp;
-			iqs=qs;
+                        // If the previous vertex detected a double edge, our
+                        // new vertex will have one less edge.
+                        k=double_edge?0:1;
+                        qs=ed[qp][nu[qp]+qs];
+                        qp=lp;
+                        iqs=qs;
 
-			// Start testing the edges of the current point until
-			// we find one which isn't outside the cutting space
-			do {
-				k++;
-				qs=cycle_up(qs,qp);
-				lp=ed[qp][qs];
-				lw=m_test(lp,l);
-			} while (lw==-1);
+                        // Start testing the edges of the current point until
+                        // we find one which isn't outside the cutting space
+                        do {
+                                k++;
+                                qs=cycle_up(qs,qp);
+                                lp=ed[qp][qs];
+                                lw=m_test(lp,l);
+                        } while (lw==-1);
 
-			// Now we need to find out whether this marginal vertex
-			// we are on has been visited before, because if that's
-			// the case, we need to add vertices to the existing
-			// new vertex, rather than creating a fresh one. We also
-			// need to figure out whether we're in a case where we
-			// might be creating a duplicate edge.
-			j=-ed[qp][nu[qp]<<1];
-	 		if(qp==up&&qs==us) {
+                        // Now we need to find out whether this marginal vertex
+                        // we are on has been visited before, because if that's
+                        // the case, we need to add vertices to the existing
+                        // new vertex, rather than creating a fresh one. We also
+                        // need to figure out whether we're in a case where we
+                        // might be creating a duplicate edge.
+                        j=-ed[qp][nu[qp]<<1];
+                         if(qp==up&&qs==us) {
 
-				// If we're heading into the final part of the
-				// new facet, then we never worry about the
-				// duplicate edge calculation.
-				new_double_edge=false;
-				if(j>0) k+=nu[j];
-			} else {
-				if(j>0) {
+                                // If we're heading into the final part of the
+                                // new facet, then we never worry about the
+                                // duplicate edge calculation.
+                                new_double_edge=false;
+                                if(j>0) k+=nu[j];
+                        } else {
+                                if(j>0) {
 
-					// This vertex was visited before, so
-					// count those vertices to the ones we
-					// already have.
-					k+=nu[j];
+                                        // This vertex was visited before, so
+                                        // count those vertices to the ones we
+                                        // already have.
+                                        k+=nu[j];
 
-					// The only time when we might make a
-					// duplicate edge is if the point we're
-					// going to move to next is also a
-					// marginal point, so test for that
-					// first.
-					if(lw==0) {
+                                        // The only time when we might make a
+                                        // duplicate edge is if the point we're
+                                        // going to move to next is also a
+                                        // marginal point, so test for that
+                                        // first.
+                                        if(lw==0) {
 
-						// Now see whether this marginal point
-						// has been visited before.
-						i=-ed[lp][nu[lp]<<1];
-						if(i>0) {
+                                                // Now see whether this marginal point
+                                                // has been visited before.
+                                                i=-ed[lp][nu[lp]<<1];
+                                                if(i>0) {
 
-							// Now see if the last edge of that other
-							// marginal point actually ends up here.
-							if(ed[i][nu[i]-1]==j) {
-								new_double_edge=true;
-								k-=1;
-							} else new_double_edge=false;
-						} else {
+                                                        // Now see if the last edge of that other
+                                                        // marginal point actually ends up here.
+                                                        if(ed[i][nu[i]-1]==j) {
+                                                                new_double_edge=true;
+                                                                k-=1;
+                                                        } else new_double_edge=false;
+                                                } else {
 
-							// That marginal point hasn't been visited
-							// before, so we probably don't have to worry
-							// about duplicate edges, except in the
-							// case when that's the way into the end
-							// of the facet, because that way always creates
-							// an edge.
-							if(j==rp&&lp==up&&ed[qp][nu[qp]+qs]==us) {
-								new_double_edge=true;
-								k-=1;
-							} else new_double_edge=false;
-						}
-					} else new_double_edge=false;
-				} else {
+                                                        // That marginal point hasn't been visited
+                                                        // before, so we probably don't have to worry
+                                                        // about duplicate edges, except in the
+                                                        // case when that's the way into the end
+                                                        // of the facet, because that way always creates
+                                                        // an edge.
+                                                        if(j==rp&&lp==up&&ed[qp][nu[qp]+qs]==us) {
+                                                                new_double_edge=true;
+                                                                k-=1;
+                                                        } else new_double_edge=false;
+                                                }
+                                        } else new_double_edge=false;
+                                } else {
 
-					// The vertex hasn't been visited
-					// before, but let's see if it's
-					// marginal
-					if(lw==0) {
+                                        // The vertex hasn't been visited
+                                        // before, but let's see if it's
+                                        // marginal
+                                        if(lw==0) {
 
-						// If it is, we need to check
-						// for the case that it's a
-						// small branch, and that we're
-						// heading right back to where
-						// we came from
-						i=-ed[lp][nu[lp]<<1];
-						if(i==cp) {
-							new_double_edge=true;
-							k-=1;
-						} else new_double_edge=false;
-					} else new_double_edge=false;
-				}
-			}
+                                                // If it is, we need to check
+                                                // for the case that it's a
+                                                // small branch, and that we're
+                                                // heading right back to where
+                                                // we came from
+                                                i=-ed[lp][nu[lp]<<1];
+                                                if(i==cp) {
+                                                        new_double_edge=true;
+                                                        k-=1;
+                                                } else new_double_edge=false;
+                                        } else new_double_edge=false;
+                                }
+                        }
 
-			// k now holds the number of edges of the new vertex
-			// we are forming. Add memory for it if it doesn't exist
-			// already.
-			while(k>=current_vertex_order) add_memory_vorder(vc);
-			if(mec[k]==mem[k]) add_memory(vc,k,stackp2);
+                        // k now holds the number of edges of the new vertex
+                        // we are forming. Add memory for it if it doesn't exist
+                        // already.
+                        while(k>=current_vertex_order) add_memory_vorder(vc);
+                        if(mec[k]==mem[k]) add_memory(vc,k,stackp2);
 
-			// Now create a new vertex with order k, or augment
-			// the existing one
-			if(j>0) {
+                        // Now create a new vertex with order k, or augment
+                        // the existing one
+                        if(j>0) {
 
-				// If we're augmenting a vertex but we don't
-				// actually need any more edges, just skip this
-				// routine to avoid memory confusion
-				if(nu[j]!=k) {
-					// Allocate memory and copy the edges
-					// of the previous instance into it
-					vc.n_set_aux1(k);
-					edp=mep[k]+((k<<1)+1)*mec[k]++;
-					i=0;
-					while(i<nu[j]) {
-						vc.n_copy_aux1(j,i);
-						edp[i]=ed[j][i];
-						edp[k+i]=ed[j][nu[j]+i];
-						i++;
-					}
-					edp[k<<1]=j;
+                                // If we're augmenting a vertex but we don't
+                                // actually need any more edges, just skip this
+                                // routine to avoid memory confusion
+                                if(nu[j]!=k) {
+                                        // Allocate memory and copy the edges
+                                        // of the previous instance into it
+                                        vc.n_set_aux1(k);
+                                        edp=mep[k]+((k<<1)+1)*mec[k]++;
+                                        i=0;
+                                        while(i<nu[j]) {
+                                                vc.n_copy_aux1(j,i);
+                                                edp[i]=ed[j][i];
+                                                edp[k+i]=ed[j][nu[j]+i];
+                                                i++;
+                                        }
+                                        edp[k<<1]=j;
 
-					// Remove the previous instance with
-					// fewer vertices from the memory
-					// structure
-					edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]];
-					if(edd!=ed[j]) {
-						for(lw=0;lw<=(nu[j]<<1);lw++) ed[j][lw]=edd[lw];
-						vc.n_set_aux2_copy(j,nu[j]);
-						vc.n_copy_pointer(edd[nu[j]<<1],j);
-						ed[edd[nu[j]<<1]]=ed[j];
-					}
-					vc.n_set_to_aux1(j);
-					ed[j]=edp;
-				} else i=nu[j];
-			} else {
+                                        // Remove the previous instance with
+                                        // fewer vertices from the memory
+                                        // structure
+                                        edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]];
+                                        if(edd!=ed[j]) {
+                                                for(lw=0;lw<=(nu[j]<<1);lw++) ed[j][lw]=edd[lw];
+                                                vc.n_set_aux2_copy(j,nu[j]);
+                                                vc.n_copy_pointer(edd[nu[j]<<1],j);
+                                                ed[edd[nu[j]<<1]]=ed[j];
+                                        }
+                                        vc.n_set_to_aux1(j);
+                                        ed[j]=edp;
+                                } else i=nu[j];
+                        } else {
 
-				// Allocate a new vertex of order k
-				vc.n_set_pointer(p,k);
-				ed[p]=mep[k]+((k<<1)+1)*mec[k]++;
-				ed[p][k<<1]=p;
-				if(stackp2==stacke2) add_memory_ds2(stackp2);
-				*(stackp2++)=qp;
-				pts[3*p]=pts[3*qp];
-				pts[3*p+1]=pts[3*qp+1];
-				pts[3*p+2]=pts[3*qp+2];
-				ed[qp][nu[qp]<<1]=-p;
-				j=p++;
-				i=0;
-			}
-			nu[j]=k;
+                                // Allocate a new vertex of order k
+                                vc.n_set_pointer(p,k);
+                                ed[p]=mep[k]+((k<<1)+1)*mec[k]++;
+                                ed[p][k<<1]=p;
+                                if(stackp2==stacke2) add_memory_ds2(stackp2);
+                                *(stackp2++)=qp;
+                                pts[3*p]=pts[3*qp];
+                                pts[3*p+1]=pts[3*qp+1];
+                                pts[3*p+2]=pts[3*qp+2];
+                                ed[qp][nu[qp]<<1]=-p;
+                                j=p++;
+                                i=0;
+                        }
+                        nu[j]=k;
 
-			// Unless the previous case was a double edge, connect
-			// the first available edge of the new vertex to the
-			// last one in the facet
-			if(!double_edge) {
-				ed[j][i]=cp;
-				ed[j][nu[j]+i]=cs;
-				vc.n_set(j,i,p_id);
-				ed[cp][cs]=j;
-				ed[cp][nu[cp]+cs]=i;
-				i++;
-			}
+                        // Unless the previous case was a double edge, connect
+                        // the first available edge of the new vertex to the
+                        // last one in the facet
+                        if(!double_edge) {
+                                ed[j][i]=cp;
+                                ed[j][nu[j]+i]=cs;
+                                vc.n_set(j,i,p_id);
+                                ed[cp][cs]=j;
+                                ed[cp][nu[cp]+cs]=i;
+                                i++;
+                        }
 
-			// Copy in the edges of the underlying vertex,
-			// and do one less if this was a double edge
-			qs=iqs;
-			while(i<(new_double_edge?k:k-1)) {
-				qs=cycle_up(qs,qp);
-				lp=ed[qp][qs];ls=ed[qp][nu[qp]+qs];
-				vc.n_copy(j,i,qp,qs);
-				ed[j][i]=lp;
-				ed[j][nu[j]+i]=ls;
-				ed[lp][ls]=j;
-				ed[lp][nu[lp]+ls]=i;
-				ed[qp][qs]=-1;
-				i++;
-			}
-			qs=cycle_up(qs,qp);
-			cs=i;
-			cp=j;
-			vc.n_copy(j,new_double_edge?0:cs,qp,qs);
+                        // Copy in the edges of the underlying vertex,
+                        // and do one less if this was a double edge
+                        qs=iqs;
+                        while(i<(new_double_edge?k:k-1)) {
+                                qs=cycle_up(qs,qp);
+                                lp=ed[qp][qs];ls=ed[qp][nu[qp]+qs];
+                                vc.n_copy(j,i,qp,qs);
+                                ed[j][i]=lp;
+                                ed[j][nu[j]+i]=ls;
+                                ed[lp][ls]=j;
+                                ed[lp][nu[lp]+ls]=i;
+                                ed[qp][qs]=-1;
+                                i++;
+                        }
+                        qs=cycle_up(qs,qp);
+                        cs=i;
+                        cp=j;
+                        vc.n_copy(j,new_double_edge?0:cs,qp,qs);
 
-			// Update the double_edge flag, to pass it
-			// to the next instance of this routine
-			double_edge=new_double_edge;
-		}
-	}
+                        // Update the double_edge flag, to pass it
+                        // to the next instance of this routine
+                        double_edge=new_double_edge;
+                }
+        }
 
-	// Connect the final created vertex to the initial one
-	ed[cp][cs]=rp;
-	*ed[rp]=cp;
-	ed[cp][nu[cp]+cs]=0;
-	ed[rp][nu[rp]]=cs;
+        // Connect the final created vertex to the initial one
+        ed[cp][cs]=rp;
+        *ed[rp]=cp;
+        ed[cp][nu[cp]+cs]=0;
+        ed[rp][nu[rp]]=cs;
 
-	// Delete points: first, remove any duplicates
-	dsp=ds;
-	while(dsp<stackp) {
-		j=*dsp;
-		if(ed[j][nu[j]]!=-1) {
-			ed[j][nu[j]]=-1;
-			dsp++;
-		} else *dsp=*(--stackp);
-	}
+        // Delete points: first, remove any duplicates
+        dsp=ds;
+        while(dsp<stackp) {
+                j=*dsp;
+                if(ed[j][nu[j]]!=-1) {
+                        ed[j][nu[j]]=-1;
+                        dsp++;
+                } else *dsp=*(--stackp);
+        }
 
-	// Add the points in the auxiliary delete stack,
-	// and reset their back pointers
-	for(dsp=ds2;dsp<stackp2;dsp++) {
-		j=*dsp;
-		ed[j][nu[j]<<1]=j;
-		if(ed[j][nu[j]]!=-1) {
-			ed[j][nu[j]]=-1;
-			if(stackp==stacke) add_memory_ds(stackp);
-			*(stackp++)=j;
-		}
-	}
+        // Add the points in the auxiliary delete stack,
+        // and reset their back pointers
+        for(dsp=ds2;dsp<stackp2;dsp++) {
+                j=*dsp;
+                ed[j][nu[j]<<1]=j;
+                if(ed[j][nu[j]]!=-1) {
+                        ed[j][nu[j]]=-1;
+                        if(stackp==stacke) add_memory_ds(stackp);
+                        *(stackp++)=j;
+                }
+        }
 
-	// Scan connections and add in extras
-	for(dsp=ds;dsp<stackp;dsp++) {
-		cp=*dsp;
-		for(edp=ed[cp];edp<ed[cp]+nu[cp];edp++) {
-			qp=*edp;
-			if(qp!=-1&&ed[qp][nu[qp]]!=-1) {
-				if(stackp==stacke) {
-					int dis=stackp-dsp;
-					add_memory_ds(stackp);
-					dsp=ds+dis;
-				}
-				*(stackp++)=qp;
-				ed[qp][nu[qp]]=-1;
-			}
-		}
-	}
-	up=0;
+        // Scan connections and add in extras
+        for(dsp=ds;dsp<stackp;dsp++) {
+                cp=*dsp;
+                for(edp=ed[cp];edp<ed[cp]+nu[cp];edp++) {
+                        qp=*edp;
+                        if(qp!=-1&&ed[qp][nu[qp]]!=-1) {
+                                if(stackp==stacke) {
+                                        int dis=stackp-dsp;
+                                        add_memory_ds(stackp);
+                                        dsp=ds+dis;
+                                }
+                                *(stackp++)=qp;
+                                ed[qp][nu[qp]]=-1;
+                        }
+                }
+        }
+        up=0;
 
-	// Delete them from the array structure
-	while(stackp>ds) {
-		--p;
-		while(ed[p][nu[p]]==-1) {
-			j=nu[p];
-			edp=ed[p];edd=(mep[j]+((j<<1)+1)*--mec[j]);
-			while(edp<ed[p]+(j<<1)+1) *(edp++)=*(edd++);
-			vc.n_set_aux2_copy(p,j);
-			vc.n_copy_pointer(ed[p][(j<<1)],p);
-			ed[ed[p][(j<<1)]]=ed[p];
-			--p;
-		}
-		up=*(--stackp);
-		if(up<p) {
+        // Delete them from the array structure
+        while(stackp>ds) {
+                --p;
+                while(ed[p][nu[p]]==-1) {
+                        j=nu[p];
+                        edp=ed[p];edd=(mep[j]+((j<<1)+1)*--mec[j]);
+                        while(edp<ed[p]+(j<<1)+1) *(edp++)=*(edd++);
+                        vc.n_set_aux2_copy(p,j);
+                        vc.n_copy_pointer(ed[p][(j<<1)],p);
+                        ed[ed[p][(j<<1)]]=ed[p];
+                        --p;
+                }
+                up=*(--stackp);
+                if(up<p) {
 
-			// Vertex management
-			pts[3*up]=pts[3*p];
-			pts[3*up+1]=pts[3*p+1];
-			pts[3*up+2]=pts[3*p+2];
+                        // Vertex management
+                        pts[3*up]=pts[3*p];
+                        pts[3*up+1]=pts[3*p+1];
+                        pts[3*up+2]=pts[3*p+2];
 
-			// Memory management
-			j=nu[up];
-			edp=ed[up];edd=(mep[j]+((j<<1)+1)*--mec[j]);
-			while(edp<ed[up]+(j<<1)+1) *(edp++)=*(edd++);
-			vc.n_set_aux2_copy(up,j);
-			vc.n_copy_pointer(ed[up][j<<1],up);
-			vc.n_copy_pointer(up,p);
-			ed[ed[up][j<<1]]=ed[up];
+                        // Memory management
+                        j=nu[up];
+                        edp=ed[up];edd=(mep[j]+((j<<1)+1)*--mec[j]);
+                        while(edp<ed[up]+(j<<1)+1) *(edp++)=*(edd++);
+                        vc.n_set_aux2_copy(up,j);
+                        vc.n_copy_pointer(ed[up][j<<1],up);
+                        vc.n_copy_pointer(up,p);
+                        ed[ed[up][j<<1]]=ed[up];
 
-			// Edge management
-			ed[up]=ed[p];
-			nu[up]=nu[p];
-			for(i=0;i<nu[up];i++) ed[ed[up][i]][ed[up][nu[up]+i]]=up;
-			ed[up][nu[up]<<1]=up;
-		} else up=p++;
-	}
+                        // Edge management
+                        ed[up]=ed[p];
+                        nu[up]=nu[p];
+                        for(i=0;i<nu[up];i++) ed[ed[up][i]][ed[up][nu[up]+i]]=up;
+                        ed[up][nu[up]<<1]=up;
+                } else up=p++;
+        }
 
-	// Check for any vertices of zero order
-	if(*mec>0) voro_fatal_error("Zero order vertex formed",VOROPP_INTERNAL_ERROR);
+        // Check for any vertices of zero order
+        if(*mec>0) voro_fatal_error("Zero order vertex formed",VOROPP_INTERNAL_ERROR);
 
-	// Collapse any order 2 vertices and exit
-	return collapse_order2(vc);
+        // Collapse any order 2 vertices and exit
+        return collapse_order2(vc);
 }
 
 /** During the creation of a new facet in the plane routine, it is possible
@@ -1078,58 +1078,58 @@ bool voronoicell_base::nplane(vc_class &vc,double x,double y,double z,double rsq
  *         was successful. */
 template<class vc_class>
 inline bool voronoicell_base::collapse_order2(vc_class &vc) {
-	if(!collapse_order1(vc)) return false;
-	int a,b,i,j,k,l;
-	while(mec[2]>0) {
+        if(!collapse_order1(vc)) return false;
+        int a,b,i,j,k,l;
+        while(mec[2]>0) {
 
-		// Pick a order 2 vertex and read in its edges
-		i=--mec[2];
-		j=mep[2][5*i];k=mep[2][5*i+1];
-		if(j==k) {
+                // Pick a order 2 vertex and read in its edges
+                i=--mec[2];
+                j=mep[2][5*i];k=mep[2][5*i+1];
+                if(j==k) {
 #if VOROPP_VERBOSE >=1
-			fputs("Order two vertex joins itself",stderr);
+                        fputs("Order two vertex joins itself",stderr);
 #endif
-			return false;
-		}
+                        return false;
+                }
 
-		// Scan the edges of j to see if joins k
-		for(l=0;l<nu[j];l++) {
-			if(ed[j][l]==k) break;
-		}
+                // Scan the edges of j to see if joins k
+                for(l=0;l<nu[j];l++) {
+                        if(ed[j][l]==k) break;
+                }
 
-		// If j doesn't already join k, join them together.
-		// Otherwise delete the connection to the current
-		// vertex from j and k.
-		a=mep[2][5*i+2];b=mep[2][5*i+3];i=mep[2][5*i+4];
-		if(l==nu[j]) {
-			ed[j][a]=k;
-			ed[k][b]=j;
-			ed[j][nu[j]+a]=b;
-			ed[k][nu[k]+b]=a;
-		} else {
-			if(!delete_connection(vc,j,a,false)) return false;
-			if(!delete_connection(vc,k,b,true)) return false;
-		}
+                // If j doesn't already join k, join them together.
+                // Otherwise delete the connection to the current
+                // vertex from j and k.
+                a=mep[2][5*i+2];b=mep[2][5*i+3];i=mep[2][5*i+4];
+                if(l==nu[j]) {
+                        ed[j][a]=k;
+                        ed[k][b]=j;
+                        ed[j][nu[j]+a]=b;
+                        ed[k][nu[k]+b]=a;
+                } else {
+                        if(!delete_connection(vc,j,a,false)) return false;
+                        if(!delete_connection(vc,k,b,true)) return false;
+                }
 
-		// Compact the memory
-		--p;
-		if(up==i) up=0;
-		if(p!=i) {
-			if(up==p) up=i;
-			pts[3*i]=pts[3*p];
-			pts[3*i+1]=pts[3*p+1];
-			pts[3*i+2]=pts[3*p+2];
-			for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i;
-			vc.n_copy_pointer(i,p);
-			ed[i]=ed[p];
-			nu[i]=nu[p];
-			ed[i][nu[i]<<1]=i;
-		}
+                // Compact the memory
+                --p;
+                if(up==i) up=0;
+                if(p!=i) {
+                        if(up==p) up=i;
+                        pts[3*i]=pts[3*p];
+                        pts[3*i+1]=pts[3*p+1];
+                        pts[3*i+2]=pts[3*p+2];
+                        for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i;
+                        vc.n_copy_pointer(i,p);
+                        ed[i]=ed[p];
+                        nu[i]=nu[p];
+                        ed[i][nu[i]<<1]=i;
+                }
 
-		// Collapse any order 1 vertices if they were created
-		if(!collapse_order1(vc)) return false;
-	}
-	return true;
+                // Collapse any order 1 vertices if they were created
+                if(!collapse_order1(vc)) return false;
+        }
+        return true;
 }
 
 /** Order one vertices can potentially be created during the order two collapse
@@ -1139,31 +1139,31 @@ inline bool voronoicell_base::collapse_order2(vc_class &vc) {
  *         successful. */
 template<class vc_class>
 inline bool voronoicell_base::collapse_order1(vc_class &vc) {
-	int i,j,k;
-	while(mec[1]>0) {
-		up=0;
+        int i,j,k;
+        while(mec[1]>0) {
+                up=0;
 #if VOROPP_VERBOSE >=1
-		fputs("Order one collapse\n",stderr);
+                fputs("Order one collapse\n",stderr);
 #endif
-		i=--mec[1];
-		j=mep[1][3*i];k=mep[1][3*i+1];
-		i=mep[1][3*i+2];
-		if(!delete_connection(vc,j,k,false)) return false;
-		--p;
-		if(up==i) up=0;
-		if(p!=i) {
-			if(up==p) up=i;
-			pts[3*i]=pts[3*p];
-			pts[3*i+1]=pts[3*p+1];
-			pts[3*i+2]=pts[3*p+2];
-			for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i;
-			vc.n_copy_pointer(i,p);
-			ed[i]=ed[p];
-			nu[i]=nu[p];
-			ed[i][nu[i]<<1]=i;
-		}
-	}
-	return true;
+                i=--mec[1];
+                j=mep[1][3*i];k=mep[1][3*i+1];
+                i=mep[1][3*i+2];
+                if(!delete_connection(vc,j,k,false)) return false;
+                --p;
+                if(up==i) up=0;
+                if(p!=i) {
+                        if(up==p) up=i;
+                        pts[3*i]=pts[3*p];
+                        pts[3*i+1]=pts[3*p+1];
+                        pts[3*i+2]=pts[3*p+2];
+                        for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i;
+                        vc.n_copy_pointer(i,p);
+                        ed[i]=ed[p];
+                        nu[i]=nu[p];
+                        ed[i][nu[i]<<1]=i;
+                }
+        }
+        return true;
 }
 
 /** This routine deletes the kth edge of vertex j and reorganizes the memory.
@@ -1174,81 +1174,81 @@ inline bool voronoicell_base::collapse_order1(vc_class &vc) {
  *         disappearing; true if the vertex removal was successful. */
 template<class vc_class>
 inline bool voronoicell_base::delete_connection(vc_class &vc,int j,int k,bool hand) {
-	int q=hand?k:cycle_up(k,j);
-	int i=nu[j]-1,l,*edp,*edd,m;
+        int q=hand?k:cycle_up(k,j);
+        int i=nu[j]-1,l,*edp,*edd,m;
 #if VOROPP_VERBOSE >=1
-	if(i<1) {
-		fputs("Zero order vertex formed\n",stderr);
-		return false;
-	}
+        if(i<1) {
+                fputs("Zero order vertex formed\n",stderr);
+                return false;
+        }
 #endif
-	if(mec[i]==mem[i]) add_memory(vc,i,ds2);
-	vc.n_set_aux1(i);
-	for(l=0;l<q;l++) vc.n_copy_aux1(j,l);
-	while(l<i) {
-		vc.n_copy_aux1_shift(j,l);
-		l++;
-	}
-	edp=mep[i]+((i<<1)+1)*mec[i]++;
-	edp[i<<1]=j;
-	for(l=0;l<k;l++) {
-		edp[l]=ed[j][l];
-		edp[l+i]=ed[j][l+nu[j]];
-	}
-	while(l<i) {
-		m=ed[j][l+1];
-		edp[l]=m;
-		k=ed[j][l+nu[j]+1];
-		edp[l+i]=k;
-		ed[m][nu[m]+k]--;
-		l++;
-	}
+        if(mec[i]==mem[i]) add_memory(vc,i,ds2);
+        vc.n_set_aux1(i);
+        for(l=0;l<q;l++) vc.n_copy_aux1(j,l);
+        while(l<i) {
+                vc.n_copy_aux1_shift(j,l);
+                l++;
+        }
+        edp=mep[i]+((i<<1)+1)*mec[i]++;
+        edp[i<<1]=j;
+        for(l=0;l<k;l++) {
+                edp[l]=ed[j][l];
+                edp[l+i]=ed[j][l+nu[j]];
+        }
+        while(l<i) {
+                m=ed[j][l+1];
+                edp[l]=m;
+                k=ed[j][l+nu[j]+1];
+                edp[l+i]=k;
+                ed[m][nu[m]+k]--;
+                l++;
+        }
 
-	edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]];
-	for(l=0;l<=(nu[j]<<1);l++) ed[j][l]=edd[l];
-	vc.n_set_aux2_copy(j,nu[j]);
-	vc.n_set_to_aux2(edd[nu[j]<<1]);
-	vc.n_set_to_aux1(j);
-	ed[edd[nu[j]<<1]]=edd;
-	ed[j]=edp;
-	nu[j]=i;
-	return true;
+        edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]];
+        for(l=0;l<=(nu[j]<<1);l++) ed[j][l]=edd[l];
+        vc.n_set_aux2_copy(j,nu[j]);
+        vc.n_set_to_aux2(edd[nu[j]<<1]);
+        vc.n_set_to_aux1(j);
+        ed[edd[nu[j]<<1]]=edd;
+        ed[j]=edp;
+        nu[j]=i;
+        return true;
 }
 
 /** Calculates the areas of each face of the Voronoi cell and prints the
  * results to an output stream.
  * \param[out] v the vector to store the results in. */
 void voronoicell_base::face_areas(std::vector<double> &v) {
-	double area;
-	v.clear();
-	int i,j,k,l,m,n;
-	double ux,uy,uz,vx,vy,vz,wx,wy,wz;
-	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
-		k=ed[i][j];
-		if(k>=0) {
-			area=0;
-			ed[i][j]=-1-k;
-			l=cycle_up(ed[i][nu[i]+j],k);
-			m=ed[k][l];ed[k][l]=-1-m;
-			while(m!=i) {
-				n=cycle_up(ed[k][nu[k]+l],m);
-				ux=pts[3*k]-pts[3*i];
-				uy=pts[3*k+1]-pts[3*i+1];
-				uz=pts[3*k+2]-pts[3*i+2];
-				vx=pts[3*m]-pts[3*i];
-				vy=pts[3*m+1]-pts[3*i+1];
-				vz=pts[3*m+2]-pts[3*i+2];
-				wx=uy*vz-uz*vy;
-				wy=uz*vx-ux*vz;
-				wz=ux*vy-uy*vx;
-				area+=sqrt(wx*wx+wy*wy+wz*wz);
-				k=m;l=n;
-				m=ed[k][l];ed[k][l]=-1-m;
-			}
-			v.push_back(0.125*area);
-		}
-	}
-	reset_edges();
+        double area;
+        v.clear();
+        int i,j,k,l,m,n;
+        double ux,uy,uz,vx,vy,vz,wx,wy,wz;
+        for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+                k=ed[i][j];
+                if(k>=0) {
+                        area=0;
+                        ed[i][j]=-1-k;
+                        l=cycle_up(ed[i][nu[i]+j],k);
+                        m=ed[k][l];ed[k][l]=-1-m;
+                        while(m!=i) {
+                                n=cycle_up(ed[k][nu[k]+l],m);
+                                ux=pts[3*k]-pts[3*i];
+                                uy=pts[3*k+1]-pts[3*i+1];
+                                uz=pts[3*k+2]-pts[3*i+2];
+                                vx=pts[3*m]-pts[3*i];
+                                vy=pts[3*m+1]-pts[3*i+1];
+                                vz=pts[3*m+2]-pts[3*i+2];
+                                wx=uy*vz-uz*vy;
+                                wy=uz*vx-ux*vz;
+                                wz=ux*vy-uy*vx;
+                                area+=sqrt(wx*wx+wy*wy+wz*wz);
+                                k=m;l=n;
+                                m=ed[k][l];ed[k][l]=-1-m;
+                        }
+                        v.push_back(0.125*area);
+                }
+        }
+        reset_edges();
 }
 
 /** Several routines in the class that gather cell-based statistics internally
@@ -1258,11 +1258,11 @@ void voronoicell_base::face_areas(std::vector<double> &v) {
  * should have already been flipped to negative, and it bails out with an
  * internal error if it encounters a positive edge. */
 inline void voronoicell_base::reset_edges() {
-	int i,j;
-	for(i=0;i<p;i++) for(j=0;j<nu[i];j++) {
-		if(ed[i][j]>=0) voro_fatal_error("Edge reset routine found a previously untested edge",VOROPP_INTERNAL_ERROR);
-		ed[i][j]=-1-ed[i][j];
-	}
+        int i,j;
+        for(i=0;i<p;i++) for(j=0;j<nu[i];j++) {
+                if(ed[i][j]>=0) voro_fatal_error("Edge reset routine found a previously untested edge",VOROPP_INTERNAL_ERROR);
+                ed[i][j]=-1-ed[i][j];
+        }
 }
 
 /** Checks to see if a given vertex is inside, outside or within the test
@@ -1276,16 +1276,16 @@ inline void voronoicell_base::reset_edges() {
  * \return -1 if the point is inside the plane, 1 if the point is outside the
  *         plane, or 0 if the point is within the plane. */
 inline int voronoicell_base::m_test(int n,double &ans) {
-	double *pp=pts+n+(n<<1);
-	ans=*(pp++)*px;
-	ans+=*(pp++)*py;
-	ans+=*pp*pz-prsq;
-	if(ans<-tolerance2) {
-		return -1;
-	} else if(ans>tolerance2) {
-		return 1;
-	}
-	return check_marginal(n,ans);
+        double *pp=pts+n+(n<<1);
+        ans=*(pp++)*px;
+        ans+=*(pp++)*py;
+        ans+=*pp*pz-prsq;
+        if(ans<-tolerance2) {
+                return -1;
+        } else if(ans>tolerance2) {
+                return 1;
+        }
+        return check_marginal(n,ans);
 }
 
 /** Checks to see if a given vertex is inside, outside or within the test
@@ -1301,23 +1301,23 @@ inline int voronoicell_base::m_test(int n,double &ans) {
  * \return -1 if the point is inside the plane, 1 if the point is outside the
  *         plane, or 0 if the point is within the plane. */
 int voronoicell_base::check_marginal(int n,double &ans) {
-	int i;
-	for(i=0;i<n_marg;i+=2) if(marg[i]==n) return marg[i+1];
-	if(n_marg==current_marginal) {
-		current_marginal<<=1;
-		if(current_marginal>max_marginal)
-			voro_fatal_error("Marginal case buffer allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
+        int i;
+        for(i=0;i<n_marg;i+=2) if(marg[i]==n) return marg[i+1];
+        if(n_marg==current_marginal) {
+                current_marginal<<=1;
+                if(current_marginal>max_marginal)
+                        voro_fatal_error("Marginal case buffer allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR);
 #if VOROPP_VERBOSE >=2
-		fprintf(stderr,"Marginal cases buffer scaled up to %d\n",i);
+                fprintf(stderr,"Marginal cases buffer scaled up to %d\n",i);
 #endif
-		int *pmarg=new int[current_marginal];
-		for(int j=0;j<n_marg;j++) pmarg[j]=marg[j];
-		delete [] marg;
-		marg=pmarg;
-	}
-	marg[n_marg++]=n;
-	marg[n_marg++]=ans>tolerance?1:(ans<-tolerance?-1:0);
-	return marg[n_marg-1];
+                int *pmarg=new int[current_marginal];
+                for(int j=0;j<n_marg;j++) pmarg[j]=marg[j];
+                delete [] marg;
+                marg=pmarg;
+        }
+        marg[n_marg++]=n;
+        marg[n_marg++]=ans>tolerance?1:(ans<-tolerance?-1:0);
+        return marg[n_marg-1];
 }
 
 /** This initializes the class to be a rectangular box. It calls the base class
@@ -1328,102 +1328,102 @@ int voronoicell_base::check_marginal(int n,double &ans) {
  * \param[in] (ymin,ymax) the minimum and maximum y coordinates.
  * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */
 void voronoicell_neighbor::init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) {
-	init_base(xmin,xmax,ymin,ymax,zmin,zmax);
-	int *q=mne[3];
-	*q=-5;q[1]=-3;q[2]=-1;
-	q[3]=-5;q[4]=-2;q[5]=-3;
-	q[6]=-5;q[7]=-1;q[8]=-4;
-	q[9]=-5;q[10]=-4;q[11]=-2;
-	q[12]=-6;q[13]=-1;q[14]=-3;
-	q[15]=-6;q[16]=-3;q[17]=-2;
-	q[18]=-6;q[19]=-4;q[20]=-1;
-	q[21]=-6;q[22]=-2;q[23]=-4;
-	*ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9;
-	ne[4]=q+12;ne[5]=q+15;ne[6]=q+18;ne[7]=q+21;
+        init_base(xmin,xmax,ymin,ymax,zmin,zmax);
+        int *q=mne[3];
+        *q=-5;q[1]=-3;q[2]=-1;
+        q[3]=-5;q[4]=-2;q[5]=-3;
+        q[6]=-5;q[7]=-1;q[8]=-4;
+        q[9]=-5;q[10]=-4;q[11]=-2;
+        q[12]=-6;q[13]=-1;q[14]=-3;
+        q[15]=-6;q[16]=-3;q[17]=-2;
+        q[18]=-6;q[19]=-4;q[20]=-1;
+        q[21]=-6;q[22]=-2;q[23]=-4;
+        *ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9;
+        ne[4]=q+12;ne[5]=q+15;ne[6]=q+18;ne[7]=q+21;
 }
 
 /** This routine checks to make sure the neighbor information of each face is
  * consistent. */
 void voronoicell_neighbor::check_facets() {
-	int i,j,k,l,m,q;
-	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
-		k=ed[i][j];
-		if(k>=0) {
-			ed[i][j]=-1-k;
-			q=ne[i][j];
-			l=cycle_up(ed[i][nu[i]+j],k);
-			do {
-				m=ed[k][l];
-				ed[k][l]=-1-m;
-				if(ne[k][l]!=q) fprintf(stderr,"Facet error at (%d,%d)=%d, started from (%d,%d)=%d\n",k,l,ne[k][l],i,j,q);
-				l=cycle_up(ed[k][nu[k]+l],m);
-				k=m;
-			} while (k!=i);
-		}
-	}
-	reset_edges();
+        int i,j,k,l,m,q;
+        for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+                k=ed[i][j];
+                if(k>=0) {
+                        ed[i][j]=-1-k;
+                        q=ne[i][j];
+                        l=cycle_up(ed[i][nu[i]+j],k);
+                        do {
+                                m=ed[k][l];
+                                ed[k][l]=-1-m;
+                                if(ne[k][l]!=q) fprintf(stderr,"Facet error at (%d,%d)=%d, started from (%d,%d)=%d\n",k,l,ne[k][l],i,j,q);
+                                l=cycle_up(ed[k][nu[k]+l],m);
+                                k=m;
+                        } while (k!=i);
+                }
+        }
+        reset_edges();
 }
 
 /** The class constructor allocates memory for storing neighbor information. */
 voronoicell_neighbor::voronoicell_neighbor() {
-	int i;
-	mne=new int*[current_vertex_order];
-	ne=new int*[current_vertices];
-	for(i=0;i<3;i++) mne[i]=new int[init_n_vertices*i];
-	mne[3]=new int[init_3_vertices*3];
-	for(i=4;i<current_vertex_order;i++) mne[i]=new int[init_n_vertices*i];
+        int i;
+        mne=new int*[current_vertex_order];
+        ne=new int*[current_vertices];
+        for(i=0;i<3;i++) mne[i]=new int[init_n_vertices*i];
+        mne[3]=new int[init_3_vertices*3];
+        for(i=4;i<current_vertex_order;i++) mne[i]=new int[init_n_vertices*i];
 }
 
 /** The class destructor frees the dynamically allocated memory for storing
  * neighbor information. */
 voronoicell_neighbor::~voronoicell_neighbor() {
-	for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mne[i];
-	delete [] mne;
-	delete [] ne;
+        for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mne[i];
+        delete [] mne;
+        delete [] ne;
 }
 
 /** Computes a vector list of neighbors. */
 void voronoicell_neighbor::neighbors(std::vector<int> &v) {
-	v.clear();
-	int i,j,k,l,m;
-	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
-		k=ed[i][j];
-		if(k>=0) {
-			v.push_back(ne[i][j]);
-			ed[i][j]=-1-k;
-			l=cycle_up(ed[i][nu[i]+j],k);
-			do {
-				m=ed[k][l];
-				ed[k][l]=-1-m;
-				l=cycle_up(ed[k][nu[k]+l],m);
-				k=m;
-			} while (k!=i);
-		}
-	}
-	reset_edges();
+        v.clear();
+        int i,j,k,l,m;
+        for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+                k=ed[i][j];
+                if(k>=0) {
+                        v.push_back(ne[i][j]);
+                        ed[i][j]=-1-k;
+                        l=cycle_up(ed[i][nu[i]+j],k);
+                        do {
+                                m=ed[k][l];
+                                ed[k][l]=-1-m;
+                                l=cycle_up(ed[k][nu[k]+l],m);
+                                k=m;
+                        } while (k!=i);
+                }
+        }
+        reset_edges();
 }
 
 /** Returns the number of faces of a computed Voronoi cell.
  * \return The number of faces. */
 int voronoicell_base::number_of_faces() {
-	int i,j,k,l,m,s=0;
-	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
-		k=ed[i][j];
-		if(k>=0) {
-			s++;
-			ed[i][j]=-1-k;
-			l=cycle_up(ed[i][nu[i]+j],k);
-			do {
-				m=ed[k][l];
-				ed[k][l]=-1-m;
-				l=cycle_up(ed[k][nu[k]+l],m);
-				k=m;
-			} while (k!=i);
+        int i,j,k,l,m,s=0;
+        for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+                k=ed[i][j];
+                if(k>=0) {
+                        s++;
+                        ed[i][j]=-1-k;
+                        l=cycle_up(ed[i][nu[i]+j],k);
+                        do {
+                                m=ed[k][l];
+                                ed[k][l]=-1-m;
+                                l=cycle_up(ed[k][nu[k]+l],m);
+                                k=m;
+                        } while (k!=i);
 
-		}
-	}
-	reset_edges();
-	return s;
+                }
+        }
+        reset_edges();
+        return s;
 }
 
 /** Returns a vector of the vertex vectors in the global coordinate system.
@@ -1431,41 +1431,41 @@ int voronoicell_base::number_of_faces() {
  * \param[in] (x,y,z) the position vector of the particle in the global
  *                    coordinate system. */
 void voronoicell_base::vertices(double x,double y,double z,std::vector<double> &v) {
-	v.resize(3*p);
-	double *ptsp=pts;
-	for(int i=0;i<3*p;i+=3) {
-		v[i]=x+*(ptsp++)*0.5;
-		v[i+1]=y+*(ptsp++)*0.5;
-		v[i+2]=z+*(ptsp++)*0.5;
-	}
+        v.resize(3*p);
+        double *ptsp=pts;
+        for(int i=0;i<3*p;i+=3) {
+                v[i]=x+*(ptsp++)*0.5;
+                v[i+1]=y+*(ptsp++)*0.5;
+                v[i+2]=z+*(ptsp++)*0.5;
+        }
 }
 
 /** For each face, this routine outputs a bracketed sequence of numbers
  * containing a list of all the vertices that make up that face.
  * \param[out] v the vector to store the results in. */
 void voronoicell_base::face_vertices(std::vector<int> &v) {
-	int i,j,k,l,m,vp(0),vn;
-	v.clear();
-	for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
-		k=ed[i][j];
-		if(k>=0) {
-			v.push_back(0);
-			v.push_back(i);
-			ed[i][j]=-1-k;
-			l=cycle_up(ed[i][nu[i]+j],k);
-			do {
-				v.push_back(k);
-				m=ed[k][l];
-				ed[k][l]=-1-m;
-				l=cycle_up(ed[k][nu[k]+l],m);
-				k=m;
-			} while (k!=i);
-			vn=v.size();
-			v[vp]=vn-vp-1;
-			vp=vn;
-		}
-	}
-	reset_edges();
+        int i,j,k,l,m,vp(0),vn;
+        v.clear();
+        for(i=1;i<p;i++) for(j=0;j<nu[i];j++) {
+                k=ed[i][j];
+                if(k>=0) {
+                        v.push_back(0);
+                        v.push_back(i);
+                        ed[i][j]=-1-k;
+                        l=cycle_up(ed[i][nu[i]+j],k);
+                        do {
+                                v.push_back(k);
+                                m=ed[k][l];
+                                ed[k][l]=-1-m;
+                                l=cycle_up(ed[k][nu[k]+l],m);
+                                k=m;
+                        } while (k!=i);
+                        vn=v.size();
+                        v[vp]=vn-vp-1;
+                        vp=vn;
+                }
+        }
+        reset_edges();
 }
 
 // Explicit instantiation
diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h
index 8137aa3340..eb091dd36b 100644
--- a/src/USER-PTM/ptm_voronoi_cell.h
+++ b/src/USER-PTM/ptm_voronoi_cell.h
@@ -76,180 +76,180 @@ namespace ptm_voro {
  * voronoicell and voronoicell_neighbor classes, which extend it based on
  * whether neighboring particle ID information needs to be tracked. */
 class voronoicell_base {
-	public:
-		/** This holds the current size of the arrays ed and nu, which
-		 * hold the vertex information. If more vertices are created
-		 * than can fit in this array, then it is dynamically extended
-		 * using the add_memory_vertices routine. */
-		int current_vertices;
-		/** This holds the current maximum allowed order of a vertex,
-		 * which sets the size of the mem, mep, and mec arrays. If a
-		 * vertex is created with more vertices than this, the arrays
-		 * are dynamically extended using the add_memory_vorder routine.
-		 */
-		int current_vertex_order;
-		/** This sets the size of the main delete stack. */
-		int current_delete_size;
-		/** This sets the size of the auxiliary delete stack. */
-		int current_delete2_size;
-		/** This sets the total number of vertices in the current cell.
-		 */
-		int p;
-		/** This is the index of particular point in the cell, which is
-		 * used to start the tracing routines for plane intersection
-		 * and cutting. These routines will work starting from any
-		 * point, but it's often most efficient to start from the last
-		 * point considered, since in many cases, the cell construction
-		 * algorithm may consider many planes with similar vectors
-		 * concurrently. */
-		int up;
-		/** This is a two dimensional array that holds information
-		 * about the edge connections of the vertices that make up the
-		 * cell. The two dimensional array is not allocated in the
-		 * usual method. To account for the fact the different vertices
-		 * have different orders, and thus require different amounts of
-		 * storage, the elements of ed[i] point to one-dimensional
-		 * arrays in the mep[] array of different sizes.
-		 *
-		 * More specifically, if vertex i has order m, then ed[i]
-		 * points to a one-dimensional array in mep[m] that has 2*m+1
-		 * entries. The first m elements hold the neighboring edges, so
-		 * that the jth edge of vertex i is held in ed[i][j]. The next
-		 * m elements hold a table of relations which is redundant but
-		 * helps speed up the computation. It satisfies the relation
-		 * ed[ed[i][j]][ed[i][m+j]]=i. The final entry holds a back
-		 * pointer, so that ed[i+2*m]=i. The back pointers are used
-		 * when rearranging the memory. */
-		int **ed;
-		/** This array holds the order of the vertices in the Voronoi
-		 * cell. This array is dynamically allocated, with its current
-		 * size held by current_vertices. */
-		int *nu;
-		/** This in an array with size 3*current_vertices for holding
-		 * the positions of the vertices. */
-		double *pts;
-		voronoicell_base();
-		virtual ~voronoicell_base();
-		void init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax);
-		void init_octahedron_base(double l);
-		void init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3);
-		void translate(double x,double y,double z);
-		double volume();
-		double max_radius_squared();
-		double total_edge_distance();
-		double surface_area();
-		void centroid(double &cx,double &cy,double &cz);
-		int number_of_faces();
-		int number_of_edges();
-		void vertex_orders(std::vector<int> &v);
-		void vertices(std::vector<double> &v);
-		void vertices(double x,double y,double z,std::vector<double> &v);
-		void face_areas(std::vector<double> &v);
-		void face_orders(std::vector<int> &v);
-		void face_freq_table(std::vector<int> &v);
-		void face_vertices(std::vector<int> &v);
-		void face_perimeters(std::vector<double> &v);
-		void normals(std::vector<double> &v);
-		template<class vc_class>
-		bool nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id);
-		bool plane_intersects(double x,double y,double z,double rsq);
-		bool plane_intersects_guess(double x,double y,double z,double rsq);
-		void construct_relations();
-		void check_relations();
-		void check_duplicates();
-		/** Returns a list of IDs of neighboring particles
-		 * corresponding to each face.
-		 * \param[out] v a reference to a vector in which to return the
-		 *               results. If no neighbor information is
-		 *               available, a blank vector is returned. */
-		virtual void neighbors(std::vector<int> &v) {v.clear();}
-		/** This a virtual function that is overridden by a routine to
-		 * print the neighboring particle IDs for a given vertex. By
-		 * default, when no neighbor information is available, the
-		 * routine does nothing.
-		 * \param[in] i the vertex to consider. */
-		/** This is a simple inline function for picking out the index
-		 * of the next edge counterclockwise at the current vertex.
-		 * \param[in] a the index of an edge of the current vertex.
-		 * \param[in] p the number of the vertex.
-		 * \return 0 if a=nu[p]-1, or a+1 otherwise. */
-		inline int cycle_up(int a,int p) {return a==nu[p]-1?0:a+1;}
-		/** This is a simple inline function for picking out the index
-		 * of the next edge clockwise from the current vertex.
-		 * \param[in] a the index of an edge of the current vertex.
-		 * \param[in] p the number of the vertex.
-		 * \return nu[p]-1 if a=0, or a-1 otherwise. */
-		inline int cycle_down(int a,int p) {return a==0?nu[p]-1:a-1;}
-	protected:
-		/** This a one dimensional array that holds the current sizes
-		 * of the memory allocations for them mep array.*/
-		int *mem;
-		/** This is a one dimensional array that holds the current
-		 * number of vertices of order p that are stored in the mep[p]
-		 * array. */
-		int *mec;
-		/** This is a two dimensional array for holding the information
-		 * about the edges of the Voronoi cell. mep[p] is a
-		 * one-dimensional array for holding the edge information about
-		 * all vertices of order p, with each vertex holding 2*p+1
-		 * integers of information. The total number of vertices held
-		 * on mep[p] is stored in mem[p]. If the space runs out, the
-		 * code allocates more using the add_memory() routine. */
-		int **mep;
-		inline void reset_edges();
-		template<class vc_class>
-		void check_memory_for_copy(vc_class &vc,voronoicell_base* vb);
-		void copy(voronoicell_base* vb);
-	private:
-		/** This is the delete stack, used to store the vertices which
-		 * are going to be deleted during the plane cutting procedure.
-		 */
-		int *ds,*stacke;
-		/** This is the auxiliary delete stack, which has size set by
-		 * current_delete2_size. */
-		int *ds2,*stacke2;
-		/** This stores the current memory allocation for the marginal
-		 * cases. */
-		int current_marginal;
-		/** This stores the total number of marginal points which are
-		 * currently in the buffer. */
-		int n_marg;
-		/** This array contains a list of the marginal points, and also
-		 * the outcomes of the marginal tests. */
-		int *marg;
-		/** The x coordinate of the normal vector to the test plane. */
-		double px;
-		/** The y coordinate of the normal vector to the test plane. */
-		double py;
-		/** The z coordinate of the normal vector to the test plane. */
-		double pz;
-		/** The magnitude of the normal vector to the test plane. */
-		double prsq;
-		template<class vc_class>
-		void add_memory(vc_class &vc,int i,int *stackp2);
-		template<class vc_class>
-		void add_memory_vertices(vc_class &vc);
-		template<class vc_class>
-		void add_memory_vorder(vc_class &vc);
-		void add_memory_ds(int *&stackp);
-		void add_memory_ds2(int *&stackp2);
-		template<class vc_class>
-		inline bool collapse_order1(vc_class &vc);
-		template<class vc_class>
-		inline bool collapse_order2(vc_class &vc);
-		template<class vc_class>
-		inline bool delete_connection(vc_class &vc,int j,int k,bool hand);
-		template<class vc_class>
-		inline bool search_for_outside_edge(vc_class &vc,int &up);
-		template<class vc_class>
-		inline void add_to_stack(vc_class &vc,int lp,int *&stackp2);
-		inline bool plane_intersects_track(double x,double y,double z,double rs,double g);
-		inline void normals_search(std::vector<double> &v,int i,int j,int k);
-		inline bool search_edge(int l,int &m,int &k);
-		inline int m_test(int n,double &ans);
-		int check_marginal(int n,double &ans);
-		friend class voronoicell;
-		friend class voronoicell_neighbor;
+        public:
+                /** This holds the current size of the arrays ed and nu, which
+                 * hold the vertex information. If more vertices are created
+                 * than can fit in this array, then it is dynamically extended
+                 * using the add_memory_vertices routine. */
+                int current_vertices;
+                /** This holds the current maximum allowed order of a vertex,
+                 * which sets the size of the mem, mep, and mec arrays. If a
+                 * vertex is created with more vertices than this, the arrays
+                 * are dynamically extended using the add_memory_vorder routine.
+                 */
+                int current_vertex_order;
+                /** This sets the size of the main delete stack. */
+                int current_delete_size;
+                /** This sets the size of the auxiliary delete stack. */
+                int current_delete2_size;
+                /** This sets the total number of vertices in the current cell.
+                 */
+                int p;
+                /** This is the index of particular point in the cell, which is
+                 * used to start the tracing routines for plane intersection
+                 * and cutting. These routines will work starting from any
+                 * point, but it's often most efficient to start from the last
+                 * point considered, since in many cases, the cell construction
+                 * algorithm may consider many planes with similar vectors
+                 * concurrently. */
+                int up;
+                /** This is a two dimensional array that holds information
+                 * about the edge connections of the vertices that make up the
+                 * cell. The two dimensional array is not allocated in the
+                 * usual method. To account for the fact the different vertices
+                 * have different orders, and thus require different amounts of
+                 * storage, the elements of ed[i] point to one-dimensional
+                 * arrays in the mep[] array of different sizes.
+                 *
+                 * More specifically, if vertex i has order m, then ed[i]
+                 * points to a one-dimensional array in mep[m] that has 2*m+1
+                 * entries. The first m elements hold the neighboring edges, so
+                 * that the jth edge of vertex i is held in ed[i][j]. The next
+                 * m elements hold a table of relations which is redundant but
+                 * helps speed up the computation. It satisfies the relation
+                 * ed[ed[i][j]][ed[i][m+j]]=i. The final entry holds a back
+                 * pointer, so that ed[i+2*m]=i. The back pointers are used
+                 * when rearranging the memory. */
+                int **ed;
+                /** This array holds the order of the vertices in the Voronoi
+                 * cell. This array is dynamically allocated, with its current
+                 * size held by current_vertices. */
+                int *nu;
+                /** This in an array with size 3*current_vertices for holding
+                 * the positions of the vertices. */
+                double *pts;
+                voronoicell_base();
+                virtual ~voronoicell_base();
+                void init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax);
+                void init_octahedron_base(double l);
+                void init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3);
+                void translate(double x,double y,double z);
+                double volume();
+                double max_radius_squared();
+                double total_edge_distance();
+                double surface_area();
+                void centroid(double &cx,double &cy,double &cz);
+                int number_of_faces();
+                int number_of_edges();
+                void vertex_orders(std::vector<int> &v);
+                void vertices(std::vector<double> &v);
+                void vertices(double x,double y,double z,std::vector<double> &v);
+                void face_areas(std::vector<double> &v);
+                void face_orders(std::vector<int> &v);
+                void face_freq_table(std::vector<int> &v);
+                void face_vertices(std::vector<int> &v);
+                void face_perimeters(std::vector<double> &v);
+                void normals(std::vector<double> &v);
+                template<class vc_class>
+                bool nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id);
+                bool plane_intersects(double x,double y,double z,double rsq);
+                bool plane_intersects_guess(double x,double y,double z,double rsq);
+                void construct_relations();
+                void check_relations();
+                void check_duplicates();
+                /** Returns a list of IDs of neighboring particles
+                 * corresponding to each face.
+                 * \param[out] v a reference to a vector in which to return the
+                 *               results. If no neighbor information is
+                 *               available, a blank vector is returned. */
+                virtual void neighbors(std::vector<int> &v) {v.clear();}
+                /** This a virtual function that is overridden by a routine to
+                 * print the neighboring particle IDs for a given vertex. By
+                 * default, when no neighbor information is available, the
+                 * routine does nothing.
+                 * \param[in] i the vertex to consider. */
+                /** This is a simple inline function for picking out the index
+                 * of the next edge counterclockwise at the current vertex.
+                 * \param[in] a the index of an edge of the current vertex.
+                 * \param[in] p the number of the vertex.
+                 * \return 0 if a=nu[p]-1, or a+1 otherwise. */
+                inline int cycle_up(int a,int p) {return a==nu[p]-1?0:a+1;}
+                /** This is a simple inline function for picking out the index
+                 * of the next edge clockwise from the current vertex.
+                 * \param[in] a the index of an edge of the current vertex.
+                 * \param[in] p the number of the vertex.
+                 * \return nu[p]-1 if a=0, or a-1 otherwise. */
+                inline int cycle_down(int a,int p) {return a==0?nu[p]-1:a-1;}
+        protected:
+                /** This a one dimensional array that holds the current sizes
+                 * of the memory allocations for them mep array.*/
+                int *mem;
+                /** This is a one dimensional array that holds the current
+                 * number of vertices of order p that are stored in the mep[p]
+                 * array. */
+                int *mec;
+                /** This is a two dimensional array for holding the information
+                 * about the edges of the Voronoi cell. mep[p] is a
+                 * one-dimensional array for holding the edge information about
+                 * all vertices of order p, with each vertex holding 2*p+1
+                 * integers of information. The total number of vertices held
+                 * on mep[p] is stored in mem[p]. If the space runs out, the
+                 * code allocates more using the add_memory() routine. */
+                int **mep;
+                inline void reset_edges();
+                template<class vc_class>
+                void check_memory_for_copy(vc_class &vc,voronoicell_base* vb);
+                void copy(voronoicell_base* vb);
+        private:
+                /** This is the delete stack, used to store the vertices which
+                 * are going to be deleted during the plane cutting procedure.
+                 */
+                int *ds,*stacke;
+                /** This is the auxiliary delete stack, which has size set by
+                 * current_delete2_size. */
+                int *ds2,*stacke2;
+                /** This stores the current memory allocation for the marginal
+                 * cases. */
+                int current_marginal;
+                /** This stores the total number of marginal points which are
+                 * currently in the buffer. */
+                int n_marg;
+                /** This array contains a list of the marginal points, and also
+                 * the outcomes of the marginal tests. */
+                int *marg;
+                /** The x coordinate of the normal vector to the test plane. */
+                double px;
+                /** The y coordinate of the normal vector to the test plane. */
+                double py;
+                /** The z coordinate of the normal vector to the test plane. */
+                double pz;
+                /** The magnitude of the normal vector to the test plane. */
+                double prsq;
+                template<class vc_class>
+                void add_memory(vc_class &vc,int i,int *stackp2);
+                template<class vc_class>
+                void add_memory_vertices(vc_class &vc);
+                template<class vc_class>
+                void add_memory_vorder(vc_class &vc);
+                void add_memory_ds(int *&stackp);
+                void add_memory_ds2(int *&stackp2);
+                template<class vc_class>
+                inline bool collapse_order1(vc_class &vc);
+                template<class vc_class>
+                inline bool collapse_order2(vc_class &vc);
+                template<class vc_class>
+                inline bool delete_connection(vc_class &vc,int j,int k,bool hand);
+                template<class vc_class>
+                inline bool search_for_outside_edge(vc_class &vc,int &up);
+                template<class vc_class>
+                inline void add_to_stack(vc_class &vc,int lp,int *&stackp2);
+                inline bool plane_intersects_track(double x,double y,double z,double rs,double g);
+                inline void normals_search(std::vector<double> &v,int i,int j,int k);
+                inline bool search_edge(int l,int &m,int &k);
+                inline int m_test(int n,double &ans);
+                int check_marginal(int n,double &ans);
+                friend class voronoicell;
+                friend class voronoicell_neighbor;
 };
 
 /** \brief Extension of the voronoicell_base class to represent a Voronoi cell
@@ -260,105 +260,105 @@ class voronoicell_base {
  * It contains additional data structures mne and ne for storing this
  * information. */
 class voronoicell_neighbor : public voronoicell_base {
-	public:
-		using voronoicell_base::nplane;
-		/** This two dimensional array holds the neighbor information
-		 * associated with each vertex. mne[p] is a one dimensional
-		 * array which holds all of the neighbor information for
-		 * vertices of order p. */
-		int **mne;
-		/** This is a two dimensional array that holds the neighbor
-		 * information associated with each vertex. ne[i] points to a
-		 * one-dimensional array in mne[nu[i]]. ne[i][j] holds the
-		 * neighbor information associated with the jth edge of vertex
-		 * i. It is set to the ID number of the plane that made the
-		 * face that is clockwise from the jth edge. */
-		int **ne;
-		voronoicell_neighbor();
-		~voronoicell_neighbor();
-		void operator=(voronoicell_neighbor &c);
-		/** Cuts the Voronoi cell by a particle whose center is at a
-		 * separation of (x,y,z) from the cell center. The value of rsq
-		 * should be initially set to \f$x^2+y^2+z^2\f$.
-		 * \param[in] (x,y,z) the normal vector to the plane.
-		 * \param[in] rsq the distance along this vector of the plane.
-		 * \param[in] p_id the plane ID (for neighbor tracking only).
-		 * \return False if the plane cut deleted the cell entirely,
-		 * true otherwise. */
-		inline bool nplane(double x,double y,double z,double rsq,int p_id) {
-			return nplane(*this,x,y,z,rsq,p_id);
-		}
-		/** This routine calculates the modulus squared of the vector
-		 * before passing it to the main nplane() routine with full
-		 * arguments.
-		 * \param[in] (x,y,z) the vector to cut the cell by.
-		 * \param[in] p_id the plane ID (for neighbor tracking only).
-		 * \return False if the plane cut deleted the cell entirely,
-		 *         true otherwise. */
-		inline bool nplane(double x,double y,double z,int p_id) {
-			double rsq=x*x+y*y+z*z;
-			return nplane(*this,x,y,z,rsq,p_id);
-		}
-		/** This version of the plane routine just makes up the plane
-		 * ID to be zero. It will only be referenced if neighbor
-		 * tracking is enabled.
-		 * \param[in] (x,y,z) the vector to cut the cell by.
-		 * \param[in] rsq the modulus squared of the vector.
-		 * \return False if the plane cut deleted the cell entirely,
-		 *         true otherwise. */
-		inline bool plane(double x,double y,double z,double rsq) {
-			return nplane(*this,x,y,z,rsq,0);
-		}
-		/** Cuts a Voronoi cell using the influence of a particle at
-		 * (x,y,z), first calculating the modulus squared of this
-		 * vector before passing it to the main nplane() routine. Zero
-		 * is supplied as the plane ID, which will be ignored unless
-		 * neighbor tracking is enabled.
-		 * \param[in] (x,y,z) the vector to cut the cell by.
-		 * \return False if the plane cut deleted the cell entirely,
-		 *         true otherwise. */
-		inline bool plane(double x,double y,double z) {
-			double rsq=x*x+y*y+z*z;
-			return nplane(*this,x,y,z,rsq,0);
-		}
-		void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax);
-		void check_facets();
-		virtual void neighbors(std::vector<int> &v);
+        public:
+                using voronoicell_base::nplane;
+                /** This two dimensional array holds the neighbor information
+                 * associated with each vertex. mne[p] is a one dimensional
+                 * array which holds all of the neighbor information for
+                 * vertices of order p. */
+                int **mne;
+                /** This is a two dimensional array that holds the neighbor
+                 * information associated with each vertex. ne[i] points to a
+                 * one-dimensional array in mne[nu[i]]. ne[i][j] holds the
+                 * neighbor information associated with the jth edge of vertex
+                 * i. It is set to the ID number of the plane that made the
+                 * face that is clockwise from the jth edge. */
+                int **ne;
+                voronoicell_neighbor();
+                ~voronoicell_neighbor();
+                void operator=(voronoicell_neighbor &c);
+                /** Cuts the Voronoi cell by a particle whose center is at a
+                 * separation of (x,y,z) from the cell center. The value of rsq
+                 * should be initially set to \f$x^2+y^2+z^2\f$.
+                 * \param[in] (x,y,z) the normal vector to the plane.
+                 * \param[in] rsq the distance along this vector of the plane.
+                 * \param[in] p_id the plane ID (for neighbor tracking only).
+                 * \return False if the plane cut deleted the cell entirely,
+                 * true otherwise. */
+                inline bool nplane(double x,double y,double z,double rsq,int p_id) {
+                        return nplane(*this,x,y,z,rsq,p_id);
+                }
+                /** This routine calculates the modulus squared of the vector
+                 * before passing it to the main nplane() routine with full
+                 * arguments.
+                 * \param[in] (x,y,z) the vector to cut the cell by.
+                 * \param[in] p_id the plane ID (for neighbor tracking only).
+                 * \return False if the plane cut deleted the cell entirely,
+                 *         true otherwise. */
+                inline bool nplane(double x,double y,double z,int p_id) {
+                        double rsq=x*x+y*y+z*z;
+                        return nplane(*this,x,y,z,rsq,p_id);
+                }
+                /** This version of the plane routine just makes up the plane
+                 * ID to be zero. It will only be referenced if neighbor
+                 * tracking is enabled.
+                 * \param[in] (x,y,z) the vector to cut the cell by.
+                 * \param[in] rsq the modulus squared of the vector.
+                 * \return False if the plane cut deleted the cell entirely,
+                 *         true otherwise. */
+                inline bool plane(double x,double y,double z,double rsq) {
+                        return nplane(*this,x,y,z,rsq,0);
+                }
+                /** Cuts a Voronoi cell using the influence of a particle at
+                 * (x,y,z), first calculating the modulus squared of this
+                 * vector before passing it to the main nplane() routine. Zero
+                 * is supplied as the plane ID, which will be ignored unless
+                 * neighbor tracking is enabled.
+                 * \param[in] (x,y,z) the vector to cut the cell by.
+                 * \return False if the plane cut deleted the cell entirely,
+                 *         true otherwise. */
+                inline bool plane(double x,double y,double z) {
+                        double rsq=x*x+y*y+z*z;
+                        return nplane(*this,x,y,z,rsq,0);
+                }
+                void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax);
+                void check_facets();
+                virtual void neighbors(std::vector<int> &v);
 
-	private:
-		int *paux1;
-		int *paux2;
-		inline void n_allocate(int i,int m) {mne[i]=new int[m*i];}
-		inline void n_add_memory_vertices(int i) {
-			int **pp=new int*[i];
-			for(int j=0;j<current_vertices;j++) pp[j]=ne[j];
-			delete [] ne;ne=pp;
-		}
-		inline void n_add_memory_vorder(int i) {
-			int **p2=new int*[i];
-			for(int j=0;j<current_vertex_order;j++) p2[j]=mne[j];
-			delete [] mne;mne=p2;
-		}
-		inline void n_set_pointer(int p,int n) {
-			ne[p]=mne[n]+n*mec[n];
-		}
-		inline void n_copy(int a,int b,int c,int d) {ne[a][b]=ne[c][d];}
-		inline void n_set(int a,int b,int c) {ne[a][b]=c;}
-		inline void n_set_aux1(int k) {paux1=mne[k]+k*mec[k];}
-		inline void n_copy_aux1(int a,int b) {paux1[b]=ne[a][b];}
-		inline void n_copy_aux1_shift(int a,int b) {paux1[b]=ne[a][b+1];}
-		inline void n_set_aux2_copy(int a,int b) {
-			paux2=mne[b]+b*mec[b];
-			for(int i=0;i<b;i++) ne[a][i]=paux2[i];
-		}
-		inline void n_copy_pointer(int a,int b) {ne[a]=ne[b];}
-		inline void n_set_to_aux1(int j) {ne[j]=paux1;}
-		inline void n_set_to_aux2(int j) {ne[j]=paux2;}
-		inline void n_allocate_aux1(int i) {paux1=new int[i*mem[i]];}
-		inline void n_switch_to_aux1(int i) {delete [] mne[i];mne[i]=paux1;}
-		inline void n_copy_to_aux1(int i,int m) {paux1[m]=mne[i][m];}
-		inline void n_set_to_aux1_offset(int k,int m) {ne[k]=paux1+m;}
-		friend class voronoicell_base;
+        private:
+                int *paux1;
+                int *paux2;
+                inline void n_allocate(int i,int m) {mne[i]=new int[m*i];}
+                inline void n_add_memory_vertices(int i) {
+                        int **pp=new int*[i];
+                        for(int j=0;j<current_vertices;j++) pp[j]=ne[j];
+                        delete [] ne;ne=pp;
+                }
+                inline void n_add_memory_vorder(int i) {
+                        int **p2=new int*[i];
+                        for(int j=0;j<current_vertex_order;j++) p2[j]=mne[j];
+                        delete [] mne;mne=p2;
+                }
+                inline void n_set_pointer(int p,int n) {
+                        ne[p]=mne[n]+n*mec[n];
+                }
+                inline void n_copy(int a,int b,int c,int d) {ne[a][b]=ne[c][d];}
+                inline void n_set(int a,int b,int c) {ne[a][b]=c;}
+                inline void n_set_aux1(int k) {paux1=mne[k]+k*mec[k];}
+                inline void n_copy_aux1(int a,int b) {paux1[b]=ne[a][b];}
+                inline void n_copy_aux1_shift(int a,int b) {paux1[b]=ne[a][b+1];}
+                inline void n_set_aux2_copy(int a,int b) {
+                        paux2=mne[b]+b*mec[b];
+                        for(int i=0;i<b;i++) ne[a][i]=paux2[i];
+                }
+                inline void n_copy_pointer(int a,int b) {ne[a]=ne[b];}
+                inline void n_set_to_aux1(int j) {ne[j]=paux1;}
+                inline void n_set_to_aux2(int j) {ne[j]=paux2;}
+                inline void n_allocate_aux1(int i) {paux1=new int[i*mem[i]];}
+                inline void n_switch_to_aux1(int i) {delete [] mne[i];mne[i]=paux1;}
+                inline void n_copy_to_aux1(int i,int m) {paux1[m]=mne[i][m];}
+                inline void n_set_to_aux1_offset(int k,int m) {ne[k]=paux1+m;}
+                friend class voronoicell_base;
 };
 
 }

From 3a34c6f17a7ad94e3fe0a2db8494720df1fb1e68 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Feb 2019 13:42:38 -0500
Subject: [PATCH 331/405] use c++ style include files throughout

---
 src/USER-PTM/ptm_canonical_coloured.cpp      | 2 +-
 src/USER-PTM/ptm_convex_hull_incremental.cpp | 2 +-
 src/USER-PTM/ptm_graph_tools.cpp             | 2 +-
 src/USER-PTM/ptm_index.cpp                   | 2 +-
 src/USER-PTM/ptm_initialize_data.cpp         | 2 +-
 src/USER-PTM/ptm_polar.cpp                   | 2 +-
 src/USER-PTM/ptm_quat.cpp                    | 2 +-
 src/USER-PTM/ptm_structure_matcher.cpp       | 2 +-
 8 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/USER-PTM/ptm_canonical_coloured.cpp b/src/USER-PTM/ptm_canonical_coloured.cpp
index 4c794bd9ca..86c3f90b3b 100644
--- a/src/USER-PTM/ptm_canonical_coloured.cpp
+++ b/src/USER-PTM/ptm_canonical_coloured.cpp
@@ -7,7 +7,7 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
-#include <string.h>
+#include <cstring>
 #include <climits>
 #include <algorithm>
 #include "ptm_graph_tools.h"
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp
index fb0c95201b..45643ec515 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.cpp
+++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp
@@ -9,7 +9,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include <cmath>
 #include <cfloat>
-#include <string.h>
+#include <cstring>
 #include <cassert>
 #include <algorithm>
 #include "ptm_convex_hull_incremental.h"
diff --git a/src/USER-PTM/ptm_graph_tools.cpp b/src/USER-PTM/ptm_graph_tools.cpp
index 0944b6992c..a2dbd1719f 100644
--- a/src/USER-PTM/ptm_graph_tools.cpp
+++ b/src/USER-PTM/ptm_graph_tools.cpp
@@ -7,7 +7,7 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
-#include <string.h>
+#include <cstring>
 #include <algorithm>
 #include "ptm_graph_tools.h"
 #include "ptm_constants.h"
diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp
index 26ccd6a32f..3068e7a7f6 100644
--- a/src/USER-PTM/ptm_index.cpp
+++ b/src/USER-PTM/ptm_index.cpp
@@ -25,7 +25,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
-#include <string.h>
+#include <cstring>
 
 static double calculate_interatomic_distance(int type, double scale) {
         assert(type >= 1 && type <= 8);
diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp
index 49fbb8a0fe..49dc6f2323 100644
--- a/src/USER-PTM/ptm_initialize_data.cpp
+++ b/src/USER-PTM/ptm_initialize_data.cpp
@@ -9,7 +9,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include <cstdio>
 #include <cstdlib>
-#include <string.h>
+#include <cstring>
 #include <cmath>
 #include <cfloat>
 #include <cassert>
diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp
index f80224f84c..7a2695b504 100644
--- a/src/USER-PTM/ptm_polar.cpp
+++ b/src/USER-PTM/ptm_polar.cpp
@@ -87,7 +87,7 @@
 
 #include <cmath>
 #include <algorithm>
-#include <string.h>
+#include <cstring>
 #include "ptm_quat.h"
 
 
diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp
index 1fcdf7e0a1..4a93499b3a 100644
--- a/src/USER-PTM/ptm_quat.cpp
+++ b/src/USER-PTM/ptm_quat.cpp
@@ -7,7 +7,7 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
-#include <string.h>
+#include <cstring>
 #include <cmath>
 #include <cfloat>
 #include <algorithm>
diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp
index 63bcfade67..d50676a3c1 100644
--- a/src/USER-PTM/ptm_structure_matcher.cpp
+++ b/src/USER-PTM/ptm_structure_matcher.cpp
@@ -9,7 +9,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include <cstdio>
 #include <cstdlib>
-#include <string.h>
+#include <cstring>
 #include <cmath>
 #include <cfloat>
 #include <cassert>

From d5fd423496c4d18c7710f37fd5684ed17b102f9b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Feb 2019 13:52:40 -0500
Subject: [PATCH 332/405] silence compiler warnings

---
 src/USER-PTM/compute_ptm_atom.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index 270f6f0079..7460d7c2f0 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -154,7 +154,7 @@ void ComputePTMAtom::init() {
 
 /* ---------------------------------------------------------------------- */
 
-void ComputePTMAtom::init_list(int id, NeighList *ptr) { list = ptr; }
+void ComputePTMAtom::init_list(int /* id */, NeighList *ptr) { list = ptr; }
 
 /* ---------------------------------------------------------------------- */
 
@@ -266,7 +266,6 @@ void ComputePTMAtom::compute_peratom() {
 
   double **x = atom->x;
   int *mask = atom->mask;
-  int nlocal = atom->nlocal;
   ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal};
 
   for (int ii = 0; ii < inum; ii++) {

From 318dd347379085ed6ce38c89f5af57cb03338727 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 15:00:04 -0500
Subject: [PATCH 333/405] correct cut-n-paste error

---
 src/atom_vec_body.cpp      | 2 +-
 src/atom_vec_ellipsoid.cpp | 2 +-
 src/atom_vec_line.cpp      | 2 +-
 src/atom_vec_tri.cpp       | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 5a277627ee..893a4c7dc4 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -1286,7 +1286,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
   body[nlocal] = atoi(values[2]);
   if (body[nlocal] == 0) body[nlocal] = -1;
   else if (body[nlocal] == 1) body[nlocal] = 0;
-  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+  else error->one(FLERR,"Invalid bodyflag in Atoms section of data file");
 
   rmass[nlocal] = atof(values[3]);
   if (rmass[nlocal] <= 0.0)
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index c569f89a09..2bf3f683d0 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -1148,7 +1148,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
   ellipsoid[nlocal] = atoi(values[2]);
   if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
   else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
-  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+  else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file");
 
   rmass[nlocal] = atof(values[3]);
   if (rmass[nlocal] <= 0.0)
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 9babfe3735..020b622c93 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -1044,7 +1044,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
   line[nlocal] = atoi(values[3]);
   if (line[nlocal] == 0) line[nlocal] = -1;
   else if (line[nlocal] == 1) line[nlocal] = 0;
-  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+  else error->one(FLERR,"Invalid lineflag in Atoms section of data file");
 
   rmass[nlocal] = atof(values[4]);
   if (rmass[nlocal] <= 0.0)
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 2c31b95cfe..8fbe0a92dc 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -1443,7 +1443,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
   tri[nlocal] = atoi(values[3]);
   if (tri[nlocal] == 0) tri[nlocal] = -1;
   else if (tri[nlocal] == 1) tri[nlocal] = 0;
-  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+  else error->one(FLERR,"Invalid triflag in Atoms section of data file");
 
   rmass[nlocal] = atof(values[4]);
   if (rmass[nlocal] <= 0.0)

From 09de4fb9536d21939a952c23b734aaa344c17f10 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 15:01:13 -0500
Subject: [PATCH 334/405] add support for checking consistency of atom bonus
 data

---
 src/atom.cpp | 40 ++++++++++++++++++++++++++++++++++++++++
 src/atom.h   |  6 ++++++
 2 files changed, 46 insertions(+)

diff --git a/src/atom.cpp b/src/atom.cpp
index be4d12d52e..a149268767 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -58,6 +58,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   natoms = 0;
   nlocal = nghost = nmax = 0;
   ntypes = 0;
+  nellipsoids = nlines = ntris = nbodies = 0;
   nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
   nbonds = nangles = ndihedrals = nimpropers = 0;
 
@@ -738,6 +739,45 @@ int Atom::tag_consecutive()
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   check that bonus data settings are valid
+   error if number of atoms with ellipsoid/line/tri/body flags
+   are consistent with global setting.
+------------------------------------------------------------------------- */
+
+void Atom::bonus_check()
+{
+  bigint local_ellipsoids = 0, local_lines = 0, local_tris = 0;
+  bigint local_bodies = 0, num_global;
+
+  for (int i = 0; i < nlocal; ++i) {
+    if (ellipsoid && (ellipsoid[i] >=0)) ++local_ellipsoids;
+    if (line && (line[i] >=0)) ++local_lines;
+    if (tri && (tri[i] >=0)) ++local_tris;
+    if (body && (body[i] >=0)) ++local_bodies;
+  }
+
+  MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nellipsoids != num_global)
+    error->all(FLERR,"Inconsistent 'ellipsoids' header value and number of "
+               "atoms with enabled ellipsoid flags");
+
+  MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nlines != num_global)
+    error->all(FLERR,"Inconsistent 'lines' header value and number of "
+               "atoms with enabled line flags");
+
+  MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (ntris != num_global)
+    error->all(FLERR,"Inconsistent 'tris' header value and number of "
+               "atoms with enabled tri flags");
+
+  MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nbodies != num_global)
+    error->all(FLERR,"Inconsistent 'bodies' header value and number of "
+               "atoms with enabled body flags");
+}
+
 /* ----------------------------------------------------------------------
    count and return words in a single line
    make copy of line before using strtok so as not to change line
diff --git a/src/atom.h b/src/atom.h
index 324ad0f2d2..b2a657cf1a 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -34,6 +34,10 @@ class Atom : protected Pointers {
   int tag_enable;               // 0/1 if atom ID tags are defined
   int molecular;                // 0 = atomic, 1 = standard molecular system,
                                 // 2 = molecule template system
+  bigint nellipsoids;           // number of ellipsoids
+  bigint nlines;                // number of lines
+  bigint ntris;                 // number of triangles
+  bigint nbodies;               // number of bodies
 
   bigint nbonds,nangles,ndihedrals,nimpropers;
   int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
@@ -233,6 +237,8 @@ class Atom : protected Pointers {
   void tag_extend();
   int tag_consecutive();
 
+  void bonus_check();
+
   int parse_data(const char *);
   int count_words(const char *);
   int count_words(const char *, char *);

From d89084841285547b3be999c297124bcf85c460c2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 15:03:59 -0500
Subject: [PATCH 335/405] add a check for consistent bonus data

---
 src/read_data.cpp | 22 +++++++++++++++++++++-
 1 file changed, 21 insertions(+), 1 deletion(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index a640368fb0..2f4484010b 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -396,7 +396,8 @@ void ReadData::command(int narg, char **arg)
 
   // values in this data file
 
-  natoms = ntypes = 0;
+  natoms = 0;
+  ntypes = 0;
   nbonds = nangles = ndihedrals = nimpropers = 0;
   nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
 
@@ -993,18 +994,29 @@ void ReadData::header(int firstpass)
       if (!avec_ellipsoid)
         error->all(FLERR,"No ellipsoids allowed with this atom style");
       sscanf(line,BIGINT_FORMAT,&nellipsoids);
+      if (addflag == NONE) atom->nellipsoids = nellipsoids;
+      else if (firstpass) atom->nellipsoids += nellipsoids;
+
     } else if (strstr(line,"lines")) {
       if (!avec_line)
         error->all(FLERR,"No lines allowed with this atom style");
       sscanf(line,BIGINT_FORMAT,&nlines);
+      if (addflag == NONE) atom->nlines = nlines;
+      else if (firstpass) atom->nlines += nlines;
+
     } else if (strstr(line,"triangles")) {
       if (!avec_tri)
         error->all(FLERR,"No triangles allowed with this atom style");
       sscanf(line,BIGINT_FORMAT,&ntris);
+      if (addflag == NONE) atom->ntris = ntris;
+      else if (firstpass) atom->ntris += ntris;
+
     } else if (strstr(line,"bodies")) {
       if (!avec_body)
         error->all(FLERR,"No bodies allowed with this atom style");
       sscanf(line,BIGINT_FORMAT,&nbodies);
+      if (addflag == NONE) atom->nbodies = nbodies;
+      else if (firstpass) atom->nbodies += nbodies;
 
     } else if (strstr(line,"bonds")) {
       sscanf(line,BIGINT_FORMAT,&nbonds);
@@ -1084,6 +1096,10 @@ void ReadData::header(int firstpass)
   // error check on total system size
 
   if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
+      atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
+      atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
+      atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
+      atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
       atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
       atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
       atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
@@ -1174,6 +1190,10 @@ void ReadData::atoms()
 
   atom->tag_check();
 
+  // check that bonus data has been reserved as needed
+
+  atom->bonus_check();
+
   // create global mapping of atoms
 
   if (atom->map_style) {

From 7d0c0bc9849ec95d3cd7fdfa3fc3c170010bfee5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 17:14:01 -0500
Subject: [PATCH 336/405] make nlocal_bonus accessible

---
 src/atom_vec_body.h      | 4 +++-
 src/atom_vec_ellipsoid.h | 4 +++-
 src/atom_vec_line.h      | 4 +++-
 src/atom_vec_tri.h       | 4 +++-
 4 files changed, 12 insertions(+), 4 deletions(-)

diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 3244b0f64d..7cc052b6c5 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -92,6 +92,8 @@ class AtomVecBody : public AtomVec {
   double radius_body(int, int, int *, double *);
   void set_quat(int, double *);
 
+  int nlocal_bonus;
+
  private:
   tagint *tag;
   int *type,*mask;
@@ -102,7 +104,7 @@ class AtomVecBody : public AtomVec {
   double **angmom,**torque;
   int *body;
 
-  int nlocal_bonus,nghost_bonus,nmax_bonus;
+  int nghost_bonus,nmax_bonus;
   int intdoubleratio;       // sizeof(double) / sizeof(int)
 
   MyPoolChunk<int> *icp;
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 6beb68b176..d71859624e 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -83,6 +83,8 @@ class AtomVecEllipsoid : public AtomVec {
 
   void set_shape(int, double, double, double);
 
+  int nlocal_bonus;
+
  private:
   tagint *tag;
   int *type,*mask;
@@ -92,7 +94,7 @@ class AtomVecEllipsoid : public AtomVec {
   double **angmom,**torque;
   int *ellipsoid;
 
-  int nlocal_bonus,nghost_bonus,nmax_bonus;
+  int nghost_bonus,nmax_bonus;
 
   void grow_bonus();
   void copy_bonus(int, int);
diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h
index 7f07532fa4..6c8701cfc2 100644
--- a/src/atom_vec_line.h
+++ b/src/atom_vec_line.h
@@ -83,6 +83,8 @@ class AtomVecLine : public AtomVec {
 
   void set_length(int, double);
 
+  int nlocal_bonus;
+
  private:
   tagint *tag;
   int *type,*mask;
@@ -93,7 +95,7 @@ class AtomVecLine : public AtomVec {
   double **omega,**torque;
   int *line;
 
-  int nlocal_bonus,nghost_bonus,nmax_bonus;
+  int nghost_bonus,nmax_bonus;
 
   void grow_bonus();
   void copy_bonus(int, int);
diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h
index 390efc7c10..81b4c1ada9 100644
--- a/src/atom_vec_tri.h
+++ b/src/atom_vec_tri.h
@@ -85,6 +85,8 @@ class AtomVecTri : public AtomVec {
 
   void set_equilateral(int, double);
 
+  int nlocal_bonus;
+
  private:
   tagint *tag;
   int *type,*mask;
@@ -95,7 +97,7 @@ class AtomVecTri : public AtomVec {
   double **omega,**angmom,**torque;
   int *tri;
 
-  int nlocal_bonus,nghost_bonus,nmax_bonus;
+  int nghost_bonus,nmax_bonus;
 
   void grow_bonus();
   void copy_bonus(int, int);

From 07c1942b1396fe965552aba0cc81e603e500cc7c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 17:14:45 -0500
Subject: [PATCH 337/405] update global bonus data counters after deleting
 atoms

---
 src/delete_atoms.cpp | 36 ++++++++++++++++++++++++++++++++++--
 1 file changed, 34 insertions(+), 2 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index ec713b8b84..9259ca4f4b 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -16,6 +16,10 @@
 #include "delete_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
+#include "atom_vec_ellipsoid.h"
+#include "atom_vec_line.h"
+#include "atom_vec_tri.h"
+#include "atom_vec_body.h"
 #include "molecule.h"
 #include "comm.h"
 #include "domain.h"
@@ -121,11 +125,39 @@ void DeleteAtoms::command(int narg, char **arg)
   }
 
   // reset atom->natoms and also topology counts
-  // reset atom->map if it exists
-  // set nghost to 0 so old ghosts of deleted atoms won't be mapped
 
   bigint nblocal = atom->nlocal;
   MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+  // reset bonus data counts
+
+  AtomVecEllipsoid *avec_ellipsoid =
+    (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
+  AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
+  AtomVecBody *avec_body = (AtomVecBody *) atom->style_match("body");
+  bigint nlocal_bonus;
+
+  if (atom->nellipsoids > 0) {
+    nlocal_bonus = avec_ellipsoid->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  }
+  if (atom->nlines > 0) {
+    nlocal_bonus = avec_line->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  }
+  if (atom->ntris > 0) {
+    nlocal_bonus = avec_tri->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  }
+  if (atom->nbodies > 0) {
+    nlocal_bonus = avec_body->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->nbodies,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  }
+
+  // reset atom->map if it exists
+  // set nghost to 0 so old ghosts of deleted atoms won't be mapped
+
   if (atom->map_style) {
     atom->nghost = 0;
     atom->map_init();

From 7b47c82452d8de1629f51b830e2df71981c390ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 18:50:35 -0500
Subject: [PATCH 338/405] update global bonus data counters

---
 src/set.cpp | 15 +++++++++++++++
 1 file changed, 15 insertions(+)

diff --git a/src/set.cpp b/src/set.cpp
index 34b86ea328..00b2d8a9b0 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -964,6 +964,21 @@ void Set::set(int keyword)
     count++;
   }
 
+  // update bonus data numbers
+  if (keyword == SHAPE) {
+    bigint nlocal_bonus = avec_ellipsoid->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,
+                  MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+  if (keyword == LENGTH) {
+    bigint nlocal_bonus = avec_line->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+  if (keyword == TRI) {
+    bigint nlocal_bonus = avec_tri->nlocal_bonus;
+    MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
   // clear up per-atom memory if allocated
 
   memory->destroy(vec1);

From a0450fbd2b411916aea033617ba275f31ea2ec26 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Feb 2019 18:51:15 -0500
Subject: [PATCH 339/405] fix copy-n-modify error

---
 src/delete_atoms.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 9259ca4f4b..41df167f07 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -140,19 +140,19 @@ void DeleteAtoms::command(int narg, char **arg)
 
   if (atom->nellipsoids > 0) {
     nlocal_bonus = avec_ellipsoid->nlocal_bonus;
-    MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,MPI_LMP_BIGINT,MPI_MIN,world);
+    MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
   if (atom->nlines > 0) {
     nlocal_bonus = avec_line->nlocal_bonus;
-    MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_MIN,world);
+    MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
   if (atom->ntris > 0) {
     nlocal_bonus = avec_tri->nlocal_bonus;
-    MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_MIN,world);
+    MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
   if (atom->nbodies > 0) {
     nlocal_bonus = avec_body->nlocal_bonus;
-    MPI_Allreduce(&nlocal_bonus,&atom->nbodies,1,MPI_LMP_BIGINT,MPI_MIN,world);
+    MPI_Allreduce(&nlocal_bonus,&atom->nbodies,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
 
   // reset atom->map if it exists

From f25b06fab0d999b43483159189fb1f9a2200f398 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 17 Feb 2019 20:53:21 -0500
Subject: [PATCH 340/405] Fixes part of issue #1278

Moving a style header or touching it will now trigger a reconfiguration before
building, which triggers style files to be regenerated.
---
 cmake/Modules/StyleHeaderUtils.cmake | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake
index a89d098dd0..a7b23b4cf1 100644
--- a/cmake/Modules/StyleHeaderUtils.cmake
+++ b/cmake/Modules/StyleHeaderUtils.cmake
@@ -50,6 +50,7 @@ function(CreateStyleHeader path filename)
         list(REMOVE_AT ARGV 0 1)
         set(header_list)
         foreach(FNAME ${ARGV})
+            set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}")
             get_filename_component(FNAME ${FNAME} NAME)
             list(APPEND header_list ${FNAME})
         endforeach()
@@ -61,6 +62,7 @@ function(CreateStyleHeader path filename)
     message(STATUS "Generating ${filename}...")
     file(WRITE "${path}/${filename}.tmp" "${temp}" )
     execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}")
+    set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}")
 endfunction(CreateStyleHeader)
 
 function(GenerateStyleHeader path property style)

From f0a410aa963dee4914d06377d16f8641aa5036cd Mon Sep 17 00:00:00 2001
From: pmla <pete.mahler.larsen@gmail.com>
Date: Sun, 17 Feb 2019 23:17:37 -0500
Subject: [PATCH 341/405] replaced manual allocation with std::vector

---
 src/USER-PTM/compute_ptm_atom.cpp | 15 ++++++---------
 1 file changed, 6 insertions(+), 9 deletions(-)

diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index 7460d7c2f0..41e6540b97 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -20,6 +20,7 @@ under
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
+#include <vector>
 
 #include "atom.h"
 #include "comm.h"
@@ -174,7 +175,6 @@ typedef struct {
   double d;
 } ptmnbr_t;
 
-
 static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) {
   return a.d < b.d;
 }
@@ -197,9 +197,8 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
     jnum = data->numneigh[central_index];
   }
 
-  ptmnbr_t *nbr_order = new ptmnbr_t[jnum];
+  std::vector<ptmnbr_t> nbr_order;
 
-  int count = 0;
   for (int jj = 0; jj < jnum; jj++) {
     int j = jlist[jj];
     j &= NEIGHMASK;
@@ -211,13 +210,12 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
     double dz = pos[2] - x[j][2];
     double rsq = dx * dx + dy * dy + dz * dz;
 
-    nbr_order[count].index = j;
-    nbr_order[count].d = rsq;
-    count++;
+    ptmnbr_t nbr = {j, rsq};
+    nbr_order.push_back(nbr);
   }
 
-  std::sort(nbr_order, nbr_order + count, &sorthelper_compare);
-  int num_nbrs = std::min(num - 1, count);
+  std::sort(nbr_order.begin(), nbr_order.end(), &sorthelper_compare);
+  int num_nbrs = std::min(num - 1, (int)nbr_order.size());
 
   nbr_pos[0][0] = nbr_pos[0][1] = nbr_pos[0][2] = 0;
   nbr_indices[0] = atom_index;
@@ -233,7 +231,6 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
     numbers[jj + 1] = 0;
   }
 
-  delete[] nbr_order;
   return num_nbrs + 1;
 }
 

From 8db88b1c02a6b9e26e2eafad986707efb06ab85a Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Thu, 24 Jan 2019 13:48:08 -0500
Subject: [PATCH 342/405] Added initial untested ADIOS 2.x code with cmake
 building problems

---
 cmake/CMakeLists.txt                 |  48 +++-
 runconf                              |  22 ++
 src/USER-ADIOS/Install.sh            |  89 +++++++
 src/USER-ADIOS/README                |  16 ++
 src/USER-ADIOS/dump_atom_adios.cpp   | 314 ++++++++++++++++++++++++
 src/USER-ADIOS/dump_atom_adios.h     |  70 ++++++
 src/USER-ADIOS/dump_custom_adios.cpp | 354 +++++++++++++++++++++++++++
 src/USER-ADIOS/dump_custom_adios.h   |  94 +++++++
 8 files changed, 1005 insertions(+), 2 deletions(-)
 create mode 100644 runconf
 create mode 100644 src/USER-ADIOS/Install.sh
 create mode 100644 src/USER-ADIOS/README
 create mode 100644 src/USER-ADIOS/dump_atom_adios.cpp
 create mode 100644 src/USER-ADIOS/dump_atom_adios.h
 create mode 100644 src/USER-ADIOS/dump_custom_adios.cpp
 create mode 100644 src/USER-ADIOS/dump_custom_adios.h

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 9ad64a59ed..5010643fd8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -2,7 +2,22 @@
 # CMake build system
 # This file is part of LAMMPS
 # Created by Christoph Junghans and Richard Berger
-cmake_minimum_required(VERSION 2.8.12)
+if(PKG_USER-ADIOS)
+  message(STATUS "Force newer standards because using ADIOS")
+  cmake_minimum_required(VERSION 3.6)
+  # Force C++11 and C99
+  set(CMAKE_CXX_STANDARD 11)
+  set(CMAKE_CXX_STANDARD_REQUIRED True)
+  # Use meta-compile features if available, otherwise use specific language
+  # features
+#  if(NOT (CMAKE_VERSION VERSION_LESS 3.9))
+#    set(ADIOS2_CXX11_FEATURES cxx_std_11)
+#  else()
+#    set(ADIOS2_CXX11_FEATURES cxx_auto_type cxx_nullptr)
+#  endif()
+else()
+  cmake_minimum_required(VERSION 2.8.12)
+endif()
 
 project(lammps CXX)
 set(SOVERSION 0)
@@ -178,7 +193,7 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
   USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF
   USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS
   USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
-  USER-QUIP USER-QMMM USER-YAFF)
+  USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
 set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
 set(OTHER_PACKAGES CORESHELL QEQ)
 foreach(PKG ${DEFAULT_PACKAGES})
@@ -613,6 +628,7 @@ if(PKG_USER-NETCDF)
   add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
 endif()
 
+
 if(PKG_USER-SMD)
   option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
   if(DOWNLOAD_EIGEN3)
@@ -1354,6 +1370,34 @@ if(BUILD_EXE)
   endif()
 endif()
 
+#if(PKG_USER-ADIOS)
+#  cmake_minimum_required(VERSION 3.6)
+#  enable_language(C)
+#
+#  find_package(ADIOS2 REQUIRED)
+##  find_package(MPI REQUIRED)
+#  include_directories(${ADIOS2_INCLUDE_DIRS})
+##  include_directories(/opt/adios2/include)
+##  list(APPEND LAMMPS_LINK_LIBS ${ADIOS2_LIBRARIES})
+#  list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
+#  if(BUILD_LIB)
+##    target_link_libraries(lammps adios2::adios2 MPI::MPI_C)
+##    #target_include_directories(lammps PRIVATE ${ADIOS_INCLUDE_DIRS})
+#  elseif(BUILD_EXE)
+##    target_link_libraries(lmp adios2::adios2 MPI::MPI_C)
+#  endif()
+#endif(PKG_USER-ADIOS)
+
+if(PKG_USER-ADIOS)
+  enable_language(C)
+  find_package(ADIOS2 REQUIRED)
+  if(BUILD_LIB)
+    target_link_libraries(lammps adios2::adios2)
+  elseif(BUILD_EXE)
+    target_link_libraries(lmp adios2::adios2)
+  endif()
+endif()
+
 ###############################################################################
 # Build documentation
 ###############################################################################
diff --git a/runconf b/runconf
new file mode 100644
index 0000000000..bb313981c5
--- /dev/null
+++ b/runconf
@@ -0,0 +1,22 @@
+
+# -D LAMMPS_SIZES=value   # smallbig (default) or bigbig or smallsmall
+
+export HDF5_ROOT=/opt/hdf5-serial
+export ADIOS2_DIR=/opt/adios2
+
+cmake -D CMAKE_INSTALL_PREFIX=/opt/lammps \
+      -D CMAKE_BUILD_TYPE=Debug \
+      -D BUILD_MPI=yes \
+      -D LAMMPS_MACHINE=adiosvm \
+      -D BUILD_EXE=yes \
+      -D BUILD_LIB=no \
+      -D BUILD_SHARED_LIBS=no \
+      -D BUILD_DOC=no \
+      -D LAMMPS_SIZES=smallbig \
+      -D PKG_USER-H5MD=yes \
+      -D PKG_USER-ADIOS=yes \
+      ../cmake
+
+
+
+
diff --git a/src/USER-ADIOS/Install.sh b/src/USER-ADIOS/Install.sh
new file mode 100644
index 0000000000..cae755406b
--- /dev/null
+++ b/src/USER-ADIOS/Install.sh
@@ -0,0 +1,89 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+for file in *.cpp *.h; do
+  action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+#  if (test -z "$ADIOS_DIR") then
+#    if command -v adios_config; then 
+#        ADIOS_DIR=`adios_config -d`
+#    else
+#      echo "ERROR: ADIOS_DIR environment variable needs to point to ADIOS" \
+#           " installation directory or adios_config should be in PATH"
+#    fi
+#  fi
+#  ADIOS_INC=-I${ADIOS_DIR}/include
+#  ADIOS_LIB=`${ADIOS_DIR}/bin/adios_config -l`
+#  
+#  echo "adios_SYSINC=${ADIOS_INC}
+#adios_SYSLIB=${ADIOS_LIB}
+#adios_SYSPATH=${ADIOS_DIR}
+#" > ../Makefile.adios 
+
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/-DLMP_ADIOS //g' ../Makefile.package
+    sed -i -e '/^adios_SYS.*$/d' ../Makefile.package
+#    sed -i -e '4 i \
+#adios_SYSINC='"${ADIOS_INC}"'
+#' ../Makefile.package
+#    sed -i -e '5 i \
+#adios_SYSLIB='"${ADIOS_LIB}"'
+#' ../Makefile.package
+#    sed -i -e '6 i \
+#adios_SYSPATH='"${ADIOS_DIR}"'
+#' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_ADIOS |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(adios_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(adios_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(adios_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*adios.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/adios\/Makefile.lammps
+' ../Makefile.package.settings
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/-DLMP_ADIOS //g' ../Makefile.package
+    sed -i -e '/^adios_SYS.*$/d' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*adios.*$/d' ../Makefile.package.settings
+  fi
+
+fi
diff --git a/src/USER-ADIOS/README b/src/USER-ADIOS/README
new file mode 100644
index 0000000000..49717a741f
--- /dev/null
+++ b/src/USER-ADIOS/README
@@ -0,0 +1,16 @@
+This package provides the adios dump and restart styles.
+
+See the doc page for the "dump adios" and "restart adios" commands. 
+These styles require having ADIOS 2.x itself installed on your system.
+
+Configure LAMMPS with CMake 
+ a. set the environment variable 
+        ADIOS2_DIR 
+    to the ADIOS 2.x installation path
+ b. use the cmake option 
+       -D PKG_USER-ADIOS=yes 
+
+The person who created this package is Norbert Podhorszki (Oak Ridge National Laboratory); 
+If you need help, please submit a ticket at the OLCF ticket user support mentioning his name in the ticket.
+https://www.olcf.ornl.gov/support/submit-ticket
+
diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp
new file mode 100644
index 0000000000..b6ace357ac
--- /dev/null
+++ b/src/USER-ADIOS/dump_atom_adios.cpp
@@ -0,0 +1,314 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Norbert Podhorszki (ORNL)
+------------------------------------------------------------------------- */
+
+#include <string.h>
+#include "dump_atom_adios.h"
+#include "domain.h"
+#include "atom.h"
+#include "update.h"
+#include "group.h"
+#include "memory.h"
+#include "universe.h"
+#include "error.h"
+
+
+using namespace LAMMPS_NS;
+
+#define MAX_TEXT_HEADER_SIZE 4096
+#define DUMP_BUF_CHUNK_SIZE 16384
+#define DUMP_BUF_INCREMENT_SIZE 4096
+
+/* ---------------------------------------------------------------------- */
+
+DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg) :
+  DumpAtom(lmp, narg, arg)
+{
+    ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+    groupSize = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DumpAtomADIOS::~DumpAtomADIOS()
+{
+    if (fh)
+    {
+        fh.Close();
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpAtomADIOS::openfile()
+{
+    if (multifile) {
+        // if one file per timestep, replace '*' with current timestep
+        char *filestar = strdup(filename);
+        char *filecurrent = new char[strlen(filestar) + 16];
+        char *ptr = strchr(filestar,'*');
+        *ptr = '\0';
+        if (padflag == 0)
+            sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
+                    filestar,update->ntimestep,ptr+1);
+        else {
+            char bif[8],pad[16];
+            strcpy(bif,BIGINT_FORMAT);
+            sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
+            sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+        }
+        fh = io.Open(filecurrent, adios2::Mode::Write, world);
+        if (!fh) {
+            char str[128];
+            sprintf(str,"Cannot open dump file %s",filecurrent);
+            error->one(FLERR,str);
+        }
+        free(filestar);
+        delete [] filecurrent;
+    }
+    else
+    {
+        if (!singlefile_opened)
+        {
+            fh = io.Open(filename, adios2::Mode::Write, world);
+            if (!fh) {
+                char str[128];
+                sprintf(str,"Cannot open dump file %s",filename);
+                error->one(FLERR,str);
+            }
+            singlefile_opened = 1;
+        }
+
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpAtomADIOS::write()
+{
+    if (domain->triclinic == 0) {
+        boxxlo = domain->boxlo[0];
+        boxxhi = domain->boxhi[0];
+        boxylo = domain->boxlo[1];
+        boxyhi = domain->boxhi[1];
+        boxzlo = domain->boxlo[2];
+        boxzhi = domain->boxhi[2];
+    } else {
+        boxxlo = domain->boxlo_bound[0];
+        boxxhi = domain->boxhi_bound[0];
+        boxylo = domain->boxlo_bound[1];
+        boxyhi = domain->boxhi_bound[1];
+        boxzlo = domain->boxlo_bound[2];
+        boxzhi = domain->boxhi_bound[2];
+        boxxy = domain->xy;
+        boxxz = domain->xz;
+        boxyz = domain->yz;
+    }
+
+    // nme = # of dump lines this proc contributes to dump
+
+    nme = count();
+
+    // ntotal = total # of atoms in snapshot
+    // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum)
+
+    bigint bnme = nme;
+    MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+    bigint atomOffset; // sum of all atoms on processes 0..me-1
+    MPI_Scan (&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    atomOffset -= nme; // exclusive prefix sum needed
+
+    // Now we know the global size and the local subset size and offset
+    // of the atoms table 
+    size_t nAtomsGlobal = static_cast<size_t>(ntotal);
+    size_t startRow = static_cast<size_t>(atomOffset);
+    size_t nAtomsLocal = static_cast<size_t>(nme);
+    size_t nColumns = static_cast<size_t>(size_one);
+    varAtoms.SetShape({nAtomsGlobal,nColumns});
+    varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal,nColumns}});
+
+    // insure buf is sized for packing
+    // adios does not limit per-process data size so nme*size_one is not constrained to int
+    // if sorting on IDs also request ID list from pack()
+    // sort buf as needed
+
+    if (nme > maxbuf) {
+        maxbuf = nme;
+        memory->destroy(buf);
+        memory->create(buf,(maxbuf*size_one),"dump:buf");
+    }
+    if (sort_flag && sortcol == 0 && nme > maxids) {
+        maxids = nme;
+        memory->destroy(ids);
+        memory->create(ids,maxids,"dump:ids");
+    }
+
+    if (sort_flag && sortcol == 0) pack(ids);
+    else pack(NULL);
+    if (sort_flag) sort();
+
+    // Calculate data size written by this process
+    groupSize = nme * size_one * sizeof(double); // size of atoms data on this process
+    groupSize += 3*sizeof(uint64_t) + 1*sizeof(int); // scalars written by each process
+    if (me == 0) {
+        groupSize += 1*sizeof(uint64_t) + 1*sizeof(int) + 6*sizeof(double); // scalars
+        if (domain->triclinic) {
+            groupSize += 3*sizeof(double); // boxxy, boxxz, boxyz
+        }
+    }
+
+    openfile();
+    fh.BeginStep();
+    // write info on data as scalars (by me==0)
+    if (me == 0) {
+        fh.Put<uint64_t>("ntimestep",   update->ntimestep);
+        fh.Put<int>("nprocs",      nprocs);
+
+        fh.Put<double>("boxxlo", boxxlo);
+        fh.Put<double>("boxxhi", boxxhi);
+        fh.Put<double>("boxylo", boxylo);
+        fh.Put<double>("boxyhi", boxyhi);
+        fh.Put<double>("boxzlo", boxzlo);
+        fh.Put<double>("boxzhi", boxzhi);
+
+        if (domain->triclinic) {
+            fh.Put<double>("boxxy", boxxy);
+            fh.Put<double>("boxxz", boxxz);
+            fh.Put<double>("boxyz", boxyz);
+        }
+    }
+    // Everyone needs to write scalar variables that are used as dimensions and offsets of arrays
+    fh.Put<uint64_t>("natoms",   ntotal);
+    fh.Put<int>("ncolumns", size_one);
+    fh.Put<uint64_t>("nme",      bnme);
+    fh.Put<uint64_t>("offset",   atomOffset);
+    // now write the atoms
+    fh.Put<double>("atoms",    buf);
+    fh.EndStep();// I/O will happen now...
+
+    if (multifile)
+    {
+        fh.Close();
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpAtomADIOS::init_style()
+{
+    if (image_flag == 0) size_one = 5;
+    else size_one = 8;
+
+    // setup boundary string
+
+    domain->boundary_string(boundstr);
+
+    // remove % from filename since ADIOS always writes a global file with data/metadata
+    int len = strlen(filename);
+    char *ptr = strchr(filename,'%');
+    if (ptr) {
+        *ptr = '\0';
+        char *s = new char[len-1];
+        sprintf(s,"%s%s",filename,ptr+1);
+        strncpy(filename,s,len);
+    }
+
+    // setup column string
+
+    if (scale_flag == 0 && image_flag == 0)
+        columns = (char *) "id type x y z";
+    else if (scale_flag == 0 && image_flag == 1)
+        columns = (char *) "id type x y z ix iy iz";
+    else if (scale_flag == 1 && image_flag == 0)
+        columns = (char *) "id type xs ys zs";
+    else if (scale_flag == 1 && image_flag == 1)
+        columns = (char *) "id type xs ys zs ix iy iz";
+
+    // setup function ptrs
+
+    if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0)
+        pack_choice = &DumpAtomADIOS::pack_scale_noimage;
+    else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0)
+        pack_choice = &DumpAtomADIOS::pack_scale_image;
+    else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1)
+        pack_choice = &DumpAtomADIOS::pack_scale_noimage_triclinic;
+    else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1)
+        pack_choice = &DumpAtomADIOS::pack_scale_image_triclinic;
+    else if (scale_flag == 0 && image_flag == 0)
+        pack_choice = &DumpAtomADIOS::pack_noscale_noimage;
+    else if (scale_flag == 0 && image_flag == 1)
+        pack_choice = &DumpAtomADIOS::pack_noscale_image;
+
+    /* Define the group of variables for the atom style here since it's a fixed set */
+    adios2::IO io = ad->DeclareIO(ioName);
+    if (!io.InConfigFile())
+    {
+        // if not defined by user, we can change the default settings
+        // BPFile is the default writer
+        io.SetEngine("BPFile");
+        int num_aggregators = multiproc;
+        if (num_aggregators == 0)
+            num_aggregators = 1;
+        char nstreams[128];
+        sprintf (nstreams, "%d", num_aggregators);
+        io.SetParameters({{"substreams", nstreams}});
+        if (me==0 && screen) fprintf(screen, "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", filename, nstreams);
+    }
+
+
+    io.DefineVariable<uint64_t>("ntimestep");
+    io.DefineVariable<uint64_t>("natoms");
+
+    io.DefineVariable<int>("nprocs");
+    io.DefineVariable<int>("ncolumns");
+
+    io.DefineVariable<double>("boxxlo");
+    io.DefineVariable<double>("boxxhi");
+    io.DefineVariable<double>("boxylo");
+    io.DefineVariable<double>("boxyhi");
+    io.DefineVariable<double>("boxzlo");
+    io.DefineVariable<double>("boxzhi");
+
+    io.DefineVariable<double>("boxxy");
+    io.DefineVariable<double>("boxxz");
+    io.DefineVariable<double>("boxyz");
+
+    io.DefineAttribute<int>("triclinic",  domain->triclinic);
+    io.DefineAttribute<int>("scaled",  scale_flag);
+    io.DefineAttribute<int>("image",  image_flag);
+
+    int *boundaryptr = reinterpret_cast<int*>(domain->boundary);
+    io.DefineAttribute<int>("boundary", boundaryptr, 6);
+
+    io.DefineAttribute<std::string>("columns",  columns);
+    io.DefineAttribute<std::string>("boundarystr",  boundstr);
+    io.DefineAttribute<std::string>("LAMMPS/dump_style",  "atom");
+    io.DefineAttribute<std::string>("LAMMPS/version",  universe->version);
+    io.DefineAttribute<std::string>("LAMMPS/num_ver",  universe->num_ver);
+
+    io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim}); // local dimension variable
+    io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim}); // local dimension variable
+
+    // atom table size is not known at the moment
+    // it will be correctly defined at the moment of write
+    size_t UnknownSizeYet = 1;
+    size_t nColumns = static_cast<size_t>(size_one);
+    varAtoms = io.DefineVariable<double>("atoms", 
+                                         {UnknownSizeYet,nColumns}, 
+                                         {UnknownSizeYet, 0}, 
+                                         {UnknownSizeYet,nColumns});
+}
diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h
new file mode 100644
index 0000000000..a3999bea76
--- /dev/null
+++ b/src/USER-ADIOS/dump_atom_adios.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DUMP_CLASS
+
+DumpStyle(atom/adios,DumpAtomADIOS)
+
+#else
+
+#ifndef LMP_DUMP_ATOM_ADIOS_H
+#define LMP_DUMP_ATOM_ADIOS_H
+
+#include "dump_atom.h"
+#include <stdlib.h>
+#include <stdint.h>
+#include "adios2.h"
+
+namespace LAMMPS_NS {
+
+class DumpAtomADIOS : public DumpAtom {
+
+ public:
+  DumpAtomADIOS(class LAMMPS *, int, char **);
+  virtual ~DumpAtomADIOS();
+
+ protected:
+
+  const std::string ioName="atom";   // name of adios group, referrable in adios2_config.xml
+  adios2::ADIOS *ad = nullptr; // adios object
+  adios2::IO io;    // adios group of variables and attributes in this dump
+  adios2::Engine fh; // adios file/stream handle object
+  adios2::Variable<double> varAtoms; // one ADIOS output variable we need to change
+  uint64_t groupSize; // pre-calculate # of bytes written per processor in a step before writing anything
+  uint64_t groupTotalSize; // ADIOS buffer size returned by adios_group_size(), valid only if size is > default 16MB ADIOS buffer
+  std::string filecurrent;  // name of file for this round (with % and * replaced)
+
+  virtual void openfile();
+  virtual void write();
+  virtual void init_style();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot open dump file %s
+
+The output file for the dump command cannot be opened.  Check that the
+path and name are correct.
+
+E: Too much per-proc info for dump
+
+Number of local atoms times number of columns must fit in a 32-bit
+integer for dump.
+
+*/
diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
new file mode 100644
index 0000000000..738e6dc076
--- /dev/null
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -0,0 +1,354 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Coffman (IBM)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include <string.h>
+#include "dump_custom_adios.h"
+#include "atom.h"
+#include "force.h"
+#include "domain.h"
+#include "region.h"
+#include "group.h"
+#include "input.h"
+#include "variable.h"
+#include "update.h"
+#include "modify.h"
+#include "compute.h"
+#include "fix.h"
+#include "universe.h"
+#include "memory.h"
+#include "error.h"
+#include <stdlib.h>
+
+using namespace LAMMPS_NS;
+
+#define MAX_TEXT_HEADER_SIZE 4096
+#define DUMP_BUF_CHUNK_SIZE 16384
+#define DUMP_BUF_INCREMENT_SIZE 4096
+
+enum{ID,MOL,TYPE,ELEMENT,MASS,
+     X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
+     XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
+     IX,IY,IZ,
+     VX,VY,VZ,FX,FY,FZ,
+     Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,
+     OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
+     TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
+     COMPUTE,FIX,VARIABLE};
+enum{LT,LE,GT,GE,EQ,NEQ};
+enum{INT,DOUBLE,STRING,BIGINT};    // same as in DumpCustom
+
+/* ---------------------------------------------------------------------- */
+
+DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) :
+  DumpCustom(lmp, narg, arg)
+{
+    ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+    groupsize = 0;
+    //if (screen) fprintf(screen, "DumpCustomADIOS constructor: nvariable=%d id_variable=%p, variables=%p, nfield=%d, earg=%p\n", nvariable, id_variable, variable, nfield, earg);
+    columnNames.reserve(nfield);
+    for (int i = 0; i < nfield; ++i) {
+        columnNames[i]=std::string(earg[i]);
+        //if (screen) fprintf(screen, "earg[%d] = '%s'\n", i, earg[i]);
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+DumpCustomADIOS::~DumpCustomADIOS()
+{
+    columnNames.clear();
+    if (fh)
+    {
+        fh.Close();
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustomADIOS::openfile()
+{
+    if (multifile) {
+        // if one file per timestep, replace '*' with current timestep
+        char *filestar = strdup(filename);
+        char *filecurrent = new char[strlen(filestar) + 16];
+        char *ptr = strchr(filestar,'*');
+        *ptr = '\0';
+        if (padflag == 0)
+            sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
+                    filestar,update->ntimestep,ptr+1);
+        else {
+            char bif[8],pad[16];
+            strcpy(bif,BIGINT_FORMAT);
+            sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
+            sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+        }
+        fh = io.Open(filecurrent, adios2::Mode::Write, world);
+        if (!fh) {
+            char str[128];
+            sprintf(str,"Cannot open dump file %s",filecurrent);
+            error->one(FLERR,str);
+        }
+        free(filestar);
+        delete [] filecurrent;
+    }
+    else
+    {
+        if (!singlefile_opened)
+        {
+            fh = io.Open(filename, adios2::Mode::Write, world);
+            if (!fh) {
+                char str[128];
+                sprintf(str,"Cannot open dump file %s",filename);
+                error->one(FLERR,str);
+            }
+            singlefile_opened = 1;
+        }
+
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustomADIOS::write()
+{
+    if (domain->triclinic == 0) {
+        boxxlo = domain->boxlo[0];
+        boxxhi = domain->boxhi[0];
+        boxylo = domain->boxlo[1];
+        boxyhi = domain->boxhi[1];
+        boxzlo = domain->boxlo[2];
+        boxzhi = domain->boxhi[2];
+    } else {
+        boxxlo = domain->boxlo_bound[0];
+        boxxhi = domain->boxhi_bound[0];
+        boxylo = domain->boxlo_bound[1];
+        boxyhi = domain->boxhi_bound[1];
+        boxzlo = domain->boxlo_bound[2];
+        boxzhi = domain->boxhi_bound[2];
+        boxxy = domain->xy;
+        boxxz = domain->xz;
+        boxyz = domain->yz;
+    }
+
+    // nme = # of dump lines this proc contributes to dump
+
+    nme = count();
+
+    // ntotal = total # of atoms in snapshot
+    // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum)
+
+    bigint bnme = nme;
+    MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+    bigint atomOffset; // sum of all atoms on processes 0..me-1
+    MPI_Scan (&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    atomOffset -= nme; // exclusive prefix sum needed
+
+    // Now we know the global size and the local subset size and offset
+    // of the atoms table 
+    size_t nAtomsGlobal = static_cast<size_t>(ntotal);
+    size_t startRow = static_cast<size_t>(atomOffset);
+    size_t nAtomsLocal = static_cast<size_t>(nme);
+    size_t nColumns = static_cast<size_t>(size_one);
+    varAtoms.SetShape({nAtomsGlobal,nColumns});
+    varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal,nColumns}});
+
+    // insure filewriter proc can receive everyone's info
+    // limit nmax*size_one to int since used as arg in MPI_Rsend() below
+    // pack my data into buf
+    // if sorting on IDs also request ID list from pack()
+    // sort buf as needed
+
+    if (nme > maxbuf) {
+        if ((bigint) nme * size_one > MAXSMALLINT)
+            error->all(FLERR,"Too much per-proc info for dump");
+        maxbuf = nme;
+        memory->destroy(buf);
+        memory->create(buf,(maxbuf*size_one),"dump:buf");
+    }
+    if (sort_flag && sortcol == 0 && nme > maxids) {
+        maxids = nme;
+        memory->destroy(ids);
+        memory->create(ids,maxids,"dump:ids");
+    }
+
+    if (sort_flag && sortcol == 0) pack(ids);
+    else pack(NULL);
+    if (sort_flag) sort();
+
+    // Calculate data size written by this process
+    groupsize = nme * size_one * sizeof(double); // size of atoms data on this process
+    groupsize += 3*sizeof(uint64_t) + 1*sizeof(int); // scalars written by each process
+    if (me == 0) {
+        groupsize += 1*sizeof(uint64_t) + 1*sizeof(int) + 6*sizeof(double); // scalars
+        if (domain->triclinic) {
+            groupsize += 3*sizeof(double); // boxxy, boxxz, boxyz
+        }
+    }
+
+    openfile();
+    fh.BeginStep();
+    // write info on data as scalars (by me==0)
+    if (me == 0) {
+        fh.Put<uint64_t>("ntimestep",   update->ntimestep);
+        fh.Put<int>("nprocs",      nprocs);
+
+        fh.Put<double>("boxxlo", boxxlo);
+        fh.Put<double>("boxxhi", boxxhi);
+        fh.Put<double>("boxylo", boxylo);
+        fh.Put<double>("boxyhi", boxyhi);
+        fh.Put<double>("boxzlo", boxzlo);
+        fh.Put<double>("boxzhi", boxzhi);
+
+        if (domain->triclinic) {
+            fh.Put<double>("boxxy", boxxy);
+            fh.Put<double>("boxxz", boxxz);
+            fh.Put<double>("boxyz", boxyz);
+        }
+    }
+    // Everyone needs to write scalar variables that are used as dimensions and offsets of arrays
+    fh.Put<uint64_t>("natoms",   ntotal);
+    fh.Put<int>("ncolumns", size_one);
+    fh.Put<uint64_t>("nme",      bnme);
+    fh.Put<uint64_t>("offset",   atomOffset);
+    // now write the atoms
+    fh.Put<double>("atoms",    buf);
+    fh.EndStep();// I/O will happen now...
+
+    if (multifile)
+    {
+        fh.Close();
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpCustomADIOS::init_style()
+{
+
+    // setup boundary string
+
+    domain->boundary_string(boundstr);
+
+    // remove % from filename since ADIOS always writes a global file with data/metadata
+    int len = strlen(filename);
+    char *ptr = strchr(filename,'%');
+    if (ptr) {
+        *ptr = '\0';
+        char *s = new char[len-1];
+        sprintf(s,"%s%s",filename,ptr+1);
+        strncpy(filename,s,len);
+    }
+
+    /* The next four loops are copied from dump_custom_mpiio, but nothing is done with them.
+     * It is unclear why we need them here.
+     * For metadata, variable[] will be written out as an ADIOS attribute if nvariable>0
+     */
+    // find current ptr for each compute,fix,variable
+    // check that fix frequency is acceptable
+    int icompute;
+    for (int i = 0; i < ncompute; i++) {
+        icompute = modify->find_compute(id_compute[i]);
+        if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
+        compute[i] = modify->compute[icompute];
+    }
+
+    int ifix;
+    for (int i = 0; i < nfix; i++) {
+        ifix = modify->find_fix(id_fix[i]);
+        if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
+        fix[i] = modify->fix[ifix];
+        if (nevery % modify->fix[ifix]->peratom_freq)
+            error->all(FLERR,"Dump custom and fix not computed at compatible times");
+    }
+
+    int ivariable;
+    for (int i = 0; i < nvariable; i++) {
+        ivariable = input->variable->find(id_variable[i]);
+        if (ivariable < 0)
+            error->all(FLERR,"Could not find dump custom variable name");
+        variable[i] = ivariable;
+    }
+
+    // set index and check validity of region
+    if (iregion >= 0) {
+        iregion = domain->find_region(idregion);
+        if (iregion == -1)
+            error->all(FLERR,"Region ID for dump custom does not exist");
+    }
+
+    /* Define the group of variables for the atom style here since it's a fixed set */
+    adios2::IO io = ad->DeclareIO(ioName);
+    if (!io.InConfigFile())
+    {
+        // if not defined by user, we can change the default settings
+        // BPFile is the default writer
+        io.SetEngine("BPFile");
+        int num_aggregators = multiproc;
+        if (num_aggregators == 0)
+            num_aggregators = 1;
+        char nstreams[128];
+        sprintf (nstreams, "%d", num_aggregators);
+        io.SetParameters({{"substreams", nstreams}});
+        if (me==0 && screen) fprintf(screen, "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", filename, nstreams);
+    }
+
+
+    io.DefineVariable<uint64_t>("ntimestep");
+    io.DefineVariable<uint64_t>("natoms");
+
+    io.DefineVariable<int>("nprocs");
+    io.DefineVariable<int>("ncolumns");
+
+    io.DefineVariable<double>("boxxlo");
+    io.DefineVariable<double>("boxxhi");
+    io.DefineVariable<double>("boxylo");
+    io.DefineVariable<double>("boxyhi");
+    io.DefineVariable<double>("boxzlo");
+    io.DefineVariable<double>("boxzhi");
+
+    io.DefineVariable<double>("boxxy");
+    io.DefineVariable<double>("boxxz");
+    io.DefineVariable<double>("boxyz");
+
+    io.DefineAttribute<int>("triclinic",  domain->triclinic);
+
+    int *boundaryptr = reinterpret_cast<int*>(domain->boundary);
+    io.DefineAttribute<int>("boundary", boundaryptr, 6);
+
+    size_t nColumns = static_cast<size_t>(size_one);
+    io.DefineAttribute<std::string>("columns",  columnNames.data(), nColumns);
+    io.DefineAttribute<std::string>("columnstr", columns);
+    io.DefineAttribute<std::string>("boundarystr",  boundstr);
+    io.DefineAttribute<std::string>("LAMMPS/dump_style",  "atom");
+    io.DefineAttribute<std::string>("LAMMPS/version",  universe->version);
+    io.DefineAttribute<std::string>("LAMMPS/num_ver",  universe->num_ver);
+
+    io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim}); // local dimension variable
+    io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim}); // local dimension variable
+
+    // atom table size is not known at the moment
+    // it will be correctly defined at the moment of write
+    size_t UnknownSizeYet = 1;
+    varAtoms = io.DefineVariable<double>("atoms", 
+                                         {UnknownSizeYet,nColumns}, 
+                                         {UnknownSizeYet, 0}, 
+                                         {UnknownSizeYet,nColumns});
+
+}
diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h
new file mode 100644
index 0000000000..2461e20b2e
--- /dev/null
+++ b/src/USER-ADIOS/dump_custom_adios.h
@@ -0,0 +1,94 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DUMP_CLASS
+
+DumpStyle(custom/adios,DumpCustomADIOS)
+
+#else
+
+#ifndef LMP_DUMP_CUSTOM_ADIOS_H
+#define LMP_DUMP_CUSTOM_ADIOS_H
+
+#include "dump_custom.h"
+#include <stdlib.h>
+#include <stdint.h>
+#include "adios2.h"
+
+namespace LAMMPS_NS {
+
+class DumpCustomADIOS : public DumpCustom {
+ public:
+  DumpCustomADIOS(class LAMMPS *, int, char **);
+  virtual ~DumpCustomADIOS();
+
+ protected:
+
+  const std::string ioName="custom";   // name of adios group, referrable in adios2_config.xml
+  adios2::ADIOS *ad = nullptr; // adios object
+  adios2::IO io;    // adios group of variables and attributes in this dump
+  adios2::Engine fh; // adios file/stream handle object
+  adios2::Variable<double> varAtoms; // one ADIOS output variable we need to change
+  uint64_t groupsize; // pre-calculate # of bytes written per processor in a step before writing anything
+  std::vector<std::string>columnNames; // list of column names for the atom table (individual list of 'columns' string)
+
+  virtual void openfile();
+  virtual void write();
+  virtual void init_style();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot open dump file %s
+
+The output file for the dump command cannot be opened.  Check that the
+path and name are correct.
+
+E: Too much per-proc info for dump
+
+Number of local atoms times number of columns must fit in a 32-bit
+integer for dump.
+
+E: Dump_modify format string is too short
+
+There are more fields to be dumped in a line of output than your
+format string specifies.
+
+E: Could not find dump custom compute ID
+
+Self-explanatory.
+
+E: Could not find dump custom fix ID
+
+Self-explanatory.
+
+E: Dump custom and fix not computed at compatible times
+
+The fix must produce per-atom quantities on timesteps that dump custom
+needs them.
+
+E: Could not find dump custom variable name
+
+Self-explanatory.
+
+E: Region ID for dump custom does not exist
+
+Self-explanatory.
+
+*/

From 24234d3a0bc43ba1ba22800c0fb9fafd24464309 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Thu, 24 Jan 2019 14:14:50 -0500
Subject: [PATCH 343/405] Fixed cmake build for ADIOS 2.x

---
 cmake/CMakeLists.txt | 38 +++++++++++---------------------------
 runconf              |  2 +-
 2 files changed, 12 insertions(+), 28 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 5010643fd8..bf2a176d58 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -216,6 +216,17 @@ endif()
 
 include_directories(${LAMMPS_SOURCE_DIR})
 
+
+if(PKG_USER-ADIOS)
+  # The search for ADIOS2 must come before MPI because
+  # it includes its own MPI search with the latest FindMPI.cmake
+  # script that defines the MPI::MPI_C target 
+  enable_language(C)
+  find_package(ADIOS2 REQUIRED)
+  list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
+endif()
+
+
 # do MPI detection after language activation, if MPI for these language is required
 find_package(MPI QUIET)
 option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
@@ -1370,33 +1381,6 @@ if(BUILD_EXE)
   endif()
 endif()
 
-#if(PKG_USER-ADIOS)
-#  cmake_minimum_required(VERSION 3.6)
-#  enable_language(C)
-#
-#  find_package(ADIOS2 REQUIRED)
-##  find_package(MPI REQUIRED)
-#  include_directories(${ADIOS2_INCLUDE_DIRS})
-##  include_directories(/opt/adios2/include)
-##  list(APPEND LAMMPS_LINK_LIBS ${ADIOS2_LIBRARIES})
-#  list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
-#  if(BUILD_LIB)
-##    target_link_libraries(lammps adios2::adios2 MPI::MPI_C)
-##    #target_include_directories(lammps PRIVATE ${ADIOS_INCLUDE_DIRS})
-#  elseif(BUILD_EXE)
-##    target_link_libraries(lmp adios2::adios2 MPI::MPI_C)
-#  endif()
-#endif(PKG_USER-ADIOS)
-
-if(PKG_USER-ADIOS)
-  enable_language(C)
-  find_package(ADIOS2 REQUIRED)
-  if(BUILD_LIB)
-    target_link_libraries(lammps adios2::adios2)
-  elseif(BUILD_EXE)
-    target_link_libraries(lmp adios2::adios2)
-  endif()
-endif()
 
 ###############################################################################
 # Build documentation
diff --git a/runconf b/runconf
index bb313981c5..18f05f38a5 100644
--- a/runconf
+++ b/runconf
@@ -1,7 +1,7 @@
 
 # -D LAMMPS_SIZES=value   # smallbig (default) or bigbig or smallsmall
 
-export HDF5_ROOT=/opt/hdf5-serial
+export HDF5_ROOT=/opt/hdf5-parallel
 export ADIOS2_DIR=/opt/adios2
 
 cmake -D CMAKE_INSTALL_PREFIX=/opt/lammps \

From 200fed9d4c484318002779e728d33ad234d7cb55 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Thu, 24 Jan 2019 15:00:32 -0500
Subject: [PATCH 344/405] Fix basic errors in USER-ADIOS code

---
 src/USER-ADIOS/dump_atom_adios.cpp   | 2 +-
 src/USER-ADIOS/dump_custom_adios.cpp | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp
index b6ace357ac..e7a5f05e9d 100644
--- a/src/USER-ADIOS/dump_atom_adios.cpp
+++ b/src/USER-ADIOS/dump_atom_adios.cpp
@@ -254,7 +254,7 @@ void DumpAtomADIOS::init_style()
         pack_choice = &DumpAtomADIOS::pack_noscale_image;
 
     /* Define the group of variables for the atom style here since it's a fixed set */
-    adios2::IO io = ad->DeclareIO(ioName);
+    io = ad->DeclareIO(ioName);
     if (!io.InConfigFile())
     {
         // if not defined by user, we can change the default settings
diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
index 738e6dc076..5f54b987b1 100644
--- a/src/USER-ADIOS/dump_custom_adios.cpp
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -63,7 +63,7 @@ DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) :
     //if (screen) fprintf(screen, "DumpCustomADIOS constructor: nvariable=%d id_variable=%p, variables=%p, nfield=%d, earg=%p\n", nvariable, id_variable, variable, nfield, earg);
     columnNames.reserve(nfield);
     for (int i = 0; i < nfield; ++i) {
-        columnNames[i]=std::string(earg[i]);
+        columnNames.push_back(earg[i]);
         //if (screen) fprintf(screen, "earg[%d] = '%s'\n", i, earg[i]);
     }
 }
@@ -294,7 +294,7 @@ void DumpCustomADIOS::init_style()
     }
 
     /* Define the group of variables for the atom style here since it's a fixed set */
-    adios2::IO io = ad->DeclareIO(ioName);
+    io = ad->DeclareIO(ioName);
     if (!io.InConfigFile())
     {
         // if not defined by user, we can change the default settings

From 410d79d8b7d8ce4f01db038e10bd2a043a8dcdfd Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Thu, 24 Jan 2019 15:01:15 -0500
Subject: [PATCH 345/405] Add an example for USER/adios based on the balance
 example

---
 examples/USER/adios/adios2_config.xml |  45 ++++++++++
 examples/USER/adios/in.adios_balance  |  56 +++++++++++++
 examples/USER/adios/log.balance       | 114 ++++++++++++++++++++++++++
 3 files changed, 215 insertions(+)
 create mode 100644 examples/USER/adios/adios2_config.xml
 create mode 100644 examples/USER/adios/in.adios_balance
 create mode 100644 examples/USER/adios/log.balance

diff --git a/examples/USER/adios/adios2_config.xml b/examples/USER/adios/adios2_config.xml
new file mode 100644
index 0000000000..5e1908eb52
--- /dev/null
+++ b/examples/USER/adios/adios2_config.xml
@@ -0,0 +1,45 @@
+<?xml version="1.0"?>
+<adios-config>
+
+    <!-- example engines 
+
+        <engine type="BPFile">
+        <engine type="HDF5">
+        <engine type="InSituMPI">
+        <engine type="SST">
+        <engine type="DataMan">
+
+    -->
+
+    <!-- example operations 
+        These operations go inside an IO group (but not inside engine group)
+
+    <io name="custom">
+        <variable name="T">
+            <operation type="zfp">
+                <parameter key="accuracy" value="0.01"/>
+            </operation>
+        </variable>
+    </io>
+    -->
+
+    <!--====================================================
+           Configuration for the dump atom/adios command
+        ====================================================-->
+
+    <io name="atom">
+        <engine type="BPFile">
+        </engine>
+    </io>
+
+    <!--====================================================
+           Configuration for the dump custom/adios command
+        ====================================================-->
+
+    <io name="custom">
+        <engine type="BPFile">
+        </engine>
+    </io>
+
+
+</adios-config>
diff --git a/examples/USER/adios/in.adios_balance b/examples/USER/adios/in.adios_balance
new file mode 100644
index 0000000000..b44870afbb
--- /dev/null
+++ b/examples/USER/adios/in.adios_balance
@@ -0,0 +1,56 @@
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+variable	v index 5
+variable	w index 2
+                
+units		lj
+dimension       2
+atom_style	atomic
+boundary        f f p
+
+lattice		hex 0.85
+region		box block 0 $x 0 $y -0.5 0.5
+create_box	1 box
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms	1 region circle
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+compute         1 all property/atom proc
+variable        p atom c_1%10
+dump            2 all custom 50 balance.dump id v_p x y z
+dump            3 all custom/adios 50 balance_custom.bp id v_p x y z
+dump            4 all atom/adios 50 balance_atom.bp 
+
+#dump            3 all image 50 image.*.jpg v_p type &
+#                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string &
+#                "red green blue yellow white &
+#                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100                
+
+run		200
diff --git a/examples/USER/adios/log.balance b/examples/USER/adios/log.balance
new file mode 100644
index 0000000000..162ecf7741
--- /dev/null
+++ b/examples/USER/adios/log.balance
@@ -0,0 +1,114 @@
+LAMMPS (4 Jan 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+variable	v index 5
+variable	w index 2
+
+units		lj
+dimension       2
+atom_style	atomic
+boundary        f f p
+
+lattice		hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region		box block 0 $x 0 $y -0.5 0.5
+region		box block 0 50 0 $y -0.5 0.5
+region		box block 0 50 0 20 -0.5 0.5
+create_box	1 box
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+  2 by 2 by 1 MPI processor grid
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms	1 region circle
+Created 361 atoms
+  Time spent = 0.00171804 secs
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+compute         1 all property/atom proc
+variable        p atom c_1%10
+dump            2 all custom 50 balance.dump id v_p x y z
+dump            3 all custom/adios 50 balance_custom.bp id v_p x y z
+dump            4 all atom/adios 50 balance_atom.bp
+
+#dump            3 all image 50 image.*.jpg v_p type #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+
+run		200
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.926 | 4.933 | 4.944 Mbytes
+Step Temp E_pair Press f_10[3] f_10 
+       0    25.701528   -29.143179   -1.2407285    3.2354571    1.0526316 
+     100    26.269576   -29.713313    7.9052334    1.2742382    1.0304709 
+     200    26.368336   -29.809962    1.6412462    1.2520776    1.0083102 
+Loop time of 0.0992351 on 4 procs for 200 steps with 361 atoms
+
+Performance: 870660.046 tau/day, 2015.417 timesteps/s
+32.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0078368  | 0.0081607  | 0.0085468  |   0.3 |  8.22
+Neigh   | 0.002804   | 0.0045915  | 0.0092173  |   3.9 |  4.63
+Comm    | 0.044407   | 0.05352    | 0.062051   |   3.0 | 53.93
+Output  | 0.011406   | 0.012025   | 0.01342    |   0.7 | 12.12
+Modify  | 0.006305   | 0.0064294  | 0.0066617  |   0.2 |  6.48
+Other   |            | 0.01451    |            |       | 14.62
+
+Nlocal:    90.25 ave 91 max 90 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:    58.25 ave 64 max 51 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    730.75 ave 801 max 671 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+
+Total # of neighbors = 2923
+Ave neighs/atom = 8.09695
+Neighbor list builds = 60
+Dangerous builds = 0
+Total wall time: 0:00:00

From a4b9542ba95581a299c421e8d0b20545af06df68 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 6 Feb 2019 14:32:01 -0500
Subject: [PATCH 346/405] remove personal runconf file. cleanup ADIOS2 xml
 config file for example

---
 examples/USER/adios/adios2_config.xml | 17 ++---------------
 runconf                               | 22 ----------------------
 2 files changed, 2 insertions(+), 37 deletions(-)
 delete mode 100644 runconf

diff --git a/examples/USER/adios/adios2_config.xml b/examples/USER/adios/adios2_config.xml
index 5e1908eb52..7462731d43 100644
--- a/examples/USER/adios/adios2_config.xml
+++ b/examples/USER/adios/adios2_config.xml
@@ -4,25 +4,12 @@
     <!-- example engines 
 
         <engine type="BPFile">
+            <parameter key="substreams" value="10"/>
+        </engine>
         <engine type="HDF5">
-        <engine type="InSituMPI">
-        <engine type="SST">
-        <engine type="DataMan">
 
     -->
 
-    <!-- example operations 
-        These operations go inside an IO group (but not inside engine group)
-
-    <io name="custom">
-        <variable name="T">
-            <operation type="zfp">
-                <parameter key="accuracy" value="0.01"/>
-            </operation>
-        </variable>
-    </io>
-    -->
-
     <!--====================================================
            Configuration for the dump atom/adios command
         ====================================================-->
diff --git a/runconf b/runconf
deleted file mode 100644
index 18f05f38a5..0000000000
--- a/runconf
+++ /dev/null
@@ -1,22 +0,0 @@
-
-# -D LAMMPS_SIZES=value   # smallbig (default) or bigbig or smallsmall
-
-export HDF5_ROOT=/opt/hdf5-parallel
-export ADIOS2_DIR=/opt/adios2
-
-cmake -D CMAKE_INSTALL_PREFIX=/opt/lammps \
-      -D CMAKE_BUILD_TYPE=Debug \
-      -D BUILD_MPI=yes \
-      -D LAMMPS_MACHINE=adiosvm \
-      -D BUILD_EXE=yes \
-      -D BUILD_LIB=no \
-      -D BUILD_SHARED_LIBS=no \
-      -D BUILD_DOC=no \
-      -D LAMMPS_SIZES=smallbig \
-      -D PKG_USER-H5MD=yes \
-      -D PKG_USER-ADIOS=yes \
-      ../cmake
-
-
-
-

From 9c52a3754681686500412345c4dad983745cc19e Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Thu, 7 Feb 2019 16:38:36 -0500
Subject: [PATCH 347/405] PIMPL implementation of USER-ADIOS to hide internal
 data from style header file

---
 cmake/CMakeLists.txt                 |   9 +-
 src/USER-ADIOS/dump_atom_adios.cpp   | 275 ++++++++++---------
 src/USER-ADIOS/dump_atom_adios.h     |  58 ++--
 src/USER-ADIOS/dump_custom_adios.cpp | 384 ++++++++++++++++-----------
 src/USER-ADIOS/dump_custom_adios.h   |  85 +++---
 5 files changed, 447 insertions(+), 364 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index bf2a176d58..e5d362fe52 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -3,18 +3,11 @@
 # This file is part of LAMMPS
 # Created by Christoph Junghans and Richard Berger
 if(PKG_USER-ADIOS)
-  message(STATUS "Force newer standards because using ADIOS")
+  message(STATUS "Force newer standards because of using ADIOS")
   cmake_minimum_required(VERSION 3.6)
   # Force C++11 and C99
   set(CMAKE_CXX_STANDARD 11)
   set(CMAKE_CXX_STANDARD_REQUIRED True)
-  # Use meta-compile features if available, otherwise use specific language
-  # features
-#  if(NOT (CMAKE_VERSION VERSION_LESS 3.9))
-#    set(ADIOS2_CXX11_FEATURES cxx_std_11)
-#  else()
-#    set(ADIOS2_CXX11_FEATURES cxx_auto_type cxx_nullptr)
-#  endif()
 else()
   cmake_minimum_required(VERSION 2.8.12)
 endif()
diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp
index e7a5f05e9d..55d6c5fbf9 100644
--- a/src/USER-ADIOS/dump_atom_adios.cpp
+++ b/src/USER-ADIOS/dump_atom_adios.cpp
@@ -15,16 +15,17 @@
    Contributing author: Norbert Podhorszki (ORNL)
 ------------------------------------------------------------------------- */
 
-#include <string.h>
 #include "dump_atom_adios.h"
-#include "domain.h"
 #include "atom.h"
-#include "update.h"
+#include "domain.h"
+#include "error.h"
 #include "group.h"
 #include "memory.h"
 #include "universe.h"
-#include "error.h"
+#include "update.h"
+#include <cstring>
 
+#include "adios2.h"
 
 using namespace LAMMPS_NS;
 
@@ -32,23 +33,44 @@ using namespace LAMMPS_NS;
 #define DUMP_BUF_CHUNK_SIZE 16384
 #define DUMP_BUF_INCREMENT_SIZE 4096
 
+namespace LAMMPS_NS
+{
+class DumpAtomADIOSInternal
+{
+
+public:
+    DumpAtomADIOSInternal(){};
+    ~DumpAtomADIOSInternal() = default;
+
+    // name of adios group, referrable in adios2_config.xml
+    const std::string ioName = "atom";
+    adios2::ADIOS *ad = nullptr; // adios object
+    adios2::IO io;     // adios group of variables and attributes in this dump
+    adios2::Engine fh; // adios file/stream handle object
+    // one ADIOS output variable we need to change every step
+    adios2::Variable<double> varAtoms;
+};
+}
+
 /* ---------------------------------------------------------------------- */
 
-DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg) :
-  DumpAtom(lmp, narg, arg)
+DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg)
+: DumpAtom(lmp, narg, arg)
 {
-    ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
-    groupSize = 0;
+    internal = new DumpAtomADIOSInternal();
+    internal->ad =
+        new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
 }
 
 /* ---------------------------------------------------------------------- */
 
 DumpAtomADIOS::~DumpAtomADIOS()
 {
-    if (fh)
-    {
-        fh.Close();
+    if (internal->fh) {
+        internal->fh.Close();
     }
+    delete internal->ad;
+    delete internal;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -59,39 +81,39 @@ void DumpAtomADIOS::openfile()
         // if one file per timestep, replace '*' with current timestep
         char *filestar = strdup(filename);
         char *filecurrent = new char[strlen(filestar) + 16];
-        char *ptr = strchr(filestar,'*');
+        char *ptr = strchr(filestar, '*');
         *ptr = '\0';
         if (padflag == 0)
-            sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
-                    filestar,update->ntimestep,ptr+1);
+            snprintf(filecurrent, sizeof(filecurrent), "%s" BIGINT_FORMAT "%s",
+                     filestar, update->ntimestep, ptr + 1);
         else {
-            char bif[8],pad[16];
-            strcpy(bif,BIGINT_FORMAT);
-            sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
-            sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+            char bif[8], pad[16];
+            strcpy(bif, BIGINT_FORMAT);
+            snprintf(pad, sizeof(pad), "%%s%%0%d%s%%s", padflag, &bif[1]);
+            snprintf(filecurrent, sizeof(filecurrent), pad, filestar,
+                     update->ntimestep, ptr + 1);
         }
-        fh = io.Open(filecurrent, adios2::Mode::Write, world);
-        if (!fh) {
+        internal->fh =
+            internal->io.Open(filecurrent, adios2::Mode::Write, world);
+        if (!internal->fh) {
             char str[128];
-            sprintf(str,"Cannot open dump file %s",filecurrent);
-            error->one(FLERR,str);
+            snprintf(str, sizeof(str), "Cannot open dump file %s", filecurrent);
+            error->one(FLERR, str);
         }
         free(filestar);
-        delete [] filecurrent;
-    }
-    else
-    {
-        if (!singlefile_opened)
-        {
-            fh = io.Open(filename, adios2::Mode::Write, world);
-            if (!fh) {
+        delete[] filecurrent;
+    } else {
+        if (!singlefile_opened) {
+            internal->fh =
+                internal->io.Open(filename, adios2::Mode::Write, world);
+            if (!internal->fh) {
                 char str[128];
-                sprintf(str,"Cannot open dump file %s",filename);
-                error->one(FLERR,str);
+                snprintf(str, sizeof(str), "Cannot open dump file %s",
+                         filename);
+                error->one(FLERR, str);
             }
             singlefile_opened = 1;
         }
-
     }
 }
 
@@ -126,83 +148,77 @@ void DumpAtomADIOS::write()
     // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum)
 
     bigint bnme = nme;
-    MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     bigint atomOffset; // sum of all atoms on processes 0..me-1
-    MPI_Scan (&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Scan(&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     atomOffset -= nme; // exclusive prefix sum needed
 
     // Now we know the global size and the local subset size and offset
-    // of the atoms table 
+    // of the atoms table
     size_t nAtomsGlobal = static_cast<size_t>(ntotal);
     size_t startRow = static_cast<size_t>(atomOffset);
     size_t nAtomsLocal = static_cast<size_t>(nme);
     size_t nColumns = static_cast<size_t>(size_one);
-    varAtoms.SetShape({nAtomsGlobal,nColumns});
-    varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal,nColumns}});
+    internal->varAtoms.SetShape({nAtomsGlobal, nColumns});
+    internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}});
 
     // insure buf is sized for packing
-    // adios does not limit per-process data size so nme*size_one is not constrained to int
+    // adios does not limit per-process data size so nme*size_one is not
+    // constrained to int
     // if sorting on IDs also request ID list from pack()
     // sort buf as needed
 
     if (nme > maxbuf) {
         maxbuf = nme;
         memory->destroy(buf);
-        memory->create(buf,(maxbuf*size_one),"dump:buf");
+        memory->create(buf, (maxbuf * size_one), "dump:buf");
     }
     if (sort_flag && sortcol == 0 && nme > maxids) {
         maxids = nme;
         memory->destroy(ids);
-        memory->create(ids,maxids,"dump:ids");
+        memory->create(ids, maxids, "dump:ids");
     }
 
-    if (sort_flag && sortcol == 0) pack(ids);
-    else pack(NULL);
-    if (sort_flag) sort();
-
-    // Calculate data size written by this process
-    groupSize = nme * size_one * sizeof(double); // size of atoms data on this process
-    groupSize += 3*sizeof(uint64_t) + 1*sizeof(int); // scalars written by each process
-    if (me == 0) {
-        groupSize += 1*sizeof(uint64_t) + 1*sizeof(int) + 6*sizeof(double); // scalars
-        if (domain->triclinic) {
-            groupSize += 3*sizeof(double); // boxxy, boxxz, boxyz
-        }
-    }
+    if (sort_flag && sortcol == 0)
+        pack(ids);
+    else
+        pack(NULL);
+    if (sort_flag)
+        sort();
 
     openfile();
-    fh.BeginStep();
+    internal->fh.BeginStep();
     // write info on data as scalars (by me==0)
     if (me == 0) {
-        fh.Put<uint64_t>("ntimestep",   update->ntimestep);
-        fh.Put<int>("nprocs",      nprocs);
+        internal->fh.Put<uint64_t>("ntimestep", update->ntimestep);
+        internal->fh.Put<int>("nprocs", nprocs);
 
-        fh.Put<double>("boxxlo", boxxlo);
-        fh.Put<double>("boxxhi", boxxhi);
-        fh.Put<double>("boxylo", boxylo);
-        fh.Put<double>("boxyhi", boxyhi);
-        fh.Put<double>("boxzlo", boxzlo);
-        fh.Put<double>("boxzhi", boxzhi);
+        internal->fh.Put<double>("boxxlo", boxxlo);
+        internal->fh.Put<double>("boxxhi", boxxhi);
+        internal->fh.Put<double>("boxylo", boxylo);
+        internal->fh.Put<double>("boxyhi", boxyhi);
+        internal->fh.Put<double>("boxzlo", boxzlo);
+        internal->fh.Put<double>("boxzhi", boxzhi);
 
         if (domain->triclinic) {
-            fh.Put<double>("boxxy", boxxy);
-            fh.Put<double>("boxxz", boxxz);
-            fh.Put<double>("boxyz", boxyz);
+            internal->fh.Put<double>("boxxy", boxxy);
+            internal->fh.Put<double>("boxxz", boxxz);
+            internal->fh.Put<double>("boxyz", boxyz);
         }
     }
-    // Everyone needs to write scalar variables that are used as dimensions and offsets of arrays
-    fh.Put<uint64_t>("natoms",   ntotal);
-    fh.Put<int>("ncolumns", size_one);
-    fh.Put<uint64_t>("nme",      bnme);
-    fh.Put<uint64_t>("offset",   atomOffset);
+    // Everyone needs to write scalar variables that are used as dimensions and
+    // offsets of arrays
+    internal->fh.Put<uint64_t>("natoms", ntotal);
+    internal->fh.Put<int>("ncolumns", size_one);
+    internal->fh.Put<uint64_t>("nme", bnme);
+    internal->fh.Put<uint64_t>("offset", atomOffset);
     // now write the atoms
-    fh.Put<double>("atoms",    buf);
-    fh.EndStep();// I/O will happen now...
+    internal->fh.Put<double>(internal->varAtoms, buf);
+    internal->fh.EndStep(); // I/O will happen now...
 
-    if (multifile)
-    {
-        fh.Close();
+    if (multifile) {
+        internal->fh.Close();
     }
 }
 
@@ -210,33 +226,36 @@ void DumpAtomADIOS::write()
 
 void DumpAtomADIOS::init_style()
 {
-    if (image_flag == 0) size_one = 5;
-    else size_one = 8;
+    if (image_flag == 0)
+        size_one = 5;
+    else
+        size_one = 8;
 
     // setup boundary string
 
     domain->boundary_string(boundstr);
 
-    // remove % from filename since ADIOS always writes a global file with data/metadata
+    // remove % from filename since ADIOS always writes a global file with
+    // data/metadata
     int len = strlen(filename);
-    char *ptr = strchr(filename,'%');
+    char *ptr = strchr(filename, '%');
     if (ptr) {
         *ptr = '\0';
-        char *s = new char[len-1];
-        sprintf(s,"%s%s",filename,ptr+1);
-        strncpy(filename,s,len);
+        char *s = new char[len - 1];
+        snprintf(s, sizeof(s), "%s%s", filename, ptr + 1);
+        strncpy(filename, s, len);
     }
 
     // setup column string
 
     if (scale_flag == 0 && image_flag == 0)
-        columns = (char *) "id type x y z";
+        columns = (char *)"id type x y z";
     else if (scale_flag == 0 && image_flag == 1)
-        columns = (char *) "id type x y z ix iy iz";
+        columns = (char *)"id type x y z ix iy iz";
     else if (scale_flag == 1 && image_flag == 0)
-        columns = (char *) "id type xs ys zs";
+        columns = (char *)"id type xs ys zs";
     else if (scale_flag == 1 && image_flag == 1)
-        columns = (char *) "id type xs ys zs ix iy iz";
+        columns = (char *)"id type xs ys zs ix iy iz";
 
     // setup function ptrs
 
@@ -253,62 +272,68 @@ void DumpAtomADIOS::init_style()
     else if (scale_flag == 0 && image_flag == 1)
         pack_choice = &DumpAtomADIOS::pack_noscale_image;
 
-    /* Define the group of variables for the atom style here since it's a fixed set */
-    io = ad->DeclareIO(ioName);
-    if (!io.InConfigFile())
-    {
+    /* Define the group of variables for the atom style here since it's a fixed
+     * set */
+    internal->io = internal->ad->DeclareIO(internal->ioName);
+    if (!internal->io.InConfigFile()) {
         // if not defined by user, we can change the default settings
         // BPFile is the default writer
-        io.SetEngine("BPFile");
+        internal->io.SetEngine("BPFile");
         int num_aggregators = multiproc;
         if (num_aggregators == 0)
             num_aggregators = 1;
         char nstreams[128];
-        sprintf (nstreams, "%d", num_aggregators);
-        io.SetParameters({{"substreams", nstreams}});
-        if (me==0 && screen) fprintf(screen, "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", filename, nstreams);
+        snprintf(nstreams, sizeof(nstreams), "%d", num_aggregators);
+        internal->io.SetParameters({{"substreams", nstreams}});
+        if (me == 0 && screen)
+            fprintf(
+                screen,
+                "ADIOS method for %s is n-to-m (aggregation with %s writers)\n",
+                filename, nstreams);
     }
 
+    internal->io.DefineVariable<uint64_t>("ntimestep");
+    internal->io.DefineVariable<uint64_t>("natoms");
 
-    io.DefineVariable<uint64_t>("ntimestep");
-    io.DefineVariable<uint64_t>("natoms");
+    internal->io.DefineVariable<int>("nprocs");
+    internal->io.DefineVariable<int>("ncolumns");
 
-    io.DefineVariable<int>("nprocs");
-    io.DefineVariable<int>("ncolumns");
+    internal->io.DefineVariable<double>("boxxlo");
+    internal->io.DefineVariable<double>("boxxhi");
+    internal->io.DefineVariable<double>("boxylo");
+    internal->io.DefineVariable<double>("boxyhi");
+    internal->io.DefineVariable<double>("boxzlo");
+    internal->io.DefineVariable<double>("boxzhi");
 
-    io.DefineVariable<double>("boxxlo");
-    io.DefineVariable<double>("boxxhi");
-    io.DefineVariable<double>("boxylo");
-    io.DefineVariable<double>("boxyhi");
-    io.DefineVariable<double>("boxzlo");
-    io.DefineVariable<double>("boxzhi");
+    internal->io.DefineVariable<double>("boxxy");
+    internal->io.DefineVariable<double>("boxxz");
+    internal->io.DefineVariable<double>("boxyz");
 
-    io.DefineVariable<double>("boxxy");
-    io.DefineVariable<double>("boxxz");
-    io.DefineVariable<double>("boxyz");
+    internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
+    internal->io.DefineAttribute<int>("scaled", scale_flag);
+    internal->io.DefineAttribute<int>("image", image_flag);
 
-    io.DefineAttribute<int>("triclinic",  domain->triclinic);
-    io.DefineAttribute<int>("scaled",  scale_flag);
-    io.DefineAttribute<int>("image",  image_flag);
+    int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
+    internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
 
-    int *boundaryptr = reinterpret_cast<int*>(domain->boundary);
-    io.DefineAttribute<int>("boundary", boundaryptr, 6);
+    internal->io.DefineAttribute<std::string>("columns", columns);
+    internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
+    internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
+    internal->io.DefineAttribute<std::string>("LAMMPS/version",
+                                              universe->version);
+    internal->io.DefineAttribute<std::string>("LAMMPS/num_ver",
+                                              universe->num_ver);
 
-    io.DefineAttribute<std::string>("columns",  columns);
-    io.DefineAttribute<std::string>("boundarystr",  boundstr);
-    io.DefineAttribute<std::string>("LAMMPS/dump_style",  "atom");
-    io.DefineAttribute<std::string>("LAMMPS/version",  universe->version);
-    io.DefineAttribute<std::string>("LAMMPS/num_ver",  universe->num_ver);
-
-    io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim}); // local dimension variable
-    io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim}); // local dimension variable
+    internal->io.DefineVariable<uint64_t>(
+        "nme", {adios2::LocalValueDim}); // local dimension variable
+    internal->io.DefineVariable<uint64_t>(
+        "offset", {adios2::LocalValueDim}); // local dimension variable
 
     // atom table size is not known at the moment
     // it will be correctly defined at the moment of write
     size_t UnknownSizeYet = 1;
     size_t nColumns = static_cast<size_t>(size_one);
-    varAtoms = io.DefineVariable<double>("atoms", 
-                                         {UnknownSizeYet,nColumns}, 
-                                         {UnknownSizeYet, 0}, 
-                                         {UnknownSizeYet,nColumns});
+    internal->varAtoms = internal->io.DefineVariable<double>(
+        "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0},
+        {UnknownSizeYet, nColumns});
 }
diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h
index a3999bea76..dc6bc519bb 100644
--- a/src/USER-ADIOS/dump_atom_adios.h
+++ b/src/USER-ADIOS/dump_atom_adios.h
@@ -12,59 +12,51 @@
 ------------------------------------------------------------------------- */
 
 #ifdef DUMP_CLASS
-
-DumpStyle(atom/adios,DumpAtomADIOS)
-
+// clang-format off
+DumpStyle(atom/adios, DumpAtomADIOS)
+// clang-format on
 #else
 
 #ifndef LMP_DUMP_ATOM_ADIOS_H
 #define LMP_DUMP_ATOM_ADIOS_H
 
 #include "dump_atom.h"
-#include <stdlib.h>
-#include <stdint.h>
-#include "adios2.h"
 
-namespace LAMMPS_NS {
+namespace LAMMPS_NS
+{
 
-class DumpAtomADIOS : public DumpAtom {
+class DumpAtomADIOSInternal;
 
- public:
-  DumpAtomADIOS(class LAMMPS *, int, char **);
-  virtual ~DumpAtomADIOS();
+class DumpAtomADIOS : public DumpAtom
+{
 
- protected:
+public:
+    DumpAtomADIOS(class LAMMPS *, int, char **);
+    virtual ~DumpAtomADIOS();
 
-  const std::string ioName="atom";   // name of adios group, referrable in adios2_config.xml
-  adios2::ADIOS *ad = nullptr; // adios object
-  adios2::IO io;    // adios group of variables and attributes in this dump
-  adios2::Engine fh; // adios file/stream handle object
-  adios2::Variable<double> varAtoms; // one ADIOS output variable we need to change
-  uint64_t groupSize; // pre-calculate # of bytes written per processor in a step before writing anything
-  uint64_t groupTotalSize; // ADIOS buffer size returned by adios_group_size(), valid only if size is > default 16MB ADIOS buffer
-  std::string filecurrent;  // name of file for this round (with % and * replaced)
-
-  virtual void openfile();
-  virtual void write();
-  virtual void init_style();
+protected:
+    virtual void openfile();
+    virtual void write();
+    virtual void init_style();
 
+private:
+    DumpAtomADIOSInternal *internal;
 };
-
 }
 
 #endif
 #endif
 
-/* ERROR/WARNING messages:
+    /* ERROR/WARNING messages:
 
-E: Cannot open dump file %s
+    E: Cannot open dump file %s
 
-The output file for the dump command cannot be opened.  Check that the
-path and name are correct.
+    The output file for the dump command cannot be opened.  Check that the
+    path and name are correct.
 
-E: Too much per-proc info for dump
+    E: Too much per-proc info for dump
 
-Number of local atoms times number of columns must fit in a 32-bit
-integer for dump.
+    Number of local atoms times number of columns must fit in a 32-bit
+    integer for dump.
 
-*/
+    */
diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
index 5f54b987b1..5b76688098 100644
--- a/src/USER-ADIOS/dump_custom_adios.cpp
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -15,25 +15,25 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <stdlib.h>
-#include <string.h>
 #include "dump_custom_adios.h"
 #include "atom.h"
-#include "force.h"
+#include "compute.h"
 #include "domain.h"
-#include "region.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
 #include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "fix.h"
-#include "universe.h"
 #include "memory.h"
-#include "error.h"
-#include <stdlib.h>
+#include "modify.h"
+#include "region.h"
+#include "universe.h"
+#include "update.h"
+#include "variable.h"
+#include <cmath>
+#include <cstring>
+
+#include "adios2.h"
 
 using namespace LAMMPS_NS;
 
@@ -41,30 +41,107 @@ using namespace LAMMPS_NS;
 #define DUMP_BUF_CHUNK_SIZE 16384
 #define DUMP_BUF_INCREMENT_SIZE 4096
 
-enum{ID,MOL,TYPE,ELEMENT,MASS,
-     X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
-     XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
-     IX,IY,IZ,
-     VX,VY,VZ,FX,FY,FZ,
-     Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,
-     OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
-     TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
-     COMPUTE,FIX,VARIABLE};
-enum{LT,LE,GT,GE,EQ,NEQ};
-enum{INT,DOUBLE,STRING,BIGINT};    // same as in DumpCustom
+enum {
+    ID,
+    MOL,
+    TYPE,
+    ELEMENT,
+    MASS,
+    X,
+    Y,
+    Z,
+    XS,
+    YS,
+    ZS,
+    XSTRI,
+    YSTRI,
+    ZSTRI,
+    XU,
+    YU,
+    ZU,
+    XUTRI,
+    YUTRI,
+    ZUTRI,
+    XSU,
+    YSU,
+    ZSU,
+    XSUTRI,
+    YSUTRI,
+    ZSUTRI,
+    IX,
+    IY,
+    IZ,
+    VX,
+    VY,
+    VZ,
+    FX,
+    FY,
+    FZ,
+    Q,
+    MUX,
+    MUY,
+    MUZ,
+    MU,
+    RADIUS,
+    DIAMETER,
+    OMEGAX,
+    OMEGAY,
+    OMEGAZ,
+    ANGMOMX,
+    ANGMOMY,
+    ANGMOMZ,
+    TQX,
+    TQY,
+    TQZ,
+    SPIN,
+    ERADIUS,
+    ERVEL,
+    ERFORCE,
+    COMPUTE,
+    FIX,
+    VARIABLE
+};
+enum { LT, LE, GT, GE, EQ, NEQ };
+enum { INT, DOUBLE, STRING, BIGINT }; // same as in DumpCustom
+
+namespace LAMMPS_NS
+{
+class DumpCustomADIOSInternal
+{
+
+public:
+    DumpCustomADIOSInternal(){};
+    ~DumpCustomADIOSInternal() = default;
+
+    // name of adios group, referrable in adios2_config.xml
+    const std::string ioName = "custom";
+    adios2::ADIOS *ad = nullptr; // adios object
+    adios2::IO io;     // adios group of variables and attributes in this dump
+    adios2::Engine fh; // adios file/stream handle object
+    // one ADIOS output variable we need to change every step
+    adios2::Variable<double> varAtoms;
+    // list of column names for the atom table
+    // (individual list of 'columns' string)
+    std::vector<std::string> columnNames;
+};
+}
 
 /* ---------------------------------------------------------------------- */
 
-DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) :
-  DumpCustom(lmp, narg, arg)
+DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg)
+: DumpCustom(lmp, narg, arg)
 {
-    ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
-    groupsize = 0;
-    //if (screen) fprintf(screen, "DumpCustomADIOS constructor: nvariable=%d id_variable=%p, variables=%p, nfield=%d, earg=%p\n", nvariable, id_variable, variable, nfield, earg);
-    columnNames.reserve(nfield);
+    internal = new DumpCustomADIOSInternal();
+    internal->ad =
+        new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+
+    // if (screen) fprintf(screen, "DumpCustomADIOS constructor: nvariable=%d
+    // id_variable=%p, variables=%p, nfield=%d, earg=%p\n", nvariable,
+    // id_variable, variable, nfield, earg);
+    internal->columnNames.reserve(nfield);
     for (int i = 0; i < nfield; ++i) {
-        columnNames.push_back(earg[i]);
-        //if (screen) fprintf(screen, "earg[%d] = '%s'\n", i, earg[i]);
+        internal->columnNames.push_back(earg[i]);
+        // if (screen) fprintf(screen, "earg[%d] = '%s'\n", i, earg[i]);
     }
 }
 
@@ -72,11 +149,11 @@ DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) :
 
 DumpCustomADIOS::~DumpCustomADIOS()
 {
-    columnNames.clear();
-    if (fh)
-    {
-        fh.Close();
+    internal->columnNames.clear();
+    if (internal->fh) {
+        internal->fh.Close();
     }
+    delete internal->ad;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -87,39 +164,37 @@ void DumpCustomADIOS::openfile()
         // if one file per timestep, replace '*' with current timestep
         char *filestar = strdup(filename);
         char *filecurrent = new char[strlen(filestar) + 16];
-        char *ptr = strchr(filestar,'*');
+        char *ptr = strchr(filestar, '*');
         *ptr = '\0';
         if (padflag == 0)
-            sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
-                    filestar,update->ntimestep,ptr+1);
+            sprintf(filecurrent, "%s" BIGINT_FORMAT "%s", filestar,
+                    update->ntimestep, ptr + 1);
         else {
-            char bif[8],pad[16];
-            strcpy(bif,BIGINT_FORMAT);
-            sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
-            sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+            char bif[8], pad[16];
+            strcpy(bif, BIGINT_FORMAT);
+            sprintf(pad, "%%s%%0%d%s%%s", padflag, &bif[1]);
+            sprintf(filecurrent, pad, filestar, update->ntimestep, ptr + 1);
         }
-        fh = io.Open(filecurrent, adios2::Mode::Write, world);
-        if (!fh) {
+        internal->fh =
+            internal->io.Open(filecurrent, adios2::Mode::Write, world);
+        if (!internal->fh) {
             char str[128];
-            sprintf(str,"Cannot open dump file %s",filecurrent);
-            error->one(FLERR,str);
+            sprintf(str, "Cannot open dump file %s", filecurrent);
+            error->one(FLERR, str);
         }
         free(filestar);
-        delete [] filecurrent;
-    }
-    else
-    {
-        if (!singlefile_opened)
-        {
-            fh = io.Open(filename, adios2::Mode::Write, world);
-            if (!fh) {
+        delete[] filecurrent;
+    } else {
+        if (!singlefile_opened) {
+            internal->fh =
+                internal->io.Open(filename, adios2::Mode::Write, world);
+            if (!internal->fh) {
                 char str[128];
-                sprintf(str,"Cannot open dump file %s",filename);
-                error->one(FLERR,str);
+                sprintf(str, "Cannot open dump file %s", filename);
+                error->one(FLERR, str);
             }
             singlefile_opened = 1;
         }
-
     }
 }
 
@@ -154,20 +229,20 @@ void DumpCustomADIOS::write()
     // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum)
 
     bigint bnme = nme;
-    MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     bigint atomOffset; // sum of all atoms on processes 0..me-1
-    MPI_Scan (&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Scan(&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     atomOffset -= nme; // exclusive prefix sum needed
 
     // Now we know the global size and the local subset size and offset
-    // of the atoms table 
+    // of the atoms table
     size_t nAtomsGlobal = static_cast<size_t>(ntotal);
     size_t startRow = static_cast<size_t>(atomOffset);
     size_t nAtomsLocal = static_cast<size_t>(nme);
     size_t nColumns = static_cast<size_t>(size_one);
-    varAtoms.SetShape({nAtomsGlobal,nColumns});
-    varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal,nColumns}});
+    internal->varAtoms.SetShape({nAtomsGlobal, nColumns});
+    internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}});
 
     // insure filewriter proc can receive everyone's info
     // limit nmax*size_one to int since used as arg in MPI_Rsend() below
@@ -176,64 +251,57 @@ void DumpCustomADIOS::write()
     // sort buf as needed
 
     if (nme > maxbuf) {
-        if ((bigint) nme * size_one > MAXSMALLINT)
-            error->all(FLERR,"Too much per-proc info for dump");
+        if ((bigint)nme * size_one > MAXSMALLINT)
+            error->all(FLERR, "Too much per-proc info for dump");
         maxbuf = nme;
         memory->destroy(buf);
-        memory->create(buf,(maxbuf*size_one),"dump:buf");
+        memory->create(buf, (maxbuf * size_one), "dump:buf");
     }
     if (sort_flag && sortcol == 0 && nme > maxids) {
         maxids = nme;
         memory->destroy(ids);
-        memory->create(ids,maxids,"dump:ids");
+        memory->create(ids, maxids, "dump:ids");
     }
 
-    if (sort_flag && sortcol == 0) pack(ids);
-    else pack(NULL);
-    if (sort_flag) sort();
-
-    // Calculate data size written by this process
-    groupsize = nme * size_one * sizeof(double); // size of atoms data on this process
-    groupsize += 3*sizeof(uint64_t) + 1*sizeof(int); // scalars written by each process
-    if (me == 0) {
-        groupsize += 1*sizeof(uint64_t) + 1*sizeof(int) + 6*sizeof(double); // scalars
-        if (domain->triclinic) {
-            groupsize += 3*sizeof(double); // boxxy, boxxz, boxyz
-        }
-    }
+    if (sort_flag && sortcol == 0)
+        pack(ids);
+    else
+        pack(NULL);
+    if (sort_flag)
+        sort();
 
     openfile();
-    fh.BeginStep();
+    internal->fh.BeginStep();
     // write info on data as scalars (by me==0)
     if (me == 0) {
-        fh.Put<uint64_t>("ntimestep",   update->ntimestep);
-        fh.Put<int>("nprocs",      nprocs);
+        internal->fh.Put<uint64_t>("ntimestep", update->ntimestep);
+        internal->fh.Put<int>("nprocs", nprocs);
 
-        fh.Put<double>("boxxlo", boxxlo);
-        fh.Put<double>("boxxhi", boxxhi);
-        fh.Put<double>("boxylo", boxylo);
-        fh.Put<double>("boxyhi", boxyhi);
-        fh.Put<double>("boxzlo", boxzlo);
-        fh.Put<double>("boxzhi", boxzhi);
+        internal->fh.Put<double>("boxxlo", boxxlo);
+        internal->fh.Put<double>("boxxhi", boxxhi);
+        internal->fh.Put<double>("boxylo", boxylo);
+        internal->fh.Put<double>("boxyhi", boxyhi);
+        internal->fh.Put<double>("boxzlo", boxzlo);
+        internal->fh.Put<double>("boxzhi", boxzhi);
 
         if (domain->triclinic) {
-            fh.Put<double>("boxxy", boxxy);
-            fh.Put<double>("boxxz", boxxz);
-            fh.Put<double>("boxyz", boxyz);
+            internal->fh.Put<double>("boxxy", boxxy);
+            internal->fh.Put<double>("boxxz", boxxz);
+            internal->fh.Put<double>("boxyz", boxyz);
         }
     }
-    // Everyone needs to write scalar variables that are used as dimensions and offsets of arrays
-    fh.Put<uint64_t>("natoms",   ntotal);
-    fh.Put<int>("ncolumns", size_one);
-    fh.Put<uint64_t>("nme",      bnme);
-    fh.Put<uint64_t>("offset",   atomOffset);
+    // Everyone needs to write scalar variables that are used as dimensions and
+    // offsets of arrays
+    internal->fh.Put<uint64_t>("natoms", ntotal);
+    internal->fh.Put<int>("ncolumns", size_one);
+    internal->fh.Put<uint64_t>("nme", bnme);
+    internal->fh.Put<uint64_t>("offset", atomOffset);
     // now write the atoms
-    fh.Put<double>("atoms",    buf);
-    fh.EndStep();// I/O will happen now...
+    internal->fh.Put<double>("atoms", buf);
+    internal->fh.EndStep(); // I/O will happen now...
 
-    if (multifile)
-    {
-        fh.Close();
+    if (multifile) {
+        internal->fh.Close();
     }
 }
 
@@ -246,43 +314,49 @@ void DumpCustomADIOS::init_style()
 
     domain->boundary_string(boundstr);
 
-    // remove % from filename since ADIOS always writes a global file with data/metadata
+    // remove % from filename since ADIOS always writes a global file with
+    // data/metadata
     int len = strlen(filename);
-    char *ptr = strchr(filename,'%');
+    char *ptr = strchr(filename, '%');
     if (ptr) {
         *ptr = '\0';
-        char *s = new char[len-1];
-        sprintf(s,"%s%s",filename,ptr+1);
-        strncpy(filename,s,len);
+        char *s = new char[len - 1];
+        sprintf(s, "%s%s", filename, ptr + 1);
+        strncpy(filename, s, len);
     }
 
-    /* The next four loops are copied from dump_custom_mpiio, but nothing is done with them.
+    /* The next four loops are copied from dump_custom_mpiio, but nothing is
+     * done with them.
      * It is unclear why we need them here.
-     * For metadata, variable[] will be written out as an ADIOS attribute if nvariable>0
+     * For metadata, variable[] will be written out as an ADIOS attribute if
+     * nvariable>0
      */
     // find current ptr for each compute,fix,variable
     // check that fix frequency is acceptable
     int icompute;
     for (int i = 0; i < ncompute; i++) {
         icompute = modify->find_compute(id_compute[i]);
-        if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
+        if (icompute < 0)
+            error->all(FLERR, "Could not find dump custom compute ID");
         compute[i] = modify->compute[icompute];
     }
 
     int ifix;
     for (int i = 0; i < nfix; i++) {
         ifix = modify->find_fix(id_fix[i]);
-        if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
+        if (ifix < 0)
+            error->all(FLERR, "Could not find dump custom fix ID");
         fix[i] = modify->fix[ifix];
         if (nevery % modify->fix[ifix]->peratom_freq)
-            error->all(FLERR,"Dump custom and fix not computed at compatible times");
+            error->all(FLERR,
+                       "Dump custom and fix not computed at compatible times");
     }
 
     int ivariable;
     for (int i = 0; i < nvariable; i++) {
         ivariable = input->variable->find(id_variable[i]);
         if (ivariable < 0)
-            error->all(FLERR,"Could not find dump custom variable name");
+            error->all(FLERR, "Could not find dump custom variable name");
         variable[i] = ivariable;
     }
 
@@ -290,65 +364,71 @@ void DumpCustomADIOS::init_style()
     if (iregion >= 0) {
         iregion = domain->find_region(idregion);
         if (iregion == -1)
-            error->all(FLERR,"Region ID for dump custom does not exist");
+            error->all(FLERR, "Region ID for dump custom does not exist");
     }
 
-    /* Define the group of variables for the atom style here since it's a fixed set */
-    io = ad->DeclareIO(ioName);
-    if (!io.InConfigFile())
-    {
+    /* Define the group of variables for the atom style here since it's a fixed
+     * set */
+    internal->io = internal->ad->DeclareIO(internal->ioName);
+    if (!internal->io.InConfigFile()) {
         // if not defined by user, we can change the default settings
         // BPFile is the default writer
-        io.SetEngine("BPFile");
+        internal->io.SetEngine("BPFile");
         int num_aggregators = multiproc;
         if (num_aggregators == 0)
             num_aggregators = 1;
         char nstreams[128];
-        sprintf (nstreams, "%d", num_aggregators);
-        io.SetParameters({{"substreams", nstreams}});
-        if (me==0 && screen) fprintf(screen, "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", filename, nstreams);
+        sprintf(nstreams, "%d", num_aggregators);
+        internal->io.SetParameters({{"substreams", nstreams}});
+        if (me == 0 && screen)
+            fprintf(
+                screen,
+                "ADIOS method for %s is n-to-m (aggregation with %s writers)\n",
+                filename, nstreams);
     }
 
+    internal->io.DefineVariable<uint64_t>("ntimestep");
+    internal->io.DefineVariable<uint64_t>("natoms");
 
-    io.DefineVariable<uint64_t>("ntimestep");
-    io.DefineVariable<uint64_t>("natoms");
+    internal->io.DefineVariable<int>("nprocs");
+    internal->io.DefineVariable<int>("ncolumns");
 
-    io.DefineVariable<int>("nprocs");
-    io.DefineVariable<int>("ncolumns");
+    internal->io.DefineVariable<double>("boxxlo");
+    internal->io.DefineVariable<double>("boxxhi");
+    internal->io.DefineVariable<double>("boxylo");
+    internal->io.DefineVariable<double>("boxyhi");
+    internal->io.DefineVariable<double>("boxzlo");
+    internal->io.DefineVariable<double>("boxzhi");
 
-    io.DefineVariable<double>("boxxlo");
-    io.DefineVariable<double>("boxxhi");
-    io.DefineVariable<double>("boxylo");
-    io.DefineVariable<double>("boxyhi");
-    io.DefineVariable<double>("boxzlo");
-    io.DefineVariable<double>("boxzhi");
+    internal->io.DefineVariable<double>("boxxy");
+    internal->io.DefineVariable<double>("boxxz");
+    internal->io.DefineVariable<double>("boxyz");
 
-    io.DefineVariable<double>("boxxy");
-    io.DefineVariable<double>("boxxz");
-    io.DefineVariable<double>("boxyz");
+    internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
 
-    io.DefineAttribute<int>("triclinic",  domain->triclinic);
-
-    int *boundaryptr = reinterpret_cast<int*>(domain->boundary);
-    io.DefineAttribute<int>("boundary", boundaryptr, 6);
+    int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
+    internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
 
     size_t nColumns = static_cast<size_t>(size_one);
-    io.DefineAttribute<std::string>("columns",  columnNames.data(), nColumns);
-    io.DefineAttribute<std::string>("columnstr", columns);
-    io.DefineAttribute<std::string>("boundarystr",  boundstr);
-    io.DefineAttribute<std::string>("LAMMPS/dump_style",  "atom");
-    io.DefineAttribute<std::string>("LAMMPS/version",  universe->version);
-    io.DefineAttribute<std::string>("LAMMPS/num_ver",  universe->num_ver);
+    internal->io.DefineAttribute<std::string>(
+        "columns", internal->columnNames.data(), nColumns);
+    internal->io.DefineAttribute<std::string>("columnstr", columns);
+    internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
+    internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
+    internal->io.DefineAttribute<std::string>("LAMMPS/version",
+                                              universe->version);
+    internal->io.DefineAttribute<std::string>("LAMMPS/num_ver",
+                                              universe->num_ver);
 
-    io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim}); // local dimension variable
-    io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim}); // local dimension variable
+    internal->io.DefineVariable<uint64_t>(
+        "nme", {adios2::LocalValueDim}); // local dimension variable
+    internal->io.DefineVariable<uint64_t>(
+        "offset", {adios2::LocalValueDim}); // local dimension variable
 
     // atom table size is not known at the moment
     // it will be correctly defined at the moment of write
     size_t UnknownSizeYet = 1;
-    varAtoms = io.DefineVariable<double>("atoms", 
-                                         {UnknownSizeYet,nColumns}, 
-                                         {UnknownSizeYet, 0}, 
-                                         {UnknownSizeYet,nColumns});
-
+    internal->varAtoms = internal->io.DefineVariable<double>(
+        "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0},
+        {UnknownSizeYet, nColumns});
 }
diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h
index 2461e20b2e..d5d41eb8c7 100644
--- a/src/USER-ADIOS/dump_custom_adios.h
+++ b/src/USER-ADIOS/dump_custom_adios.h
@@ -12,83 +12,76 @@
 ------------------------------------------------------------------------- */
 
 #ifdef DUMP_CLASS
-
-DumpStyle(custom/adios,DumpCustomADIOS)
-
+// clang-format off
+DumpStyle(custom/adios, DumpCustomADIOS)
+// clang-format on
 #else
 
 #ifndef LMP_DUMP_CUSTOM_ADIOS_H
 #define LMP_DUMP_CUSTOM_ADIOS_H
 
 #include "dump_custom.h"
-#include <stdlib.h>
-#include <stdint.h>
-#include "adios2.h"
 
-namespace LAMMPS_NS {
+namespace LAMMPS_NS
+{
 
-class DumpCustomADIOS : public DumpCustom {
- public:
-  DumpCustomADIOS(class LAMMPS *, int, char **);
-  virtual ~DumpCustomADIOS();
+class DumpCustomADIOSInternal;
 
- protected:
+class DumpCustomADIOS : public DumpCustom
+{
+public:
+    DumpCustomADIOS(class LAMMPS *, int, char **);
+    virtual ~DumpCustomADIOS();
 
-  const std::string ioName="custom";   // name of adios group, referrable in adios2_config.xml
-  adios2::ADIOS *ad = nullptr; // adios object
-  adios2::IO io;    // adios group of variables and attributes in this dump
-  adios2::Engine fh; // adios file/stream handle object
-  adios2::Variable<double> varAtoms; // one ADIOS output variable we need to change
-  uint64_t groupsize; // pre-calculate # of bytes written per processor in a step before writing anything
-  std::vector<std::string>columnNames; // list of column names for the atom table (individual list of 'columns' string)
-
-  virtual void openfile();
-  virtual void write();
-  virtual void init_style();
+protected:
+    virtual void openfile();
+    virtual void write();
+    virtual void init_style();
 
+private:
+    DumpCustomADIOSInternal *internal;
 };
-
 }
 
 #endif
 #endif
 
-/* ERROR/WARNING messages:
+    /* ERROR/WARNING messages:
 
-E: Cannot open dump file %s
+    E: Cannot open dump file %s
 
-The output file for the dump command cannot be opened.  Check that the
-path and name are correct.
+    The output file for the dump command cannot be opened.  Check that the
+    path and name are correct.
 
-E: Too much per-proc info for dump
+    E: Too much per-proc info for dump
 
-Number of local atoms times number of columns must fit in a 32-bit
-integer for dump.
+    Number of local atoms times number of columns must fit in a 32-bit
+    integer for dump.
 
-E: Dump_modify format string is too short
+    E: Dump_modify format string is too short
 
-There are more fields to be dumped in a line of output than your
-format string specifies.
+    There are more fields to be dumped in a line of output than your
+    format string specifies.
 
-E: Could not find dump custom compute ID
+    E: Could not find dump custom compute ID
 
-Self-explanatory.
+    Self-explanatory.
 
-E: Could not find dump custom fix ID
+    E: Could not find dump custom fix ID
 
-Self-explanatory.
+    Self-explanatory.
 
-E: Dump custom and fix not computed at compatible times
+    E: Dump custom and fix not computed at compatible times
 
-The fix must produce per-atom quantities on timesteps that dump custom
-needs them.
+    The fix must produce per-atom quantities on timesteps that dump custom
+    needs them.
 
-E: Could not find dump custom variable name
+    E: Could not find dump custom variable name
 
-Self-explanatory.
+    Self-explanatory.
 
-E: Region ID for dump custom does not exist
+    E: Region ID for dump custom does not exist
 
-Self-explanatory.
+    Self-explanatory.
 
-*/
+    */

From 75fe967876cfc49538624693383cb5b8c575a469 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Sun, 10 Feb 2019 19:19:49 -0500
Subject: [PATCH 348/405] remove fluff about adios in CMakeLists.txt.

---
 cmake/CMakeLists.txt | 10 +---------
 1 file changed, 1 insertion(+), 9 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index e5d362fe52..69f56e0216 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -2,15 +2,7 @@
 # CMake build system
 # This file is part of LAMMPS
 # Created by Christoph Junghans and Richard Berger
-if(PKG_USER-ADIOS)
-  message(STATUS "Force newer standards because of using ADIOS")
-  cmake_minimum_required(VERSION 3.6)
-  # Force C++11 and C99
-  set(CMAKE_CXX_STANDARD 11)
-  set(CMAKE_CXX_STANDARD_REQUIRED True)
-else()
-  cmake_minimum_required(VERSION 2.8.12)
-endif()
+cmake_minimum_required(VERSION 2.8.12)
 
 project(lammps CXX)
 set(SOVERSION 0)

From 1179beb54330b061d84ecaea61e2586ae09b72e7 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 20 Feb 2019 14:42:28 -0500
Subject: [PATCH 349/405] Makefile build support for USER-ADIOS and build
 documentation

---
 doc/src/Build_extras.txt     | 23 ++++++++++
 doc/src/Build_package.txt    |  1 +
 doc/src/Packages_details.txt | 26 +++++++++++
 doc/src/Packages_user.txt    |  1 +
 src/Makefile                 |  2 +-
 src/USER-ADIOS/Install.sh    | 86 +++++++++++++++++++-----------------
 6 files changed, 97 insertions(+), 42 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 09841bd9d4..4a12930304 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -37,6 +37,7 @@ This is the list of packages that may require additional steps.
 "POEMS"_#poems,
 "PYTHON"_#python,
 "VORONOI"_#voronoi,
+"USER-ADIOS"_#user-adios,
 "USER-ATC"_#user-atc,
 "USER-AWPMD"_#user-awpmd,
 "USER-COLVARS"_#user-colvars,
@@ -576,6 +577,28 @@ the lib/voronoi/Makefile.lammps file.
 
 :line
 
+USER-ADIOS package :h4,link(user-adios)
+
+The USER-ADIOS package requires the "ADIOS I/O library"_https://github.com/ornladios/ADIOS2, version 2.3.1 or newer.
+Make sure that you have ADIOS built with/without MPI if you build LAMMPS with/without MPI, respectively.
+
+[CMake build]:
+
+-D ADIOS2_DIR=path        # path is where ADIOS 2.x is installed
+-D PKG_USER-ADIOS=yes     :pre
+
+[Traditional make]:
+
+Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there is nothing else to do:
+
+make yes-user-adios                       :pre
+
+otherwise, set ADIOS2_DIR environment variable when turning on the package:
+
+ADIOS2_DIR=path make yes-user-adios   # path is where ADIOS 2.x is installed :pre
+
+:line
+
 USER-ATC package :h4,link(user-atc)
 
 The USER-ATC package requires the MANYBODY package also be installed.
diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt
index 01c82d724e..c5eca96edb 100644
--- a/doc/src/Build_package.txt
+++ b/doc/src/Build_package.txt
@@ -48,6 +48,7 @@ packages:
 "POEMS"_Build_extras.html#poems,
 "PYTHON"_Build_extras.html#python,
 "VORONOI"_Build_extras.html#voronoi,
+"USER-ADIOS"_Build_extras.html#user-adios,
 "USER-ATC"_Build_extras.html#user-atc,
 "USER-AWPMD"_Build_extras.html#user-awpmd,
 "USER-COLVARS"_Build_extras.html#user-colvars,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 7d3d6d13e2..4e3fd1968f 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -63,6 +63,7 @@ as contained in the file name.
 "SRD"_#PKG-SRD,
 "VORONOI"_#PKG-VORONOI :tb(c=6,ea=c)
 
+"USER-ADIOS"_#PKG-USER-ADIOS,
 "USER-ATC"_#PKG-USER-ATC,
 "USER-AWPMD"_#PKG-USER-AWPMD,
 "USER-BOCS"_#PKG-USER-BOCS,
@@ -975,6 +976,31 @@ examples/voronoi :ul
 
 :line
 
+USER-ADIOS package :link(PKG-USER-ADIOS),h4
+
+[Contents:]
+
+ADIOS is a high-performance I/O library. This package implements the 
+dump "atom/adios" and dump "custom/adios" commands to write data using
+the ADIOS library. 
+
+[Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team.
+
+[Install:]
+
+This package has "specific installation
+instructions"_Build_extras.html#user-adios on the "Build
+extras"_Build_extras.html doc page.
+
+[Supporting info:]
+
+src/USER-ADIOS: filenames -> commands
+src/USER-ADIOS/README
+examples/USER/adios
+https://github.com/ornladios/ADIOS2 :ul
+
+:line
+
 USER-ATC package :link(PKG-USER-ATC),h4
 
 [Contents:]
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index 4a702e971f..4210f617ef 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -38,6 +38,7 @@ int = internal library: provided with LAMMPS, but you may need to build it
 ext = external library: you will need to download and install it on your machine :ul
 
 Package, Description, Doc page, Example, Library
+"USER-ADIOS"_Packages_details.html#PKG-USER-ADIOS, dump output via ADIOS, "dump adios"_dump_adios.html, USER/adios, ext
 "USER-ATC"_Packages_details.html#PKG-USER-ATC, Atom-to-Continuum coupling, "fix atc"_fix_atc.html, USER/atc, int
 "USER-AWPMD"_Packages_details.html#PKG-USER-AWPMD, wave packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int
 "USER-BOCS"_Packages_details.html#PKG-USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, no
diff --git a/src/Makefile b/src/Makefile
index 1f0a294e8a..3e224cd6ab 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -58,7 +58,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
 	  molecule mpiio mscg opt peri poems \
 	  python qeq replica rigid shock snap spin srd voronoi
 
-PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
+PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
 	   user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
 	   user-intel user-lb user-manifold user-meamc user-meso \
 	   user-mgpt user-misc user-mofff user-molfile \
diff --git a/src/USER-ADIOS/Install.sh b/src/USER-ADIOS/Install.sh
index cae755406b..8ea971c233 100644
--- a/src/USER-ADIOS/Install.sh
+++ b/src/USER-ADIOS/Install.sh
@@ -30,60 +30,64 @@ done
 
 if (test $1 = 1) then
 
-#  if (test -z "$ADIOS_DIR") then
-#    if command -v adios_config; then 
-#        ADIOS_DIR=`adios_config -d`
-#    else
-#      echo "ERROR: ADIOS_DIR environment variable needs to point to ADIOS" \
-#           " installation directory or adios_config should be in PATH"
-#    fi
-#  fi
-#  ADIOS_INC=-I${ADIOS_DIR}/include
-#  ADIOS_LIB=`${ADIOS_DIR}/bin/adios_config -l`
-#  
-#  echo "adios_SYSINC=${ADIOS_INC}
-#adios_SYSLIB=${ADIOS_LIB}
-#adios_SYSPATH=${ADIOS_DIR}
-#" > ../Makefile.adios 
-
-
-  if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package
-    sed -i -e 's/-DLMP_ADIOS //g' ../Makefile.package
-    sed -i -e '/^adios_SYS.*$/d' ../Makefile.package
-#    sed -i -e '4 i \
-#adios_SYSINC='"${ADIOS_INC}"'
-#' ../Makefile.package
-#    sed -i -e '5 i \
-#adios_SYSLIB='"${ADIOS_LIB}"'
-#' ../Makefile.package
-#    sed -i -e '6 i \
-#adios_SYSPATH='"${ADIOS_DIR}"'
-#' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_ADIOS |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(adios_SYSINC) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(adios_SYSLIB) |' ../Makefile.package
-    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(adios_SYSPATH) |' ../Makefile.package
+  CONFIGSCRIPT=none
+  if ( test `which adios2-config` ) then
+    CONFIGSCRIPT=adios2-config
+  elif ( ! test -z "$ADIOS2_DIR" ) then
+    if ( test `which $ADIOS2_DIR/bin/adios2-config` ) then
+      CONFIGSCRIPT=$ADIOS2_DIR/bin/adios2-config
+    else
+      echo "ERROR: ADIOS2_DIR environment variable is set but" \
+           "\$ADIOS2_DIR/bin/adios2-config does not exist"
+    fi
+  elif ( ! test -z "$ADIOS_DIR" ) then
+    if ( test `which $ADIOS_DIR/bin/adios2-config` ) then
+      CONFIGSCRIPT=$ADIOS_DIR/bin/adios2-config
+    else
+      echo "ERROR: ADIOS_DIR environment variable is set but" \
+           "\$ADIOS_DIR/bin/adios2-config does not exist"
+    fi
+  else
+    echo "ERROR: ADIOS2_DIR environment variable must point to ADIOS 2.x" \
+         "installation directory or adios2-config should be in PATH"
   fi
 
-  if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*adios.*$/d' ../Makefile.package.settings
-    # multiline form needed for BSD sed on Macs
-    sed -i -e '4 i \
-include ..\/..\/lib\/adios\/Makefile.lammps
+  if [ "$CONFIGSCRIPT" != "none" ]; then 
+    ADIOS2_INC=`$CONFIGSCRIPT --cxx-flags`
+    ADIOS2_LIB=`$CONFIGSCRIPT --cxx-libs`
+  
+    echo "adios_SYSINC=${ADIOS2_INC}
+adios_SYSLIB=${ADIOS2_LIB}
+" > Makefile.lammps
+
+
+    if (test -e ../Makefile.package) then
+      sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package
+      sed -i -e '/^adios_SYS.*$/d' ../Makefile.package
+      sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(adios_SYSINC) |' ../Makefile.package
+      sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(adios_SYSLIB) |' ../Makefile.package
+    fi
+
+    if (test -e ../Makefile.package.settings) then
+      sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings
+      # multiline form needed for BSD sed on Macs
+      sed -i -e '4 i \
+include ../USER-ADIOS/Makefile.lammps
 ' ../Makefile.package.settings
+    fi
   fi
 
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package
-    sed -i -e 's/-DLMP_ADIOS //g' ../Makefile.package
     sed -i -e '/^adios_SYS.*$/d' ../Makefile.package
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*adios.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings
   fi
 
+  rm -f Makefile.lammps
+
 fi

From 2de01cef45519adbc57edad6dd038aaa42fecef0 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 20 Feb 2019 16:21:07 -0500
Subject: [PATCH 350/405] Dump atom/adios and dump custom/adios command
 notifications

---
 doc/src/Commands_all.txt             |  1 +
 doc/src/commands_list.txt            |  1 +
 doc/src/dump.txt                     |  5 +-
 doc/src/dump_adios.txt               | 73 ++++++++++++++++++++++++++++
 examples/USER/adios/in.adios_balance |  1 +
 5 files changed, 80 insertions(+), 1 deletion(-)
 create mode 100644 doc/src/dump_adios.txt

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index f137ccffd9..e6f364f2c9 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -48,6 +48,7 @@ An alphabetic list of all general LAMMPS commands.
 "dimension"_dimension.html,
 "displace_atoms"_displace_atoms.html,
 "dump"_dump.html,
+"dump adios"_dump_adios.html,
 "dump image"_dump_image.html,
 "dump_modify"_dump_modify.html,
 "dump movie"_dump_image.html,
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index 78fa9fbf87..9b3185bda8 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -32,6 +32,7 @@ Commands :h1
    dimension
    displace_atoms
    dump
+   dump_adios
    dump_cfg_uef
    dump_h5md
    dump_image
diff --git a/doc/src/dump.txt b/doc/src/dump.txt
index 9999f5bbff..a776ff70fc 100644
--- a/doc/src/dump.txt
+++ b/doc/src/dump.txt
@@ -13,6 +13,7 @@ dump command :h3
 "dump netcdf"_dump_netcdf.html command :h3
 "dump image"_dump_image.html command :h3
 "dump movie"_dump_image.html command :h3
+"dump adios"_dump_adios.html command :h3
 
 [Syntax:]
 
@@ -27,10 +28,12 @@ args = list of arguments for a particular style :l
   {atom} args = none
   {atom/gz} args = none
   {atom/mpiio} args = none
+  {atom/adios} args = none,  discussed on "dump adios"_dump_adios.html doc page
   {cfg} args = same as {custom} args, see below
   {cfg/gz} args = same as {custom} args, see below
   {cfg/mpiio} args = same as {custom} args, see below
   {custom}, {custom/gz}, {custom/mpiio} args = see below
+  {custom/adios} args = same as {custom} args, discussed on "dump adios"_dump_adios.html doc page
   {dcd} args = none
   {h5md} args = discussed on "dump h5md"_dump_h5md.html doc page
   {image} args = discussed on "dump image"_dump_image.html doc page
@@ -653,7 +656,7 @@ package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"dump h5md"_dump_h5md.html, "dump image"_dump_image.html,
+"dump adios"_dump_adios.html "dump h5md"_dump_h5md.html, "dump image"_dump_image.html,
 "dump molfile"_dump_molfile.html, "dump_modify"_dump_modify.html,
 "undump"_undump.html
 
diff --git a/doc/src/dump_adios.txt b/doc/src/dump_adios.txt
new file mode 100644
index 0000000000..d6424d664a
--- /dev/null
+++ b/doc/src/dump_adios.txt
@@ -0,0 +1,73 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+dump atoms/adios  command :h3
+dump custom/adios command :h3
+
+[Syntax:]
+
+dump ID group-ID atoms/adios N file.bp :pre
+dump ID group-ID custom/adios N file.bp args :pre
+
+ID = user-assigned name for the dump :ulb,l
+group-ID = ID of the group of atoms to be imaged :l
+adios = style of dump command (other styles {atom} or {cfg} or {dcd} or {xtc} or {xyz} or {local} or {custom} are discussed on the "dump"_dump.html doc page) :l
+N = dump every this many timesteps :l
+file.bp = name of file/stream to write to :l
+args = same options as in "{dump custom}"_dump.html command :l
+:ule
+
+
+[Examples:]
+
+dump adios1 all atom/adios   100 atoms.bp 
+dump 4a     all custom/adios 100 dump_adios.bp id v_p x y z
+dump 2 subgroup custom/adios 100 dump_adios.bp mass type xs ys zs vx vy vz :pre
+
+[Description:]
+
+Dump a snapshot of atom coordinates every N timesteps in the
+"ADIOS"_adios based "BP" file format, or using different I/O solutions in ADIOS, 
+to a stream that can be read on-line by another program.
+ADIOS-BP files are binary, portable and self-describing.
+
+:link(adios,https://github.com/ornladios/ADIOS2)
+
+
+[Use from write_dump:]
+
+It is possible to use these dump styles with the
+"write_dump"_write_dump.html command.  In this case, the sub-intervals
+must not be set at all.  The write_dump command can be used to
+create a new file at each individual dump. 
+
+dump 4     all atom/adios 100 dump.bp
+write_dump all atom/adios singledump.bp :pre
+
+:line
+
+[Restrictions:]
+
+The number of atoms per snapshot CAN change with the adios style.
+When using the ADIOS tool 'bpls' to list the content of a .bp file,
+bpls will print "__" for the size of the output table indicating that
+its size is changing every step. 
+
+The {atom/adios} and {custom/adios} dump styles are part of the USER-adios package. 
+They are only enabled if LAMMPS was built with that package. See the 
+"Build package"_Build_package.html doc page for more info. 
+
+
+:line
+
+[Related commands:]
+
+"dump"_dump.html, "dump_modify"_dump_modify.html, "undump"_undump.html
+
+:line
+
diff --git a/examples/USER/adios/in.adios_balance b/examples/USER/adios/in.adios_balance
index b44870afbb..d89ae52b41 100644
--- a/examples/USER/adios/in.adios_balance
+++ b/examples/USER/adios/in.adios_balance
@@ -54,3 +54,4 @@ thermo_style    custom step temp epair press f_10[3] f_10
 thermo          100                
 
 run		200
+write_dump      all atom/adios balance_atom_final.bp 

From a5f20305d49667d0815eed056064a55142694e96 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 20 Feb 2019 16:28:51 -0500
Subject: [PATCH 351/405] Add user-adios to PACKLIB and PACKEXT

---
 src/Makefile | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index 3e224cd6ab..f954d84e5d 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -68,7 +68,7 @@ PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-c
 
 PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \
 	  python voronoi \
-	  user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
+	  user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
 	  user-netcdf user-plumed user-qmmm user-quip user-scafacos \
 	  user-smd user-vtk
 
@@ -77,7 +77,7 @@ PACKSYS = compress mpiio python user-lb
 PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars
 
 PACKEXT = kim latte mscg voronoi \
-	  user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \
+	  user-adios user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \
 	  user-smd user-vtk
 
 PACKALL = $(PACKAGE) $(PACKUSER)

From 3ad268739b003e6168eeb89920707a0b5c0393d6 Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 20 Feb 2019 17:02:48 -0500
Subject: [PATCH 352/405] Add dump adios to PDF build. Update example config
 with better documentation

---
 doc/src/dump_adios.txt                | 2 +-
 doc/src/lammps.book                   | 1 +
 examples/USER/adios/adios2_config.xml | 9 +++++++++
 3 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/doc/src/dump_adios.txt b/doc/src/dump_adios.txt
index d6424d664a..3d08d6c13a 100644
--- a/doc/src/dump_adios.txt
+++ b/doc/src/dump_adios.txt
@@ -55,7 +55,7 @@ write_dump all atom/adios singledump.bp :pre
 
 The number of atoms per snapshot CAN change with the adios style.
 When using the ADIOS tool 'bpls' to list the content of a .bp file,
-bpls will print "__" for the size of the output table indicating that
+bpls will print {__} for the size of the output table indicating that
 its size is changing every step. 
 
 The {atom/adios} and {custom/adios} dump styles are part of the USER-adios package. 
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 02a55e3810..d15d287742 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -150,6 +150,7 @@ dielectric.html
 dimension.html
 displace_atoms.html
 dump.html
+dump_adios.html
 dump_h5md.html
 dump_image.html
 dump_modify.html
diff --git a/examples/USER/adios/adios2_config.xml b/examples/USER/adios/adios2_config.xml
index 7462731d43..4b9cd9b9b5 100644
--- a/examples/USER/adios/adios2_config.xml
+++ b/examples/USER/adios/adios2_config.xml
@@ -6,8 +6,15 @@
         <engine type="BPFile">
             <parameter key="substreams" value="10"/>
         </engine>
+
         <engine type="HDF5">
 
+
+        The 'substreams' parameter in BPFile controls how many 
+        files on disk are created. This number should be proportional 
+        to the number of servers in the parallel file system, 
+        NOT to the number of processes. 
+        substreams=1 is generally a very inefficient setting for large parallel runs.
     -->
 
     <!--====================================================
@@ -16,6 +23,7 @@
 
     <io name="atom">
         <engine type="BPFile">
+            <parameter key="substreams" value="1"/>
         </engine>
     </io>
 
@@ -25,6 +33,7 @@
 
     <io name="custom">
         <engine type="BPFile">
+            <parameter key="substreams" value="1"/>
         </engine>
     </io>
 

From b38033bc590a4131978b6eb1dfa957aed346552f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Thu, 21 Feb 2019 01:07:46 +0100
Subject: [PATCH 353/405] Fixed bug in lammps_scatter_atoms_subset...

 - ids was ignored for the single-value integer arrays (e.g. type, id, ...)
---
 src/library.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 429dd14cd9..d8c55159a2 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1363,9 +1363,11 @@ void lammps_scatter_atoms_subset(void *ptr, char *name,
       int *dptr = (int *) data;
 
       if (count == 1) {
-        for (i = 0; i < ndata; i++)
-          if ((m = lmp->atom->map(i+1)) >= 0)
+        for (i = 0; i < ndata; i++) {
+          id = ids[i];
+          if ((m = lmp->atom->map(id)) >= 0)
             vector[m] = dptr[i];
+        }
 
       } else if (imgpack) {
         for (i = 0; i < ndata; i++) {

From de29763d1a0604e91d4eb0de0e24681d0cea055f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Feb 2019 17:11:54 -0500
Subject: [PATCH 354/405] new attempt at the create_atoms optimization for
 small regions in large boxes

this passes the test input with the rotated lattice
---
 src/create_atoms.cpp | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ba04de026d..cb0da42970 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -705,6 +705,26 @@ void CreateAtoms::add_lattice()
     bboxlo[2] = domain->sublo[2]; bboxhi[2] = domain->subhi[2];
   } else domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi);
 
+  // narrow down the subbox by the bounding box of the given region, if available.
+  // for small regions in large boxes, this can result in a significant speedup
+
+  if ((style == REGION) && domain->regions[nregion]->bboxflag) {
+
+    const double rxmin = domain->regions[nregion]->extent_xlo;
+    const double rxmax = domain->regions[nregion]->extent_xhi;
+    const double rymin = domain->regions[nregion]->extent_ylo;
+    const double rymax = domain->regions[nregion]->extent_yhi;
+    const double rzmin = domain->regions[nregion]->extent_zlo;
+    const double rzmax = domain->regions[nregion]->extent_zhi;
+
+    if (rxmin > bboxlo[0]) bboxlo[0] = (rxmin > bboxhi[0]) ? bboxhi[0] : rxmin;
+    if (rxmax < bboxhi[0]) bboxhi[0] = (rxmax < bboxlo[0]) ? bboxlo[0] : rxmax;
+    if (rymin > bboxlo[1]) bboxlo[1] = (rymin > bboxhi[1]) ? bboxhi[1] : rymin;
+    if (rymax < bboxhi[1]) bboxhi[1] = (rymax < bboxlo[1]) ? bboxlo[1] : rymax;
+    if (rzmin > bboxlo[2]) bboxlo[2] = (rzmin > bboxhi[2]) ? bboxhi[2] : rzmin;
+    if (rzmax < bboxhi[2]) bboxhi[2] = (rzmax < bboxlo[2]) ? bboxlo[2] : rzmax;
+  }
+
   double xmin,ymin,zmin,xmax,ymax,zmax;
   xmin = ymin = zmin = BIG;
   xmax = ymax = zmax = -BIG;

From 9178b9446a651629c5cbabda982a2acf9a733a78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Feb 2019 19:50:50 -0500
Subject: [PATCH 355/405] remove trailing whitespace

---
 doc/src/dump_adios.txt | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/doc/src/dump_adios.txt b/doc/src/dump_adios.txt
index 3d08d6c13a..7425264ea4 100644
--- a/doc/src/dump_adios.txt
+++ b/doc/src/dump_adios.txt
@@ -25,14 +25,14 @@ args = same options as in "{dump custom}"_dump.html command :l
 
 [Examples:]
 
-dump adios1 all atom/adios   100 atoms.bp 
+dump adios1 all atom/adios   100 atoms.bp
 dump 4a     all custom/adios 100 dump_adios.bp id v_p x y z
 dump 2 subgroup custom/adios 100 dump_adios.bp mass type xs ys zs vx vy vz :pre
 
 [Description:]
 
 Dump a snapshot of atom coordinates every N timesteps in the
-"ADIOS"_adios based "BP" file format, or using different I/O solutions in ADIOS, 
+"ADIOS"_adios based "BP" file format, or using different I/O solutions in ADIOS,
 to a stream that can be read on-line by another program.
 ADIOS-BP files are binary, portable and self-describing.
 
@@ -44,7 +44,7 @@ ADIOS-BP files are binary, portable and self-describing.
 It is possible to use these dump styles with the
 "write_dump"_write_dump.html command.  In this case, the sub-intervals
 must not be set at all.  The write_dump command can be used to
-create a new file at each individual dump. 
+create a new file at each individual dump.
 
 dump 4     all atom/adios 100 dump.bp
 write_dump all atom/adios singledump.bp :pre
@@ -56,11 +56,11 @@ write_dump all atom/adios singledump.bp :pre
 The number of atoms per snapshot CAN change with the adios style.
 When using the ADIOS tool 'bpls' to list the content of a .bp file,
 bpls will print {__} for the size of the output table indicating that
-its size is changing every step. 
+its size is changing every step.
 
-The {atom/adios} and {custom/adios} dump styles are part of the USER-adios package. 
-They are only enabled if LAMMPS was built with that package. See the 
-"Build package"_Build_package.html doc page for more info. 
+The {atom/adios} and {custom/adios} dump styles are part of the USER-adios package.
+They are only enabled if LAMMPS was built with that package. See the
+"Build package"_Build_package.html doc page for more info.
 
 
 :line

From 9bec93faa93d57d3dbf707ed6d43700d207b310a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Feb 2019 19:51:18 -0500
Subject: [PATCH 356/405] update spell-checking false positives for USER-ADIOS
 package

---
 doc/utils/sphinx-config/false_positives.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 5844dd3454..9919d00829 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -251,6 +251,8 @@ Botero
 Botu
 Bouguet
 boxcolor
+bp
+bpls
 bpclermont
 br
 Branduardi
@@ -2083,6 +2085,7 @@ Pmolrotate
 Pmoltrans
 pN
 png
+Podhorszki
 Poiseuille
 Polak
 polarizabilities

From c4d081b507ae15d80e72bfd8488d0a3f7624cbbb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 14:16:36 -0500
Subject: [PATCH 357/405] hide output to stderr when looking for adios-config.
 we only need the error status.

---
 src/USER-ADIOS/Install.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-ADIOS/Install.sh b/src/USER-ADIOS/Install.sh
index 8ea971c233..434df14f60 100644
--- a/src/USER-ADIOS/Install.sh
+++ b/src/USER-ADIOS/Install.sh
@@ -31,7 +31,7 @@ done
 if (test $1 = 1) then
 
   CONFIGSCRIPT=none
-  if ( test `which adios2-config` ) then
+  if ( test `which adios2-config 2>> /dev/null` ) then
     CONFIGSCRIPT=adios2-config
   elif ( ! test -z "$ADIOS2_DIR" ) then
     if ( test `which $ADIOS2_DIR/bin/adios2-config` ) then
@@ -55,7 +55,7 @@ if (test $1 = 1) then
   if [ "$CONFIGSCRIPT" != "none" ]; then 
     ADIOS2_INC=`$CONFIGSCRIPT --cxx-flags`
     ADIOS2_LIB=`$CONFIGSCRIPT --cxx-libs`
-  
+
     echo "adios_SYSINC=${ADIOS2_INC}
 adios_SYSLIB=${ADIOS2_LIB}
 " > Makefile.lammps

From 0efc3765f82ba9f3ba61269c821161e211c9ea76 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 14:57:25 -0500
Subject: [PATCH 358/405] add warning when writing incomplete data file due to
 bonus data

---
 src/write_data.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/write_data.cpp b/src/write_data.cpp
index 7047aacfd4..decc92ea8c 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -177,6 +177,17 @@ void WriteData::write(char *file)
     MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
 
+  // check for bonus data.
+  if (me == 0) {
+    if ((atom->nellipsoids > 0)
+        || (atom->nlines > 0)
+        || (atom->ntris > 0)
+        || (atom->nbodies > 0))
+      error->warning(FLERR,"System has ellipsoids, lines, triangles, or bodies. "
+                     "Those are not yet supported by write_data. The data file "
+                     "will thus be incomplete.");
+  }
+
   // open data file
 
   if (me == 0) {

From 73401d02c0a7d6c76a7eaab04b92b3dc0d34e1fd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Feb 2019 19:17:28 -0500
Subject: [PATCH 359/405] convert a couple of inputs from using pair style reax
 to reax/c

---
 examples/USER/qtb/methane_qbmsst/methane_qtb.mod | 5 +++--
 examples/USER/qtb/methane_qtb/methane_qtb.in     | 5 +++--
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/examples/USER/qtb/methane_qbmsst/methane_qtb.mod b/examples/USER/qtb/methane_qbmsst/methane_qtb.mod
index 9ed62b74b5..181fb99d00 100644
--- a/examples/USER/qtb/methane_qbmsst/methane_qtb.mod
+++ b/examples/USER/qtb/methane_qbmsst/methane_qtb.mod
@@ -38,8 +38,9 @@ mass			2  1.007970
 
 ## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
 #Pair Potentials
-pair_style		reax 10.0 1 1 1.0e-6
-pair_coeff		* * ffield.reax 1 2
+pair_style		reax/c NULL
+pair_coeff		* * ffield.reax C H
+fix                     0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
 
 #Neighbor Style
 neighbor		2.5 bin
diff --git a/examples/USER/qtb/methane_qtb/methane_qtb.in b/examples/USER/qtb/methane_qtb/methane_qtb.in
index 7389b65f19..f0ea94a221 100644
--- a/examples/USER/qtb/methane_qtb/methane_qtb.in
+++ b/examples/USER/qtb/methane_qtb/methane_qtb.in
@@ -44,8 +44,9 @@ mass			2  1.007970
 
 ## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
 #Pair Potentials
-pair_style		reax 10.0 1 1 1.0e-6
-pair_coeff		* * ffield.reax 1 2
+pair_style		reax/c NULL
+pair_coeff		* * ffield.reax C H
+fix                     0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
 
 #Neighbor Style
 neighbor		2.5 bin

From ba320967a508158302b5e4a61bb06d1a081575d7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 23 Feb 2019 16:11:05 -0500
Subject: [PATCH 360/405] fix variable delete bug reported in #1346

---
 src/variable.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/variable.cpp b/src/variable.cpp
index 56924c507b..c0e4dae7d0 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1101,6 +1101,7 @@ void Variable::remove(int n)
     pad[i-1] = pad[i];
     reader[i-1] = reader[i];
     data[i-1] = data[i];
+    dvalue[i-1] = dvalue[i];
   }
   nvar--;
 }

From 229ded45ee9fdee3314c74eb1458a3cd3ac69059 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 24 Feb 2019 07:31:30 -0500
Subject: [PATCH 361/405] pull request template update

---
 .github/PULL_REQUEST_TEMPLATE.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index 32b76a079c..d75d723bde 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -8,14 +8,14 @@ __If this addresses an open GitHub Issue, mention the issue number here. Use the
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc. instead of your institution's e-mail) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._
 
 **Licensing**
 
 By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under the GNU General Public License version 2.
 
 _Please complete the following statement by adding "yes" or "no":_
-My contribution may be re-licensed as LGPL (for use of LAMMPS as a library linked to proprietary software):
+My contribution may be re-licensed as LGPL:
 
 **Backward Compatibility**
 

From 9185f28a12d7737e2148fb34fc65fc7a3eee3ae2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Feb 2019 02:43:51 -0500
Subject: [PATCH 362/405] correct compute group/group documentation for use
 with EAM styles

---
 doc/src/compute_group_group.txt | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/doc/src/compute_group_group.txt b/doc/src/compute_group_group.txt
index cff3687354..5dfd8cf60b 100644
--- a/doc/src/compute_group_group.txt
+++ b/doc/src/compute_group_group.txt
@@ -137,11 +137,12 @@ Not all pair styles can be evaluated in a pairwise mode as required by
 this compute.  For example, 3-body and other many-body potentials,
 such as "Tersoff"_pair_tersoff.html and
 "Stillinger-Weber"_pair_sw.html cannot be used.  "EAM"_pair_eam.html
-potentials only include the pair potential portion of the EAM
-interaction when used by this compute, not the embedding term.
+potentials will re-use previously computed embedding term contributions,
+so the computed pairwise forces and energies are based on the whole
+system and not valid if particles have been moved since.
 
-Not all Kspace styles support calculation of group/group interactions.
-The {ewald} and {pppm} styles do.
+Not all "Kspace styles"_kspace_style.html support the calculation of
+group/group interactions. The regular {ewald} and {pppm} styles do.
 
 [Related commands:] none
 

From f178cc0a7306d93604a97786a1c391b595bf3206 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Feb 2019 11:41:29 -0500
Subject: [PATCH 363/405] add template for help requests and generic issues

NOTE: the help request issue template actually asks people
to post to the lammps-users mailing list.
---
 .github/ISSUE_TEMPLATE/generic.md      | 21 +++++++++++++++++++++
 .github/ISSUE_TEMPLATE/help_request.md | 15 +++++++++++++++
 2 files changed, 36 insertions(+)
 create mode 100644 .github/ISSUE_TEMPLATE/generic.md
 create mode 100644 .github/ISSUE_TEMPLATE/help_request.md

diff --git a/.github/ISSUE_TEMPLATE/generic.md b/.github/ISSUE_TEMPLATE/generic.md
new file mode 100644
index 0000000000..15d2763919
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/generic.md
@@ -0,0 +1,21 @@
+---
+name: Generic Issue
+about: For issues that do not fit any of the other categories
+title: "_Replace With a Descriptive Title_"
+labels: 
+assignees: ''
+
+---
+
+**Summary**
+
+_Please provide a clear and concise description of what this issue report is about._
+
+**LAMMPS Version and Platform**
+
+_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_
+
+**Details**
+
+_Please explain the issue in detail here_
+
diff --git a/.github/ISSUE_TEMPLATE/help_request.md b/.github/ISSUE_TEMPLATE/help_request.md
new file mode 100644
index 0000000000..5e5b3ebffd
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/help_request.md
@@ -0,0 +1,15 @@
+---
+name: Request for Help
+about: "Don't post help requests here, email the lammps-users mailing list"
+title: ""
+labels: invalid
+assignees: ''
+
+---
+
+Please **do not** post requests for help (e.g. with installing or using LAMMPS) here.
+Instead send an e-mail to the lammps-users mailing list.
+
+This issue tracker is for tracking LAMMPS development related issues only.
+
+Thanks for your cooperation.

From 28f1ad9145750d5fe6987a1d1408b202c7c196ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Feb 2019 11:51:13 -0500
Subject: [PATCH 364/405] update License section to unconditionally confirm GPL
 and LGPL licensing

---
 .github/PULL_REQUEST_TEMPLATE.md | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index d75d723bde..bdae01b747 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -12,10 +12,7 @@ _Please state name and affiliation of the author or authors that should be credi
 
 **Licensing**
 
-By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under the GNU General Public License version 2.
-
-_Please complete the following statement by adding "yes" or "no":_
-My contribution may be re-licensed as LGPL:
+By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
 
 **Backward Compatibility**
 

From 099b9baf0d815ecb8535cfcdc42fb0e22111c864 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Feb 2019 19:42:47 -0500
Subject: [PATCH 365/405] update blob about providing a suitable e-mail contact
 in PR template

---
 .github/PULL_REQUEST_TEMPLATE.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index bdae01b747..83892035c0 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -8,7 +8,7 @@ __If this addresses an open GitHub Issue, mention the issue number here. Use the
 
 **Author(s)**
 
-_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc. instead of your institution's e-mail) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._
+_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._
 
 **Licensing**
 

From 9cc7bea05d66151eec1faedba27939c0f81b3a1c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 16:07:51 -0500
Subject: [PATCH 366/405] bugfix for changes in #1340

---
 src/atom.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index a149268767..34ea253751 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -757,22 +757,22 @@ void Atom::bonus_check()
     if (body && (body[i] >=0)) ++local_bodies;
   }
 
-  MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (nellipsoids != num_global)
     error->all(FLERR,"Inconsistent 'ellipsoids' header value and number of "
                "atoms with enabled ellipsoid flags");
 
-  MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (nlines != num_global)
     error->all(FLERR,"Inconsistent 'lines' header value and number of "
                "atoms with enabled line flags");
 
-  MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (ntris != num_global)
     error->all(FLERR,"Inconsistent 'tris' header value and number of "
                "atoms with enabled tri flags");
 
-  MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (nbodies != num_global)
     error->all(FLERR,"Inconsistent 'bodies' header value and number of "
                "atoms with enabled body flags");

From 6bf9c06a5ab0245843cd13031ff0c556d6029987 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 16:19:20 -0500
Subject: [PATCH 367/405] Step version string for next patch release

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 3b3d31d4c4..af0a2681ab 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="8 Feb 2019 version">
+<META NAME="docnumber" CONTENT="28 Feb 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-8 Feb 2019 version :c,h2
+28 Feb 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index f15fa13e02..0539f757c9 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "8 Feb 2019"
+#define LAMMPS_VERSION "28 Feb 2019"

From 54e5c763338e958c8da3920a11cc99b606c406e6 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 27 Feb 2019 15:50:08 -0600
Subject: [PATCH 368/405] Bump KIM API version to 2.0.1

---
 cmake/CMakeLists.txt | 4 ++--
 lib/kim/Install.py   | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 30c8171f28..96cf6aa8b6 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -663,8 +663,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.0.txz
-      URL_MD5 1ff8f563ad5991f7a2a25b35a13d7308
+      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.1.txz
+      URL_MD5 289c57f0c3bc2a549662283cac1c4ef1
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index e2465eec85..7a3d9c148d 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-v2-2.0.0"
+version = "kim-api-v2-2.0.1"
 
 # help message
 

From 6bd56c2a85aad06f1451fbdd93c51a3803054033 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 17:08:13 -0500
Subject: [PATCH 369/405] update author attribution

---
 src/USER-ADIOS/dump_custom_adios.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
index 5b76688098..cd14195d45 100644
--- a/src/USER-ADIOS/dump_custom_adios.cpp
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Paul Coffman (IBM)
+   Contributing author: Norbert Podhorszki (ORNL)
 ------------------------------------------------------------------------- */
 
 #include "dump_custom_adios.h"

From b60f0f754cc82c1353f272ad358826f80284267f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 17:18:08 -0500
Subject: [PATCH 370/405] small tweaks to USER-ADIOS docs

---
 doc/src/Build_extras.txt | 8 ++++++--
 doc/src/dump_adios.txt   | 6 +++---
 2 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 4a12930304..0fa87f4b60 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -579,8 +579,12 @@ the lib/voronoi/Makefile.lammps file.
 
 USER-ADIOS package :h4,link(user-adios)
 
-The USER-ADIOS package requires the "ADIOS I/O library"_https://github.com/ornladios/ADIOS2, version 2.3.1 or newer.
-Make sure that you have ADIOS built with/without MPI if you build LAMMPS with/without MPI, respectively.
+The USER-ADIOS package requires the "ADIOS I/O library"_https://github.com/ornladios/ADIOS2,
+version 2.3.1 or newer. Make sure that you have ADIOS built either with or
+without MPI to match if you build LAMMPS with or without MPI.
+ADIOS compilation settings for LAMMPS are automatically detected, if the PATH
+and LD_LIBRARY_PATH environment variables have been updated for the local ADIOS
+installation and the instructions below are followed for the respective build systems.
 
 [CMake build]:
 
diff --git a/doc/src/dump_adios.txt b/doc/src/dump_adios.txt
index 7425264ea4..e3c919db5a 100644
--- a/doc/src/dump_adios.txt
+++ b/doc/src/dump_adios.txt
@@ -58,9 +58,9 @@ When using the ADIOS tool 'bpls' to list the content of a .bp file,
 bpls will print {__} for the size of the output table indicating that
 its size is changing every step.
 
-The {atom/adios} and {custom/adios} dump styles are part of the USER-adios package.
-They are only enabled if LAMMPS was built with that package. See the
-"Build package"_Build_package.html doc page for more info.
+The {atom/adios} and {custom/adios} dump styles are part of the USER-ADIOS
+package.  They are only enabled if LAMMPS was built with that package.
+See the "Build package"_Build_package.html doc page for more info.
 
 
 :line

From 286112ffbc5e3b48620957abb1508078a8326e6c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 11:00:55 -0500
Subject: [PATCH 371/405] count each force computation as one simulation step.
 this avoids accessing uninitialized data, too.

---
 .../phonon/dynamical_matrix_command/Manual.md | 48 -------------------
 src/USER-PHONON/dynamical_matrix.cpp          |  4 +-
 src/USER-PHONON/third_order.cpp               |  4 +-
 3 files changed, 6 insertions(+), 50 deletions(-)
 delete mode 100755 examples/USER/phonon/dynamical_matrix_command/Manual.md

diff --git a/examples/USER/phonon/dynamical_matrix_command/Manual.md b/examples/USER/phonon/dynamical_matrix_command/Manual.md
deleted file mode 100755
index c361f80325..0000000000
--- a/examples/USER/phonon/dynamical_matrix_command/Manual.md
+++ /dev/null
@@ -1,48 +0,0 @@
-# dynamical_matrix command
-
-## Syntax
-
-```
-dynamical_matrix group-ID style args keyword value ...
-```
-
-* group-ID = ID of group of atoms to displace
-* style = *regular* or *eskm*
-```
-*regular* args = gamma
-  gamma = finite difference displacement length
-*eskm* args = gamma
-  gamma = finite difference displacement length
-```
-* zero or more keyword/value pairs may be appended
-* keyword = *file* or *binary*
-```
-*file* value = output_file
-  output_file = name of file to dump the dynamical matrix into
-*binary* values = *yes* or *no* or *gzip*
-```
-
-## Examples
-
-```
-dynamical_matrix 1 regular 0.000001
-dynamical_matrix 1 eskm 0.000001
-dynamical_matrix 3 regular 0.00004 file dynmat.dat
-dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes
-```
-
-## Description
-
-Calculate the dynamical matrix of the selected group.
-
-## Restrictions
-
-None
-
-## Related commands
-
-None
-
-## Default
-
-The option defaults are file = "dynmat.dyn", binary = no  
diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index da98a23a7d..cef59b3a63 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -258,6 +258,7 @@ void DynamicalMatrix::calculateMatrix()
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n");
 
+    update->nsteps = 0;
     for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         for (bigint alpha=0; alpha<3; alpha++){
@@ -390,6 +391,7 @@ void DynamicalMatrix::update_force()
         comm->reverse_comm();
         timer->stamp(Timer::COMM);
     }
+    ++ update->nsteps;
 }
 
 /* ----------------------------------------------------------------------
@@ -545,4 +547,4 @@ void DynamicalMatrix::create_groupmap()
     delete[] displs;
     delete[] sub_groupmap;
     delete[] temp_groupmap;
-}
\ No newline at end of file
+}
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index 41382e64cb..b4d2032a04 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -247,6 +247,7 @@ void ThirdOrder::calculateMatrix()
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n");
 
+    update->nsteps = 0;
     for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         for (bigint alpha=0; alpha<3; alpha++){
@@ -411,6 +412,7 @@ void ThirdOrder::update_force()
         comm->reverse_comm();
         timer->stamp(Timer::COMM);
     }
+    ++ update->nsteps;
 }
 
 /* ----------------------------------------------------------------------
@@ -551,4 +553,4 @@ void ThirdOrder::create_groupmap()
     delete[] displs;
     delete[] sub_groupmap;
     delete[] temp_groupmap;
-}
\ No newline at end of file
+}

From 16946d8c6d02adc64b7f608610a4de616e23225c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 14:45:07 -0500
Subject: [PATCH 372/405] integrate dynamical_matrix command into LAMMPS manual

---
 doc/src/Commands_all.txt                    |  1 +
 doc/src/commands_list.txt                   |  1 +
 doc/src/dynamical_matrix.txt                | 52 +++++++++++++++++++++
 doc/src/lammps.book                         |  1 +
 doc/utils/sphinx-config/false_positives.txt |  2 +
 src/USER-PHONON/README                      | 22 ++++++---
 6 files changed, 72 insertions(+), 7 deletions(-)
 create mode 100644 doc/src/dynamical_matrix.txt

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index f137ccffd9..ff86cd842a 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -54,6 +54,7 @@ An alphabetic list of all general LAMMPS commands.
 "dump netcdf"_dump_netcdf.html,
 "dump netcdf/mpiio"_dump_netcdf.html,
 "dump vtk"_dump_vtk.html,
+"dynamical_matrix"_dynamical_matrix.html,
 "echo"_echo.html,
 "fix"_fix.html,
 "fix_modify"_fix_modify.html,
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index 78fa9fbf87..81f088d3d3 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -39,6 +39,7 @@ Commands :h1
    dump_molfile
    dump_netcdf
    dump_vtk
+   dynamical_matrix
    echo
    fix
    fix_modify
diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt
new file mode 100644
index 0000000000..a7dc4e442e
--- /dev/null
+++ b/doc/src/dynamical_matrix.txt
@@ -0,0 +1,52 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+dynamical_matrix command :h3
+
+[Syntax:]
+
+dynamical_matrix group-ID style gamma args keyword value ... :pre
+
+group-ID = ID of group of atoms to displace :ulb,l
+style = {regular} or {eskm} :l
+gamma = finite different displacement length (distance units) :l
+one or more keyword/arg pairs may be appended :l
+  keyword = {file} or {binary}
+    {file} name = name of output file for the dynamical matrix
+    {binary} arg = {yes} or {no} or {gzip} :pre
+:ule
+
+[Examples:]
+
+dynamical_matrix 1 regular 0.000001
+dynamical_matrix 1 eskm 0.000001
+dynamical_matrix 3 regular 0.00004 file dynmat.dat
+dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes :pre
+
+[Description:]
+
+Calculate the dynamical matrix of the selected group.
+
+[Restrictions:]
+
+The command collects the entire dynamical matrix a single MPI rank,
+so the memory requirements can be very significant for large systems.
+
+This command assumes a periodic system.
+
+This command is part of the USER-PHONON package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"fix phonon"_fix_phonon.html
+
+[Default:]
+
+The default settings are file = "dynmat.dyn", binary = no  
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 5ae3456ad4..827cafed75 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -157,6 +157,7 @@ dump_molfile.html
 dump_netcdf.html
 dump_vtk.html
 dump_cfg_uef.html
+dynamical_matrix.html
 echo.html
 group.html
 group2ndx.html
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8807b2d680..bbfdf946f4 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -625,8 +625,10 @@ dVx
 dW
 dx
 dy
+dyn
 dyne
 dynes
+dynmat
 Dyre
 Dzyaloshinskii
 Eaa
diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README
index 2212eaaebd..b1ffcb9b09 100644
--- a/src/USER-PHONON/README
+++ b/src/USER-PHONON/README
@@ -1,19 +1,24 @@
 This package contains a fix phonon command that calculates dynamical
-matrices, which can then be used to compute phonon dispersion
-relations, directly from molecular dynamics simulations.
+matrices from finite temperature MD simulations, which can then be
+used to compute phonon dispersion relations, directly from molecular
+dynamics simulations.
 
-See the doc page for the fix phonon command for detailed usage
-instructions.
+It also contains two commands to compute the dynamical matrix and
+the corresponding third order matrix at pre-optimized positions
+through finite differences.
+
+See the doc page for the fix phonon command or the dynamical_matrix
+third_order commands for detailed usage instructions.
 
 Use of this package requires building LAMMPS with FFT suppport, as
 described in doc/Section_start.html.
 
-There are example scripts for using this package in
+There are example scripts for using commands in this package in
 examples/USER/phonon.
 
 There is an auxiliary post-processing tool in tools/phonon that will
 compute phonon frequencies and dispersion relations from the dynamical
-matrices output by this command.
+matrices output by the fix phonon command.
 
 There is also an alternative code, dump2phonon, available which enables
 one to use the functions of fix-phonon by reading in atom-style dump
@@ -21,6 +26,9 @@ files of lammps (which can be converted from the trajectories of any
 other MD code):
    https://github.com/lingtikong/dump2phonon
 
-The person who created this package is Ling-Ti Kong (konglt at
+The person who created fix phonon is Ling-Ti Kong (konglt at
 sjtu.edu.cn) at Shanghai Jiao Tong University.  Contact him directly
 if you have questions.
+
+The person who created dynamical_matrix and third_order is
+Charlie Sievers at UC Davis.

From 9298fe7868c293a5b6fbca1753c9f07747913e2b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 14:45:42 -0500
Subject: [PATCH 373/405] fix segfault and copy-n-modify issues with third
 order command

---
 src/USER-PHONON/third_order.cpp | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index b4d2032a04..f7d72687c6 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -13,6 +13,7 @@
 #include "group.h"
 #include "force.h"
 #include "math_extra.h"
+#include "memory.h"
 #include "bond.h"
 #include "angle.h"
 #include "dihedral.h"
@@ -40,7 +41,8 @@ ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
 
 ThirdOrder::~ThirdOrder()
 {
-    if (fp) fclose(fp);
+    if (fp && me == 0) fclose(fp);
+    memory->destroy(groupmap);
     fp = NULL;
 }
 
@@ -73,10 +75,11 @@ void ThirdOrder::setup()
     neighbor->ndanger = 0;
 
     // compute all forces
-    update_force();
+
     external_force_clear = 0;
     eflag=0;
     vflag=0;
+    update_force();
 
     if (gcount == atom->natoms)
         for (bigint i=0; i<atom->natoms; i++)
@@ -92,8 +95,8 @@ void ThirdOrder::command(int narg, char **arg)
     MPI_Comm_rank(world,&me);
 
     if (domain->box_exist == 0)
-        error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
-    if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
+        error->all(FLERR,"Third_order command before simulation box is defined");
+    if (narg < 2) error->all(FLERR,"Illegal third_oreder command");
 
     lmp->init();
 
@@ -109,10 +112,11 @@ void ThirdOrder::command(int narg, char **arg)
     // group and style
 
     igroup = group->find(arg[0]);
-    if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
+    if (igroup == -1) error->all(FLERR,"Could not find third_order group ID");
     groupbit = group->bitmask[igroup];
     gcount = group->count(igroup);
     dynlen = (gcount)*3;
+    memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
     update->setupflag = 1;
 
     int style = -1;

From 7062bc862eea91a173bec63e4d6a14c0d496d7a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 15:21:48 -0500
Subject: [PATCH 374/405] remove third_order command and ASE based examples to
 be added in a new pull request

---
 .../dynamical_matrix_command/GaAs/GaAs.py     |   39 -
 .../dynamical_matrix_command/GaN/GaN.py       |   39 -
 .../dynamical_matrix_command/Quartz/quartz.py |   57 -
 .../third_order_command/silicon/Manual.md     |   48 -
 .../third_order_command/silicon/README.md     |   25 -
 .../silicon/Si.opt.tersoff                    |   66 -
 .../third_order_command/silicon/combine.sh    |   17 -
 .../silicon/ff-silicon.lmp                    |   19 -
 .../third_order_command/silicon/in.silicon    |   84 -
 .../silicon/lmp_bank/silicon_216.lmp          |  238 -
 .../silicon/lmp_bank/silicon_512.lmp          |  534 --
 .../silicon/lmp_bank/silicon_8.lmp            |   29 -
 .../silicon/results/out.silicon               |   58 -
 .../silicon/results/third_order               | 4608 -----------------
 .../silicon/silicon_input_file.lmp            |   29 -
 src/USER-PHONON/README                        |   11 +-
 src/USER-PHONON/third_order.cpp               |  560 --
 src/USER-PHONON/third_order.h                 |   76 -
 18 files changed, 5 insertions(+), 6532 deletions(-)
 delete mode 100644 examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
 delete mode 100644 examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
 delete mode 100644 examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/Manual.md
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/README.md
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/combine.sh
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/in.silicon
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/results/out.silicon
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/results/third_order
 delete mode 100755 examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp
 delete mode 100644 src/USER-PHONON/third_order.cpp
 delete mode 100644 src/USER-PHONON/third_order.h

diff --git a/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py b/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
deleted file mode 100644
index 1e9d58a71b..0000000000
--- a/examples/USER/phonon/dynamical_matrix_command/GaAs/GaAs.py
+++ /dev/null
@@ -1,39 +0,0 @@
-from ase import Atoms, Atom
-from ase.calculators.lammpslib import LAMMPSlib
-import numpy as np
-import matplotlib.pyplot as plt
-from mpi4py import MPI
-
-comm = MPI.COMM_WORLD
-rank = comm.Get_rank()
-
-GaAs = Atoms([Atom('Ga', (0.0, 0.0, 0.0)),
-              Atom('As', (1.413425, 1.413425, 1.413425))],
-             cell=[(0.0, 2.82685, 2.82685), (2.82685, 0.0, 2.82685), (2.82685, 2.82685, 0.0)],
-             pbc=True,)
-
-cmds = ["pair_style bop", "pair_coeff * * ../../../../../potentials/GaAs.bop.table Ga As",
-        "comm_modify cutoff 12"]
-
-mends = ["info system",
-         "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
-         "neigh_modify delay 0"]
-
-N = 5
-GaAs = GaAs.repeat([N, N, N])
-
-lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'As': 2}, amendments=mends, log_file='lammps.log')
-
-GaAs.set_calculator(lammps)
-GaAs.get_potential_energy()
-
-if rank == 0:
-    dynmat = np.loadtxt("dynmat.dat")
-    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
-    eigv = np.linalg.eigvals(dynmat)
-    eigv.sort()
-    eigv = np.sqrt(np.abs(eigv))/(2*np.pi)
-    plt.hist(eigv, 80)
-    plt.xlabel('Frequency (THz)')
-    plt.show()
-
diff --git a/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py b/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
deleted file mode 100644
index 52e14ca47d..0000000000
--- a/examples/USER/phonon/dynamical_matrix_command/GaN/GaN.py
+++ /dev/null
@@ -1,39 +0,0 @@
-from ase import Atoms, Atom
-from ase.calculators.lammpslib import LAMMPSlib
-import numpy as np
-import matplotlib.pyplot as plt
-from mpi4py import MPI
-
-comm = MPI.COMM_WORLD
-rank = comm.Get_rank()
-
-GaN = Atoms([Atom('Ga', (1.59, 0.917986928012, 0.0)),
-             Atom('Ga', (1.59, -0.917986928012, 2.583)),
-             Atom('N', (1.59, 0.917986928012, 1.98891)),
-             Atom('N', (1.59, -0.917986928012, 4.57191))],
-            cell=[(1.59, -2.75396078403, 0.0), (1.59, 2.75396078403, 0.0), (0.0, 0.0, 5.166)],
-            pbc=True)
-
-cmds = ["pair_style tersoff", "pair_coeff * * ../../../../../potentials/GaN.tersoff Ga N"]
-
-mends = ["info system",
-         "dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
-         "neigh_modify delay 0"]
-
-N = 6
-GaN = GaN.repeat([N, N, N])
-
-lammps = LAMMPSlib(lmpcmds=cmds, atom_types={'Ga': 1, 'N': 2}, amendments=mends, log_file='lammps.log')
-
-GaN.set_calculator(lammps)
-GaN.get_potential_energy()
-
-if rank == 0:
-    dynmat = np.loadtxt("dynmat.dat")
-    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
-    eigv = np.linalg.eigvals(dynmat)
-    eigv.sort()
-    eigv = np.sqrt(np.abs(eigv))/(2*np.pi)
-    plt.hist(eigv, 80)
-    plt.xlabel('Frequency (THz)')
-    plt.show()
diff --git a/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py b/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
deleted file mode 100644
index 79a81aa95c..0000000000
--- a/examples/USER/phonon/dynamical_matrix_command/Quartz/quartz.py
+++ /dev/null
@@ -1,57 +0,0 @@
-from ase import Atoms, Atom
-from ase.calculators.lammpslib import LAMMPSlib
-import numpy as np
-import matplotlib.pyplot as plt
-from mpi4py import MPI
-
-comm = MPI.COMM_WORLD
-rank = comm.Get_rank()
-
-quartz = Atoms(
-    [Atom('Si', (1.1545226, -1.99969180169, 0.0)),
-     Atom('Si', (1.1545226, 1.99969180169, 3.6036)),
-     Atom('Si', (2.6069548, 2.15247249027e-16, 1.8018)),
-     Atom('O', (1.6724232, -0.624132037742, 0.64378314)),
-     Atom('O', (1.6724232, 0.624132037742, 2.9598186618)),
-     Atom('O', (2.1623026, -2.49695388906, 4.2473849418)),
-     Atom('O', (3.5392742, 1.13629495821, 1.1580150582)),
-     Atom('O', (3.5392742, -1.13629495821, 2.4455813382)),
-     Atom('O', (2.1623026, 2.49695388906, 4.76161686))],
-    cell=[(2.458, -4.257380885, 0.0), (2.458, 4.257380885, 0.0), (0.0, 0.0, 5.4054)],
-    pbc=True,
-    )
-
-# number of repeats
-N = 3
-quartz = quartz.repeat([N, N, N])
-
-header = ['units metal',
-          'atom_style charge',
-          'atom_modify map array sort 0 0']
-
-cmds = ["pair_style      buck/coul/long 10.0 8.0",
-        "pair_coeff	1 1      0      1         0",
-        "pair_coeff	1 2   18003.7572 0.20520 133.5381",
-        "pair_coeff	2 2    1388.7730 0.36232 175.0000",
-        "kspace_style ewald 1.0e-12",
-        "set type 1 charge 2.4",
-        "set type 2 charge -1.2"]
-
-mends = ["dynamical_matrix all eskm 0.000001 file dynmat.dat binary no",
-         "neigh_modify delay 0"]
-
-
-lammps = LAMMPSlib(lmpcmds=cmds, lammps_header=header, amendments=mends, log_file='lammps.log')
-
-quartz.set_calculator(lammps)
-quartz.get_potential_energy()
-
-if rank == 0:
-    dynmat = np.loadtxt("dynmat.dat")
-    dynmat = dynmat.reshape(([int(3*(len(dynmat)/3)**0.5), int(3*(len(dynmat)/3)**0.5)]))
-    eigv = np.linalg.eigvals(dynmat)
-    eigv.sort()
-    plt.hist(33*np.sqrt(np.abs(eigv))/(2*np.pi), 80)
-    plt.xlabel('Frequency (cm-1)')
-    plt.show()
-
diff --git a/examples/USER/phonon/third_order_command/silicon/Manual.md b/examples/USER/phonon/third_order_command/silicon/Manual.md
deleted file mode 100755
index 49340cb54d..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/Manual.md
+++ /dev/null
@@ -1,48 +0,0 @@
-# third_order command
-
-## Syntax
-
-```
-third_order group-ID style args keyword value ...
-```
-
-* group-ID = ID of group of atoms to displace
-* style = *regular* or *ballistico*
-```
-*regular* args = gamma
-  gamma = finite difference displacement length
-*ballistico* args = gamma
-  gamma = finite difference displacement length
-```
-* zero or more keyword/value pairs may be appended
-* keyword = *file* or *binary*
-```
-*file* value = output_file
-  output_file = name of file to dump the dynamical matrix into
-*binary* values = *no* or *gzip*
-```
-
-## Examples
-
-```
-third_order 1 regular 0.000001
-third_order 1 ballistico 0.000001
-third_order 3 regular 0.00004 file third_order.dat
-third_order 5 ballistico 0.00000001 file third_order.dat binary gzip
-```
-
-## Description
-
-Calculate the finite difference third order tensor of the selected group.
-
-## Restrictions
-
-None
-
-## Related commands
-
-None
-
-## Default
-
-The option defaults are file = "third_order.dat", binary = no  
diff --git a/examples/USER/phonon/third_order_command/silicon/README.md b/examples/USER/phonon/third_order_command/silicon/README.md
deleted file mode 100755
index c938734393..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/README.md
+++ /dev/null
@@ -1,25 +0,0 @@
-# LAMMPS LATTICE DYNAMICS COMMANDS
-
-## THIRD ORDER TENSOR CALCULATOR
-
-This directory contains the ingredients to calculate a third order tensor.  
-
-Example:
-```
-$THIRD_ORDER=third_order #tensor output file
-NP=4 #number of processors
-mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
-combine.sh third_order
-```
-
-To test out a different silicon example:
-```
-$THIRD_ORDER=third_order
-$LMP_FILE=amorphous_silicon.lmp
-cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp
-NP=4 #number of processors
-mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon
-bash combine.sh $THIRD_ORDER
-```
-
-## Requires: MANYBODY and MOLECULE packages
diff --git a/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff b/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff
deleted file mode 100755
index 3bc19f0581..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/Si.opt.tersoff
+++ /dev/null
@@ -1,66 +0,0 @@
-# Tersoff parameters for various elements and mixtures
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# these entries are in LAMMPS "metal" units:
-#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
-#   other quantities are unitless
-
-# Aidan Thompson (athomps at sandia.gov) takes full blame for this
-# file.  It specifies various potentials published by J. Tersoff for
-# silicon, carbon and germanium. Since Tersoff published several
-# different silicon potentials, I refer to them using atom types
-# Si(B), Si(C) and Si(D). The last two are almost almost identical but
-# refer to two different publications. These names should be used in
-# the LAMMPS command when the file is invoked. For example:
-# pair_coeff * * SiCGe.tersoff Si(B).  The Si(D), C and Ge potentials
-# can be used pure silicon, pure carbon, pure germanium, binary SiC,
-# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
-# generate an error if this file is used with any combination
-# involving C and Ge, since there are no entries for the GeC
-# interactions (Tersoff did not publish parameters for this
-# cross-interaction.)
-
-# format of a single entry (one or more lines):
-#   element 1, element 2, element 3, 
-#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
-
-# The original Tersoff potential for Silicon, Si(B)
-# J. Tersoff, PRB, 37, 6991 (1988) 
-
-Si(B)  Si(B)   Si(B)  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
-             0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7
-
-# The later Tersoff potential for Silicon, Si(C)
-# J. Tersoff, PRB, 38, 9902 (1988) 
-
-Si(C)  Si(C)   Si(C)  3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
-             1.0999e-6  1.7322  471.18  2.85  0.15  2.4799  1830.8
-
-# The later Tersoff potential for Carbon, Silicon, and Germanium
-# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
-# The Si and C parameters are very close to those in SiC.tersoff
-
-C      C       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  2.2119  346.74    1.95    0.15   3.4879  1393.6
-Si(D)  Si(D)   Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.7322  471.18    2.85    0.15   2.4799  1830.8
-Ge     Ge      Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.7047  419.23    2.95    0.15   2.4451  1769.0
-
-C      Si(D)   Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
-C      Si(D)   C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       1.95    0.15   0.0     0.0
-C      C       Si(D)     3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
-
-Si(D)  C       C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.97205 395.1451  2.3573  0.1527 2.9839  1597.3111
-Si(D)  Si(D)   C         3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.3573  0.1527 0.0     0.0
-Si(D)  C       Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
- 
-Si(D)  Ge      Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
-Si(D)  Si(D)   Ge        3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
-Si(D)  Ge      Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0        0.0     0.0       2.85    0.15   0.0     0.0
- 
-Ge     Si(D)   Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.71845 444.7177  2.8996  0.1500 2.4625  1799.6347
-Ge     Si(D)   Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.95    0.15   0.0     0.0
-Ge     Ge      Si(D)     3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0        0.0     0.0       2.8996  0.1500 0.0     0.0
-
-# Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) 
-#   element 1, element 2, element 3, 
-#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
-C(O)    C(O)   C(O)     3.0 1.0 0.0 3.8049e4 4.3484 -0.930 0.72751 1.5724e-7  2.2119  430.0    1.95    0.15   3.4879  1393.6
-
diff --git a/examples/USER/phonon/third_order_command/silicon/combine.sh b/examples/USER/phonon/third_order_command/silicon/combine.sh
deleted file mode 100755
index 3eca2537be..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/combine.sh
+++ /dev/null
@@ -1,17 +0,0 @@
-#!/bin/bash
-
-#This script takes one argument
-#The argument is the base name for the split up tensor
-#The script then combines and sorts the tensor
-#$1 file name
-
-echo "$1"
-[ -f $1 ] && rm $1
-
-for i in $(ls ./$1*); do
-    cat $i >> temp
-    rm $i
-done
-
-sort temp | sort -s -n -k 3 | sort -s -n -k 1 > $1
-rm temp
diff --git a/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp b/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp
deleted file mode 100755
index f3b895f168..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/ff-silicon.lmp
+++ /dev/null
@@ -1,19 +0,0 @@
-#############################
-#Atoms types - mass - charge#
-#############################
-#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
-
-variable Si equal 1
-
-#############
-#Atom Masses#
-#############
-
-mass ${Si}     28.08550 
-
-###########################
-#Pair Potentials - Tersoff#
-###########################
-
-pair_style      tersoff
-pair_coeff      * *  Si.opt.tersoff Si(D)
diff --git a/examples/USER/phonon/third_order_command/silicon/in.silicon b/examples/USER/phonon/third_order_command/silicon/in.silicon
deleted file mode 100755
index b8a9e214c4..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/in.silicon
+++ /dev/null
@@ -1,84 +0,0 @@
-###############################mm
-# Atom style - charge/vdw/bonded#
-#################################
-atom_style full
-
-##############################################
-#Units Metal : eV       - ps - angstrom - bar#
-#      Real  : kcal/mol - fs - angstrom - atm#
-##############################################
-units   	metal
-
-############
-#Run number#
-############
-variable run_no   equal   0             # is it a restart? 
-variable res_no   equal   ${run_no}-1   # restart file number 
-
-#######################################
-#Random Seeds and Domain Decomposition#
-#######################################
-variable iseed0 equal 2357  
-variable iseed1 equal 26488 
-variable iseed2 equal 10669 
-processors      * * 1
-
-###########
-#Data File#
-###########
-variable inpfile   string   silicon_input_file.lmp
-variable resfile   string   final_restart.${res_no}
-variable ff_file   string   ff-silicon.lmp
-
-##########
-#Run Type#
-##########
-variable minimise equal    0   #Energy Minimization
-
-###############################
-#Molecular Dynamics Parameters#
-###############################
-neighbor 1 bin
-
-################################
-#Energy Minimization Parameters#
-################################
-variable mtraj    equal        1       # trajectory output frequency - all system
-variable etol     equal     1e-5       # % change in energy
-variable ftol     equal     1e-5       # max force threshold (force units)
-variable maxiter  equal    10000       # max # of iterations
-
-########################
-#3D Periodic Simulation#
-########################
-boundary 	p p p
-
-#############################
-#Reading the input structure#
-#############################
-if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
-
-#############
-#Force Field#
-#############
-include ${ff_file}
-
-#####################
-#Energy Minimization#
-#####################
-if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
-  print "Doing CG minimisation"
-  dump mdcd all dcd ${mtraj} min.dcd
-  dump_modify mdcd unwrap yes
-  min_style cg
-  min_modify line quadratic
-  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
-  reset_timestep 0
-  undump mdcd
-label end_minimise
-
-##################
-#Dynamical Matrix#
-##################
-third_order all ballistico 0.00001 file third_order binary no
-
diff --git a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp
deleted file mode 100755
index 893d75e69b..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_216.lmp
+++ /dev/null
@@ -1,238 +0,0 @@
-LAMMPS description
-
-     216      atoms    
-       0      bonds    
-       0      angles   
-       0      dihedrals
-       0      impropers
-
-       1      atom types    
-       0      bond types    
-       0      angle types   
-       0      dihedral types
-       0      improper types
-
-
-  0.0000000      16.293000     xlo xhi
-  0.0000000      16.293000     ylo yhi
-  0.0000000      16.293000     zlo zhi
-
- Atoms
-
-      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
-      2      2      1      0.0000000      0.0000000      2.7160000      2.7160000
-      3      3      1      0.0000000      2.7160000      2.7160000      0.0000000
-      4      4      1      0.0000000      2.7160000      0.0000000      2.7160000
-      5      5      1      0.0000000      4.0730000      1.3580000      4.0730000
-      6      6      1      0.0000000      1.3580000      1.3580000      1.3580000
-      7      7      1      0.0000000      1.3580000      4.0730000      4.0730000
-      8      8      1      0.0000000      4.0730000      4.0730000      1.3580000
-      9      9      1      0.0000000      0.0000000      0.0000000      5.4310000
-     10     10      1      0.0000000      0.0000000      2.7160000      8.1460000
-     11     11      1      0.0000000      2.7160000      2.7160000      5.4310000
-     12     12      1      0.0000000      2.7160000      0.0000000      8.1460000
-     13     13      1      0.0000000      4.0730000      1.3580000      9.5040000
-     14     14      1      0.0000000      1.3580000      1.3580000      6.7890000
-     15     15      1      0.0000000      1.3580000      4.0730000      9.5040000
-     16     16      1      0.0000000      4.0730000      4.0730000      6.7890000
-     17     17      1      0.0000000      0.0000000      0.0000000     10.8620000
-     18     18      1      0.0000000      0.0000000      2.7160000     13.5780000
-     19     19      1      0.0000000      2.7160000      2.7160000     10.8620000
-     20     20      1      0.0000000      2.7160000      0.0000000     13.5780000
-     21     21      1      0.0000000      4.0730000      1.3580000     14.9350000
-     22     22      1      0.0000000      1.3580000      1.3580000     12.2200000
-     23     23      1      0.0000000      1.3580000      4.0730000     14.9350000
-     24     24      1      0.0000000      4.0730000      4.0730000     12.2200000
-     25     25      1      0.0000000      0.0000000      5.4310000      0.0000000
-     26     26      1      0.0000000      0.0000000      8.1460000      2.7160000
-     27     27      1      0.0000000      2.7160000      8.1460000      0.0000000
-     28     28      1      0.0000000      2.7160000      5.4310000      2.7160000
-     29     29      1      0.0000000      4.0730000      6.7890000      4.0730000
-     30     30      1      0.0000000      1.3580000      6.7890000      1.3580000
-     31     31      1      0.0000000      1.3580000      9.5040000      4.0730000
-     32     32      1      0.0000000      4.0730000      9.5040000      1.3580000
-     33     33      1      0.0000000      0.0000000      5.4310000      5.4310000
-     34     34      1      0.0000000      0.0000000      8.1460000      8.1460000
-     35     35      1      0.0000000      2.7160000      8.1460000      5.4310000
-     36     36      1      0.0000000      2.7160000      5.4310000      8.1460000
-     37     37      1      0.0000000      4.0730000      6.7890000      9.5040000
-     38     38      1      0.0000000      1.3580000      6.7890000      6.7890000
-     39     39      1      0.0000000      1.3580000      9.5040000      9.5040000
-     40     40      1      0.0000000      4.0730000      9.5040000      6.7890000
-     41     41      1      0.0000000      0.0000000      5.4310000     10.8620000
-     42     42      1      0.0000000      0.0000000      8.1460000     13.5780000
-     43     43      1      0.0000000      2.7160000      8.1460000     10.8620000
-     44     44      1      0.0000000      2.7160000      5.4310000     13.5780000
-     45     45      1      0.0000000      4.0730000      6.7890000     14.9350000
-     46     46      1      0.0000000      1.3580000      6.7890000     12.2200000
-     47     47      1      0.0000000      1.3580000      9.5040000     14.9350000
-     48     48      1      0.0000000      4.0730000      9.5040000     12.2200000
-     49     49      1      0.0000000      0.0000000     10.8620000      0.0000000
-     50     50      1      0.0000000      0.0000000     13.5780000      2.7160000
-     51     51      1      0.0000000      2.7160000     13.5780000      0.0000000
-     52     52      1      0.0000000      2.7160000     10.8620000      2.7160000
-     53     53      1      0.0000000      4.0730000     12.2200000      4.0730000
-     54     54      1      0.0000000      1.3580000     12.2200000      1.3580000
-     55     55      1      0.0000000      1.3580000     14.9350000      4.0730000
-     56     56      1      0.0000000      4.0730000     14.9350000      1.3580000
-     57     57      1      0.0000000      0.0000000     10.8620000      5.4310000
-     58     58      1      0.0000000      0.0000000     13.5780000      8.1460000
-     59     59      1      0.0000000      2.7160000     13.5780000      5.4310000
-     60     60      1      0.0000000      2.7160000     10.8620000      8.1460000
-     61     61      1      0.0000000      4.0730000     12.2200000      9.5040000
-     62     62      1      0.0000000      1.3580000     12.2200000      6.7890000
-     63     63      1      0.0000000      1.3580000     14.9350000      9.5040000
-     64     64      1      0.0000000      4.0730000     14.9350000      6.7890000
-     65     65      1      0.0000000      0.0000000     10.8620000     10.8620000
-     66     66      1      0.0000000      0.0000000     13.5780000     13.5780000
-     67     67      1      0.0000000      2.7160000     13.5780000     10.8620000
-     68     68      1      0.0000000      2.7160000     10.8620000     13.5780000
-     69     69      1      0.0000000      4.0730000     12.2200000     14.9350000
-     70     70      1      0.0000000      1.3580000     12.2200000     12.2200000
-     71     71      1      0.0000000      1.3580000     14.9350000     14.9350000
-     72     72      1      0.0000000      4.0730000     14.9350000     12.2200000
-     73     73      1      0.0000000      5.4310000      0.0000000      0.0000000
-     74     74      1      0.0000000      5.4310000      2.7160000      2.7160000
-     75     75      1      0.0000000      8.1460000      2.7160000      0.0000000
-     76     76      1      0.0000000      8.1460000      0.0000000      2.7160000
-     77     77      1      0.0000000      9.5040000      1.3580000      4.0730000
-     78     78      1      0.0000000      6.7890000      1.3580000      1.3580000
-     79     79      1      0.0000000      6.7890000      4.0730000      4.0730000
-     80     80      1      0.0000000      9.5040000      4.0730000      1.3580000
-     81     81      1      0.0000000      5.4310000      0.0000000      5.4310000
-     82     82      1      0.0000000      5.4310000      2.7160000      8.1460000
-     83     83      1      0.0000000      8.1460000      2.7160000      5.4310000
-     84     84      1      0.0000000      8.1460000      0.0000000      8.1460000
-     85     85      1      0.0000000      9.5040000      1.3580000      9.5040000
-     86     86      1      0.0000000      6.7890000      1.3580000      6.7890000
-     87     87      1      0.0000000      6.7890000      4.0730000      9.5040000
-     88     88      1      0.0000000      9.5040000      4.0730000      6.7890000
-     89     89      1      0.0000000      5.4310000      0.0000000     10.8620000
-     90     90      1      0.0000000      5.4310000      2.7160000     13.5780000
-     91     91      1      0.0000000      8.1460000      2.7160000     10.8620000
-     92     92      1      0.0000000      8.1460000      0.0000000     13.5780000
-     93     93      1      0.0000000      9.5040000      1.3580000     14.9350000
-     94     94      1      0.0000000      6.7890000      1.3580000     12.2200000
-     95     95      1      0.0000000      6.7890000      4.0730000     14.9350000
-     96     96      1      0.0000000      9.5040000      4.0730000     12.2200000
-     97     97      1      0.0000000      5.4310000      5.4310000      0.0000000
-     98     98      1      0.0000000      5.4310000      8.1460000      2.7160000
-     99     99      1      0.0000000      8.1460000      8.1460000      0.0000000
-    100    100      1      0.0000000      8.1460000      5.4310000      2.7160000
-    101    101      1      0.0000000      9.5040000      6.7890000      4.0730000
-    102    102      1      0.0000000      6.7890000      6.7890000      1.3580000
-    103    103      1      0.0000000      6.7890000      9.5040000      4.0730000
-    104    104      1      0.0000000      9.5040000      9.5040000      1.3580000
-    105    105      1      0.0000000      5.4310000      5.4310000      5.4310000
-    106    106      1      0.0000000      5.4310000      8.1460000      8.1460000
-    107    107      1      0.0000000      8.1460000      8.1460000      5.4310000
-    108    108      1      0.0000000      8.1460000      5.4310000      8.1460000
-    109    109      1      0.0000000      9.5040000      6.7890000      9.5040000
-    110    110      1      0.0000000      6.7890000      6.7890000      6.7890000
-    111    111      1      0.0000000      6.7890000      9.5040000      9.5040000
-    112    112      1      0.0000000      9.5040000      9.5040000      6.7890000
-    113    113      1      0.0000000      5.4310000      5.4310000     10.8620000
-    114    114      1      0.0000000      5.4310000      8.1460000     13.5780000
-    115    115      1      0.0000000      8.1460000      8.1460000     10.8620000
-    116    116      1      0.0000000      8.1460000      5.4310000     13.5780000
-    117    117      1      0.0000000      9.5040000      6.7890000     14.9350000
-    118    118      1      0.0000000      6.7890000      6.7890000     12.2200000
-    119    119      1      0.0000000      6.7890000      9.5040000     14.9350000
-    120    120      1      0.0000000      9.5040000      9.5040000     12.2200000
-    121    121      1      0.0000000      5.4310000     10.8620000      0.0000000
-    122    122      1      0.0000000      5.4310000     13.5780000      2.7160000
-    123    123      1      0.0000000      8.1460000     13.5780000      0.0000000
-    124    124      1      0.0000000      8.1460000     10.8620000      2.7160000
-    125    125      1      0.0000000      9.5040000     12.2200000      4.0730000
-    126    126      1      0.0000000      6.7890000     12.2200000      1.3580000
-    127    127      1      0.0000000      6.7890000     14.9350000      4.0730000
-    128    128      1      0.0000000      9.5040000     14.9350000      1.3580000
-    129    129      1      0.0000000      5.4310000     10.8620000      5.4310000
-    130    130      1      0.0000000      5.4310000     13.5780000      8.1460000
-    131    131      1      0.0000000      8.1460000     13.5780000      5.4310000
-    132    132      1      0.0000000      8.1460000     10.8620000      8.1460000
-    133    133      1      0.0000000      9.5040000     12.2200000      9.5040000
-    134    134      1      0.0000000      6.7890000     12.2200000      6.7890000
-    135    135      1      0.0000000      6.7890000     14.9350000      9.5040000
-    136    136      1      0.0000000      9.5040000     14.9350000      6.7890000
-    137    137      1      0.0000000      5.4310000     10.8620000     10.8620000
-    138    138      1      0.0000000      5.4310000     13.5780000     13.5780000
-    139    139      1      0.0000000      8.1460000     13.5780000     10.8620000
-    140    140      1      0.0000000      8.1460000     10.8620000     13.5780000
-    141    141      1      0.0000000      9.5040000     12.2200000     14.9350000
-    142    142      1      0.0000000      6.7890000     12.2200000     12.2200000
-    143    143      1      0.0000000      6.7890000     14.9350000     14.9350000
-    144    144      1      0.0000000      9.5040000     14.9350000     12.2200000
-    145    145      1      0.0000000     10.8620000      0.0000000      0.0000000
-    146    146      1      0.0000000     10.8620000      2.7160000      2.7160000
-    147    147      1      0.0000000     13.5780000      2.7160000      0.0000000
-    148    148      1      0.0000000     13.5780000      0.0000000      2.7160000
-    149    149      1      0.0000000     14.9350000      1.3580000      4.0730000
-    150    150      1      0.0000000     12.2200000      1.3580000      1.3580000
-    151    151      1      0.0000000     12.2200000      4.0730000      4.0730000
-    152    152      1      0.0000000     14.9350000      4.0730000      1.3580000
-    153    153      1      0.0000000     10.8620000      0.0000000      5.4310000
-    154    154      1      0.0000000     10.8620000      2.7160000      8.1460000
-    155    155      1      0.0000000     13.5780000      2.7160000      5.4310000
-    156    156      1      0.0000000     13.5780000      0.0000000      8.1460000
-    157    157      1      0.0000000     14.9350000      1.3580000      9.5040000
-    158    158      1      0.0000000     12.2200000      1.3580000      6.7890000
-    159    159      1      0.0000000     12.2200000      4.0730000      9.5040000
-    160    160      1      0.0000000     14.9350000      4.0730000      6.7890000
-    161    161      1      0.0000000     10.8620000      0.0000000     10.8620000
-    162    162      1      0.0000000     10.8620000      2.7160000     13.5780000
-    163    163      1      0.0000000     13.5780000      2.7160000     10.8620000
-    164    164      1      0.0000000     13.5780000      0.0000000     13.5780000
-    165    165      1      0.0000000     14.9350000      1.3580000     14.9350000
-    166    166      1      0.0000000     12.2200000      1.3580000     12.2200000
-    167    167      1      0.0000000     12.2200000      4.0730000     14.9350000
-    168    168      1      0.0000000     14.9350000      4.0730000     12.2200000
-    169    169      1      0.0000000     10.8620000      5.4310000      0.0000000
-    170    170      1      0.0000000     10.8620000      8.1460000      2.7160000
-    171    171      1      0.0000000     13.5780000      8.1460000      0.0000000
-    172    172      1      0.0000000     13.5780000      5.4310000      2.7160000
-    173    173      1      0.0000000     14.9350000      6.7890000      4.0730000
-    174    174      1      0.0000000     12.2200000      6.7890000      1.3580000
-    175    175      1      0.0000000     12.2200000      9.5040000      4.0730000
-    176    176      1      0.0000000     14.9350000      9.5040000      1.3580000
-    177    177      1      0.0000000     10.8620000      5.4310000      5.4310000
-    178    178      1      0.0000000     10.8620000      8.1460000      8.1460000
-    179    179      1      0.0000000     13.5780000      8.1460000      5.4310000
-    180    180      1      0.0000000     13.5780000      5.4310000      8.1460000
-    181    181      1      0.0000000     14.9350000      6.7890000      9.5040000
-    182    182      1      0.0000000     12.2200000      6.7890000      6.7890000
-    183    183      1      0.0000000     12.2200000      9.5040000      9.5040000
-    184    184      1      0.0000000     14.9350000      9.5040000      6.7890000
-    185    185      1      0.0000000     10.8620000      5.4310000     10.8620000
-    186    186      1      0.0000000     10.8620000      8.1460000     13.5780000
-    187    187      1      0.0000000     13.5780000      8.1460000     10.8620000
-    188    188      1      0.0000000     13.5780000      5.4310000     13.5780000
-    189    189      1      0.0000000     14.9350000      6.7890000     14.9350000
-    190    190      1      0.0000000     12.2200000      6.7890000     12.2200000
-    191    191      1      0.0000000     12.2200000      9.5040000     14.9350000
-    192    192      1      0.0000000     14.9350000      9.5040000     12.2200000
-    193    193      1      0.0000000     10.8620000     10.8620000      0.0000000
-    194    194      1      0.0000000     10.8620000     13.5780000      2.7160000
-    195    195      1      0.0000000     13.5780000     13.5780000      0.0000000
-    196    196      1      0.0000000     13.5780000     10.8620000      2.7160000
-    197    197      1      0.0000000     14.9350000     12.2200000      4.0730000
-    198    198      1      0.0000000     12.2200000     12.2200000      1.3580000
-    199    199      1      0.0000000     12.2200000     14.9350000      4.0730000
-    200    200      1      0.0000000     14.9350000     14.9350000      1.3580000
-    201    201      1      0.0000000     10.8620000     10.8620000      5.4310000
-    202    202      1      0.0000000     10.8620000     13.5780000      8.1460000
-    203    203      1      0.0000000     13.5780000     13.5780000      5.4310000
-    204    204      1      0.0000000     13.5780000     10.8620000      8.1460000
-    205    205      1      0.0000000     14.9350000     12.2200000      9.5040000
-    206    206      1      0.0000000     12.2200000     12.2200000      6.7890000
-    207    207      1      0.0000000     12.2200000     14.9350000      9.5040000
-    208    208      1      0.0000000     14.9350000     14.9350000      6.7890000
-    209    209      1      0.0000000     10.8620000     10.8620000     10.8620000
-    210    210      1      0.0000000     10.8620000     13.5780000     13.5780000
-    211    211      1      0.0000000     13.5780000     13.5780000     10.8620000
-    212    212      1      0.0000000     13.5780000     10.8620000     13.5780000
-    213    213      1      0.0000000     14.9350000     12.2200000     14.9350000
-    214    214      1      0.0000000     12.2200000     12.2200000     12.2200000
-    215    215      1      0.0000000     12.2200000     14.9350000     14.9350000
-    216    216      1      0.0000000     14.9350000     14.9350000     12.2200000
-
diff --git a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp
deleted file mode 100755
index 8c1ecd30bd..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_512.lmp
+++ /dev/null
@@ -1,534 +0,0 @@
-LAMMPS description
-
-     512      atoms    
-       0      bonds    
-       0      angles   
-       0      dihedrals
-       0      impropers
-
-       1      atom types    
-       0      bond types    
-       0      angle types   
-       0      dihedral types
-       0      improper types
-
-
-  0.0000000      21.724000     xlo xhi
-  0.0000000      21.724000     ylo yhi
-  0.0000000      21.724000     zlo zhi
-
- Atoms
-
-      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
-      2      2      1      0.0000000      0.0000000      2.7150000      2.7150000
-      3      3      1      0.0000000      2.7150000      2.7150000      0.0000000
-      4      4      1      0.0000000      2.7150000      0.0000000      2.7150000
-      5      5      1      0.0000000      4.0730000      1.3580000      4.0730000
-      6      6      1      0.0000000      1.3580000      1.3580000      1.3580000
-      7      7      1      0.0000000      1.3580000      4.0730000      4.0730000
-      8      8      1      0.0000000      4.0730000      4.0730000      1.3580000
-      9      9      1      0.0000000      0.0000000      0.0000000      5.4310000
-     10     10      1      0.0000000      0.0000000      2.7150000      8.1460000
-     11     11      1      0.0000000      2.7150000      2.7150000      5.4310000
-     12     12      1      0.0000000      2.7150000      0.0000000      8.1460000
-     13     13      1      0.0000000      4.0730000      1.3580000      9.5040000
-     14     14      1      0.0000000      1.3580000      1.3580000      6.7890000
-     15     15      1      0.0000000      1.3580000      4.0730000      9.5040000
-     16     16      1      0.0000000      4.0730000      4.0730000      6.7890000
-     17     17      1      0.0000000      0.0000000      0.0000000     10.8620000
-     18     18      1      0.0000000      0.0000000      2.7150000     13.5770000
-     19     19      1      0.0000000      2.7150000      2.7150000     10.8620000
-     20     20      1      0.0000000      2.7150000      0.0000000     13.5770000
-     21     21      1      0.0000000      4.0730000      1.3580000     14.9350000
-     22     22      1      0.0000000      1.3580000      1.3580000     12.2200000
-     23     23      1      0.0000000      1.3580000      4.0730000     14.9350000
-     24     24      1      0.0000000      4.0730000      4.0730000     12.2200000
-     25     25      1      0.0000000      0.0000000      0.0000000     16.2930000
-     26     26      1      0.0000000      0.0000000      2.7150000     19.0080000
-     27     27      1      0.0000000      2.7150000      2.7150000     16.2930000
-     28     28      1      0.0000000      2.7150000      0.0000000     19.0080000
-     29     29      1      0.0000000      4.0730000      1.3580000     20.3660000
-     30     30      1      0.0000000      1.3580000      1.3580000     17.6510000
-     31     31      1      0.0000000      1.3580000      4.0730000     20.3660000
-     32     32      1      0.0000000      4.0730000      4.0730000     17.6510000
-     33     33      1      0.0000000      0.0000000      5.4310000      0.0000000
-     34     34      1      0.0000000      0.0000000      8.1460000      2.7150000
-     35     35      1      0.0000000      2.7150000      8.1460000      0.0000000
-     36     36      1      0.0000000      2.7150000      5.4310000      2.7150000
-     37     37      1      0.0000000      4.0730000      6.7890000      4.0730000
-     38     38      1      0.0000000      1.3580000      6.7890000      1.3580000
-     39     39      1      0.0000000      1.3580000      9.5040000      4.0730000
-     40     40      1      0.0000000      4.0730000      9.5040000      1.3580000
-     41     41      1      0.0000000      0.0000000      5.4310000      5.4310000
-     42     42      1      0.0000000      0.0000000      8.1460000      8.1460000
-     43     43      1      0.0000000      2.7150000      8.1460000      5.4310000
-     44     44      1      0.0000000      2.7150000      5.4310000      8.1460000
-     45     45      1      0.0000000      4.0730000      6.7890000      9.5040000
-     46     46      1      0.0000000      1.3580000      6.7890000      6.7890000
-     47     47      1      0.0000000      1.3580000      9.5040000      9.5040000
-     48     48      1      0.0000000      4.0730000      9.5040000      6.7890000
-     49     49      1      0.0000000      0.0000000      5.4310000     10.8620000
-     50     50      1      0.0000000      0.0000000      8.1460000     13.5770000
-     51     51      1      0.0000000      2.7150000      8.1460000     10.8620000
-     52     52      1      0.0000000      2.7150000      5.4310000     13.5770000
-     53     53      1      0.0000000      4.0730000      6.7890000     14.9350000
-     54     54      1      0.0000000      1.3580000      6.7890000     12.2200000
-     55     55      1      0.0000000      1.3580000      9.5040000     14.9350000
-     56     56      1      0.0000000      4.0730000      9.5040000     12.2200000
-     57     57      1      0.0000000      0.0000000      5.4310000     16.2930000
-     58     58      1      0.0000000      0.0000000      8.1460000     19.0080000
-     59     59      1      0.0000000      2.7150000      8.1460000     16.2930000
-     60     60      1      0.0000000      2.7150000      5.4310000     19.0080000
-     61     61      1      0.0000000      4.0730000      6.7890000     20.3660000
-     62     62      1      0.0000000      1.3580000      6.7890000     17.6510000
-     63     63      1      0.0000000      1.3580000      9.5040000     20.3660000
-     64     64      1      0.0000000      4.0730000      9.5040000     17.6510000
-     65     65      1      0.0000000      0.0000000     10.8620000      0.0000000
-     66     66      1      0.0000000      0.0000000     13.5770000      2.7150000
-     67     67      1      0.0000000      2.7150000     13.5770000      0.0000000
-     68     68      1      0.0000000      2.7150000     10.8620000      2.7150000
-     69     69      1      0.0000000      4.0730000     12.2200000      4.0730000
-     70     70      1      0.0000000      1.3580000     12.2200000      1.3580000
-     71     71      1      0.0000000      1.3580000     14.9350000      4.0730000
-     72     72      1      0.0000000      4.0730000     14.9350000      1.3580000
-     73     73      1      0.0000000      0.0000000     10.8620000      5.4310000
-     74     74      1      0.0000000      0.0000000     13.5770000      8.1460000
-     75     75      1      0.0000000      2.7150000     13.5770000      5.4310000
-     76     76      1      0.0000000      2.7150000     10.8620000      8.1460000
-     77     77      1      0.0000000      4.0730000     12.2200000      9.5040000
-     78     78      1      0.0000000      1.3580000     12.2200000      6.7890000
-     79     79      1      0.0000000      1.3580000     14.9350000      9.5040000
-     80     80      1      0.0000000      4.0730000     14.9350000      6.7890000
-     81     81      1      0.0000000      0.0000000     10.8620000     10.8620000
-     82     82      1      0.0000000      0.0000000     13.5770000     13.5770000
-     83     83      1      0.0000000      2.7150000     13.5770000     10.8620000
-     84     84      1      0.0000000      2.7150000     10.8620000     13.5770000
-     85     85      1      0.0000000      4.0730000     12.2200000     14.9350000
-     86     86      1      0.0000000      1.3580000     12.2200000     12.2200000
-     87     87      1      0.0000000      1.3580000     14.9350000     14.9350000
-     88     88      1      0.0000000      4.0730000     14.9350000     12.2200000
-     89     89      1      0.0000000      0.0000000     10.8620000     16.2930000
-     90     90      1      0.0000000      0.0000000     13.5770000     19.0080000
-     91     91      1      0.0000000      2.7150000     13.5770000     16.2930000
-     92     92      1      0.0000000      2.7150000     10.8620000     19.0080000
-     93     93      1      0.0000000      4.0730000     12.2200000     20.3660000
-     94     94      1      0.0000000      1.3580000     12.2200000     17.6510000
-     95     95      1      0.0000000      1.3580000     14.9350000     20.3660000
-     96     96      1      0.0000000      4.0730000     14.9350000     17.6510000
-     97     97      1      0.0000000      0.0000000     16.2930000      0.0000000
-     98     98      1      0.0000000      0.0000000     19.0080000      2.7150000
-     99     99      1      0.0000000      2.7150000     19.0080000      0.0000000
-    100    100      1      0.0000000      2.7150000     16.2930000      2.7150000
-    101    101      1      0.0000000      4.0730000     17.6510000      4.0730000
-    102    102      1      0.0000000      1.3580000     17.6510000      1.3580000
-    103    103      1      0.0000000      1.3580000     20.3660000      4.0730000
-    104    104      1      0.0000000      4.0730000     20.3660000      1.3580000
-    105    105      1      0.0000000      0.0000000     16.2930000      5.4310000
-    106    106      1      0.0000000      0.0000000     19.0080000      8.1460000
-    107    107      1      0.0000000      2.7150000     19.0080000      5.4310000
-    108    108      1      0.0000000      2.7150000     16.2930000      8.1460000
-    109    109      1      0.0000000      4.0730000     17.6510000      9.5040000
-    110    110      1      0.0000000      1.3580000     17.6510000      6.7890000
-    111    111      1      0.0000000      1.3580000     20.3660000      9.5040000
-    112    112      1      0.0000000      4.0730000     20.3660000      6.7890000
-    113    113      1      0.0000000      0.0000000     16.2930000     10.8620000
-    114    114      1      0.0000000      0.0000000     19.0080000     13.5770000
-    115    115      1      0.0000000      2.7150000     19.0080000     10.8620000
-    116    116      1      0.0000000      2.7150000     16.2930000     13.5770000
-    117    117      1      0.0000000      4.0730000     17.6510000     14.9350000
-    118    118      1      0.0000000      1.3580000     17.6510000     12.2200000
-    119    119      1      0.0000000      1.3580000     20.3660000     14.9350000
-    120    120      1      0.0000000      4.0730000     20.3660000     12.2200000
-    121    121      1      0.0000000      0.0000000     16.2930000     16.2930000
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-    123    123      1      0.0000000      2.7150000     19.0080000     16.2930000
-    124    124      1      0.0000000      2.7150000     16.2930000     19.0080000
-    125    125      1      0.0000000      4.0730000     17.6510000     20.3660000
-    126    126      1      0.0000000      1.3580000     17.6510000     17.6510000
-    127    127      1      0.0000000      1.3580000     20.3660000     20.3660000
-    128    128      1      0.0000000      4.0730000     20.3660000     17.6510000
-    129    129      1      0.0000000      5.4310000      0.0000000      0.0000000
-    130    130      1      0.0000000      5.4310000      2.7150000      2.7150000
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-    132    132      1      0.0000000      8.1460000      0.0000000      2.7150000
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-    153    153      1      0.0000000      5.4310000      0.0000000     16.2930000
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-    155    155      1      0.0000000      8.1460000      2.7150000     16.2930000
-    156    156      1      0.0000000      8.1460000      0.0000000     19.0080000
-    157    157      1      0.0000000      9.5040000      1.3580000     20.3660000
-    158    158      1      0.0000000      6.7890000      1.3580000     17.6510000
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-    447    447      1      0.0000000     17.6510000      9.5040000     20.3660000
-    448    448      1      0.0000000     20.3660000      9.5040000     17.6510000
-    449    449      1      0.0000000     16.2930000     10.8620000      0.0000000
-    450    450      1      0.0000000     16.2930000     13.5770000      2.7150000
-    451    451      1      0.0000000     19.0080000     13.5770000      0.0000000
-    452    452      1      0.0000000     19.0080000     10.8620000      2.7150000
-    453    453      1      0.0000000     20.3660000     12.2200000      4.0730000
-    454    454      1      0.0000000     17.6510000     12.2200000      1.3580000
-    455    455      1      0.0000000     17.6510000     14.9350000      4.0730000
-    456    456      1      0.0000000     20.3660000     14.9350000      1.3580000
-    457    457      1      0.0000000     16.2930000     10.8620000      5.4310000
-    458    458      1      0.0000000     16.2930000     13.5770000      8.1460000
-    459    459      1      0.0000000     19.0080000     13.5770000      5.4310000
-    460    460      1      0.0000000     19.0080000     10.8620000      8.1460000
-    461    461      1      0.0000000     20.3660000     12.2200000      9.5040000
-    462    462      1      0.0000000     17.6510000     12.2200000      6.7890000
-    463    463      1      0.0000000     17.6510000     14.9350000      9.5040000
-    464    464      1      0.0000000     20.3660000     14.9350000      6.7890000
-    465    465      1      0.0000000     16.2930000     10.8620000     10.8620000
-    466    466      1      0.0000000     16.2930000     13.5770000     13.5770000
-    467    467      1      0.0000000     19.0080000     13.5770000     10.8620000
-    468    468      1      0.0000000     19.0080000     10.8620000     13.5770000
-    469    469      1      0.0000000     20.3660000     12.2200000     14.9350000
-    470    470      1      0.0000000     17.6510000     12.2200000     12.2200000
-    471    471      1      0.0000000     17.6510000     14.9350000     14.9350000
-    472    472      1      0.0000000     20.3660000     14.9350000     12.2200000
-    473    473      1      0.0000000     16.2930000     10.8620000     16.2930000
-    474    474      1      0.0000000     16.2930000     13.5770000     19.0080000
-    475    475      1      0.0000000     19.0080000     13.5770000     16.2930000
-    476    476      1      0.0000000     19.0080000     10.8620000     19.0080000
-    477    477      1      0.0000000     20.3660000     12.2200000     20.3660000
-    478    478      1      0.0000000     17.6510000     12.2200000     17.6510000
-    479    479      1      0.0000000     17.6510000     14.9350000     20.3660000
-    480    480      1      0.0000000     20.3660000     14.9350000     17.6510000
-    481    481      1      0.0000000     16.2930000     16.2930000      0.0000000
-    482    482      1      0.0000000     16.2930000     19.0080000      2.7150000
-    483    483      1      0.0000000     19.0080000     19.0080000      0.0000000
-    484    484      1      0.0000000     19.0080000     16.2930000      2.7150000
-    485    485      1      0.0000000     20.3660000     17.6510000      4.0730000
-    486    486      1      0.0000000     17.6510000     17.6510000      1.3580000
-    487    487      1      0.0000000     17.6510000     20.3660000      4.0730000
-    488    488      1      0.0000000     20.3660000     20.3660000      1.3580000
-    489    489      1      0.0000000     16.2930000     16.2930000      5.4310000
-    490    490      1      0.0000000     16.2930000     19.0080000      8.1460000
-    491    491      1      0.0000000     19.0080000     19.0080000      5.4310000
-    492    492      1      0.0000000     19.0080000     16.2930000      8.1460000
-    493    493      1      0.0000000     20.3660000     17.6510000      9.5040000
-    494    494      1      0.0000000     17.6510000     17.6510000      6.7890000
-    495    495      1      0.0000000     17.6510000     20.3660000      9.5040000
-    496    496      1      0.0000000     20.3660000     20.3660000      6.7890000
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-    498    498      1      0.0000000     16.2930000     19.0080000     13.5770000
-    499    499      1      0.0000000     19.0080000     19.0080000     10.8620000
-    500    500      1      0.0000000     19.0080000     16.2930000     13.5770000
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-    502    502      1      0.0000000     17.6510000     17.6510000     12.2200000
-    503    503      1      0.0000000     17.6510000     20.3660000     14.9350000
-    504    504      1      0.0000000     20.3660000     20.3660000     12.2200000
-    505    505      1      0.0000000     16.2930000     16.2930000     16.2930000
-    506    506      1      0.0000000     16.2930000     19.0080000     19.0080000
-    507    507      1      0.0000000     19.0080000     19.0080000     16.2930000
-    508    508      1      0.0000000     19.0080000     16.2930000     19.0080000
-    509    509      1      0.0000000     20.3660000     17.6510000     20.3660000
-    510    510      1      0.0000000     17.6510000     17.6510000     17.6510000
-    511    511      1      0.0000000     17.6510000     20.3660000     20.3660000
-    512    512      1      0.0000000     20.3660000     20.3660000     17.6510000
-
diff --git a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp b/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp
deleted file mode 100755
index 5066049895..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/lmp_bank/silicon_8.lmp
+++ /dev/null
@@ -1,29 +0,0 @@
-LAMMPS description
-
-       8      atoms    
-       0      bonds    
-       0      angles   
-       0      dihedrals
-       0      impropers
-
-       1      atom types    
-       0      bond types    
-       0      angle types   
-       0      dihedral types
-       0      improper types
-
-
-  0.0000000      5.4310000     xlo xhi
-  0.0000000      5.4310000     ylo yhi
-  0.0000000      5.4310000     zlo zhi
-
- Atoms
-
-      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
-      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
-      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
-      4      4      1      0.0000000      4.0732500      4.0732500      1.3572000
-      5      5      1      0.0000000      2.7155000      0.0000000      2.7144000
-      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
-      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
-      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/examples/USER/phonon/third_order_command/silicon/results/out.silicon b/examples/USER/phonon/third_order_command/silicon/results/out.silicon
deleted file mode 100755
index 0729dc549c..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/results/out.silicon
+++ /dev/null
@@ -1,58 +0,0 @@
-LAMMPS (16 Jul 2018)
-Reading data file ...
-  orthogonal box = (0 0 0) to (5.431 5.431 5.431)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  8 atoms
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:   0          0          0         
-  special bond factors coul: 0          0          0         
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4
-  ghost atom cutoff = 4
-  binsize = 2, bins = 3 3 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Calculating Anharmonic Dynamical Matrix...
-Third Order calculation took 0.043923 seconds
-Finished Calculating Third Order Tensor
-Loop time of 1.22619e+06 on 4 procs for 0 steps with 8 atoms
-
-0.0% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.013707   | 0.016582   | 0.019588   |   2.2 |  0.00
-Bond    | 8.1341e-05 | 8.7207e-05 | 9.3228e-05 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.019285   | 0.022435   | 0.025684   |   2.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.226e+06  |            |       |100.00
-
-Nlocal:    2 ave 2 max 2 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    56 ave 56 max 56 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  32 ave 32 max 32 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 128
-Ave neighs/atom = 16
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/USER/phonon/third_order_command/silicon/results/third_order b/examples/USER/phonon/third_order_command/silicon/results/third_order
deleted file mode 100755
index 276896aa1f..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/results/third_order
+++ /dev/null
@@ -1,4608 +0,0 @@
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-8 3 8 2 3 80814.34600793 -71994.23528892 72004.04746888
-8 3 8 2 4 -2964.47808967 -7.15560722 1.56395008
-8 3 8 2 5 80594.00043836 71866.80549331 -71885.93710183
-8 3 8 2 6 -2952.52351235 4.39191461 -7.06991132
-8 3 8 2 7 80797.49605261 72010.98883636 72003.52258152
-8 3 8 2 8 -328876.37815948 126.85134831 -114.42544356
-8 3 8 3 1 67028.69378317 -67026.93701732 -74118.22946612
-8 3 8 3 2 -4.45618653 2.31378916 3.62065156
-8 3 8 3 3 -67026.84060944 67028.80090304 -74118.52940176
-8 3 8 3 4 1.44611823 -3.64207553 3.06362824
-8 3 8 3 5 -66906.88778066 -66906.98418854 74137.23253080
-8 3 8 3 6 1.30686240 1.67106995 3.85631527
-8 3 8 3 7 67020.44555329 67018.21746002 74090.72108389
-8 3 8 3 8 -113.37566885 -113.37566885 -1.74605386
diff --git a/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp b/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp
deleted file mode 100755
index 5066049895..0000000000
--- a/examples/USER/phonon/third_order_command/silicon/silicon_input_file.lmp
+++ /dev/null
@@ -1,29 +0,0 @@
-LAMMPS description
-
-       8      atoms    
-       0      bonds    
-       0      angles   
-       0      dihedrals
-       0      impropers
-
-       1      atom types    
-       0      bond types    
-       0      angle types   
-       0      dihedral types
-       0      improper types
-
-
-  0.0000000      5.4310000     xlo xhi
-  0.0000000      5.4310000     ylo yhi
-  0.0000000      5.4310000     zlo zhi
-
- Atoms
-
-      1      1      1      0.0000000      0.0000000      0.0000000      0.0000000
-      2      2      1      0.0000000      1.3577500      1.3577500      1.3572000
-      3      3      1      0.0000000      2.7155000      2.7155000      0.0000000
-      4      4      1      0.0000000      4.0732500      4.0732500      1.3572000
-      5      5      1      0.0000000      2.7155000      0.0000000      2.7144000
-      6      6      1      0.0000000      4.0732500      1.3577500      4.0732500
-      7      7      1      0.0000000      0.0000000      2.7155000      2.7155000
-      8      8      1      0.0000000      1.3577500      4.0732500      4.0732500
diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README
index b1ffcb9b09..697f4ca086 100644
--- a/src/USER-PHONON/README
+++ b/src/USER-PHONON/README
@@ -3,12 +3,11 @@ matrices from finite temperature MD simulations, which can then be
 used to compute phonon dispersion relations, directly from molecular
 dynamics simulations.
 
-It also contains two commands to compute the dynamical matrix and
-the corresponding third order matrix at pre-optimized positions
-through finite differences.
+It also contains a command to compute the dynamical matrix at
+pre-optimized positions through finite differences.
 
 See the doc page for the fix phonon command or the dynamical_matrix
-third_order commands for detailed usage instructions.
+command for detailed usage instructions.
 
 Use of this package requires building LAMMPS with FFT suppport, as
 described in doc/Section_start.html.
@@ -30,5 +29,5 @@ The person who created fix phonon is Ling-Ti Kong (konglt at
 sjtu.edu.cn) at Shanghai Jiao Tong University.  Contact him directly
 if you have questions.
 
-The person who created dynamical_matrix and third_order is
-Charlie Sievers at UC Davis.
+The person who created the dynamical_matrix command is Charlie Sievers
+at UC Davis. Contact him directly if you have questions about his code.
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
deleted file mode 100644
index f7d72687c6..0000000000
--- a/src/USER-PHONON/third_order.cpp
+++ /dev/null
@@ -1,560 +0,0 @@
-//
-// Created by charlie sievers on 7/5/18.
-//
-
-
-#include <mpi.h>
-#include <cstdlib>
-#include "third_order.h"
-#include "atom.h"
-#include "complex"
-#include "domain.h"
-#include "comm.h"
-#include "group.h"
-#include "force.h"
-#include "math_extra.h"
-#include "memory.h"
-#include "bond.h"
-#include "angle.h"
-#include "dihedral.h"
-#include "improper.h"
-#include "kspace.h"
-#include "update.h"
-#include "neighbor.h"
-#include "pair.h"
-#include "timer.h"
-#include "finish.h"
-#include <algorithm>
-
-
-using namespace LAMMPS_NS;
-enum{REGULAR,BALLISTICO};
-
-/* ---------------------------------------------------------------------- */
-
-ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
-{
-    external_force_clear = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-ThirdOrder::~ThirdOrder()
-{
-    if (fp && me == 0) fclose(fp);
-    memory->destroy(groupmap);
-    fp = NULL;
-}
-
-/* ----------------------------------------------------------------------
-   setup without output or one-time post-init setup
-   flag = 0 = just force calculation
-   flag = 1 = reneighbor and force calculation
-------------------------------------------------------------------------- */
-
-void ThirdOrder::setup()
-{
-    // setup domain, communication and neighboring
-    // acquire ghosts
-    // build neighbor lists
-    if (triclinic) domain->x2lamda(atom->nlocal);
-    domain->pbc();
-    domain->reset_box();
-    comm->setup();
-    if (neighbor->style) neighbor->setup_bins();
-    comm->exchange();
-    comm->borders();
-    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-    domain->image_check();
-    domain->box_too_small_check();
-    neighbor->build(1);
-    neighbor->ncalls = 0;
-    neighbor->every = 3;                       // build every this many steps
-    neighbor->delay = 1;
-    neighbor->ago = 0;
-    neighbor->ndanger = 0;
-
-    // compute all forces
-
-    external_force_clear = 0;
-    eflag=0;
-    vflag=0;
-    update_force();
-
-    if (gcount == atom->natoms)
-        for (bigint i=0; i<atom->natoms; i++)
-            groupmap[i] = i;
-    else
-        create_groupmap();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ThirdOrder::command(int narg, char **arg)
-{
-    MPI_Comm_rank(world,&me);
-
-    if (domain->box_exist == 0)
-        error->all(FLERR,"Third_order command before simulation box is defined");
-    if (narg < 2) error->all(FLERR,"Illegal third_oreder command");
-
-    lmp->init();
-
-    // orthogonal vs triclinic simulation box
-
-    triclinic = domain->triclinic;
-
-    if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
-    else pair_compute_flag = 0;
-    if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
-    else kspace_compute_flag = 0;
-
-    // group and style
-
-    igroup = group->find(arg[0]);
-    if (igroup == -1) error->all(FLERR,"Could not find third_order group ID");
-    groupbit = group->bitmask[igroup];
-    gcount = group->count(igroup);
-    dynlen = (gcount)*3;
-    memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
-    update->setupflag = 1;
-
-    int style = -1;
-    if (strcmp(arg[1],"regular") == 0) style = REGULAR;
-    else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO;
-    else error->all(FLERR,"Illegal Dynamical Matrix command");
-
-    // set option defaults
-
-    binaryflag = 0;
-    scaleflag = 0;
-    compressed = 0;
-    file_flag = 0;
-    file_opened = 0;
-    conversion = 1;
-
-    // read options from end of input line
-    if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
-    else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK
-    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
-    del = force->numeric(FLERR, arg[2]);
-
-    // move atoms by 3-vector or specified variable(s)
-
-    if (style == REGULAR) {
-        setup();
-        timer->init();
-        timer->barrier_start();
-        calculateMatrix();
-        timer->barrier_stop();
-    }
-
-    if (style == BALLISTICO) {
-        setup();
-        convert_units(update->unit_style);
-        conversion = conv_energy/conv_distance/conv_distance;
-        timer->init();
-        timer->barrier_start();
-        calculateMatrix();
-        timer->barrier_stop();
-    }
-
-    Finish finish(lmp);
-    finish.end(1);
-}
-
-/* ----------------------------------------------------------------------
-   parse optional parameters
-------------------------------------------------------------------------- */
-
-void ThirdOrder::options(int narg, char **arg)
-{
-    if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
-    int iarg = 0;
-    const char *filename = "third_order.txt";
-
-    while (iarg < narg) {
-        if (strcmp(arg[iarg],"file") == 0) {
-            if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
-            filename = arg[iarg + 1];
-            file_flag = 1;
-            iarg += 2;
-        }
-        else if (strcmp(arg[iarg],"binary") == 0) {
-            if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
-            if (strcmp(arg[iarg+1],"gzip") == 0) {
-                compressed = 1;
-            }
-            else if (strcmp(arg[iarg+1],"yes") == 0) {
-                binaryflag = 1;
-            }
-            iarg += 2;
-        } else error->all(FLERR,"Illegal dynamical_matrix command");
-    }
-    if (file_flag == 1 && me == 0) {
-        openfile(filename);
-    }
-}
-
-/* ----------------------------------------------------------------------
-   generic opening of a file
-   ASCII or binary or gzipped
-   some derived classes override this function
-------------------------------------------------------------------------- */
-
-void ThirdOrder::openfile(const char* filename)
-{
-    // if file already opened, return
-    if (file_opened) return;
-
-    if (compressed) {
-#ifdef LAMMPS_GZIP
-        char gzip[128];
-    sprintf(gzip,"gzip -6 > %s",filename);
-#ifdef _WIN32
-    fp = _popen(gzip,"wb");
-#else
-    fp = popen(gzip,"w");
-#endif
-#else
-        error->one(FLERR,"Cannot open gzipped file");
-#endif
-    } else if (binaryflag) {
-        fp = fopen(filename,"wb");
-    } else {
-        fp = fopen(filename,"w");
-    }
-
-    if (fp == NULL) error->one(FLERR,"Cannot open dump file");
-
-    file_opened = 1;
-}
-
-/* ----------------------------------------------------------------------
-   create dynamical matrix
-------------------------------------------------------------------------- */
-
-void ThirdOrder::calculateMatrix()
-{
-    int local_idx; // local index
-    int local_jdx; // second local index
-    int local_kdx; // third local index
-    int nlocal = atom->nlocal;
-    int natoms = atom->natoms;
-    int *gm = groupmap;
-    double **f = atom->f;
-
-    double *dynmat = new double[3*dynlen];
-    double *fdynmat = new double[3*dynlen];
-    memset(&dynmat[0],0,dynlen*sizeof(double));
-    memset(&fdynmat[0],0,dynlen*sizeof(double));
-
-    if (comm->me == 0 && screen) fprintf(screen,"Calculating Anharmonic Dynamical Matrix...\n");
-
-    update->nsteps = 0;
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        for (bigint alpha=0; alpha<3; alpha++){
-            for (bigint j=1; j<=natoms; j++){
-                local_jdx = atom->map(j);
-                for (int beta=0; beta<3; beta++){
-                    displace_atom(local_idx, alpha, 1);
-                    displace_atom(local_jdx, beta, 1);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, -2);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, 1);
-                    displace_atom(local_idx,alpha,-2);
-                    displace_atom(local_jdx, beta, 1);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, -2);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
-                                dynmat[gm[k-1]*3+gamma] /= -(4 * del * del);
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, 1);
-                    displace_atom(local_idx, alpha, 1);
-                    MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world);
-                    if (me == 0){
-                        writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta);
-                    }
-                    memset(&dynmat[0],0,dynlen*sizeof(double));
-                }
-            }
-        }
-    }
-
-    delete [] dynmat;
-    delete [] fdynmat;
-
-    if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n");
-
-}
-
-/* ----------------------------------------------------------------------
-   write dynamical matrix
-------------------------------------------------------------------------- */
-
-void ThirdOrder::writeMatrix(double *dynmat, int i, int a, int j, int b)
-{
-    if (me != 0)
-        return;
-
-    if (!binaryflag && fp) {
-        clearerr(fp);
-        for (int k = 0; k < gcount; k++){
-            if (dynmat[k*3] > 1.0e-16
-                && dynmat[k*3+1] > 1.0e-16
-                && dynmat[k*3+2] > 1.0e-16)
-                fprintf(fp,
-                        "%d %d %d %d %d %7.8f %7.8f %7.8f\n",
-                        i+1, a + 1, j+1, b + 1, groupmap[k]+1,
-                        dynmat[k*3] * conversion,
-                        dynmat[k*3+1] * conversion,
-                        dynmat[k*3+2] * conversion);
-        }
-    }
-    else if (binaryflag && fp){
-        clearerr(fp);
-        fwrite(&dynmat[0], sizeof(double), dynlen, fp);
-    }
-    if (ferror(fp)) error->one(FLERR,"Error writing to file");
-
-}
-
-/* ----------------------------------------------------------------------
-  Displace atoms
-   ---------------------------------------------------------------------- */
-
-void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
-{
-    if (local_idx < 0) return;
-
-    double **x = atom->x;
-    int *sametag = atom->sametag;
-    int j = local_idx;
-
-    x[local_idx][direction] += del*magnitude;
-
-    while (sametag[j] >= 0){
-        j = sametag[j];
-        x[j][direction] += del*magnitude;
-    }
-}
-
-/* ----------------------------------------------------------------------
-   evaluate potential energy and forces
-   may migrate atoms due to reneighboring
-   return new energy, which should include nextra_global dof
-   return negative gradient stored in atom->f
-   return negative gradient for nextra_global dof in fextra
-------------------------------------------------------------------------- */
-
-void ThirdOrder::update_force()
-{
-    force_clear();
-
-    timer->stamp();
-
-    if (pair_compute_flag) {
-        force->pair->compute(eflag,vflag);
-        timer->stamp(Timer::PAIR);
-    }
-
-    if (atom->molecular) {
-        if (force->bond) force->bond->compute(eflag,vflag);
-        if (force->angle) force->angle->compute(eflag,vflag);
-        if (force->dihedral) force->dihedral->compute(eflag,vflag);
-        if (force->improper) force->improper->compute(eflag,vflag);
-        timer->stamp(Timer::BOND);
-    }
-
-    if (kspace_compute_flag) {
-        force->kspace->compute(eflag,vflag);
-        timer->stamp(Timer::KSPACE);
-    }
-
-    if (force->newton) {
-        comm->reverse_comm();
-        timer->stamp(Timer::COMM);
-    }
-    ++ update->nsteps;
-}
-
-/* ----------------------------------------------------------------------
-   clear force on own & ghost atoms
-   clear other arrays as needed
-------------------------------------------------------------------------- */
-
-void ThirdOrder::force_clear()
-{
-    if (external_force_clear) return;
-
-    // clear global force array
-    // if either newton flag is set, also include ghosts
-
-    size_t nbytes = sizeof(double) * atom->nlocal;
-    if (force->newton) nbytes += sizeof(double) * atom->nghost;
-
-    if (nbytes) {
-        memset(&atom->f[0][0],0,3*nbytes);
-    }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ThirdOrder::convert_units(const char *style)
-{
-    // physical constants from:
-    // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
-    // using thermochemical calorie = 4.184 J
-
-    if (strcmp(style,"lj") == 0) {
-        error->all(FLERR,"Conversion Not Set");
-        //conversion = 1; // lj -> 10 J/mol
-
-    } else if (strcmp(style,"real") == 0) {
-        conv_energy = 418.4; // kcal/mol -> 10 J/mol
-        conv_mass = 1; // g/mol -> g/mol
-        conv_distance = 1; // angstrom -> angstrom
-
-    } else if (strcmp(style,"metal") == 0) {
-        conv_energy = 9648.5; // eV -> 10 J/mol
-        conv_mass = 1; // g/mol -> g/mol
-        conv_distance = 1; // angstrom -> angstrom
-
-    } else if (strcmp(style,"si") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
-        conv_energy = 6.022E22; // J -> 10 J/mol
-        conv_mass = 6.022E26; // kg -> g/mol
-        conv_distance = 1E-10; // meter -> angstrom
-
-    } else if (strcmp(style,"cgs") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
-        conv_energy = 6.022E12; // Erg -> 10 J/mol
-        conv_mass = 6.022E23; // g -> g/mol
-        conv_distance = 1E-7; // centimeter -> angstrom
-
-    } else if (strcmp(style,"electron") == 0) {
-        conv_energy = 262550; // Hartree -> 10 J/mol
-        conv_mass = 1; // amu -> g/mol
-        conv_distance = 0.529177249; // bohr -> angstrom
-
-    } else if (strcmp(style,"micro") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
-        conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
-        conv_mass = 6.022E11; // pg -> g/mol
-        conv_distance = 1E-4; // micrometer -> angstrom
-
-    } else if (strcmp(style,"nano") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
-        conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
-        conv_mass = 6.022E5; // ag -> g/mol
-        conv_distance = 0.1; // angstrom -> angstrom
-
-    } else error->all(FLERR,"Units Type Conversion Not Found");
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ThirdOrder::create_groupmap()
-{
-    //Create a group map which maps atom order onto group
-
-    int local_idx; // local index
-    int gid = 0; //group index
-    int nlocal = atom->nlocal;
-    int *mask = atom->mask;
-    bigint natoms = atom->natoms;
-    int *recv = new int[comm->nprocs];
-    int *displs = new int[comm->nprocs];
-    int *temp_groupmap = new int[natoms];
-
-    //find number of local atoms in the group (final_gid)
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
-            gid += 1; // gid at the end of loop is final_Gid
-    }
-    //create an array of length final_gid
-    int *sub_groupmap = new int[gid];
-
-    gid = 0;
-    //create a map between global atom id and group atom id for each proc
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
-            sub_groupmap[gid] = i;
-            gid += 1;
-        }
-    }
-
-    //populate arrays for Allgatherv
-    for (int i=0; i<comm->nprocs; i++){
-        recv[i] = 0;
-    }
-    recv[comm->me] = gid;
-    MPI_Allreduce(recv,displs,4,MPI_INT,MPI_SUM,world);
-    for (int i=0; i<comm->nprocs; i++){
-        recv[i]=displs[i];
-        if (i>0) displs[i] = displs[i-1]+recv[i-1];
-        else displs[i] = 0;
-    }
-
-    //combine subgroup maps into total temporary groupmap
-    MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world);
-    std::sort(temp_groupmap,temp_groupmap+gcount);
-
-    //populate member groupmap based on temp groupmap
-    for (bigint i=0; i<natoms; i++){
-        if (i==temp_groupmap[i]-1)
-            groupmap[i] = temp_groupmap[i]-1;
-        else
-            groupmap[i] = -1;
-    }
-
-    //free that memory!
-    delete[] recv;
-    delete[] displs;
-    delete[] sub_groupmap;
-    delete[] temp_groupmap;
-}
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
deleted file mode 100644
index 2ee890bedd..0000000000
--- a/src/USER-PHONON/third_order.h
+++ /dev/null
@@ -1,76 +0,0 @@
-//
-// Created by charlie sievers on 7/5/18.
-//
-
-
-#ifdef COMMAND_CLASS
-
-CommandStyle(third_order,ThirdOrder)
-
-#else
-
-#ifndef LMP_THIRD_ORDER_H
-#define LMP_THIRD_ORDER_H
-
-#include "pointers.h"
-
-namespace LAMMPS_NS {
-
-    class ThirdOrder : protected Pointers {
-    public:
-        ThirdOrder(class LAMMPS *);
-        virtual ~ThirdOrder();
-        void command(int, char **);
-        void setup();
-
-    protected:
-        int eflag,vflag;            // flags for energy/virial computation
-        int external_force_clear;   // clear forces locally or externally
-
-
-        int triclinic;              // 0 if domain is orthog, 1 if triclinic
-        int pairflag;
-
-        int pair_compute_flag;            // 0 if pair->compute is skipped
-        int kspace_compute_flag;          // 0 if kspace->compute is skipped
-
-        int nvec;                   // local atomic dof = length of xvec
-
-        void update_force();
-        void force_clear();
-        virtual void openfile(const char* filename);
-
-
-    private:
-        void options(int, char **);
-        void create_groupmap();
-        void calculateMatrix();
-        void convert_units(const char *style);
-        void displace_atom(int local_idx, int direction, int magnitude);
-        void writeMatrix(double *, int, int, int, int);
-
-        double conversion;
-        double conv_energy;
-        double conv_distance;
-        double conv_mass;
-        double del;
-        int igroup,groupbit;
-        bigint dynlen;
-        int scaleflag;
-        int me;
-        int gcount;  // number of atoms in group
-        int *groupmap;
-
-        int compressed;            // 1 if dump file is written compressed, 0 no
-        int binaryflag;            // 1 if dump file is written binary, 0 no
-        int file_opened;           // 1 if openfile method has been called, 0 no
-        int file_flag;             // 1 custom file name, 0 dynmat.dat
-
-        FILE *fp;
-    };
-}
-
-
-#endif //LMP_THIRD_ORDER_H
-#endif
-

From 1d2eab5e1b6443e70338b8b4a9d33157fc41efe4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 15:26:36 -0500
Subject: [PATCH 375/405] update attribution information in Package details
 documentation

---
 doc/src/Packages_details.txt | 7 ++++++-
 src/USER-PHONON/README       | 3 ++-
 2 files changed, 8 insertions(+), 2 deletions(-)

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index ebfe01d8a7..f5e8c4edbf 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1700,14 +1700,19 @@ USER-PHONON package :link(PKG-USER-PHONON),h4
 A "fix phonon"_fix_phonon.html command that calculates dynamical
 matrices, which can then be used to compute phonon dispersion
 relations, directly from molecular dynamics simulations.
+And a "dynamical_matrix" command to compute the dynamical matrix
+from finite differences.
+
+[Authors:] Ling-Ti Kong (Shanghai Jiao Tong University) for "fix phonon"
+and Charlie Sievers (UC Davis) for "dynamical_matrix"
 
-[Author:] Ling-Ti Kong (Shanghai Jiao Tong University).
 
 [Supporting info:]
 
 src/USER-PHONON: filenames -> commands
 src/USER-PHONON/README
 "fix phonon"_fix_phonon.html
+"dynamical_matrix"_dynamical_matrix.html
 examples/USER/phonon :ul
 
 :line
diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README
index 697f4ca086..b554eacd5e 100644
--- a/src/USER-PHONON/README
+++ b/src/USER-PHONON/README
@@ -30,4 +30,5 @@ sjtu.edu.cn) at Shanghai Jiao Tong University.  Contact him directly
 if you have questions.
 
 The person who created the dynamical_matrix command is Charlie Sievers
-at UC Davis. Contact him directly if you have questions about his code.
+(charliesievers at cox.net) at UC Davis. Contact him directly if you
+have questions about his code.

From 5fd033c0a255024cc6cfe24c431ee4f8164955c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 15:49:48 -0500
Subject: [PATCH 376/405] add one more false positive required by recent
 changes

---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index bbfdf946f4..99c7831192 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2433,6 +2433,7 @@ shockvel
 si
 SiC
 Siepmann
+Sievers
 Sij
 Sikandar
 Silbert

From 50fef541c24740cd51c0448f165f2de8548cc8fd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 15:50:59 -0500
Subject: [PATCH 377/405] add x-ref

---
 doc/src/fix_phonon.txt | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_phonon.txt b/doc/src/fix_phonon.txt
index 23d4d09552..73f2f4600b 100644
--- a/doc/src/fix_phonon.txt
+++ b/doc/src/fix_phonon.txt
@@ -179,7 +179,8 @@ settings"_Build_settings.html doc page for details.
 
 [Related commands:]
 
-"compute msd"_compute_msd.html
+"compute msd"_compute_msd.html,
+"dynamical_matrix"_dynamical_matrix.html
 
 [Default:]
 

From c555f7e2ed98ae2e33ce30d9ae9fbad36676418d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 17:52:53 -0500
Subject: [PATCH 378/405] update permissions

---
 examples/USER/smtbq/data.Alpha         | 0
 examples/USER/smtbq/ffield.smtbq.Al    | 0
 examples/USER/smtbq/ffield.smtbq.Al2O3 | 0
 examples/USER/smtbq/ffield.smtbq.TiO2  | 0
 examples/USER/smtbq/in.smtbq.Al        | 0
 examples/USER/smtbq/in.smtbq.Al2O3     | 0
 examples/USER/smtbq/in.smtbq.TiO2      | 0
 7 files changed, 0 insertions(+), 0 deletions(-)
 mode change 100755 => 100644 examples/USER/smtbq/data.Alpha
 mode change 100755 => 100644 examples/USER/smtbq/ffield.smtbq.Al
 mode change 100755 => 100644 examples/USER/smtbq/ffield.smtbq.Al2O3
 mode change 100755 => 100644 examples/USER/smtbq/ffield.smtbq.TiO2
 mode change 100755 => 100644 examples/USER/smtbq/in.smtbq.Al
 mode change 100755 => 100644 examples/USER/smtbq/in.smtbq.Al2O3
 mode change 100755 => 100644 examples/USER/smtbq/in.smtbq.TiO2

diff --git a/examples/USER/smtbq/data.Alpha b/examples/USER/smtbq/data.Alpha
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/ffield.smtbq.Al b/examples/USER/smtbq/ffield.smtbq.Al
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/ffield.smtbq.Al2O3 b/examples/USER/smtbq/ffield.smtbq.Al2O3
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/ffield.smtbq.TiO2 b/examples/USER/smtbq/ffield.smtbq.TiO2
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/in.smtbq.Al b/examples/USER/smtbq/in.smtbq.Al
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/in.smtbq.Al2O3 b/examples/USER/smtbq/in.smtbq.Al2O3
old mode 100755
new mode 100644
diff --git a/examples/USER/smtbq/in.smtbq.TiO2 b/examples/USER/smtbq/in.smtbq.TiO2
old mode 100755
new mode 100644

From fbc9cf83542a87449981e52773e2d7d4a1d5610b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 17:53:17 -0500
Subject: [PATCH 379/405] fix huge memory leak

---
 src/USER-SMTBQ/pair_smtbq.cpp | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index c2690dc864..0c259c950a 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -187,6 +187,16 @@ PairSMTBQ::~PairSMTBQ()
   memory->destroy(potqn);
   memory->destroy(dpotqn);
 
+  memory->destroy(fafbOxOxSurf);
+  memory->destroy(dfafbOxOxSurf);
+  memory->destroy(fafbTiOxSurf);
+  memory->destroy(dfafbTiOxSurf);
+
+  memory->destroy(fafbOxOxBB);
+  memory->destroy(dfafbOxOxBB);
+  memory->destroy(fafbTiOxBB);
+  memory->destroy(dfafbTiOxBB);
+
   memory->destroy(ecov);
   memory->destroy(sbcov);
   memory->destroy(coord);

From 47b0c77dd9e8ba58555259152f36e50887345dc9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 17:53:50 -0500
Subject: [PATCH 380/405] replace variable length arrays with std::vector

---
 src/USER-SMTBQ/pair_smtbq.cpp | 33 ++++++++++++++++-----------------
 1 file changed, 16 insertions(+), 17 deletions(-)

diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 0c259c950a..1931754427 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -42,6 +42,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <vector>
 #include "pair_smtbq.h"
 #include "atom.h"
 #include "comm.h"
@@ -252,7 +253,7 @@ void PairSMTBQ::allocate()
    global settings
    ------------------------------------------------------------------------- */
 
-void PairSMTBQ::settings(int narg, char **/*arg*/)
+void PairSMTBQ::settings(int narg, char ** /* arg */)
 {
   if (narg > 0) error->all(FLERR,"Illegal pair_style command");
 }
@@ -2539,10 +2540,10 @@ void PairSMTBQ::Charge()
   // ---------------------------
 
 
-  double enegtotall[nteam+1],enegchkall[nteam+1],enegmaxall[nteam+1],qtota[nteam+1],qtotc[nteam+1];
-  double qtotcll[nteam+1],qtotall[nteam+1];
-  double sigmaa[nteam+1],sigmac[nteam+1],sigmaall[nteam+1],sigmacll[nteam+1];
-  int end[nteam+1], nQEq[nteam+1],nQEqc[nteam+1],nQEqa[nteam+1];
+  std::vector<double> enegtotall(nteam+1),enegchkall(nteam+1),enegmaxall(nteam+1);
+  std::vector<double> qtotcll(nteam+1),qtotall(nteam+1),qtota(nteam+1),qtotc(nteam+1);
+  std::vector<double> sigmaa(nteam+1),sigmac(nteam+1),sigmaall(nteam+1),sigmacll(nteam+1);
+  std::vector<int> end(nteam+1), nQEq(nteam+1),nQEqc(nteam+1),nQEqa(nteam+1);
 
 
   iloop = 0;
@@ -2553,9 +2554,7 @@ void PairSMTBQ::Charge()
   dtq    = 0.0006; // 0.0006
   dtq2   = 0.5*dtq*dtq/qmass;
 
-  double enegchk[nteam+1];
-  double enegtot[nteam+1];
-  double enegmax[nteam+1];
+  std::vector<double> enegchk(nteam+1),enegtot(nteam+1),enegmax(nteam+1);
 
 
 
@@ -2580,12 +2579,12 @@ void PairSMTBQ::Charge()
     if (itype == 0) { qtota[gp] += q[i]; nQEqa[gp] += 1; }
   }
 
-  MPI_Allreduce(nQEq,nQEqall,nteam+1,MPI_INT,MPI_SUM,world);
-  MPI_Allreduce(nQEqc,nQEqcall,nteam+1,MPI_INT,MPI_SUM,world);
-  MPI_Allreduce(nQEqa,nQEqaall,nteam+1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(nQEq.data(),nQEqall,nteam+1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(nQEqc.data(),nQEqcall,nteam+1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(nQEqa.data(),nQEqaall,nteam+1,MPI_INT,MPI_SUM,world);
 
-  MPI_Allreduce(qtotc,qtotcll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(qtota,qtotall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(qtotc.data(),qtotcll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(qtota.data(),qtotall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(&qtot,&qtotll,1,MPI_DOUBLE,MPI_SUM,world);
 
 
@@ -2704,8 +2703,8 @@ void PairSMTBQ::Charge()
 
     } // Boucle local
 
-    MPI_Allreduce(enegchk,enegchkall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(enegmax,enegmaxall,nteam+1,MPI_DOUBLE,MPI_MAX,world);
+    MPI_Allreduce(enegchk.data(),enegchkall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(enegmax.data(),enegmaxall.data(),nteam+1,MPI_DOUBLE,MPI_MAX,world);
 
 
     for (gp = 0; gp < nteam+1; gp++) {
@@ -2793,8 +2792,8 @@ void PairSMTBQ::Charge()
       if (itype == 1) sigmac[gp] += (q[i]-TransfAll[gp+cluster])*(q[i]-TransfAll[gp+cluster]);
     }
 
-  MPI_Allreduce(sigmaa,sigmaall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(sigmac,sigmacll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(sigmaa.data(),sigmaall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(sigmac.data(),sigmacll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
 
   for (gp = 1; gp < nteam+1; gp++) {
     sigmaall[gp] = sqrt(sigmaall[gp]/static_cast<double>(nQEqaall[gp])) ;

From d8845b681778adb5776165f19e99b730eb4ff66c Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Fri, 1 Mar 2019 13:13:11 +0100
Subject: [PATCH 381/405] Added initialization of the entire num_bonds and
 num_hbonds arrays

---
 src/USER-REAXC/fix_reaxc.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp
index c470173663..1323ff4da7 100644
--- a/src/USER-REAXC/fix_reaxc.cpp
+++ b/src/USER-REAXC/fix_reaxc.cpp
@@ -49,8 +49,7 @@ FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) :
 
   // initialize arrays to MIN so atom migration is OK the 1st time
 
-  int nlocal = atom->nlocal;
-  for (int i = 0; i < nlocal; i++)
+  for (int i = 0; i < atom->nmax; i++)
     num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS;
 
   // set comm sizes needed by this fix

From 0f0a65bb4803332b86f3eb53dec6e303c60b386c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Feb 2019 17:49:34 -0500
Subject: [PATCH 382/405] plug small memory leak in USER-ADIOS

---
 src/USER-ADIOS/dump_custom_adios.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
index cd14195d45..67f3deeb64 100644
--- a/src/USER-ADIOS/dump_custom_adios.cpp
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -154,6 +154,7 @@ DumpCustomADIOS::~DumpCustomADIOS()
         internal->fh.Close();
     }
     delete internal->ad;
+    delete internal;
 }
 
 /* ---------------------------------------------------------------------- */

From 30ee2f3d78655b3145cf271202158b252630ab3a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Feb 2019 19:27:55 -0500
Subject: [PATCH 383/405] avoid windows portability issues with int32_t

---
 src/USER-PTM/compute_ptm_atom.h       | 2 +-
 src/USER-PTM/ptm_neighbour_ordering.h | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h
index 5c10e0c443..586d7a44cd 100644
--- a/src/USER-PTM/compute_ptm_atom.h
+++ b/src/USER-PTM/compute_ptm_atom.h
@@ -35,7 +35,7 @@ class ComputePTMAtom : public Compute {
 
  private:
   int nmax;
-  int32_t input_flags;
+  smallint input_flags;
   double rmsd_threshold;
   class NeighList *list;
   double **output;
diff --git a/src/USER-PTM/ptm_neighbour_ordering.h b/src/USER-PTM/ptm_neighbour_ordering.h
index 4a4fb8ce8b..2a619880bb 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.h
+++ b/src/USER-PTM/ptm_neighbour_ordering.h
@@ -11,6 +11,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #define PTM_NEIGHBOUR_ORDERING_H
 
 #include <cstddef>
+#include <stdint.h>
 
 namespace ptm {
 

From 5ecbb8bd0130881b97370e24f7a48ef2daf5b77d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Mar 2019 09:46:13 -0500
Subject: [PATCH 384/405] fix int vs. bigint issue and add NULL file pointer
 check to dynamical_matrix

---
 src/USER-PHONON/dynamical_matrix.cpp | 5 +++--
 src/USER-PHONON/dynamical_matrix.h   | 6 +++---
 2 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index cef59b3a63..372f4e4e31 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -316,9 +316,10 @@ void DynamicalMatrix::calculateMatrix()
 
 void DynamicalMatrix::writeMatrix(double **dynmat)
 {
-    if (me != 0)
-        return;
+    if (me != 0 || fp == NULL) return;
+
     // print file comment lines
+
     if (!binaryflag && fp) {
         clearerr(fp);
         for (int i = 0; i < 3; i++) {
diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h
index 187968c8f7..56de814e97 100644
--- a/src/USER-PHONON/dynamical_matrix.h
+++ b/src/USER-PHONON/dynamical_matrix.h
@@ -54,10 +54,10 @@ namespace LAMMPS_NS {
         double conv_mass;
         double del;
         int igroup,groupbit;
-        int gcount;  // number of atoms in group
+        bigint gcount;             // number of atoms in group
+        bigint dynlen;             // rank of dynamical matrix
         int scaleflag;
         int me;
-        bigint dynlen;
         int *groupmap;
 
         int compressed;            // 1 if dump file is written compressed, 0 no
@@ -71,4 +71,4 @@ namespace LAMMPS_NS {
 
 
 #endif //LMP_DYNAMICAL_MATRIX_H
-#endif
\ No newline at end of file
+#endif

From ab0c35be9357d36f3d0600206679753fb14a86ae Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 4 Mar 2019 08:04:11 -0700
Subject: [PATCH 385/405] Commit JT 030419 - correction of pair_spin
 calculations - corrects an error between i and ii lists in single/pair calc.

---
 src/SPIN/pair_spin_dmi.cpp      | 104 ++++++++++++++++++-----------
 src/SPIN/pair_spin_exchange.cpp |  88 +++++++++++++++---------
 src/SPIN/pair_spin_magelec.cpp  |  56 ++++++++++------
 src/SPIN/pair_spin_neel.cpp     | 114 ++++++++++++++++++++------------
 4 files changed, 228 insertions(+), 134 deletions(-)

diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 18682fdb9f..8496e40f99 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -329,7 +329,9 @@ void PairSpinDmi::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
 {
@@ -341,52 +343,76 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
+ 
+  // check if interaction applies to type of ii
 
-  i = ilist[ii];
-  itype = type[i];
-
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
-
-  for (int jj = 0; jj < jnum; jj++) {
-
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-
-    spj[0] = sp[j][0];
-    spj[1] = sp[j][1];
-    spj[2] = sp[j][2];
-
-    delx = xi[0] - x[j][0];
-    dely = xi[1] - x[j][1];
-    delz = xi[2] - x[j][2];
-    rsq = delx*delx + dely*dely + delz*delz;
-    inorm = 1.0/sqrt(rsq);
-    eij[0] = -inorm*delx;
-    eij[1] = -inorm*dely;
-    eij[2] = -inorm*delz;
-
-    local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
-
-    if (rsq <= local_cut2) {
-      compute_dmi(i,j,eij,fmi,spj);
-    }
-
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
   }
 
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  //i = ilist[ii];
+  if (locflag == 1) {
+
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
+
+    for (int jj = 0; jj < jnum; jj++) {
+
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      spj[0] = sp[j][0];
+      spj[1] = sp[j][1];
+      spj[2] = sp[j][2];
+
+      delx = xi[0] - x[j][0];
+      dely = xi[1] - x[j][1];
+      delz = xi[2] - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      inorm = 1.0/sqrt(rsq);
+      eij[0] = -inorm*delx;
+      eij[1] = -inorm*dely;
+      eij[2] = -inorm*delz;
+
+      local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
+
+      if (rsq <= local_cut2) {
+        compute_dmi(ii,j,eij,fmi,spj);
+      }
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 67229c2423..b2955aafb2 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -318,7 +318,6 @@ void PairSpinExchange::compute(int eflag, int vflag)
 
 void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
 {
-
   int *type = atom->type;
   double **x = atom->x;
   double **sp = atom->sp;
@@ -327,46 +326,70 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  i = ilist[ii];
-  itype = type[i];
+  // check if interaction applies to type of ii
 
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
-
-  for (int jj = 0; jj < jnum; jj++) {
-
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-    local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
-
-    spj[0] = sp[j][0];
-    spj[1] = sp[j][1];
-    spj[2] = sp[j][2];
-
-    delx = xi[0] - x[j][0];
-    dely = xi[1] - x[j][1];
-    delz = xi[2] - x[j][2];
-    rsq = delx*delx + dely*dely + delz*delz;
-
-    if (rsq <= local_cut2) {
-      compute_exchange(i,j,rsq,fmi,spj);
-    }
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
   }
 
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  if (locflag == 1) {
+    
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
+
+    for (int jj = 0; jj < jnum; jj++) {
+
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+      local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
+
+      spj[0] = sp[j][0];
+      spj[1] = sp[j][1];
+      spj[2] = sp[j][2];
+
+      delx = xi[0] - x[j][0];
+      dely = xi[1] - x[j][1];
+      delz = xi[2] - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq <= local_cut2) {
+        compute_exchange(ii,j,rsq,fmi,spj);
+      }
+    }
+  }	
 }
 
 /* ----------------------------------------------------------------------
@@ -528,3 +551,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp)
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
+
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index f85d69e222..a7357f61e3 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -319,7 +319,9 @@ void PairSpinMagelec::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
 {
@@ -331,30 +333,48 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,inum,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  inum = list->inum;
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
+ 
+  // check if interaction applies to type of ii
 
-  // compute pair if  
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-  if (ii < inum) {
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
 
-    i = ilist[ii];
-    itype = type[i];
+  if (locflag == 1) {
     
-    xi[0] = xi[1] = xi[2] = 0.0;
-    xi[0] = x[i][0];
-    xi[1] = x[i][1];
-    xi[2] = x[i][2];
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
     
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
     
     for (int jj = 0; jj < jnum; jj++) {
     
@@ -377,12 +397,10 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
       eij[2] = -inorm*delz;
     
       if (rsq <= local_cut2) {
-        compute_magelec(i,j,eij,fmi,spj);
+        compute_magelec(ii,j,eij,fmi,spj);
       }
     }
-  
-    }
-
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 55f537cf4f..bd12832a8d 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -330,7 +330,9 @@ void PairSpinNeel::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
 {
@@ -342,57 +344,81 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
   double xi[3], rij[3], eij[3];
   double spi[3], spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
+  
+  // check if interaction applies to type of ii
 
-  i = ilist[ii];
-  itype = type[i];
-
-  spi[0] = sp[i][0];
-  spi[1] = sp[i][1];
-  spi[2] = sp[i][2];
-
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-
-  eij[0] = eij[1] = eij[2] = 0.0;
-
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
-
-  for (int jj = 0; jj < jnum; jj++) {
-
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-
-    local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype];
-
-    spj[0] = sp[j][0];
-    spj[1] = sp[j][1];
-    spj[2] = sp[j][2];
-
-    rij[0] = x[j][0] - xi[0];
-    rij[1] = x[j][1] - xi[1];
-    rij[2] = x[j][2] - xi[2];
-    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-    inorm = 1.0/sqrt(rsq);
-    eij[0] = inorm*rij[0];
-    eij[1] = inorm*rij[1];
-    eij[2] = inorm*rij[2];
-
-    if (rsq <= local_cut2) {
-      compute_neel(i,j,rsq,eij,fmi,spi,spj);
-    }
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
   }
 
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  if (locflag == 1) {
+
+    spi[0] = sp[ii][0];
+    spi[1] = sp[ii][1];
+    spi[2] = sp[ii][2];
+
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+
+    eij[0] = eij[1] = eij[2] = 0.0;
+
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
+
+    for (int jj = 0; jj < jnum; jj++) {
+
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype];
+
+      spj[0] = sp[j][0];
+      spj[1] = sp[j][1];
+      spj[2] = sp[j][2];
+
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+      inorm = 1.0/sqrt(rsq);
+      eij[0] = inorm*rij[0];
+      eij[1] = inorm*rij[1];
+      eij[2] = inorm*rij[2];
+
+      if (rsq <= local_cut2) {
+        compute_neel(ii,j,rsq,eij,fmi,spi,spj);
+      }
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */

From 0d1524526a807b618617b1af5a0930f1bebd6a7b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Mar 2019 17:26:55 -0500
Subject: [PATCH 386/405] work around the remaining variable length array
 cases. fix an off-by-one error, too.

---
 src/USER-SMTBQ/pair_smtbq.cpp | 20 ++++++++++++++++----
 1 file changed, 16 insertions(+), 4 deletions(-)

diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 1931754427..f3b85e9a9b 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -2895,11 +2895,12 @@ void PairSMTBQ::groupSurface_QEq()
 void PairSMTBQ::groupQEqAllParallel_QEq()
 {
   int ii,i,jj,j,kk,k,itype,jtype,ktype,jnum,m,gp,zz,z,kgp;
-  int iproc,team_elt[10][nproc],team_QEq[10][nproc][5];
+  int iproc; // ,team_elt[10][nproc],team_QEq[10][nproc][5];
+  int **team_elt,***team_QEq;
   int *ilist,*jlist,*numneigh,**firstneigh,ngp,igp;
   double delr[3],xtmp,ytmp,ztmp,rsq;
   int **flag_gp, *nelt, **tab_gp;
-  int QEq,QEqall[nproc];
+  int QEq,*QEqall;
 
   double **x = atom->x;
   int *type = atom->type;
@@ -2927,6 +2928,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
   memory->create(nelt,nall,"pair:nelt");
   memory->create(tab_gp,10,nall,"pair:flag_gp");
 
+  memory->create(team_elt,10,nproc,"pair:team_elt");
+  memory->create(team_QEq,10,nproc,5,"pair:team_QEq");
+  memory->create(QEqall,nproc,"pair:QEqall");
 
   for (i = 0; i < nall ; i++) { flag_QEq[i] = 0; }
   for (i = 0; i < 10*nproc; i++) {
@@ -3002,6 +3006,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
     memory->destroy(tab_gp);
     memory->destroy(nelt);
 
+    memory->destroy(team_elt);
+    memory->destroy(team_QEq);
+    memory->destroy(QEqall);
     return;
   }
   // :::::::::::::::::::::::::::::::::::::::::::::::::::::::
@@ -3339,6 +3346,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
   memory->destroy(tab_gp);
   memory->destroy(nelt);
 
+  memory->destroy(team_elt);
+  memory->destroy(team_QEq);
+  memory->destroy(QEqall);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -3346,7 +3356,8 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
 void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/)
 {
   int ii,i,gp,itype;
-  int *ilist,test[nteam],init[nteam];
+  int *ilist;
+  std::vector<int> test(cluster),init(cluster);
   double bound,tot,totll;
 
   int inum = list->inum;
@@ -3376,7 +3387,8 @@ void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/)
     }
   }
 
-  MPI_Allreduce(test,init,nteam+1,MPI_INT,MPI_SUM,world);
+  // TODO
+  MPI_Allreduce(test.data(),init.data(),cluster,MPI_INT,MPI_SUM,world);
 
   //  On fait que sur les atomes hybrides!!!
   // ----------------------------------------

From 6ed8fbbd515ddae8543b6342433f73728f8ef3b5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Mar 2019 18:01:55 -0500
Subject: [PATCH 387/405] handle uninitialized data access issues and
 out-of-bounds access for single element calculations

---
 src/USER-SMTBQ/pair_smtbq.cpp | 21 +++++++++++++--------
 1 file changed, 13 insertions(+), 8 deletions(-)

diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index f3b85e9a9b..91ba612986 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -405,7 +405,13 @@ void PairSMTBQ::read_file(char *file)
   verbose = 1;
   verbose = 0;
 
-  // open file on all processors
+  coordOxBB = 0.0;
+  coordOxBulk = 0.0;
+  coordOxSurf = 0.0;
+  ROxBB = 0.0;
+  ROxSurf = 0.0;
+
+      // open file on all processors
   FILE *fp;
   fp = force->open_potential(file);
   if ( fp  == NULL ) {
@@ -455,14 +461,12 @@ void PairSMTBQ::read_file(char *file)
 
   // load up parameter settings and error check their values
 
-  if (nparams == maxparam) {
-    maxparam += DELTA;
-    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+  nparams = maxparam = num_atom_types;
+  params = (Param *) memory->create(params,maxparam*sizeof(Param),
                                         "pair:params");
-    maxintparam += m;
-    intparams = (Intparam *) memory->srealloc(intparams,(maxintparam+1)*sizeof(Intparam),
+  maxintparam = m;
+  intparams = (Intparam *) memory->create(intparams,(maxintparam+1)*sizeof(Intparam),
                                               "pair:intparams");
-  }
 
   for (i=0; i < num_atom_types; i++)
     params[i].nom = (char*) malloc(sizeof(char)*3);
@@ -839,7 +843,8 @@ void PairSMTBQ::read_file(char *file)
   }
 
   //A adapter au STO
-  ncov = min((params[0].sto)*(params[0].n0),(params[1].sto)*(params[1].n0));
+  for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i)
+    ncov = min(ncov,(params[1].sto)*(params[1].n0));
 
   if (verbose) printf (" Parametre ncov = %f\n",ncov);
   if (verbose) printf (" ********************************************* \n");

From fa7b5ecfa3c284c3724d3cf3dcd05126be134c47 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Mar 2019 00:45:40 -0500
Subject: [PATCH 388/405] disable chimet array in pair style smtbq, which was
 never set anywhere

---
 src/USER-SMTBQ/pair_smtbq.cpp | 10 ++--------
 src/USER-SMTBQ/pair_smtbq.h   |  2 +-
 2 files changed, 3 insertions(+), 9 deletions(-)

diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 91ba612986..5c3189fc31 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -123,7 +123,6 @@ PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp)
   sbcov = NULL;
   coord = NULL;
   sbmet = NULL;
-  chimet = NULL;
   ecov = NULL;
 
   potmad = NULL;
@@ -210,7 +209,6 @@ PairSMTBQ::~PairSMTBQ()
   memory->destroy(potmad);
   memory->destroy(potself);
   memory->destroy(potcov);
-  memory->destroy(chimet);
 
   memory->destroy(nvsm);
   memory->destroy(vsm);;
@@ -875,7 +873,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
     memory->destroy(sbcov);
     memory->destroy(coord);
     memory->destroy(sbmet);
-    memory->destroy(chimet);
     memory->destroy(flag_QEq);
     memory->destroy(qf);
     memory->destroy(q1);
@@ -891,7 +888,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
     memory->create(sbcov,nmax,"pair:sbcov");
     memory->create(coord,nmax,"pair:coord");
     memory->create(sbmet,nmax,"pair:sbmet");
-    memory->create(chimet,nmax,"pair:chimet");
     memory->create(flag_QEq,nmax,"pair:flag_QEq");
     memory->create(qf,nmax,"pair:qf");
     memory->create(q1,nmax,"pair:q1");
@@ -1328,10 +1324,7 @@ void PairSMTBQ::tabqeq()
   memory->create(sbcov,nmax,"pair:sbcov");
   memory->create(coord,nmax,"pair:coord");
   memory->create(sbmet,nmax,"pair:sbmet");
-  memory->create(chimet,nmax,"pair:chimet");
 
-  //  memory->create(nvsm,nmax,"pair:nvsm");
-  //  memory->create(vsm,nmax,nmax,"pair:vsm");
   memory->create(flag_QEq,nmax,"pair:flag_QEq");
 
   memory->create(qf,nmax,"pair:qf");
@@ -2681,7 +2674,8 @@ void PairSMTBQ::Charge()
         gp = flag_QEq[i];
 
         qf[i] = 0.0;
-        qf[i] = potself[i]+potmad[i]+potcov[i]+chimet[i] ;
+        //  AK: chimet is not set anywhere
+        qf[i] = potself[i]+potmad[i]+potcov[i]; // +chimet[i];
         Transf[gp] += qf[i];
       }
 
diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h
index ac8ed70ac0..05e4b67242 100644
--- a/src/USER-SMTBQ/pair_smtbq.h
+++ b/src/USER-SMTBQ/pair_smtbq.h
@@ -90,7 +90,7 @@ protected:
    double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB;
 
 // Covalent interaction
-   double *ecov, *potmad, *potself, *potcov, *chimet;
+   double *ecov, *potmad, *potself, *potcov; //, *chimet;
    double **tabsmb,**dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet;
    double ncov;
 

From 1e573bd557e6b79b0d94fc7bed1b048f76b2c2ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Mar 2019 08:35:53 -0500
Subject: [PATCH 389/405] when compiling LAMMPS in a git checkout, embed and
 print git branch and revision info into the executable

---
 cmake/CMakeLists.txt | 28 +++++++++++++++++++++++++++-
 src/Makefile         | 21 +++++++++++++++++++--
 src/Purge.list       |  1 +
 src/info.cpp         | 10 +++++++---
 src/lammps.cpp       |  5 +++++
 src/lammps.h         |  1 +
 6 files changed, 60 insertions(+), 6 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d9c87bdf5b..f54cf9d887 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -11,6 +11,8 @@ get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib
 get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
 get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE)
 
+find_package(Git)
+
 # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed
 if (CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
   set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE )
@@ -85,7 +87,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 # this is fast, so check for it all the time
 message(STATUS "Running check for auto-generated files from make-based build system")
 file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
-list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)
+list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
 foreach(_SRC ${SRC_AUTOGEN_FILES})
   get_filename_component(FILENAME "${_SRC}" NAME)
   if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
@@ -1326,6 +1328,30 @@ message(STATUS "Generating lmpinstalledpkgs.h...")
 file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
 execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")
 
+######################################
+# Generate lmpgitversion.h
+######################################
+set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n")
+set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_version[] =")
+if(GIT_FOUND)
+  execute_process(COMMAND ${GIT_EXECUTABLE} describe HEAD
+    OUTPUT_VARIABLE temp_git_version
+    ERROR_QUIET
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
+    OUTPUT_VARIABLE temp_git_branch
+    ERROR_QUIET
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+  set(temp_git "${temp_git_branch} / ${temp_git_version}")
+else()
+  set(temp_git "")
+endif()
+
+set(temp "${temp} \"${temp_git}\";\n#endif\n\n")
+message(STATUS "Generating lmpgitversion.h...")
+file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
+execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
+
 ###########################################
 # Actually add executable and lib to build
 ############################################
diff --git a/src/Makefile b/src/Makefile
index f954d84e5d..058a415238 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -19,7 +19,7 @@ OBJDIR =   Obj_$@
 OBJSHDIR = Obj_shared_$@
 
 SRC =	$(wildcard *.cpp)
-INC =	$(filter-out lmpinstalledpkgs.h,$(wildcard *.h))
+INC =	$(filter-out lmpinstalledpkgs.h lmpgitversion.h,$(wildcard *.h))
 OBJ = 	$(SRC:.cpp=.o)
 
 SRCLIB = $(filter-out main.cpp,$(SRC))
@@ -167,6 +167,23 @@ lmpinstalledpkgs.h: $(SRC) $(INC)
 	        mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h || rm ${TMPNAME}.lmpinstalled ; \
         else mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h ; fi
 
+gitversion:
+	@echo 'Gathering git version information'
+	@echo '#ifndef LMP_GIT_VERSION_H' >  ${TMPNAME}.lmpgitversion
+	@echo '#define LMP_GIT_VERSION_H' >> ${TMPNAME}.lmpgitversion
+	@echo 'const char LAMMPS_NS::LAMMPS::git_version[] = ' >> ${TMPNAME}.lmpgitversion
+	@if (type git && git describe HEAD ) >> /dev/null 2>> /dev/null ; then \
+	  export v1=$$(git rev-parse --abbrev-ref HEAD); export v2=$$(git describe HEAD); \
+	  echo "\"$${v1} / $${v2}\";" >> ${TMPNAME}.lmpgitversion ; \
+	else \
+	  echo '"";' >> ${TMPNAME}.lmpgitversion ; \
+	fi
+	@echo '#endif' >> ${TMPNAME}.lmpgitversion
+	@if [ -f lmpgitversion.h ]; \
+          then test "`diff --brief ${TMPNAME}.lmpgitversion lmpgitversion.h`" != "" && \
+	        mv ${TMPNAME}.lmpgitversion lmpgitversion.h || rm ${TMPNAME}.lmpgitversion ; \
+        else mv ${TMPNAME}.lmpgitversion lmpgitversion.h ; fi
+
 # Build LAMMPS in one of 4 modes
 # exe =   exe with static compile in Obj_machine (default)
 # shexe = exe with shared compile in Obj_shared_machine
@@ -180,7 +197,7 @@ lmpinstalledpkgs.h: $(SRC) $(INC)
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
 	@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
 	@$(SHELL) Make.sh style
-	@$(MAKE) $(MFLAGS) lmpinstalledpkgs.h
+	@$(MAKE) $(MFLAGS) lmpinstalledpkgs.h gitversion
 	@echo 'Compiling LAMMPS for machine $@'
 	@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
 	  then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi
diff --git a/src/Purge.list b/src/Purge.list
index 32b42f5ef1..59c35efca5 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -24,6 +24,7 @@ style_nstencil.h
 style_ntopo.h
 # other auto-generated files
 lmpinstalledpkgs.h
+lmpgitversion.h
 # renamed on 7 January 2019
 pair_lebedeva.cpp
 pair_lebedeva.h
diff --git a/src/info.cpp b/src/info.cpp
index 983a1e9e92..f17a00b8d2 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -260,9 +260,13 @@ void Info::command(int narg, char **arg)
   fprintf(out,"Printed on %s\n",ctime(&now));
 
   if (flags & CONFIG) {
-    fprintf(out,"\nLAMMPS version: %s / %s\n\n",
-            universe->version, universe->num_ver);
-
+    if (strlen(lmp->git_version) > 0) {
+      fprintf(out,"\nLAMMPS version: %s / %s\nGit revision: %s\n\n",
+              universe->version, universe->num_ver,lmp->git_version);
+    } else {
+      fprintf(out,"\nLAMMPS version: %s / %s\n\n",
+              universe->version, universe->num_ver);
+    }
     const char *infobuf = get_os_info();
     fprintf(out,"OS information: %s\n\n",infobuf);
     delete[] infobuf;
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 8a23a4297b..80ea1d8c9d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -52,6 +52,7 @@
 #include "error.h"
 
 #include "lmpinstalledpkgs.h"
+#include "lmpgitversion.h"
 
 using namespace LAMMPS_NS;
 
@@ -418,6 +419,10 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((universe->me == 0) && !helpflag) {
       if (screen) fprintf(screen,"LAMMPS (%s)\n",universe->version);
       if (logfile) fprintf(logfile,"LAMMPS (%s)\n",universe->version);
+      if (strlen(git_version) > 0) {
+        if (screen) fprintf(screen,"Git revision (%s)\n",git_version);
+        if (logfile) fprintf(logfile,"Git revision (%s)\n",git_version);
+      }
     }
 
   // universe is one or more worlds, as setup by partition switch
diff --git a/src/lammps.h b/src/lammps.h
index 151b4fc49b..7ae7ab7ecb 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -64,6 +64,7 @@ class LAMMPS {
   class CiteMe *citeme;          // citation info
 
   static const char * installed_packages[];
+  static const char git_version[];
 
   LAMMPS(int, char **, MPI_Comm);
   ~LAMMPS();

From 1c7d1919882e76a688ab2e37962a51c999bbbdbf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Mar 2019 09:03:12 -0500
Subject: [PATCH 390/405] also print git version (if available) in
 multi-partition runs and in help message

---
 src/lammps.cpp | 19 +++++++++++++++++--
 1 file changed, 17 insertions(+), 2 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 80ea1d8c9d..126a88b3e1 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -497,11 +497,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((universe->me == 0) && (!helpflag)) {
       if (universe->uscreen) {
         fprintf(universe->uscreen,"LAMMPS (%s)\n",universe->version);
+        if (strlen(git_version) > 0)
+           fprintf(universe->uscreen,"Git revision (%s)\n",git_version);
         fprintf(universe->uscreen,"Running on %d partitions of processors\n",
                 universe->nworlds);
       }
       if (universe->ulogfile) {
         fprintf(universe->ulogfile,"LAMMPS (%s)\n",universe->version);
+        if (strlen(git_version) > 0)
+           fprintf(universe->ulogfile,"Git revision (%s)\n",git_version);
         fprintf(universe->ulogfile,"Running on %d partitions of processors\n",
                 universe->nworlds);
       }
@@ -510,10 +514,14 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((me == 0) && (!helpflag)) {
       if (screen) {
         fprintf(screen,"LAMMPS (%s)\n",universe->version);
+        if (strlen(git_version) > 0)
+           fprintf(screen,"Git revision (%s)\n",git_version);
         fprintf(screen,"Processor partition = %d\n",universe->iworld);
       }
       if (logfile) {
         fprintf(logfile,"LAMMPS (%s)\n",universe->version);
+        if (strlen(git_version) > 0)
+           fprintf(logfile,"Git revision (%s)\n",git_version);
         fprintf(logfile,"Processor partition = %d\n",universe->iworld);
       }
     }
@@ -903,9 +911,16 @@ void LAMMPS::help()
 
   // general help message about command line and flags
 
+  if (strlen(git_version) > 0) {
+    fprintf(fp,
+            "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
+            LAMMPS_VERSION "\nGit revision (%s)\n\n",git_version);
+  } else {
+    fprintf(fp,
+            "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
+            LAMMPS_VERSION "\n\n");
+  }
   fprintf(fp,
-          "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
-          LAMMPS_VERSION "\n\n"
           "Usage example: %s -var t 300 -echo screen -in in.alloy\n\n"
           "List of command line options supported by this LAMMPS executable:\n\n"
           "-echo none/screen/log/both  : echoing of input script (-e)\n"

From bfa950a7e906b0f09233b72f177a978887fdeaa7 Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Tue, 5 Mar 2019 22:40:10 +0100
Subject: [PATCH 391/405] Added initialization for grown arrays

---
 src/USER-REAXC/fix_reaxc.cpp | 12 ++++++++----
 src/USER-REAXC/fix_reaxc.h   |  1 +
 2 files changed, 9 insertions(+), 4 deletions(-)

diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp
index 1323ff4da7..361733f3ca 100644
--- a/src/USER-REAXC/fix_reaxc.cpp
+++ b/src/USER-REAXC/fix_reaxc.cpp
@@ -41,16 +41,15 @@ FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) :
 {
   // perform initial allocation of atom-based arrays
   // register with atom class
-
+  
+  oldnmax = 0;
   num_bonds = NULL;
   num_hbonds = NULL;
   grow_arrays(atom->nmax);
   atom->add_callback(0);
 
   // initialize arrays to MIN so atom migration is OK the 1st time
-
-  for (int i = 0; i < atom->nmax; i++)
-    num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS;
+  // it is done in grow_arrays() now
 
   // set comm sizes needed by this fix
 
@@ -98,6 +97,11 @@ void FixReaxC::grow_arrays(int nmax)
 {
   memory->grow(num_bonds,nmax,"reaxc:num_bonds");
   memory->grow(num_hbonds,nmax,"reaxc:num_hbonds");
+  for (int i = oldnmax; i < nmax; i++) {
+    num_hbonds[i] = MIN_REAX_HBONDS;
+    num_bonds[i] = MIN_REAX_BONDS;
+  }
+  oldnmax = nmax;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h
index 0e173f5ece..6a37002847 100644
--- a/src/USER-REAXC/fix_reaxc.h
+++ b/src/USER-REAXC/fix_reaxc.h
@@ -56,6 +56,7 @@ class FixReaxC : public Fix {
   int maxhbonds;             // max # of Hbonds for any atom
   int *num_bonds;            // # of bonds for each atom
   int *num_hbonds;           // # of Hbonds for each atom
+  int oldnmax;               // arrays' size before growing
 };
 
 }

From c5a3b034ce54ad213fe1c30f4636dc922f5607cf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Mar 2019 17:29:34 -0500
Subject: [PATCH 392/405] implement various suggestions to improve the use of
 git information gathered

---
 cmake/CMakeLists.txt | 36 ++++++++++++++++++++++++++----------
 src/Makefile         | 18 +++++++++++++-----
 src/info.cpp         |  7 ++++---
 src/lammps.cpp       | 22 ++++------------------
 src/lammps.h         |  6 +++++-
 5 files changed, 52 insertions(+), 37 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index f54cf9d887..ec32049445 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1332,22 +1332,38 @@ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HE
 # Generate lmpgitversion.h
 ######################################
 set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n")
-set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_version[] =")
+set(temp_git_commit "(unknown)")
+set(temp_git_branch "(unknown)")
+set(temp_git_describe "(unknown)")
+set(temp_git_info "false")
 if(GIT_FOUND)
   execute_process(COMMAND ${GIT_EXECUTABLE} describe HEAD
-    OUTPUT_VARIABLE temp_git_version
+    RESULT_VARIABLE temp_in_git_checkout
     ERROR_QUIET
     OUTPUT_STRIP_TRAILING_WHITESPACE)
-  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
-    OUTPUT_VARIABLE temp_git_branch
-    ERROR_QUIET
-    OUTPUT_STRIP_TRAILING_WHITESPACE)
-  set(temp_git "${temp_git_branch} / ${temp_git_version}")
-else()
-  set(temp_git "")
+  if(temp_in_git_checkout EQUAL 0)
+    set(temp_git_info "true")
+    execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
+      OUTPUT_VARIABLE temp_git_commit
+      ERROR_QUIET
+      OUTPUT_STRIP_TRAILING_WHITESPACE)
+    execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
+      OUTPUT_VARIABLE temp_git_branch
+      ERROR_QUIET
+      OUTPUT_STRIP_TRAILING_WHITESPACE)
+    execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified
+      OUTPUT_VARIABLE temp_git_describe
+      ERROR_QUIET
+      OUTPUT_STRIP_TRAILING_WHITESPACE)
+  endif()
 endif()
 
-set(temp "${temp} \"${temp_git}\";\n#endif\n\n")
+set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
+set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
+set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
+set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
+set(temp "${temp}#endif\n\n")
+
 message(STATUS "Generating lmpgitversion.h...")
 file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
 execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")
diff --git a/src/Makefile b/src/Makefile
index 058a415238..f720abe6ec 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -171,13 +171,21 @@ gitversion:
 	@echo 'Gathering git version information'
 	@echo '#ifndef LMP_GIT_VERSION_H' >  ${TMPNAME}.lmpgitversion
 	@echo '#define LMP_GIT_VERSION_H' >> ${TMPNAME}.lmpgitversion
-	@echo 'const char LAMMPS_NS::LAMMPS::git_version[] = ' >> ${TMPNAME}.lmpgitversion
 	@if (type git && git describe HEAD ) >> /dev/null 2>> /dev/null ; then \
-	  export v1=$$(git rev-parse --abbrev-ref HEAD); export v2=$$(git describe HEAD); \
-	  echo "\"$${v1} / $${v2}\";" >> ${TMPNAME}.lmpgitversion ; \
+	  git='true';					\
+	  commit=$$(git rev-parse HEAD);		\
+	  branch=$$(git rev-parse --abbrev-ref HEAD);	\
+	  describe=$$(git describe --dirty=-modified);	\
 	else \
-	  echo '"";' >> ${TMPNAME}.lmpgitversion ; \
-	fi
+	  git='false' ;					\
+	  commit='(unknown)' ;				\
+	  branch='(unknown)' ;				\
+	  describe='(unknown)' ;			\
+	fi ; \
+	echo "const bool LAMMPS_NS::LAMMPS::has_git_info = $${git};"        >> ${TMPNAME}.lmpgitversion ; \
+	echo "const char LAMMPS_NS::LAMMPS::git_commit[] = \"$${commit}\";" >> ${TMPNAME}.lmpgitversion ; \
+	echo "const char LAMMPS_NS::LAMMPS::git_branch[] = \"$${branch}\";" >> ${TMPNAME}.lmpgitversion ; \
+	echo "const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"$${describe}\";" >> ${TMPNAME}.lmpgitversion
 	@echo '#endif' >> ${TMPNAME}.lmpgitversion
 	@if [ -f lmpgitversion.h ]; \
           then test "`diff --brief ${TMPNAME}.lmpgitversion lmpgitversion.h`" != "" && \
diff --git a/src/info.cpp b/src/info.cpp
index f17a00b8d2..3d8a8d7b9e 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -260,9 +260,10 @@ void Info::command(int narg, char **arg)
   fprintf(out,"Printed on %s\n",ctime(&now));
 
   if (flags & CONFIG) {
-    if (strlen(lmp->git_version) > 0) {
-      fprintf(out,"\nLAMMPS version: %s / %s\nGit revision: %s\n\n",
-              universe->version, universe->num_ver,lmp->git_version);
+    if (lmp->has_git_info) {
+      fprintf(out,"\nLAMMPS version: %s / %s\nGit info: %s / %s / %s\n\n",
+              universe->version, universe->num_ver,lmp->git_branch,
+              lmp->git_descriptor,lmp->git_commit);
     } else {
       fprintf(out,"\nLAMMPS version: %s / %s\n\n",
               universe->version, universe->num_ver);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 126a88b3e1..2b3f001b09 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -419,10 +419,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((universe->me == 0) && !helpflag) {
       if (screen) fprintf(screen,"LAMMPS (%s)\n",universe->version);
       if (logfile) fprintf(logfile,"LAMMPS (%s)\n",universe->version);
-      if (strlen(git_version) > 0) {
-        if (screen) fprintf(screen,"Git revision (%s)\n",git_version);
-        if (logfile) fprintf(logfile,"Git revision (%s)\n",git_version);
-      }
     }
 
   // universe is one or more worlds, as setup by partition switch
@@ -497,15 +493,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((universe->me == 0) && (!helpflag)) {
       if (universe->uscreen) {
         fprintf(universe->uscreen,"LAMMPS (%s)\n",universe->version);
-        if (strlen(git_version) > 0)
-           fprintf(universe->uscreen,"Git revision (%s)\n",git_version);
         fprintf(universe->uscreen,"Running on %d partitions of processors\n",
                 universe->nworlds);
       }
       if (universe->ulogfile) {
         fprintf(universe->ulogfile,"LAMMPS (%s)\n",universe->version);
-        if (strlen(git_version) > 0)
-           fprintf(universe->ulogfile,"Git revision (%s)\n",git_version);
         fprintf(universe->ulogfile,"Running on %d partitions of processors\n",
                 universe->nworlds);
       }
@@ -514,14 +506,10 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((me == 0) && (!helpflag)) {
       if (screen) {
         fprintf(screen,"LAMMPS (%s)\n",universe->version);
-        if (strlen(git_version) > 0)
-           fprintf(screen,"Git revision (%s)\n",git_version);
         fprintf(screen,"Processor partition = %d\n",universe->iworld);
       }
       if (logfile) {
         fprintf(logfile,"LAMMPS (%s)\n",universe->version);
-        if (strlen(git_version) > 0)
-           fprintf(logfile,"Git revision (%s)\n",git_version);
         fprintf(logfile,"Processor partition = %d\n",universe->iworld);
       }
     }
@@ -911,13 +899,11 @@ void LAMMPS::help()
 
   // general help message about command line and flags
 
-  if (strlen(git_version) > 0) {
-    fprintf(fp,
-            "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
-            LAMMPS_VERSION "\nGit revision (%s)\n\n",git_version);
+  if (has_git_info) {
+    fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
+            LAMMPS_VERSION "\nGit info (%s / %s)\n\n",git_branch, git_descriptor);
   } else {
-    fprintf(fp,
-            "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
+    fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
             LAMMPS_VERSION "\n\n");
   }
   fprintf(fp,
diff --git a/src/lammps.h b/src/lammps.h
index 7ae7ab7ecb..2e052e5ed2 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -64,7 +64,11 @@ class LAMMPS {
   class CiteMe *citeme;          // citation info
 
   static const char * installed_packages[];
-  static const char git_version[];
+
+  static const bool has_git_info;
+  static const char git_commit[];
+  static const char git_branch[];
+  static const char git_descriptor[];
 
   LAMMPS(int, char **, MPI_Comm);
   ~LAMMPS();

From b628e3b1b612a9ffbfd18d2a45439f339634631c Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 6 Mar 2019 10:26:03 -0600
Subject: [PATCH 393/405] Update openkim.org urls in various places

---
 doc/src/Build_extras.txt | 8 ++------
 doc/src/pair_kim.txt     | 8 ++------
 lib/kim/Install.py       | 4 ++--
 3 files changed, 6 insertions(+), 14 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 8691f64a09..cbbd9db2f3 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -181,14 +181,10 @@ library with all its models, may take around 30 min to build.  Of
 course you only need to do that once.
 
 See the list of KIM model drivers here:
-https://openkim.org/kim-items/model-drivers/alphabetical
+https://openkim.org/browse/model-drivers/alphabetical
 
 See the list of all KIM models here:
-https://openkim.org/kim-items/models/by-model-drivers
-
-See the list of example KIM models included by default here:
-https://openkim.org/kim-api on the "What is in the KIM API source
-package?" page.
+https://openkim.org/browse/models/by-model-drivers
 
 [CMake build]:
 
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 67ab0b6c07..c5d42403e3 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -31,14 +31,10 @@ element or alloy and set of parameters, e.g. EAM for Cu with a
 specific EAM potential file.
 
 See the current list of "KIM model
-drivers"_https://openkim.org/kim-items/model-drivers/alphabetical.
+drivers"_https://openkim.org/browse/model-drivers/alphabetical.
 
 See the current list of all "KIM
-models"_https://openkim.org/kim-items/models/by-model-drivers
-
-See the list of "example KIM models"_https://openkim.org/kim-api which
-are included in the KIM library by default, in the "What is in the KIM
-API source package?" section.
+models"_https://openkim.org/browse/models/by-model-drivers
 
 To use this pair style, you must first download and install the KIM
 API library from the "OpenKIM website"_https://openkim.org.  The KIM
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 7a3d9c148d..dfb6bc53dc 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -40,10 +40,10 @@ make lib-kim args="-b -a everything"   # install KIM API lib with all models
 make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005"    # only add one model or model driver
 
 See the list of KIM model drivers here:
-https://openkim.org/kim-items/model-drivers/alphabetical
+https://openkim.org/browse/model-drivers/alphabetical
 
 See the list of all KIM models here:
-https://openkim.org/kim-items/models/by-model-drivers
+https://openkim.org/browse/models/by-model-drivers
 """
 
 pgroup = parser.add_mutually_exclusive_group()

From 436e02aa6e0b7cee95d35a6cf2d56e051c7b58ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Mar 2019 16:59:17 -0500
Subject: [PATCH 394/405] small corrections/clarifications to the pull request
 template

---
 .github/PULL_REQUEST_TEMPLATE.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
index 83892035c0..9e43aa0244 100644
--- a/.github/PULL_REQUEST_TEMPLATE.md
+++ b/.github/PULL_REQUEST_TEMPLATE.md
@@ -4,7 +4,7 @@ _Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in
 
 **Related Issues**
 
-__If this addresses an open GitHub Issue, mention the issue number here. Use the phrases `fixes #221` or `closes #135`, when you want those issues to be automatically closed when the pull request is merged_
+_If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged_
 
 **Author(s)**
 
@@ -16,7 +16,7 @@ By submitting this pull request, I agree, that my contribution will be included
 
 **Backward Compatibility**
 
-_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
+_Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why_
 
 **Implementation Notes**
 
@@ -24,7 +24,7 @@ _Provide any relevant details about how the changes are implemented, how correct
 
 **Post Submission Checklist**
 
-_Please check the fields below as they are completed **after** the pull request has been submitted_
+_Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply_
 
 - [ ] The feature or features in this pull request is complete
 - [ ] Licensing information is complete

From fe56cf04bca5db169502d59801876eb5401c6a66 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Mar 2019 17:04:14 -0500
Subject: [PATCH 395/405] simplify the detection of whether the source folder
 is checked out from a local git repo

---
 cmake/CMakeLists.txt | 30 ++++++++++++------------------
 1 file changed, 12 insertions(+), 18 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ec32049445..1b0272c5e7 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1336,26 +1336,20 @@ set(temp_git_commit "(unknown)")
 set(temp_git_branch "(unknown)")
 set(temp_git_describe "(unknown)")
 set(temp_git_info "false")
-if(GIT_FOUND)
-  execute_process(COMMAND ${GIT_EXECUTABLE} describe HEAD
-    RESULT_VARIABLE temp_in_git_checkout
+if(GIT_FOUND AND EXISTS ${CMAKE_SOURCE_DIR}/.git)
+  set(temp_git_info "true")
+  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
+    OUTPUT_VARIABLE temp_git_commit
+    ERROR_QUIET
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
+    OUTPUT_VARIABLE temp_git_branch
+    ERROR_QUIET
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+  execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified
+    OUTPUT_VARIABLE temp_git_describe
     ERROR_QUIET
     OUTPUT_STRIP_TRAILING_WHITESPACE)
-  if(temp_in_git_checkout EQUAL 0)
-    set(temp_git_info "true")
-    execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
-      OUTPUT_VARIABLE temp_git_commit
-      ERROR_QUIET
-      OUTPUT_STRIP_TRAILING_WHITESPACE)
-    execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
-      OUTPUT_VARIABLE temp_git_branch
-      ERROR_QUIET
-      OUTPUT_STRIP_TRAILING_WHITESPACE)
-    execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified
-      OUTPUT_VARIABLE temp_git_describe
-      ERROR_QUIET
-      OUTPUT_STRIP_TRAILING_WHITESPACE)
-  endif()
 endif()
 
 set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")

From 2918dae87e23745aa7f20f81e2a5b32abe8176f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Mar 2019 17:12:41 -0500
Subject: [PATCH 396/405] correct variable name and path to find the local .git
 folder

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 1b0272c5e7..12a34fabc1 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1336,7 +1336,7 @@ set(temp_git_commit "(unknown)")
 set(temp_git_branch "(unknown)")
 set(temp_git_describe "(unknown)")
 set(temp_git_info "false")
-if(GIT_FOUND AND EXISTS ${CMAKE_SOURCE_DIR}/.git)
+if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git)
   set(temp_git_info "true")
   execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
     OUTPUT_VARIABLE temp_git_commit

From 4e632d1b79e59d1b7bdd644a63289487412e7f55 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Mar 2019 17:32:08 -0500
Subject: [PATCH 397/405] implement another suggestion from @junghans

---
 cmake/CMakeLists.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 12a34fabc1..f6f822676e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1338,15 +1338,15 @@ set(temp_git_describe "(unknown)")
 set(temp_git_info "false")
 if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git)
   set(temp_git_info "true")
-  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
+  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD
     OUTPUT_VARIABLE temp_git_commit
     ERROR_QUIET
     OUTPUT_STRIP_TRAILING_WHITESPACE)
-  execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
+  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD
     OUTPUT_VARIABLE temp_git_branch
     ERROR_QUIET
     OUTPUT_STRIP_TRAILING_WHITESPACE)
-  execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified
+  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified
     OUTPUT_VARIABLE temp_git_describe
     ERROR_QUIET
     OUTPUT_STRIP_TRAILING_WHITESPACE)

From 9408dd6e925c38819b6b207775a5b21ca720f0c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 6 Mar 2019 18:41:43 -0500
Subject: [PATCH 398/405] use simpler way whether we are inside a git checkout
 in conventional build

---
 src/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Makefile b/src/Makefile
index f720abe6ec..f1030ae08f 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -171,7 +171,7 @@ gitversion:
 	@echo 'Gathering git version information'
 	@echo '#ifndef LMP_GIT_VERSION_H' >  ${TMPNAME}.lmpgitversion
 	@echo '#define LMP_GIT_VERSION_H' >> ${TMPNAME}.lmpgitversion
-	@if (type git && git describe HEAD ) >> /dev/null 2>> /dev/null ; then \
+	@if (type git && test -e ../.git ) >> /dev/null 2>> /dev/null ; then \
 	  git='true';					\
 	  commit=$$(git rev-parse HEAD);		\
 	  branch=$$(git rev-parse --abbrev-ref HEAD);	\

From f0e48931e40d833ab964b7abcfb5a08df5f4a3d7 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 7 Mar 2019 10:17:32 -0700
Subject: [PATCH 399/405] Remove deprecated KOKKO_HAVE macros

---
 src/KOKKOS/angle_charmm_kokkos.cpp               |  2 +-
 src/KOKKOS/angle_class2_kokkos.cpp               |  2 +-
 src/KOKKOS/angle_cosine_kokkos.cpp               |  2 +-
 src/KOKKOS/angle_harmonic_kokkos.cpp             |  2 +-
 src/KOKKOS/atom_vec_kokkos.h                     |  2 +-
 src/KOKKOS/bond_class2_kokkos.cpp                |  2 +-
 src/KOKKOS/bond_fene_kokkos.cpp                  |  2 +-
 src/KOKKOS/bond_harmonic_kokkos.cpp              |  2 +-
 src/KOKKOS/compute_temp_kokkos.cpp               |  2 +-
 src/KOKKOS/dihedral_charmm_kokkos.cpp            |  2 +-
 src/KOKKOS/dihedral_class2_kokkos.cpp            |  2 +-
 src/KOKKOS/dihedral_opls_kokkos.cpp              |  2 +-
 src/KOKKOS/fix_dpd_energy_kokkos.cpp             |  2 +-
 src/KOKKOS/fix_enforce2d_kokkos.cpp              |  2 +-
 src/KOKKOS/fix_eos_table_rx_kokkos.cpp           |  2 +-
 src/KOKKOS/fix_freeze_kokkos.cpp                 |  2 +-
 src/KOKKOS/fix_gravity_kokkos.cpp                |  2 +-
 src/KOKKOS/fix_langevin_kokkos.cpp               |  2 +-
 src/KOKKOS/fix_momentum_kokkos.cpp               |  2 +-
 src/KOKKOS/fix_neigh_history_kokkos.cpp          |  2 +-
 src/KOKKOS/fix_nh_kokkos.cpp                     |  2 +-
 src/KOKKOS/fix_nph_kokkos.cpp                    |  2 +-
 src/KOKKOS/fix_npt_kokkos.cpp                    |  2 +-
 src/KOKKOS/fix_nve_kokkos.cpp                    |  2 +-
 src/KOKKOS/fix_nve_sphere_kokkos.cpp             |  2 +-
 src/KOKKOS/fix_nvt_kokkos.cpp                    |  2 +-
 src/KOKKOS/fix_qeq_reax_kokkos.cpp               |  2 +-
 src/KOKKOS/fix_rx_kokkos.cpp                     |  2 +-
 src/KOKKOS/fix_setforce_kokkos.cpp               |  2 +-
 src/KOKKOS/fix_shardlow_kokkos.cpp               |  2 +-
 src/KOKKOS/fix_wall_lj93_kokkos.cpp              |  2 +-
 src/KOKKOS/fix_wall_reflect_kokkos.cpp           |  2 +-
 src/KOKKOS/gridcomm_kokkos.cpp                   |  2 +-
 src/KOKKOS/improper_class2_kokkos.cpp            |  2 +-
 src/KOKKOS/improper_harmonic_kokkos.cpp          |  2 +-
 src/KOKKOS/kokkos.cpp                            | 10 +++++-----
 src/KOKKOS/kokkos_type.h                         | 10 +++++-----
 src/KOKKOS/nbin_kokkos.cpp                       |  2 +-
 src/KOKKOS/nbin_ssa_kokkos.cpp                   |  2 +-
 src/KOKKOS/neigh_bond_kokkos.cpp                 |  2 +-
 src/KOKKOS/neigh_list_kokkos.cpp                 |  2 +-
 src/KOKKOS/npair_copy_kokkos.cpp                 |  2 +-
 src/KOKKOS/npair_halffull_kokkos.cpp             |  2 +-
 src/KOKKOS/npair_kokkos.cpp                      | 16 ++++++++--------
 src/KOKKOS/npair_kokkos.h                        |  6 +++---
 src/KOKKOS/npair_skip_kokkos.cpp                 |  2 +-
 src/KOKKOS/npair_ssa_kokkos.cpp                  |  2 +-
 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp         |  2 +-
 src/KOKKOS/pair_buck_coul_long_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_buck_kokkos.cpp                  |  2 +-
 src/KOKKOS/pair_coul_cut_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_coul_debye_kokkos.cpp            |  2 +-
 src/KOKKOS/pair_coul_dsf_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_coul_long_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_coul_wolf_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_eam_alloy_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_eam_fs_kokkos.cpp                |  2 +-
 src/KOKKOS/pair_eam_kokkos.cpp                   |  2 +-
 src/KOKKOS/pair_exp6_rx_kokkos.cpp               | 16 ++++++++--------
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp    |  2 +-
 ...air_lj_charmm_coul_charmm_implicit_kokkos.cpp |  2 +-
 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp |  2 +-
 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp   |  2 +-
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp    |  2 +-
 src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp   |  2 +-
 src/KOKKOS/pair_lj_class2_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp       |  2 +-
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp     |  2 +-
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp       |  2 +-
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp      |  2 +-
 src/KOKKOS/pair_lj_cut_kokkos.cpp                |  2 +-
 src/KOKKOS/pair_lj_expand_kokkos.cpp             |  2 +-
 .../pair_lj_gromacs_coul_gromacs_kokkos.cpp      |  2 +-
 src/KOKKOS/pair_lj_gromacs_kokkos.cpp            |  2 +-
 src/KOKKOS/pair_lj_sdk_kokkos.cpp                |  2 +-
 src/KOKKOS/pair_morse_kokkos.cpp                 |  2 +-
 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp         |  2 +-
 src/KOKKOS/pair_reaxc_kokkos.cpp                 |  2 +-
 src/KOKKOS/pair_snap_kokkos.cpp                  |  2 +-
 src/KOKKOS/pair_sw_kokkos.cpp                    |  2 +-
 src/KOKKOS/pair_table_kokkos.cpp                 |  2 +-
 src/KOKKOS/pair_table_rx_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_tersoff_kokkos.cpp               |  2 +-
 src/KOKKOS/pair_tersoff_mod_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_tersoff_zbl_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_vashishta_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_yukawa_kokkos.cpp                |  2 +-
 src/KOKKOS/pair_zbl_kokkos.cpp                   |  2 +-
 src/KOKKOS/pppm_kokkos.cpp                       |  4 ++--
 src/KOKKOS/rand_pool_wrap_kokkos.h               |  2 +-
 src/KOKKOS/region_block_kokkos.cpp               |  2 +-
 92 files changed, 117 insertions(+), 117 deletions(-)

diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 7a83e0d654..ec2955b28d 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -447,7 +447,7 @@ void AngleCharmmKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class AngleCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index 289753a3ee..fe5b1895fe 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -598,7 +598,7 @@ void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class AngleClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
index d22ad20f55..08faa254f4 100644
--- a/src/KOKKOS/angle_cosine_kokkos.cpp
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -387,7 +387,7 @@ void AngleCosineKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleCosineKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class AngleCosineKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 250397c8e3..8cdab2063a 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -405,7 +405,7 @@ void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const
 
 namespace LAMMPS_NS {
 template class AngleHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class AngleHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index efe55c47ad..51ae226cc3 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -125,7 +125,7 @@ class AtomVecKokkos : public AtomVec {
   size_t buffer_size;
   void* buffer;
 
-  #ifdef KOKKOS_HAVE_CUDA
+  #ifdef KOKKOS_ENABLE_CUDA
   template<class ViewType>
   Kokkos::View<typename ViewType::data_type,
                typename ViewType::array_layout,
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index cb625f06c1..d84b3d390c 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -366,7 +366,7 @@ void BondClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const in
 
 namespace LAMMPS_NS {
 template class BondClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class BondClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index 4342223f7e..d37943ba82 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -401,7 +401,7 @@ void BondFENEKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int
 
 namespace LAMMPS_NS {
 template class BondFENEKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class BondFENEKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 35b957ffd3..6cdd4fe856 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -340,7 +340,7 @@ void BondHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const
 
 namespace LAMMPS_NS {
 template class BondHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class BondHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp
index d94c6e76b5..7b76f54f57 100644
--- a/src/KOKKOS/compute_temp_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_kokkos.cpp
@@ -153,7 +153,7 @@ void ComputeTempKokkos<DeviceType>::operator()(TagComputeTempVector<RMASS>, cons
 
 namespace LAMMPS_NS {
 template class ComputeTempKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class ComputeTempKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index 9e25dda894..3931309dc1 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -786,7 +786,7 @@ void DihedralCharmmKokkos<DeviceType>::ev_tally(EVM_FLOAT &evm, const int i, con
 
 namespace LAMMPS_NS {
 template class DihedralCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class DihedralCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index de1d9c5458..c7db07a6cb 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -1127,7 +1127,7 @@ void DihedralClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
 
 namespace LAMMPS_NS {
 template class DihedralClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class DihedralClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index 3f34c2f5f3..9d01cf1a54 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -536,7 +536,7 @@ void DihedralOPLSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const
 
 namespace LAMMPS_NS {
 template class DihedralOPLSKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class DihedralOPLSKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
index b12c6a476e..d092cb4802 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -90,7 +90,7 @@ void FixDPDenergyKokkos<DeviceType>::final_integrate()
 
 namespace LAMMPS_NS {
 template class FixDPDenergyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixDPDenergyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index f4f239123b..346e440f55 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -162,7 +162,7 @@ void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
 
 namespace LAMMPS_NS {
 template class FixEnforce2DKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixEnforce2DKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index 39f612ec46..2f730d1193 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -563,7 +563,7 @@ void FixEOStableRXKokkos<DeviceType>::create_kokkos_tables()
 
 namespace LAMMPS_NS {
 template class FixEOStableRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixEOStableRXKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp
index ccf7c7ff85..fb0c3841e6 100644
--- a/src/KOKKOS/fix_freeze_kokkos.cpp
+++ b/src/KOKKOS/fix_freeze_kokkos.cpp
@@ -118,7 +118,7 @@ void FixFreezeKokkos<DeviceType>::operator()(const int i, OriginalForce &origina
 
 namespace LAMMPS_NS {
 template class FixFreezeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixFreezeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp
index 2aff7af56c..5d3b4f62fb 100644
--- a/src/KOKKOS/fix_gravity_kokkos.cpp
+++ b/src/KOKKOS/fix_gravity_kokkos.cpp
@@ -115,7 +115,7 @@ void FixGravityKokkos<DeviceType>::operator()(TagFixGravityMass, const int i, do
 
 namespace LAMMPS_NS {
 template class FixGravityKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixGravityKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 63b749a556..0947fee693 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -774,7 +774,7 @@ void FixLangevinKokkos<DeviceType>::cleanup_copy()
 
 namespace LAMMPS_NS {
 template class FixLangevinKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixLangevinKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp
index 493dffc3d9..38500531ca 100644
--- a/src/KOKKOS/fix_momentum_kokkos.cpp
+++ b/src/KOKKOS/fix_momentum_kokkos.cpp
@@ -199,7 +199,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
 namespace LAMMPS_NS {
 template class FixMomentumKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixMomentumKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index ea0bd138f4..5f53950fe6 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -329,7 +329,7 @@ int FixNeighHistoryKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
 
 namespace LAMMPS_NS {
 template class FixNeighHistoryKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNeighHistoryKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 9e86e47bc9..ba6e8919ea 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -733,7 +733,7 @@ void FixNHKokkos<DeviceType>::pre_exchange()
 
 namespace LAMMPS_NS {
 template class FixNHKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNHKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp
index ed825ad9ee..c5072e6ae9 100644
--- a/src/KOKKOS/fix_nph_kokkos.cpp
+++ b/src/KOKKOS/fix_nph_kokkos.cpp
@@ -71,7 +71,7 @@ FixNPHKokkos<DeviceType>::FixNPHKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNPHKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNPHKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp
index b33e733aee..c488c8e4f3 100644
--- a/src/KOKKOS/fix_npt_kokkos.cpp
+++ b/src/KOKKOS/fix_npt_kokkos.cpp
@@ -71,7 +71,7 @@ FixNPTKokkos<DeviceType>::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNPTKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNPTKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 621f16f420..052bf411d6 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -172,7 +172,7 @@ void FixNVEKokkos<DeviceType>::cleanup_copy()
 
 namespace LAMMPS_NS {
 template class FixNVEKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNVEKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
index 9c408d0630..95945a858f 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
@@ -149,7 +149,7 @@ void FixNVESphereKokkos<DeviceType>::final_integrate_item(const int i) const
 
 namespace LAMMPS_NS {
 template class FixNVESphereKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNVESphereKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 8b2d936274..4db42a62fb 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -52,7 +52,7 @@ FixNVTKokkos<DeviceType>::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNVTKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixNVTKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 52a90eda01..9969ab7257 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -1266,7 +1266,7 @@ int FixQEqReaxKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
 
 namespace LAMMPS_NS {
 template class FixQEqReaxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixQEqReaxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index f636f6454d..80333e1e9b 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -2276,7 +2276,7 @@ void FixRxKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
 
 namespace LAMMPS_NS {
 template class FixRxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixRxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 5150c71249..5d15b88d76 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -184,7 +184,7 @@ void FixSetForceKokkos<DeviceType>::operator()(TagFixSetForceNonConstant, const
 
 namespace LAMMPS_NS {
 template class FixSetForceKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixSetForceKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 99e51ebe38..968f877abd 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -808,7 +808,7 @@ double FixShardlowKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class FixShardlowKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixShardlowKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 3aaa45f8a8..5dbb054175 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -98,7 +98,7 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall)
 
 namespace LAMMPS_NS {
 template class FixWallLJ93Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixWallLJ93Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 2516ac6577..75a5c1a81e 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -107,7 +107,7 @@ void FixWallReflectKokkos<DeviceType>::operator()(TagFixWallReflectPostIntegrate
 
 namespace LAMMPS_NS {
 template class FixWallReflectKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class FixWallReflectKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 64a9d6992f..14b84a5733 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -652,7 +652,7 @@ double GridCommKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class GridCommKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class GridCommKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index 2a7e8076d4..e3af52b494 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -1134,7 +1134,7 @@ void ImproperClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
 
 namespace LAMMPS_NS {
 template class ImproperClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class ImproperClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index b364d0b0c7..4d41f3ef48 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -484,7 +484,7 @@ void ImproperHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, co
 
 namespace LAMMPS_NS {
 template class ImproperHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class ImproperHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 9973b5a688..295fddc6e7 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -26,7 +26,7 @@
 #include "error.h"
 #include "memory_kokkos.h"
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 
 // for detecting GPU-direct support:
 // the function  int have_gpu_direct()
@@ -55,7 +55,7 @@ GPU_DIRECT_UNKNOWN
 GPU_DIRECT_UNKNOWN
 #endif
 
-#endif // KOKKOS_HAVE_CUDA
+#endif // KOKKOS_ENABLE_CUDA
 
 using namespace LAMMPS_NS;
 
@@ -92,7 +92,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"g") == 0 ||
                strcmp(arg[iarg],"gpus") == 0) {
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
       error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
@@ -142,7 +142,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     if (logfile) fprintf(logfile,"  will use up to %d GPU(s) per node\n",ngpu);
   }
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   if (ngpu <= 0)
     error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");
 
@@ -166,7 +166,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   }
 #endif
 
-#ifndef KOKKOS_HAVE_SERIAL
+#ifndef KOKKOS_ENABLE_SERIAL
   if (num_threads == 1)
     error->warning(FLERR,"When using a single thread, the Kokkos Serial backend "
                          "(i.e. Makefile.kokkos_mpi_only) gives better performance "
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index b88c92ff73..eb432cefae 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -24,7 +24,7 @@
 
 enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u};
 
-#if defined(KOKKOS_HAVE_CXX11)
+#if defined(KOKKOS_ENABLE_CXX11)
 #undef ISFINITE
 #define ISFINITE(x) std::isfinite(x)
 #endif
@@ -201,7 +201,7 @@ template<>
 struct ExecutionSpaceFromDevice<LMPHostType> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Host;
 };
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template<>
 struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
@@ -776,7 +776,7 @@ typedef tdual_int_64::t_dev_um t_int_64_um;
 
 };
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template <>
 struct ArrayTypes<LMPHostType> {
 
@@ -1087,12 +1087,12 @@ struct params_lj_coul {
   F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
 };
 
-#if defined(KOKKOS_HAVE_CXX11)
+#if defined(KOKKOS_ENABLE_CXX11)
 #undef ISFINITE
 #define ISFINITE(x) std::isfinite(x)
 #endif
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 #define LAMMPS_LAMBDA [=] __device__
 #else
 #define LAMMPS_LAMBDA [=]
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index c35c349675..090519a5a8 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -146,7 +146,7 @@ void NBinKokkos<DeviceType>::binatomsItem(const int &i) const
 
 namespace LAMMPS_NS {
 template class NBinKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NBinKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index d040ee2c83..ecf0e08535 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -301,7 +301,7 @@ void NBinSSAKokkos<DeviceType>::sortBin(
 
 namespace LAMMPS_NS {
 template class NBinSSAKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NBinSSAKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index 615dc94ee2..05a6fd605c 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -1301,7 +1301,7 @@ void NeighBondKokkos<DeviceType>::update_domain_variables()
 
 namespace LAMMPS_NS {
 template class NeighBondKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NeighBondKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index 93cf0af937..1c78fe3a68 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -53,7 +53,7 @@ void NeighListKokkos<Device>::grow(int nmax)
 
 namespace LAMMPS_NS {
 template class NeighListKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NeighListKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 8702816033..7dde05745c 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -53,7 +53,7 @@ void NPairCopyKokkos<DeviceType>::build(NeighList *list)
 
 namespace LAMMPS_NS {
 template class NPairCopyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NPairCopyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
index 67481985da..cc8f663ef2 100644
--- a/src/KOKKOS/npair_halffull_kokkos.cpp
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -121,7 +121,7 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
 namespace LAMMPS_NS {
 template class NPairHalffullKokkos<LMPDeviceType,0>;
 template class NPairHalffullKokkos<LMPDeviceType,1>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NPairHalffullKokkos<LMPHostType,0>;
 template class NPairHalffullKokkos<LMPHostType,1>;
 #endif
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 88017c3f9d..5e1b7b0414 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -187,7 +187,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
 
     Kokkos::deep_copy(data.resize, data.h_resize);
     Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs);
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
     #define BINS_PER_BLOCK 2
     const int factor = atoms_per_bin<64?2:1;
     Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,atoms_per_bin*factor);
@@ -202,7 +202,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
       if (newton_pair) {
 	if (SIZE) {
 	  NPairKokkosBuildFunctorSize<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 	  if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
 	    Kokkos::parallel_for(config, f);
 	  else
@@ -212,7 +212,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
 #endif
 	} else {
 	  NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 	  if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
 	    Kokkos::parallel_for(config, f);
 	  else
@@ -224,7 +224,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
       } else {
 	if (SIZE) {
 	  NPairKokkosBuildFunctorSize<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 	  if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
 	    Kokkos::parallel_for(config, f);
 	  else
@@ -234,7 +234,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
 #endif
 	} else {
 	  NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 	  if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
 	    Kokkos::parallel_for(config, f);
 	  else
@@ -470,7 +470,7 @@ void NeighborKokkosExecute<DeviceType>::
 
 /* ---------------------------------------------------------------------- */
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 extern __shared__ X_FLOAT sharedmem[];
 
 /* ---------------------------------------------------------------------- */
@@ -910,7 +910,7 @@ void NeighborKokkosExecute<DeviceType>::
 
 /* ---------------------------------------------------------------------- */
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template<class DeviceType> template<int HalfNeigh,int Newton,int Tri>
 __device__ inline
 void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const
@@ -1093,7 +1093,7 @@ template class NPairKokkos<LMPDeviceType,1,1,0,0>;
 template class NPairKokkos<LMPDeviceType,1,0,1,0>;
 template class NPairKokkos<LMPDeviceType,1,0,0,1>;
 template class NPairKokkos<LMPDeviceType,1,0,1,1>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NPairKokkos<LMPHostType,0,0,0,0>;
 template class NPairKokkos<LMPHostType,0,1,0,0>;
 template class NPairKokkos<LMPHostType,1,0,0,0>;
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 970e40c9fc..62138bd524 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -311,7 +311,7 @@ class NeighborKokkosExecute
   KOKKOS_FUNCTION
   void build_ItemSize(const int &i) const;
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   template<int HalfNeigh, int Newton, int Tri>
   __device__ inline
   void build_ItemCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const;
@@ -388,7 +388,7 @@ struct NPairKokkosBuildFunctor {
   void operator() (const int & i) const {
     c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
   }
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   __device__ inline
 
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
@@ -449,7 +449,7 @@ struct NPairKokkosBuildFunctorSize {
     c.template build_ItemSize<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
   }
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   __device__ inline
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
     c.template build_ItemSizeCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp
index c537afaa6b..e614e624c9 100644
--- a/src/KOKKOS/npair_skip_kokkos.cpp
+++ b/src/KOKKOS/npair_skip_kokkos.cpp
@@ -151,7 +151,7 @@ void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCountLocal, const int &
 
 namespace LAMMPS_NS {
 template class NPairSkipKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NPairSkipKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index d17e341f15..5234c4e6d2 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -751,7 +751,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_ghosts_onePhase(int workPhase) con
 
 namespace LAMMPS_NS {
 template class NPairSSAKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class NPairSSAKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 9c12d2c978..18d09965be 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -360,7 +360,7 @@ double PairBuckCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairBuckCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 4978d3d7fc..0b44a83ebb 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -522,7 +522,7 @@ double PairBuckCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairBuckCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index 8785700186..999aefe4c3 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -274,7 +274,7 @@ double PairBuckKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairBuckKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index b6e36d4f0d..7d29adc625 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -280,7 +280,7 @@ double PairCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index 5d15be7d76..3de83b5bc4 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -323,7 +323,7 @@ double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulDebyeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairCoulDebyeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index a714f665f7..7d03ee4968 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -422,7 +422,7 @@ int PairCoulDSFKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairCoulDSFKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairCoulDSFKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index 1e8c6c5f4e..73b9521da0 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -471,7 +471,7 @@ double PairCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 2bff824c3d..fe9c581cc1 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -424,7 +424,7 @@ int PairCoulWolfKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairCoulWolfKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairCoulWolfKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index 3282c9da1e..d2fcc81ea4 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -795,7 +795,7 @@ int PairDPDfdtEnergyKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairDPDfdtEnergyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairDPDfdtEnergyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index e198ddb85a..6039282141 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -1199,7 +1199,7 @@ void PairEAMAlloyKokkos<DeviceType>::file2array_alloy()
 
 namespace LAMMPS_NS {
 template class PairEAMAlloyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairEAMAlloyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index f5e4445db3..81d9ba8326 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -1208,7 +1208,7 @@ void PairEAMFSKokkos<DeviceType>::file2array_fs()
 
 namespace LAMMPS_NS {
 template class PairEAMFSKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairEAMFSKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 6ef3d99ac3..22383f57c5 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -899,7 +899,7 @@ void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &
 
 namespace LAMMPS_NS {
 template class PairEAMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairEAMKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index f38feea5f4..df24a5f4c7 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -232,7 +232,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
      } else
        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxZeroMixingWeights>(0,np_total),*this);
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxgetMixingWeights>(0,np_total),*this);
 #else
      int errorFlag = 0;
@@ -277,7 +277,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   EV_FLOAT ev;
 
-#ifdef KOKKOS_HAVE_CUDA  // Use atomics
+#ifdef KOKKOS_ENABLE_CUDA  // Use atomics
 
   if (neighflag == HALF) {
     if (newton_pair) {
@@ -814,7 +814,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
   }
 
   int tid = 0;
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
   typedef Kokkos::Experimental::UniqueToken<
     DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
   unique_token_type unique_token;
@@ -1156,7 +1156,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
   t_uCG(tid,i) += uCG_i;
   t_uCGnew(tid,i) += uCGnew_i;
 
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
   unique_token.release(tid);
 #endif
 }
@@ -1189,7 +1189,7 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
   Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;
 
   int tid = 0;
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
   typedef Kokkos::Experimental::UniqueToken<
     DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
   unique_token_type unique_token;
@@ -1623,7 +1623,7 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
     t_uCGnew(tid,i) += uCGnew_i;
   }
 
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
   unique_token.release(tid);
 #endif
 }
@@ -2128,7 +2128,7 @@ void partition_range( const int begin, const int end, int &thread_begin, int &th
 
 /* ---------------------------------------------------------------------- */
 
-#ifndef KOKKOS_HAVE_CUDA
+#ifndef KOKKOS_ENABLE_CUDA
 template<class DeviceType>
   template<class ArrayT>
 void PairExp6rxKokkos<DeviceType>::getMixingWeightsVect(const int np_total, int errorFlag,
@@ -2654,7 +2654,7 @@ int PairExp6rxKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairExp6rxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairExp6rxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 09e6c709a4..189407b541 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -581,7 +581,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT &ev, int
 
 namespace LAMMPS_NS {
 template class PairGranHookeHistoryKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairGranHookeHistoryKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index d0d290d1f1..ce7df2bec1 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -528,7 +528,7 @@ double PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulCharmmImplicitKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCharmmCoulCharmmImplicitKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 2203dfa2a0..b31282e595 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -529,7 +529,7 @@ double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCharmmCoulCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index e1ecfbac3c..5d8a202aa4 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -536,7 +536,7 @@ double PairLJCharmmCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCharmmCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index abd0183e21..6eb3028101 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -364,7 +364,7 @@ double PairLJClass2CoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2CoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJClass2CoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 5f850689d4..a388694876 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -517,7 +517,7 @@ double PairLJClass2CoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2CoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJClass2CoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index 063753f1f8..33d1477443 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -292,7 +292,7 @@ double PairLJClass2Kokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index a2067f8cf9..6001fabbed 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -357,7 +357,7 @@ double PairLJCutCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCutCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index 277f1f658c..10923bc5da 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -386,7 +386,7 @@ double PairLJCutCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulDebyeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCutCoulDebyeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index 165bd97276..47aa2ea7cc 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -377,7 +377,7 @@ double PairLJCutCoulDSFKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulDSFKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCutCoulDSFKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index d02e83eb11..fa36cb1866 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -515,7 +515,7 @@ double PairLJCutCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCutCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index daaab8d29e..9b0ff902af 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -289,7 +289,7 @@ double PairLJCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 55c8b200ef..3b8b9343d8 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -297,7 +297,7 @@ double PairLJExpandKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJExpandKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJExpandKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index b7fb5acccb..d06ad9b44e 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -516,7 +516,7 @@ double PairLJGromacsCoulGromacsKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJGromacsCoulGromacsKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJGromacsCoulGromacsKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 5d2725ccdd..d447846333 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -348,7 +348,7 @@ double PairLJGromacsKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJGromacsKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJGromacsKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 8f719582fa..990e464341 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -326,7 +326,7 @@ double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJSDKKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairLJSDKKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 97c5f9be84..ab5eb817a1 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -303,7 +303,7 @@ double PairMorseKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairMorseKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairMorseKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index a6af26cb0f..5f19d73dfa 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -993,7 +993,7 @@ void PairMultiLucyRXKokkos<DeviceType>::settings(int narg, char **arg)
 
 namespace LAMMPS_NS {
 template class PairMultiLucyRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairMultiLucyRXKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 9930894f45..56d2ebd8aa 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -4292,7 +4292,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxFindBondSpecies, const int
 }
 
 template class PairReaxCKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairReaxCKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp
index 32510721d3..76d6aa5462 100644
--- a/src/KOKKOS/pair_snap_kokkos.cpp
+++ b/src/KOKKOS/pair_snap_kokkos.cpp
@@ -16,7 +16,7 @@
 
 namespace LAMMPS_NS {
 template class PairSNAPKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairSNAPKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index 5452d2293f..24022475ab 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -972,7 +972,7 @@ void PairSWKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
 
 namespace LAMMPS_NS {
 template class PairSWKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairSWKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index b72df04c5f..9522e94706 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -550,7 +550,7 @@ void PairTableKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairTableKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairTableKokkos<LMPHostType>;
 #endif
 
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index 30ca54986b..376984afa2 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -1301,7 +1301,7 @@ void PairTableRXKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairTableRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairTableRXKokkos<LMPHostType>;
 #endif
 
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index c3e1494d0b..a6668ca064 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -1289,7 +1289,7 @@ int PairTersoffKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairTersoffKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 61493794ba..303d2bdfda 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -1292,7 +1292,7 @@ int PairTersoffMODKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffMODKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairTersoffMODKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index f51da2afde..ad4a2d444e 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -1386,7 +1386,7 @@ int PairTersoffZBLKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffZBLKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairTersoffZBLKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 3d4bd22a3c..78ab8bfc85 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -947,7 +947,7 @@ void PairVashishtaKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
 
 namespace LAMMPS_NS {
 template class PairVashishtaKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairVashishtaKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 8fc2fda120..951613a33e 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -295,7 +295,7 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
 
 namespace LAMMPS_NS {
 template class PairYukawaKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairYukawaKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index f57d5eaad0..bcf33b405d 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -433,7 +433,7 @@ void PairZBLKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairZBLKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PairZBLKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 7a02e973b1..bcac29ba9b 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -1648,7 +1648,7 @@ void PPPMKokkos<DeviceType>::make_rho()
 
   nlocal = atomKK->nlocal;
 
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_atomic>(0,nlocal),*this);
   copymode = 0;
@@ -3121,7 +3121,7 @@ double PPPMKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class PPPMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class PPPMKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h
index 12255a8a62..c1461c5216 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.h
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.h
@@ -50,7 +50,7 @@ class RandPoolWrap : protected Pointers {
   KOKKOS_INLINE_FUNCTION
   RandWrap get_state() const
   {
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
     error->all(FLERR,"Cannot use Marsaglia RNG with GPUs");
 #endif
 
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 8ff6e8937d..730ef81466 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -167,7 +167,7 @@ void RegBlockKokkos<DeviceType>::rotate(double &x, double &y, double &z, double
 
 namespace LAMMPS_NS {
 template class RegBlockKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
 template class RegBlockKokkos<LMPHostType>;
 #endif
 }

From 0edc588458d571e3664614ab33e55f320f1ed8f3 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 7 Mar 2019 10:23:17 -0700
Subject: [PATCH 400/405] Replace deprecated Kokkos capacity() with span()

---
 src/KOKKOS/atom_vec_kokkos.h | 20 ++++++++++----------
 src/KOKKOS/kokkos_type.h     |  2 +-
 2 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index 51ae226cc3..b36edf4e2d 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -139,11 +139,11 @@ class AtomVecKokkos : public AtomVec {
                    Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
                  Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
     if (buffer_size == 0) {
-       buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.capacity());
-       buffer_size = src.capacity();
-    } else if (buffer_size < src.capacity()) {
-       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.capacity());
-       buffer_size = src.capacity();
+       buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.span());
+       buffer_size = src.span();
+    } else if (buffer_size < src.span()) {
+       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.span());
+       buffer_size = src.span();
     }
     return mirror_type( buffer ,
                              src.extent(0) ,
@@ -165,11 +165,11 @@ class AtomVecKokkos : public AtomVec {
                    Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
                  Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
     if (buffer_size == 0) {
-       buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.capacity()*sizeof(typename ViewType::value_type));
-       buffer_size = src.capacity();
-    } else if (buffer_size < src.capacity()) {
-       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.capacity()*sizeof(typename ViewType::value_type));
-       buffer_size = src.capacity();
+       buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.span()*sizeof(typename ViewType::value_type));
+       buffer_size = src.span();
+    } else if (buffer_size < src.span()) {
+       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.span()*sizeof(typename ViewType::value_type));
+       buffer_size = src.span();
     }
     mirror_type tmp_view( (typename ViewType::value_type*)buffer ,
                              src.extent(0) ,
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index eb432cefae..ff96684edc 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -1074,7 +1074,7 @@ void memset_kokkos (ViewType &view) {
   #ifndef KOKKOS_USING_DEPRECATED_VIEW
   Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f);
   #else
-  Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f);
+  Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f);
   #endif
   ViewType::execution_space::fence();
 }

From 9cb2a5619490b52a70edb886226f9cf379995a2c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 7 Mar 2019 10:47:40 -0700
Subject: [PATCH 401/405] Remove deprecated Kokkos code

---
 src/KOKKOS/atom_vec_kokkos.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index b36edf4e2d..58f21b9cd4 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -157,7 +157,7 @@ class AtomVecKokkos : public AtomVec {
   }
 
   template<class ViewType>
-  void perform_async_copy(const ViewType& src, unsigned int space) {
+  void perform_async_copy(ViewType& src, unsigned int space) {
     typedef Kokkos::View<typename ViewType::data_type,
                  typename ViewType::array_layout,
                  typename std::conditional<
@@ -183,11 +183,11 @@ class AtomVecKokkos : public AtomVec {
     if(space == Device) {
       Kokkos::deep_copy(LMPHostType(),tmp_view,src.h_view),
       Kokkos::deep_copy(LMPHostType(),src.d_view,tmp_view);
-      src.modified_device() = src.modified_host();
+      src.clear_sync_state();
     } else {
       Kokkos::deep_copy(LMPHostType(),tmp_view,src.d_view),
       Kokkos::deep_copy(LMPHostType(),src.h_view,tmp_view);
-      src.modified_device() = src.modified_host();
+      src.clear_sync_state();
     }
   }
   #else

From 3bc815efe85dd1599455d903118b866b2297f065 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Mar 2019 15:11:33 -0500
Subject: [PATCH 402/405] fix a memory leak in fix bocs

---
 src/USER-BOCS/fix_bocs.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index bf11b1d6ba..7bdb8933e3 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -697,6 +697,11 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
                                     "of %d in read_F_table",p_basis_type);
     error->all(FLERR,errmsg);
   }
+  // cleanup
+  for (i = 0; i < N_columns; ++i) {
+    free(data[i]);
+  }
+  free(data);
   return n_entries;
 }
 

From a5c93e75a5280464c234ebaa50c652037ee8553e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Mar 2019 15:12:22 -0500
Subject: [PATCH 403/405] ignore src/lmpgitversion.h

---
 src/.gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/.gitignore b/src/.gitignore
index 9670d1ca20..d405cb209e 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -6,6 +6,7 @@
 
 /style_*.h
 /lmpinstalledpkgs.h
+/lmpgitversion.h
 
 /*_gpu.h
 /*_gpu.cpp

From e62746ef27dd6e55919383f9da625fc720515967 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Mar 2019 15:38:23 -0500
Subject: [PATCH 404/405] protect group command against options that require
 unavailble properties resulting in segfaults

---
 src/group.cpp | 15 ++++++++++++---
 1 file changed, 12 insertions(+), 3 deletions(-)

diff --git a/src/group.cpp b/src/group.cpp
index 3bc3f3d7bf..6c19af8bc6 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -207,6 +207,12 @@ void Group::assign(int narg, char **arg)
     else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
     else if (strcmp(arg[1],"id") == 0) category = ID;
 
+    if ((category == MOLECULE) && (!atom->molecular))
+      error->all(FLERR,"Group command requires atom attribute molecule");
+
+    if ((category == ID) && (!atom->tag_enable))
+      error->all(FLERR,"Group command requires atom IDs");
+
     // args = logical condition
 
     if (narg > 3 &&
@@ -362,10 +368,13 @@ void Group::assign(int narg, char **arg)
   } else if (strcmp(arg[1],"include") == 0) {
 
     if (narg != 3) error->all(FLERR,"Illegal group command");
-    if (strcmp(arg[2],"molecule") != 0)
-      error->all(FLERR,"Illegal group command");
+    if (strcmp(arg[2],"molecule") == 0) {
+      if (!atom->molecular)
+        error->all(FLERR,"Group command requires atom attribute molecule");
 
-    add_molecules(igroup,bit);
+      add_molecules(igroup,bit);
+
+    } else error->all(FLERR,"Illegal group command");
 
   // style = subtract
 

From 5608f87c15a94fc4ab1ce4b0302b5a2ecc2dcd37 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 13 Mar 2019 21:55:17 -0600
Subject: [PATCH 405/405] bond/react:unfix_deletes_internal_groups

---
 doc/src/fix_bond_react.txt       |  4 ++++
 src/USER-MISC/fix_bond_react.cpp | 14 ++++++++++++--
 2 files changed, 16 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 5da0f33e3a..af443ede92 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -385,6 +385,10 @@ No parameter of this fix can be used with the {start/stop} keywords of
 the "run"_run.html command.  This fix is not invoked during "energy
 minimization"_minimize.html.
 
+When fix bond/react is 'unfixed,' all internally-created groups are
+deleted. Therefore, fix bond/react can only be unfixed after unfixing
+all other fixes that use any group created by fix bond/react.
+
 [Restrictions:]
 
 This fix is part of the USER-MISC package.  It is only enabled if
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index c5df3ed438..5d624ad7f4 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -457,8 +457,6 @@ FixBondReact::~FixBondReact()
   memory->destroy(global_mega_glove);
 
   if (stabilization_flag == 1) {
-    delete [] exclude_group;
-
     // check nfix in case all fixes have already been deleted
     if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1);
     delete [] id_fix1;
@@ -473,6 +471,18 @@ FixBondReact::~FixBondReact()
   delete [] statted_id;
   delete [] guess_branch;
   delete [] pioneer_count;
+
+  char **newarg;
+  newarg = new char*[2];
+  newarg[0] = master_group;
+  newarg[1] = (char *) "delete";
+  group->assign(2,newarg);
+  if (stabilization_flag == 1) {
+    newarg[0] = exclude_group;
+    group->assign(2,newarg);
+    delete [] exclude_group;
+  }
+  delete [] newarg;
 }
 
 /* ---------------------------------------------------------------------- */